#------------------------------------------------------------------------------
#$Date: 2024-06-01 05:26:14 +0300 (Sat, 01 Jun 2024) $
#$Revision: 292166 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571768.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1571768
loop_
_publ_author_name
'Gueye, Papa Aly'
'Yaffa, Lamine'
'Seye, Dame'
'Ndoye, Daouda'
'Traor\'e, Bocar'
'Sidib\'e, Mamadou'
'Diop, Cheikh Abdoul Khadir'
'Shova, Sergiu'
_publ_section_title
;
Octakis(dibutylammonium) decamolybdate(VI)
;
_journal_coeditor_code WM4210
_journal_issue 5
_journal_name_full IUCrData
_journal_paper_doi 10.1107/S2414314624004632
_journal_volume 9
_journal_year 2024
_chemical_formula_iupac '(C8 H20 N)8 [Mo10 O34]'
_chemical_formula_moiety '8(C8 H20 N +), Mo10 O34 8-'
_chemical_formula_sum 'C64 H160 Mo10 N8 O34'
_chemical_formula_weight 2545.39
_chemical_name_systematic
;
Octakis(dibutylammonium) decamolybdate(VI)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha 90
_cell_angle_beta 110.0785(15)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 14.21628(18)
_cell_length_b 20.7477(2)
_cell_length_c 18.2210(2)
_cell_measurement_reflns_used 25536
_cell_measurement_temperature 130.0(2)
_cell_measurement_theta_max 76.6870
_cell_measurement_theta_min 3.2990
_cell_volume 5047.74(11)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 130.0(2)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0430
_diffrn_reflns_av_unetI/netI 0.0295
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_k_max 24
_diffrn_reflns_limit_k_min -24
_diffrn_reflns_limit_l_max 22
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 42024
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 74.489
_diffrn_reflns_theta_min 3.310
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 10.443
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.49953
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour 'clear colourless'
_exptl_crystal_density_diffrn 1.675
_exptl_crystal_description needle
_exptl_crystal_F_000 2584
_exptl_crystal_size_max 0.15
_exptl_crystal_size_mid 0.03
_exptl_crystal_size_min 0.02
_refine_diff_density_max 1.653
_refine_diff_density_min -1.090
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.024
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 541
_refine_ls_number_reflns 9853
_refine_ls_number_restraints 18
_refine_ls_restrained_S_all 1.024
_refine_ls_R_factor_all 0.0507
_refine_ls_R_factor_gt 0.0452
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+16.9839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1153
_refine_ls_wR_factor_ref 0.1194
_reflns_number_gt 8753
_reflns_number_total 9853
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm4210.cif
_cod_data_source_block I
_cod_original_cell_volume 5047.74(12)
_cod_database_code 1571768
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
0 0 1 0.29 0.30
0 0 2 214.09 6.76
0 0 3 0.15 0.87
0 0 4 61.56 3.06
0 0 -5 -0.72 1.63
0 0 -6 12.55 2.03
0 0 -7 -1.46 1.99
0 0 -8 43.65 3.46
0 0 -9 -2.90 2.40
0 0 -10 334.86 12.42
0 0 10 312.19 9.18
0 0 11 0.02 0.41
0 0 -11 1.59 2.29
0 0 11 -1.45 2.06
0 0 -12 79.40 5.70
0 0 12 74.29 5.21
0 0 12 77.77 2.51
0 0 13 -0.06 0.45
0 0 -13 -0.35 3.14
0 0 13 2.24 2.13
0 0 -14 98.92 7.20
0 0 14 113.74 3.58
0 0 15 -0.21 2.41
0 0 16 72.08 6.06
0 0 16 70.88 2.80
0 0 17 -0.28 0.99
0 0 -18 8.57 1.15
0 0 18 9.10 1.14
0 0 19 -0.91 0.90
0 0 -19 -0.68 0.98
0 0 20 157.07 5.16
0 0 -20 173.83 5.20
0 0 21 0.15 0.56
0 0 21 -0.05 0.54
0 1 1 1369.63 37.73
0 1 -1 1274.04 37.64
0 1 2 5.13 0.89
0 1 3 19.94 1.62
0 1 4 216.25 7.56
0 1 -4 205.83 7.33
0 1 5 793.07 24.43
0 1 -5 793.85 24.13
0 1 6 152.22 6.51
0 1 -6 151.20 6.26
0 1 7 4.56 1.63
0 1 -7 4.46 1.94
0 -1 -7 3.83 1.75
0 1 -8 174.69 7.48
0 -1 -8 167.57 7.19
0 1 -9 99.54 5.62
0 -1 -9 56.68 4.12
0 -1 10 0.81 0.41
0 1 -10 0.81 2.09
0 -1 -10 -0.48 1.88
0 -1 10 2.27 1.88
0 1 -11 20.17 3.17
0 -1 -11 19.19 2.99
0 1 11 16.17 0.77
0 -1 11 17.41 0.83
0 -1 11 17.54 2.73
0 -1 -12 26.08 3.52
0 1 -12 27.62 4.02
0 -1 12 28.10 1.16
0 -1 12 30.99 3.52
0 1 -13 336.98 14.14
0 -1 -13 319.04 13.51
0 -1 13 328.10 9.72
0 -1 14 2.34 0.53
0 -1 -14 -3.35 3.42
0 1 -14 4.62 3.56
0 -1 14 1.92 2.38
0 1 -15 330.71 15.63
0 -1 15 385.22 11.29
0 1 16 -0.46 1.06
0 -1 16 -2.40 3.11
0 1 17 37.31 1.89
0 1 -18 3.04 1.05
0 1 18 1.55 0.99
0 1 -19 8.00 1.06
0 1 19 7.38 1.02
0 1 -20 17.28 1.11
0 1 20 13.21 1.04
0 1 21 20.16 0.96
0 1 21 18.54 0.95
0 2 0 4162.87 120.01
0 2 0 4330.68 120.20
0 2 -1 91.20 3.31
0 2 -2 6.70 1.22
0 2 2 7.59 1.16
0 2 3 62.92 3.09
0 2 4 30.83 2.41
0 2 -5 713.88 22.35
0 2 5 739.24 22.64
0 2 -6 235.55 8.87
0 2 6 238.76 9.08
0 2 -7 143.52 6.60
0 2 7 152.46 6.74
0 -2 -8 134.40 6.16
0 2 -8 152.46 6.98
0 2 8 139.36 6.90
0 -2 -9 90.28 5.00
0 2 -9 98.28 5.71
0 -2 9 95.13 2.95
0 2 -10 164.38 7.97
0 -2 -10 160.79 7.29
0 -2 10 169.16 7.36
0 -2 10 154.41 4.70
0 2 -11 48.32 4.50
0 -2 -11 40.46 3.76
0 -2 11 43.11 1.59
0 2 11 49.38 4.07
0 -2 11 52.55 4.11
0 -2 -12 1.01 2.29
0 -2 12 1.85 0.52
0 2 12 3.68 2.14
0 -2 12 7.01 2.36
0 -2 -13 28.86 4.05
0 -2 13 25.25 1.13
0 2 13 21.38 3.35
0 -2 13 22.26 3.34
0 2 -14 46.27 5.80
0 -2 -14 64.66 2.28
0 -2 14 60.49 5.25
0 2 14 59.10 5.15
0 -2 14 50.74 1.97
0 2 15 7.53 2.80
0 -2 15 5.63 2.70
0 2 -15 4.89 3.53
0 -2 15 4.90 0.64
0 -2 16 14.46 0.84
0 2 16 13.47 3.39
0 -2 16 13.05 3.38
0 2 16 13.30 1.27
0 -2 16 14.66 1.29
0 -2 17 69.63 2.79
0 2 17 69.67 2.78
0 -2 18 -0.21 0.91
0 2 18 0.28 0.93
0 2 -18 0.37 0.97
0 -2 19 58.35 2.36
0 2 19 58.16 2.34
0 -2 -19 58.40 2.36
0 2 -19 62.49 2.37
0 -2 20 9.73 0.94
0 2 20 11.51 0.95
0 -2 -20 10.87 0.95
0 2 -20 10.87 0.95
0 2 21 1.30 0.53
0 -2 21 2.29 0.58
0 -2 21 1.81 0.54
0 2 21 1.56 0.52
0 3 0 -0.06 1.05
0 3 0 0.19 1.31
0 3 -1 0.30 1.08
0 3 -2 0.62 1.28
0 3 -3 -0.35 1.51
0 3 3 0.28 1.26
0 3 4 113.71 4.96
0 3 5 2.16 1.52
0 3 -6 120.95 5.80
0 3 6 125.85 5.81
0 3 -7 689.12 22.24
0 3 7 683.81 22.35
0 3 -8 1368.55 41.72
0 3 8 1349.56 41.95
0 -3 9 276.69 10.02
0 3 9 265.46 9.92
0 3 9 274.67 11.05
0 -3 -9 246.61 9.69
0 3 -9 268.57 10.80
0 -3 9 249.43 7.43
0 3 10 0.81 1.83
0 -3 10 0.92 1.71
0 3 -10 3.23 2.61
0 -3 -10 -0.44 1.88
0 -3 10 1.91 0.48
0 -3 11 37.49 3.61
0 3 11 33.42 3.47
0 -3 11 37.22 1.41
0 -3 -11 32.00 3.25
0 3 -11 36.00 4.33
0 3 12 204.07 9.09
0 -3 12 211.82 9.15
0 -3 -12 161.17 8.16
0 3 -12 179.99 9.66
0 -3 12 175.37 5.41
0 3 13 1.05 2.16
0 -3 13 -0.17 1.98
0 -3 -13 4.67 2.52
0 -3 13 -0.13 0.57
0 3 14 15.89 3.20
0 -3 14 19.00 3.40
0 -3 14 13.46 0.93
0 -3 -15 57.16 2.28
0 -3 15 62.01 2.44
0 3 15 62.90 2.45
0 -3 15 54.64 2.09
0 -3 15 63.54 5.57
0 3 15 61.39 5.53
0 -3 16 3.66 2.41
0 3 16 2.58 2.24
0 -3 16 2.86 0.97
0 3 16 3.64 1.00
0 -3 16 2.51 0.57
0 3 17 19.25 1.41
0 -3 17 17.69 1.40
0 3 -18 0.86 0.96
0 -3 -18 1.77 0.97
0 3 18 0.67 0.90
0 -3 18 0.58 0.95
0 3 -19 26.85 1.48
0 -3 -19 25.37 1.47
0 -3 19 27.63 1.50
0 3 19 26.58 1.46
0 3 -20 74.83 2.55
0 -3 -20 73.14 2.54
0 3 20 71.39 2.52
0 -3 20 68.35 2.52
0 -3 21 113.54 3.05
0 3 21 111.85 3.04
0 3 21 85.72 2.98
0 -3 21 78.41 2.98
0 4 0 4.68 1.54
0 4 0 5.63 1.91
0 -4 1 0.61 0.44
0 4 1 0.67 0.44
0 4 -1 0.44 1.44
0 4 -2 643.53 19.68
0 4 3 165.90 6.49
0 4 -3 167.84 6.48
0 4 4 28.49 2.49
0 4 -4 25.82 2.72
0 4 5 413.05 14.11
0 4 6 350.60 12.64
0 4 7 4.80 1.91
0 4 -7 5.14 2.34
0 4 8 932.46 29.17
0 -4 8 897.82 25.62
0 4 -8 938.31 29.07
0 4 8 862.89 27.75
0 4 9 259.71 10.82
0 -4 9 241.13 7.21
0 -4 -9 236.80 9.35
0 4 9 245.27 9.59
0 -4 9 241.15 9.57
0 4 10 6.47 2.19
0 4 10 3.53 1.90
0 -4 10 4.19 1.84
0 -4 10 5.05 0.56
0 -4 -10 2.76 1.99
0 4 -10 1.82 2.76
0 4 -11 -1.48 3.30
0 -4 -11 -1.30 1.83
0 4 11 -0.14 1.79
0 -4 11 0.27 1.80
0 -4 11 0.51 0.49
0 4 -12 98.50 7.40
0 -4 -12 93.04 5.74
0 -4 12 102.87 3.34
0 4 12 114.45 6.52
0 -4 12 114.75 6.53
0 -4 13 273.04 8.17
0 4 13 291.03 12.25
0 -4 13 302.82 12.32
0 4 14 24.07 3.61
0 -4 14 28.33 3.85
0 4 15 17.20 1.31
0 -4 15 17.36 1.31
0 4 -15 18.78 4.63
0 -4 15 17.30 3.47
0 4 15 19.10 3.56
0 -4 15 15.90 1.01
0 -4 -15 18.11 1.21
0 4 16 3.10 0.98
0 -4 16 2.92 0.96
0 4 16 1.69 2.19
0 -4 16 3.40 2.33
0 -4 16 3.57 0.66
0 -4 -16 3.79 0.75
0 4 17 89.18 3.18
0 -4 17 89.78 3.19
0 -4 -17 86.69 3.15
0 4 -17 88.64 3.18
0 4 18 1.11 0.88
0 -4 18 0.50 0.89
0 -4 -18 1.16 0.93
0 4 -18 0.94 0.94
0 -4 19 26.93 1.45
0 4 19 26.55 1.42
0 -4 -19 27.12 1.45
0 4 -19 26.33 1.45
0 4 20 98.25 3.28
0 -4 20 97.28 3.30
0 -4 -20 103.79 3.31
0 4 -20 103.75 3.31
0 4 21 -0.08 0.41
0 -4 21 0.24 0.43
0 -4 21 0.49 0.45
0 4 21 -0.12 0.41
0 5 0 0.89 2.17
0 5 0 1.29 1.73
0 5 -1 811.86 23.97
0 5 1 807.50 24.75
0 -5 1 786.67 22.48
0 -5 2 1615.43 46.67
0 5 2 1598.04 46.66
0 5 -3 38.15 3.14
0 5 4 45.27 3.19
0 5 -4 41.64 3.26
0 5 5 248.86 9.58
0 5 6 4.10 1.75
0 5 7 549.40 18.11
0 5 7 612.81 19.72
0 5 8 1139.30 34.56
0 5 -8 1173.65 34.59
0 -5 8 1031.94 32.67
0 5 8 1035.39 32.69
0 -5 8 1072.06 30.56
0 5 9 105.90 6.24
0 5 -9 103.10 6.50
0 -5 9 100.29 5.21
0 5 9 95.85 5.23
0 -5 9 99.05 3.14
0 5 10 -1.09 2.01
0 5 -10 -1.97 3.33
0 -5 -10 -1.64 1.93
0 5 10 -0.36 1.65
0 -5 10 0.71 1.64
0 -5 10 0.50 0.49
0 5 11 4.28 2.27
0 5 -11 5.19 3.50
0 -5 -11 -3.48 2.53
0 5 11 3.46 1.90
0 -5 11 2.84 1.92
0 -5 11 5.45 0.63
0 5 12 -1.26 1.93
0 -5 12 0.15 1.82
0 -5 13 81.69 5.87
0 5 13 87.52 6.07
0 -5 13 84.19 2.87
0 5 -13 82.04 7.03
0 -5 14 -0.22 0.61
0 5 -14 -0.24 3.89
0 5 14 0.77 2.12
0 -5 14 3.80 2.40
0 -5 14 0.79 0.76
0 -5 15 0.81 2.60
0 5 15 0.20 2.65
0 -5 -15 4.00 0.84
0 5 15 2.36 0.93
0 -5 15 4.31 0.95
0 -5 15 3.55 0.69
0 -5 -16 3.63 0.80
0 -5 16 2.86 0.65
0 5 16 1.89 0.97
0 -5 16 1.30 0.93
0 -5 -17 4.30 1.04
0 5 -17 4.00 1.05
0 -5 17 4.81 1.03
0 5 17 3.79 1.00
0 -5 -17 2.74 0.72
0 -5 17 4.70 0.66
0 -5 -18 48.04 2.08
0 5 -18 47.06 2.06
0 -5 18 50.87 2.09
0 5 18 46.19 2.04
0 -5 -19 43.68 1.86
0 5 -19 43.74 1.86
0 -5 19 46.86 1.89
0 5 19 43.81 1.84
0 -5 -20 49.14 1.73
0 5 -20 49.87 1.74
0 5 20 41.46 1.67
0 -5 20 36.98 1.68
0 -5 20 44.70 1.71
0 5 20 45.76 1.68
0 6 0 506.07 16.07
0 6 0 490.19 16.58
0 6 -1 230.21 8.30
0 6 1 219.26 9.07
0 6 -1 218.44 8.63
0 6 -2 162.80 6.59
0 -6 2 157.99 4.91
0 6 2 152.69 4.88
0 6 -3 88.98 4.69
0 6 3 87.46 3.27
0 -6 3 85.50 3.26
0 6 4 10.54 2.05
0 6 -4 11.77 2.60
0 6 4 7.43 1.23
0 -6 4 8.55 1.24
0 6 5 16.01 2.29
0 6 5 13.45 1.62
0 6 6 7.66 1.97
0 -6 6 5.59 1.48
0 6 6 6.38 1.52
0 6 7 67.53 4.51
0 -6 7 57.20 3.40
0 6 7 57.16 3.42
0 6 8 57.40 4.40
0 -6 8 52.73 3.49
0 6 8 51.53 3.47
0 6 9 59.89 4.76
0 -6 9 52.24 1.87
0 6 -9 53.31 5.01
0 6 9 59.61 3.89
0 -6 9 50.97 3.66
0 6 10 0.76 1.93
0 -6 -10 -1.09 1.54
0 6 -10 4.46 3.53
0 -6 10 -0.47 1.58
0 6 10 0.73 1.67
0 -6 10 0.10 0.51
0 -6 11 161.24 5.06
0 6 11 164.42 9.16
0 6 11 163.32 7.95
0 -6 11 158.93 7.83
0 6 12 9.54 2.54
0 -6 12 8.92 2.51
0 -6 12 10.09 0.81
0 -6 13 526.10 18.67
0 6 13 515.53 18.74
0 6 -13 462.77 19.87
0 -6 13 491.36 14.43
0 -6 -14 22.28 1.37
0 -6 14 16.89 1.05
0 6 14 15.35 3.14
0 -6 14 17.08 3.08
0 6 -14 22.20 4.98
0 6 14 15.43 1.22
0 -6 14 14.56 1.16
0 -6 15 99.35 3.31
0 -6 15 104.10 6.98
0 -6 15 94.57 3.46
0 6 15 95.94 3.51
0 -6 -15 101.03 3.56
0 6 16 23.62 1.51
0 -6 16 24.94 1.50
0 -6 16 25.23 1.24
0 -6 -16 21.55 1.48
0 6 -16 24.13 1.52
0 -6 -16 23.11 1.39
0 -6 17 64.62 2.43
0 6 17 60.37 2.40
0 -6 -17 57.00 2.29
0 -6 17 56.29 2.10
0 -6 -17 55.24 2.37
0 6 -17 58.30 2.41
0 6 18 -0.49 0.84
0 -6 18 0.55 0.84
0 -6 -18 -0.19 0.88
0 6 -18 -0.08 0.89
0 6 19 4.62 0.77
0 -6 19 4.39 0.79
0 -6 -19 5.33 0.82
0 6 -19 6.23 0.83
0 6 20 44.12 1.56
0 -6 20 44.37 1.61
0 7 0 0.73 1.97
0 7 0 0.10 2.38
0 7 -1 171.87 7.58
0 7 -1 180.99 7.23
0 7 1 162.07 7.88
0 -7 2 883.60 24.59
0 7 2 826.83 24.53
0 7 3 23.70 1.45
0 -7 3 27.37 1.55
0 7 -3 26.81 3.07
0 -7 4 6.57 1.16
0 7 4 8.32 2.04
0 -7 5 134.73 5.23
0 7 5 134.08 5.25
0 7 -5 143.40 7.07
0 7 5 146.49 6.87
0 -7 6 3.42 0.50
0 7 6 1.87 1.84
0 7 6 1.45 1.23
0 -7 6 2.42 1.28
0 -7 7 109.30 3.41
0 7 7 111.98 5.09
0 -7 7 108.98 5.00
0 7 7 117.04 6.45
0 7 8 130.96 5.96
0 -7 8 124.02 5.81
0 7 9 37.91 3.19
0 -7 9 35.31 3.06
0 7 9 41.28 4.15
0 -7 10 7.92 0.71
0 7 -10 11.05 3.99
0 -7 10 8.82 2.09
0 7 10 8.28 2.16
0 7 10 6.81 2.32
0 7 11 56.65 5.24
0 -7 11 57.10 2.09
0 -7 11 56.22 1.98
0 7 -11 66.50 6.65
0 -7 11 57.45 4.33
0 7 11 62.48 4.59
0 -7 12 69.57 2.48
0 7 12 65.64 5.95
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-10 -2 1 207.95 6.57
-10 -2 1 186.95 6.08
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-10 -2 0 340.88 9.86
-10 -2 0 319.80 10.18
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-10 -2 -2 17.61 1.27
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-10 -2 -3 14.06 1.40
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-10 -2 -4 5.17 1.10
-10 -2 -4 4.52 1.17
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-16 -2 10 43.31 1.94
-16 2 10 34.42 1.94
-16 -2 9 8.98 0.91
-16 2 9 -0.99 1.23
-16 -2 9 6.54 1.25
-16 2 9 -0.21 0.88
-16 -2 8 2.95 0.80
-16 2 8 3.67 0.99
-16 -2 7 16.43 1.06
-16 2 7 14.01 1.32
-16 2 6 3.03 1.25
-16 2 6 0.40 0.99
-16 -2 5 113.28 3.47
-16 2 5 97.74 3.85
-16 -2 4 2.02 0.78
-16 2 4 6.86 1.27
-16 -2 3 18.78 1.14
-16 2 3 46.28 1.85
-16 -2 2 4.31 0.72
-16 -2 1 8.21 0.73
-16 -2 -1 3.32 0.53
-16 2 -2 1.78 0.41
-16 -2 -2 1.44 0.40
-16 3 14 7.72 0.86
-16 3 13 13.90 1.10
-16 3 12 12.44 1.13
-16 3 12 2.87 0.95
-16 3 11 13.64 1.24
-16 3 11 -0.11 1.03
-16 3 10 2.68 1.14
-16 -3 9 35.74 1.32
-16 3 9 32.45 1.31
-16 3 9 13.80 1.52
-16 3 9 13.50 1.32
-16 -3 8 17.51 1.02
-16 3 8 16.82 1.02
-16 -3 7 5.89 0.81
-16 3 7 5.84 0.83
-16 3 7 7.06 1.11
-16 -3 6 12.52 0.94
-16 3 6 11.44 0.95
-16 3 6 14.48 1.46
-16 3 6 13.32 1.26
-16 -3 5 4.15 0.80
-16 3 5 3.97 0.80
-16 3 5 4.76 1.26
-16 3 5 4.65 1.09
-16 -3 4 42.82 1.62
-16 3 4 41.78 1.62
-16 3 4 38.17 1.98
-16 -3 3 38.86 1.54
-16 3 3 37.96 1.53
-16 -3 2 1.17 0.64
-16 3 2 0.87 0.64
-16 -3 1 -0.30 0.60
-16 3 1 -0.50 0.60
-16 -3 0 4.11 0.59
-16 3 0 3.84 0.59
-16 -3 -1 7.02 0.56
-16 3 -1 7.14 0.57
-16 -3 -2 2.06 0.38
-16 3 -2 2.31 0.38
-16 4 15 4.68 0.66
-16 4 14 12.31 0.94
-16 4 13 11.84 1.00
-16 4 13 3.57 0.83
-16 4 12 10.09 1.03
-16 4 12 2.18 0.94
-16 4 11 27.80 1.61
-16 4 10 1.58 1.07
-16 4 10 1.90 0.85
-16 -4 9 48.96 1.38
-16 4 9 36.82 1.33
-16 -4 8 15.23 0.93
-16 4 8 13.79 0.93
-16 -4 7 1.30 0.69
-16 4 7 1.71 0.71
-16 4 7 3.72 1.20
-16 4 7 2.80 1.02
-16 -4 6 7.23 0.79
-16 4 6 7.03 0.80
-16 4 6 7.88 1.28
-16 4 6 7.35 1.13
-16 -4 5 52.59 1.82
-16 4 5 52.27 1.83
-16 4 5 45.75 2.22
-16 4 5 43.55 2.14
-16 -4 4 1.71 0.68
-16 4 4 2.26 0.69
-16 -4 3 10.13 0.79
-16 4 3 9.06 0.79
-16 -4 2 1.28 0.61
-16 4 2 1.39 0.61
-16 -4 1 28.66 1.15
-16 4 1 28.20 1.15
-16 -4 0 18.60 0.85
-16 4 0 18.47 0.86
-16 -4 -1 -0.90 0.45
-16 4 -1 -0.81 0.46
-16 5 15 4.74 0.64
-16 5 14 16.28 1.03
-16 5 13 12.41 0.99
-16 5 13 5.90 0.86
-16 5 12 42.67 1.88
-16 5 11 3.28 1.06
-16 5 11 2.80 0.81
-16 5 10 -0.63 1.06
-16 5 10 -0.59 0.83
-16 5 9 1.36 0.89
-16 -5 8 36.41 1.20
-16 5 8 30.40 1.19
-16 5 8 10.84 1.44
-16 5 8 10.18 1.29
-16 -5 7 11.11 0.78
-16 5 7 10.58 0.80
-16 5 7 6.00 1.21
-16 5 7 6.43 1.06
-16 -5 6 12.73 0.83
-16 5 6 12.70 0.84
-16 5 6 9.45 1.27
-16 5 6 10.73 1.19
-16 -5 5 -0.77 0.62
-16 5 5 -0.97 0.66
-16 5 5 0.05 1.02
-16 5 5 0.96 0.94
-16 -5 4 -0.44 0.62
-16 5 4 -0.25 0.63
-16 -5 3 11.68 0.78
-16 5 3 11.29 0.79
-16 -5 2 3.15 0.58
-16 5 2 2.68 0.59
-16 -5 1 2.83 0.55
-16 5 1 2.50 0.54
-16 6 15 5.61 0.63
-16 6 14 3.95 0.71
-16 6 13 15.67 1.04
-16 6 12 3.22 0.91
-16 6 11 114.06 3.95
-16 6 11 116.53 3.87
-16 6 10 0.83 0.80
-16 6 9 -0.14 0.85
-16 6 8 4.46 1.19
-16 6 8 4.60 1.05
-16 -6 7 9.76 0.74
-16 6 7 9.51 0.73
-16 6 7 0.79 1.05
-16 6 7 0.34 0.90
-16 -6 6 1.05 0.57
-16 6 6 1.38 0.59
-16 6 6 0.24 0.99
-16 6 6 1.01 0.95
-16 -6 5 0.04 0.55
-16 6 5 -0.30 0.58
-16 6 5 0.61 0.97
-16 -6 4 4.07 0.59
-16 6 4 5.98 0.64
-16 6 4 5.52 0.98
-16 -6 3 6.16 0.61
-16 6 3 5.71 0.62
-16 -6 2 1.79 0.50
-16 6 2 0.91 0.50
-16 -6 1 23.34 0.92
-16 7 13 2.33 0.69
-16 7 12 87.86 3.01
-16 7 12 89.28 3.03
-16 7 12 87.56 2.91
-16 7 11 3.88 0.98
-16 7 11 3.18 0.79
-16 7 10 2.07 0.80
-16 7 9 4.03 1.03
-16 7 9 3.83 0.86
-16 7 8 19.73 1.34
-16 7 8 18.00 1.24
-16 7 7 4.42 1.01
-16 7 7 3.60 0.94
-16 -7 6 46.27 1.41
-16 7 6 23.69 1.69
-16 -7 5 11.69 0.66
-16 7 5 7.10 1.04
-16 -7 4 -0.41 0.46
-16 7 4 0.82 0.84
-16 7 4 0.41 0.82
-16 -7 3 0.30 0.46
-16 7 3 5.21 0.87
-16 8 13 8.80 0.77
-16 8 13 4.24 0.67
-16 8 12 0.86 0.75
-16 8 12 1.42 0.60
-16 8 11 53.95 2.01
-16 8 10 3.70 0.78
-16 8 9 3.26 0.92
-16 8 9 2.47 0.80
-16 8 8 0.40 0.90
-16 8 8 0.86 0.79
-16 8 7 3.94 0.94
-16 8 6 6.72 0.95
-16 8 5 3.68 0.85
-16 8 5 3.73 0.86
-16 8 4 0.67 0.75
-16 8 4 0.28 0.77
-16 8 3 25.70 1.25
-16 9 12 4.94 0.70
-16 9 12 5.56 0.61
-16 9 11 6.35 0.73
-16 9 10 -0.53 0.76
-16 9 10 0.54 0.65
-16 9 9 6.68 0.94
-16 9 9 7.19 0.84
-16 9 8 27.78 1.42
-16 9 7 18.82 1.18
-16 9 6 1.45 0.79
-16 9 6 1.79 0.80
-16 9 5 7.45 0.85
-16 9 5 7.28 0.89
-16 9 4 13.45 0.90
-16 10 11 0.48 0.53
-16 10 10 1.34 0.69
-16 10 10 1.06 0.58
-16 10 9 2.39 0.73
-16 10 8 0.86 0.70
-16 10 7 23.48 1.22
-16 10 7 24.55 1.23
-16 10 6 1.88 0.68
-16 10 6 1.69 0.69
-16 10 5 29.36 1.25
-16 10 5 28.42 1.32
-16 11 10 0.13 0.49
-16 11 9 4.58 0.67
-16 11 8 4.13 0.67
-16 11 8 3.67 0.63
-16 11 7 4.13 0.65
-16 11 7 4.38 0.68
-16 11 6 32.32 1.35
-17 0 8 26.47 1.14
-17 0 7 2.77 0.60
-17 0 6 8.07 0.67
-17 0 5 -0.14 0.55
-17 0 4 0.85 0.53
-17 0 3 -0.84 0.50
-17 0 2 0.07 0.45
-17 0 1 -0.54 0.37
-17 1 11 24.91 1.26
-17 1 10 9.08 1.03
-17 1 9 14.10 1.23
-17 -1 8 35.65 1.21
-17 1 8 15.70 1.43
-17 -1 7 3.70 0.61
-17 -1 6 13.62 0.79
-17 -1 5 6.91 0.65
-17 -1 4 11.66 0.72
-17 -1 3 13.76 0.74
-17 -1 2 0.97 0.44
-17 -1 1 6.11 0.46
-17 2 11 4.96 0.81
-17 2 10 39.67 1.74
-17 2 9 4.19 0.95
-17 -2 8 39.91 1.48
-17 -2 7 15.54 0.84
-17 -2 6 3.26 0.59
-17 -2 5 65.94 2.14
-17 -2 4 5.56 0.60
-17 -2 3 7.78 0.60
-17 -2 2 1.85 0.43
-17 2 2 1.62 0.43
-17 -2 1 -0.19 0.34
-17 2 1 -0.46 0.35
-17 3 12 3.74 0.65
-17 3 11 1.76 0.75
-17 3 10 2.33 0.83
-17 3 9 0.64 0.88
-17 -3 7 16.03 0.77
-17 3 7 11.22 0.74
-17 -3 6 23.08 0.98
-17 3 6 22.06 0.97
-17 3 6 24.76 1.37
-17 -3 5 1.06 0.53
-17 3 5 0.16 0.51
-17 -3 4 15.46 0.76
-17 3 4 13.79 0.75
-17 -3 3 36.77 1.29
-17 3 3 37.01 1.29
-17 -3 2 6.37 0.48
-17 3 2 6.67 0.49
-17 4 12 0.47 0.55
-17 4 11 5.45 0.80
-17 4 10 0.80 0.78
-17 -4 7 31.90 1.02
-17 4 7 26.20 0.98
-17 4 6 5.49 0.59
-17 4 6 3.71 0.87
-17 -4 5 24.42 0.95
-17 4 5 22.09 0.94
-17 -4 4 27.58 1.02
-17 4 4 27.03 1.03
-17 -4 3 3.56 0.44
-17 4 3 3.38 0.45
-17 5 12 18.79 0.93
-17 5 11 4.72 0.75
-17 5 10 0.98 0.75
-17 5 8 24.91 1.29
-17 5 7 1.71 0.79
-17 -5 6 44.14 1.11
-17 5 6 32.39 1.07
-17 -5 5 17.33 0.70
-17 5 5 12.05 0.67
-17 -5 4 5.89 0.45
-17 5 4 2.23 0.43
-17 6 11 27.45 1.21
-17 6 9 1.73 0.58
-17 6 8 2.39 0.74
-17 6 7 3.85 0.73
-17 6 6 2.27 0.68
-17 7 11 2.35 0.54
-17 7 9 0.55 0.59
-17 7 9 0.26 0.50
-17 7 8 24.39 1.19
-17 7 7 0.68 0.64
-17 7 6 10.94 0.79
-17 8 9 8.13 0.68
-17 8 8 1.52 0.54
-17 8 7 2.20 0.54
0 0 0 0.00 0.00
TITL shS_240-AlGu_auto in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184 14.216314 20.747706 18.221009 90.0000 110.0786 90.0000
ZERR 6.00 0.000182 0.000228 0.000232 0.0000 0.0015 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O Mo
UNIT 48.00 120.00 48.00 150.00 42.00
REM CrysAlisPro recorded range (K): Min=129.8; max=130.2; aver:130.0
TEMP -143
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 87086
_shelx_res_file
;
TITL shs_240-algu_auto_a.res in P2(1)/c
shs_240-algu_auto.res
created by SHELXL-2018/3 at 11:55:36 on 14-Feb-2024
REM Old TITL shS_240-AlGu_auto in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.112, Rweak 0.002, Alpha 0.049
REM 1.216 for 134 systematic absences, Orientation as input
REM Formula found by SHELXT: C29 N4 O18 Mo5
CELL 1.54184 14.216279 20.747706 18.221004 90 110.0785 90
ZERR 2 0.000182 0.000228 0.000232 0 0.0015 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Mo N O
UNIT 128 320 20 16 68
EQIV $1 1-X,1-Y,1-Z
EQIV $2 2-X,1-Y,1-Z
EQIV $3 1+X,+Y,+Z
EQIV $4 1-X,0.5+Y,1.5-Z
EQIV $5 1-X,1-Y,2-Z
SADI 0.01 C30 C29 C30X C29 C31X C30X C31 C30 C32 C31 C32X C31X
EADP C31 C31X C32X C32
EADP C30 C30X
DFIX 2.5 0.01 C30X C32X
DFIX 2.5 0.01 C30 C32
EADP C17 C17X
SADI 0.01 C18 C17 C18 C17X
L.S. 11 0 0
PLAN 7
TEMP -143
CONF
HTAB N1 O2_$2
HTAB N1 O10_$2
HTAB C5 O12_$3
HTAB N2 O15
HTAB N2 O7_$4
HTAB C11 O16
HTAB C11 O6_$4
HTAB C12 O1_$1
HTAB C12 O12_$4
HTAB C13 O1_$1
HTAB C13 O3_$1
HTAB C13 O13_$4
HTAB N3 O15_$5
HTAB N3 O17
HTAB C20 O12
HTAB N4 O11
HTAB N4 O16
HTAB C27 O10
HTAB C29 O13
htab
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
SHEL 999 0.8
OMIT -17 0 8
OMIT -17 1 10
OMIT -17 2 8
OMIT -17 3 7
OMIT -17 4 7
OMIT -17 5 6
OMIT -16 3 13
OMIT -16 3 14
OMIT -16 4 9
OMIT -16 4 15
OMIT -16 5 15
OMIT -15 0 10
OMIT -15 3 14
OMIT -15 3 15
OMIT -15 3 17
OMIT -15 4 15
OMIT -15 4 16
OMIT -15 6 9
OMIT -14 7 9
OMIT -14 7 13
OMIT -14 7 15
OMIT -14 7 16
OMIT -3 1 3
OMIT -3 2 1
OMIT -2 0 2
OMIT -2 1 3
OMIT -2 1 4
OMIT -2 4 2
OMIT -1 1 4
OMIT 8 0 6
REM
REM
REM
WGHT 0.068500 16.983900
FVAR 0.10337 0.64563 0.33342
MO1 3 0.467375 0.394892 0.351879 11.00000 0.04285 0.01922 =
0.02010 -0.00267 0.01172 0.00043
MO2 3 0.394962 0.380228 0.502851 11.00000 0.04243 0.02309 =
0.02335 -0.00140 0.01292 -0.00671
MO3 3 0.602529 0.464872 0.570617 11.00000 0.03428 0.01990 =
0.02015 -0.00127 0.00831 0.00191
MO4 3 0.503252 0.454776 0.707772 11.00000 0.04619 0.02416 =
0.01977 -0.00028 0.01209 -0.00317
MO5 3 0.609710 0.545793 0.896676 11.00000 0.05318 0.02420 =
0.02242 -0.00126 0.01481 -0.00053
O1 5 0.397968 0.373721 0.257336 11.00000 0.05552 0.02963 =
0.02405 -0.00594 0.01262 -0.00128
O2 5 0.556416 0.456329 0.335480 11.00000 0.04315 0.02985 =
0.02751 -0.00176 0.01688 0.00115
O3 5 0.547922 0.332613 0.388251 11.00000 0.05210 0.02681 =
0.03034 -0.00309 0.01658 0.00627
O4 5 0.504273 0.439767 0.471187 11.00000 0.03829 0.01928 =
0.01981 0.00060 0.01369 -0.00206
O5 5 0.360155 0.371177 0.394945 11.00000 0.04510 0.02163 =
0.02366 -0.00255 0.01298 -0.00472
O6 5 0.286456 0.370487 0.523124 11.00000 0.04723 0.03431 =
0.03797 -0.00304 0.01953 -0.00902
O7 5 0.460317 0.309102 0.533845 11.00000 0.05208 0.02738 =
0.02587 0.00044 0.01643 -0.00354
O8 5 0.476440 0.431065 0.596392 11.00000 0.04242 0.02220 =
0.02204 0.00009 0.01304 -0.00065
O9 5 0.676536 0.399361 0.600113 11.00000 0.04380 0.02955 =
0.02896 -0.00111 0.01105 0.00631
O10 5 0.674609 0.516759 0.533989 11.00000 0.03399 0.03023 =
0.02774 -0.00394 0.01106 0.00138
O11 5 0.615228 0.508419 0.665344 11.00000 0.04023 0.02157 =
0.02242 -0.00100 0.00965 -0.00153
O12 5 0.397732 0.418249 0.712057 11.00000 0.06451 0.03713 =
0.03173 -0.00147 0.02414 -0.01108
O13 5 0.598897 0.399873 0.748818 11.00000 0.06053 0.03179 =
0.02950 0.00486 0.01032 -0.00338
O14 5 0.542242 0.503195 0.807850 11.00000 0.08602 0.03312 =
0.02724 -0.00415 0.02140 -0.00842
O15 5 0.551820 0.619673 0.904121 11.00000 0.06192 0.03085 =
0.03219 -0.00090 0.02016 0.00127
O16 5 0.733621 0.558386 0.904475 11.00000 0.05726 0.04449 =
0.04484 -0.00070 0.01847 0.00321
O17 5 0.608052 0.497973 0.974709 11.00000 0.07608 0.03297 =
0.03109 0.00212 0.01620 -0.00275
N1 4 1.254238 0.526085 0.580258 11.00000 0.04151 0.07770 =
0.04137 -0.01600 0.01691 0.00479
AFIX 23
H1A 2 1.317838 0.533197 0.613310 11.00000 -1.20000
H1B 2 1.257981 0.498154 0.542852 11.00000 -1.20000
AFIX 0
C1 1 1.007541 0.632648 0.348275 11.00000 0.08867 0.13668 =
0.06676 -0.01016 0.00473 0.04205
AFIX 137
H1C 2 1.003411 0.670808 0.315617 11.00000 -1.50000
H1D 2 0.944901 0.627889 0.358998 11.00000 -1.50000
H1E 2 1.018427 0.594290 0.320836 11.00000 -1.50000
AFIX 0
C2 1 1.094205 0.640335 0.424842 11.00000 0.08169 0.10193 =
0.07032 -0.00234 0.01781 0.03334
AFIX 23
H2A 2 1.152069 0.659291 0.414106 11.00000 -1.20000
H2B 2 1.074403 0.670627 0.458930 11.00000 -1.20000
AFIX 0
C3 1 1.124947 0.578406 0.466483 11.00000 0.05422 0.08767 =
0.05968 -0.00827 0.01710 0.01758
AFIX 23
H3C 2 1.143849 0.547696 0.432336 11.00000 -1.20000
H3D 2 1.067847 0.559794 0.478613 11.00000 -1.20000
AFIX 0
C4 1 1.213220 0.587790 0.541982 11.00000 0.04604 0.08183 =
0.04764 -0.00854 0.01764 0.00885
AFIX 23
H4C 2 1.266756 0.611691 0.530394 11.00000 -1.20000
H4D 2 1.191445 0.614235 0.578467 11.00000 -1.20000
AFIX 0
C5 1 1.197508 0.494556 0.624886 11.00000 0.05220 0.07968 =
0.05426 -0.00654 0.02133 0.00336
AFIX 23
H5A 2 1.217167 0.448646 0.633571 11.00000 -1.20000
H5B 2 1.124920 0.496506 0.594592 11.00000 -1.20000
AFIX 0
C6 1 1.218813 0.528473 0.704130 11.00000 0.09064 0.08671 =
0.06826 -0.00605 0.04287 0.01840
AFIX 23
H6A 2 1.292066 0.533544 0.729856 11.00000 -1.20000
H6B 2 1.188595 0.572041 0.695217 11.00000 -1.20000
AFIX 0
C7 1 1.178065 0.491909 0.756609 11.00000 0.08813 0.13790 =
0.06945 0.00998 0.03446 0.02249
AFIX 23
H7A 2 1.204890 0.447427 0.763302 11.00000 -1.20000
H7B 2 1.104202 0.489454 0.733008 11.00000 -1.20000
AFIX 0
C8 1 1.207522 0.525567 0.837122 11.00000 0.14765 0.18628 =
0.05753 -0.00534 0.03091 0.07225
AFIX 137
H8A 2 1.164148 0.563035 0.833396 11.00000 -1.50000
H8B 2 1.277455 0.539697 0.853090 11.00000 -1.50000
H8C 2 1.199623 0.495291 0.875880 11.00000 -1.50000
AFIX 0
N2 4 0.561001 0.739971 0.840039 11.00000 0.07472 0.02382 =
0.03468 -0.00350 0.02221 0.00322
AFIX 23
H2C 2 0.558726 0.697106 0.849875 11.00000 -1.20000
H2D 2 0.551162 0.761770 0.880137 11.00000 -1.20000
AFIX 0
C9 1 0.928137 0.716170 0.973319 11.00000 0.06732 0.11473 =
0.22098 0.01812 0.04431 -0.00818
AFIX 137
H9A 2 0.925536 0.730830 1.023715 11.00000 -1.50000
H9B 2 0.993739 0.726632 0.969919 11.00000 -1.50000
H9C 2 0.917704 0.669441 0.968751 11.00000 -1.50000
AFIX 0
C10 1 0.849813 0.748362 0.910102 11.00000 0.07974 0.05678 =
0.12472 0.00598 0.05119 -0.00990
AFIX 23
H10A 2 0.856978 0.736603 0.859627 11.00000 -1.20000
H10B 2 0.858736 0.795591 0.916640 11.00000 -1.20000
AFIX 0
C11 1 0.743592 0.730418 0.907696 11.00000 0.07074 0.03427 =
0.07529 -0.00041 0.03727 -0.00282
AFIX 23
H11A 2 0.737917 0.682872 0.908117 11.00000 -1.20000
H11B 2 0.733897 0.747021 0.955539 11.00000 -1.20000
AFIX 0
C12 1 0.663054 0.755910 0.838820 11.00000 0.08225 0.02844 =
0.05089 -0.00828 0.03943 -0.00666
AFIX 23
H12A 2 0.670511 0.737780 0.790857 11.00000 -1.20000
H12B 2 0.669932 0.803313 0.837023 11.00000 -1.20000
AFIX 0
C13 1 0.479103 0.755340 0.767891 11.00000 0.08199 0.03347 =
0.03883 -0.00665 0.01801 0.00720
AFIX 23
H13A 2 0.487501 0.730037 0.724489 11.00000 -1.20000
H13B 2 0.482772 0.801585 0.755759 11.00000 -1.20000
AFIX 0
C14 1 0.379417 0.741576 0.772653 11.00000 0.08856 0.04365 =
0.06434 -0.00195 0.00460 -0.00269
AFIX 23
H14A 2 0.369298 0.768421 0.814244 11.00000 -1.20000
H14B 2 0.376330 0.695772 0.786885 11.00000 -1.20000
AFIX 0
C15 1 0.295921 0.755296 0.695313 11.00000 0.06971 0.06447 =
0.09485 -0.01207 -0.00516 -0.00010
AFIX 23
H15A 2 0.301443 0.800569 0.680112 11.00000 -1.20000
H15B 2 0.305073 0.727183 0.654378 11.00000 -1.20000
AFIX 0
C16 1 0.193868 0.744622 0.698556 11.00000 0.08601 0.12035 =
0.17939 0.00989 0.01031 -0.00831
AFIX 137
H16A 2 0.187367 0.767691 0.743506 11.00000 -1.50000
H16B 2 0.183356 0.698427 0.703895 11.00000 -1.50000
H16C 2 0.143702 0.760723 0.650403 11.00000 -1.50000
AFIX 0
N3 4 0.516480 0.378642 0.970638 11.00000 0.07567 0.03955 =
0.04188 -0.00125 0.03535 -0.00363
AFIX 23
H3A 2 0.498144 0.376434 1.013761 11.00000 -1.20000
H3B 2 0.548926 0.416775 0.972730 11.00000 -1.20000
AFIX 0
C18 1 0.261609 0.321282 0.836254 11.00000 0.10279 0.13758 =
0.08042 0.00431 0.03765 0.00515
PART 1
AFIX 23
H18A 2 0.261341 0.352706 0.795295 31.00000 -1.20000
H18B 2 0.244014 0.278560 0.811063 31.00000 -1.20000
AFIX 23
PART 2
H18C 2 0.227094 0.359599 0.847226 -31.00000 -1.20000
H18D 2 0.267273 0.327310 0.784033 -31.00000 -1.20000
AFIX 0
PART 0
C19 1 0.362452 0.318144 0.894461 11.00000 0.10822 0.06569 =
0.07390 -0.00038 -0.00217 -0.01419
AFIX 23
H19A 2 0.398549 0.281599 0.881310 11.00000 -1.20000
H19B 2 0.356831 0.309039 0.946131 11.00000 -1.20000
AFIX 0
C20 1 0.424818 0.379269 0.900935 11.00000 0.10269 0.05439 =
0.04199 0.00018 0.02319 0.00793
AFIX 23
H20A 2 0.443553 0.383491 0.853603 11.00000 -1.20000
H20B 2 0.383793 0.417232 0.903352 11.00000 -1.20000
AFIX 0
C21 1 0.587962 0.325700 0.974778 11.00000 0.07122 0.06394 =
0.10861 -0.01844 0.03478 0.00018
AFIX 23
H21A 2 0.558598 0.284238 0.983043 11.00000 -1.20000
H21B 2 0.600695 0.322988 0.924752 11.00000 -1.20000
AFIX 0
C22 1 0.682951 0.336794 1.039100 11.00000 0.09049 0.11156 =
0.09971 0.01879 0.02603 0.01344
AFIX 23
H22A 2 0.668767 0.339739 1.088525 11.00000 -1.20000
H22B 2 0.710307 0.378925 1.030655 11.00000 -1.20000
AFIX 0
C23 1 0.760517 0.287102 1.048361 11.00000 0.12004 0.15116 =
0.17574 -0.04404 0.02467 0.04461
AFIX 23
H23A 2 0.775827 0.284082 0.999411 11.00000 -1.20000
H23B 2 0.734182 0.244800 1.057416 11.00000 -1.20000
AFIX 0
C24 1 0.859207 0.302176 1.117808 11.00000 0.14313 0.20148 =
0.12771 -0.02238 0.02322 0.05125
AFIX 137
H24A 2 0.891581 0.340187 1.105114 11.00000 -1.50000
H24B 2 0.904591 0.265168 1.126657 11.00000 -1.50000
H24C 2 0.843257 0.310613 1.165148 11.00000 -1.50000
AFIX 0
PART 1
C17X 1 0.189487 0.339048 0.867738 31.00000 0.09423 0.09972 =
0.13519 0.01453 0.05288 -0.00170
AFIX 137
H17A 2 0.124953 0.344533 0.825605 31.00000 -1.50000
H17B 2 0.208992 0.379747 0.896216 31.00000 -1.50000
H17C 2 0.183507 0.305427 0.903659 31.00000 -1.50000
AFIX 0
PART 2
C17 1 0.203089 0.267407 0.834003 -31.00000 0.09423 0.09972 =
0.13519 0.01453 0.05288 -0.00170
AFIX 137
H17D 2 0.234106 0.229559 0.819533 -31.00000 -1.50000
H17E 2 0.136177 0.273997 0.795289 -31.00000 -1.50000
H17F 2 0.197592 0.260561 0.885594 -31.00000 -1.50000
AFIX 0
PART 0
N4 4 0.792629 0.531783 0.778179 11.00000 0.03952 0.11418 =
0.03808 -0.01864 0.01339 -0.00718
AFIX 23
H4A 2 0.733073 0.530722 0.737974 11.00000 -1.20000
H4B 2 0.779178 0.542145 0.822093 11.00000 -1.20000
AFIX 0
C25 1 0.961168 0.616518 0.596111 11.00000 0.06271 0.12900 =
0.07645 0.02169 0.02865 -0.00344
AFIX 137
H25A 2 0.897792 0.615423 0.552036 11.00000 -1.50000
H25B 2 0.997253 0.575933 0.598168 11.00000 -1.50000
H25C 2 1.002122 0.652488 0.589347 11.00000 -1.50000
AFIX 0
C26 1 0.940002 0.625362 0.671672 11.00000 0.08999 0.10721 =
0.10601 -0.02820 0.05066 -0.03519
AFIX 23
H26A 2 1.004535 0.628966 0.715395 11.00000 -1.20000
H26B 2 0.903308 0.666367 0.668837 11.00000 -1.20000
AFIX 0
C27 1 0.880654 0.572165 0.689019 11.00000 0.03940 0.08545 =
0.04669 -0.00689 0.00898 0.00067
AFIX 23
H27A 2 0.919594 0.531675 0.695964 11.00000 -1.20000
H27B 2 0.818304 0.566349 0.643671 11.00000 -1.20000
AFIX 0
C28 1 0.853050 0.584152 0.762712 11.00000 0.05521 0.11580 =
0.05659 -0.03449 0.01911 -0.02097
AFIX 23
H28A 2 0.915332 0.588959 0.808361 11.00000 -1.20000
H28B 2 0.815198 0.625050 0.756318 11.00000 -1.20000
AFIX 0
C29 1 0.835778 0.465027 0.788628 11.00000 0.05789 0.13053 =
0.06502 0.01852 0.02481 0.01203
PART 2
AFIX 23
H29C 2 0.851243 0.451059 0.742069 -21.00000 -1.20000
H29D 2 0.789472 0.433582 0.798999 -21.00000 -1.20000
AFIX 23
PART 1
H29A 2 0.787341 0.437231 0.801932 21.00000 -1.20000
H29B 2 0.834884 0.450959 0.736475 21.00000 -1.20000
AFIX 0
C30 1 0.937145 0.447890 0.844976 21.00000 0.05778 0.20035 =
0.08759 0.05786 0.02104 0.02977
AFIX 23
H30A 2 0.951345 0.402023 0.838008 21.00000 -1.20000
H30B 2 0.988524 0.474333 0.833678 21.00000 -1.20000
AFIX 0
C31 1 0.943525 0.458797 0.927162 21.00000 0.10960 0.13758 =
0.09814 0.02821 0.02312 0.01759
AFIX 23
H31A 2 0.928863 0.504727 0.933306 21.00000 -1.20000
H31B 2 1.013140 0.450351 0.961847 21.00000 -1.20000
AFIX 0
C32 1 0.874151 0.418089 0.953776 21.00000 0.10960 0.13758 =
0.09814 0.02821 0.02312 0.01759
AFIX 137
H32A 2 0.811153 0.411778 0.910258 21.00000 -1.50000
H32B 2 0.860589 0.439740 0.996901 21.00000 -1.50000
H32C 2 0.905380 0.376152 0.971561 21.00000 -1.50000
AFIX 0
PART 2
C30X 1 0.929543 0.472661 0.858428 -21.00000 0.05778 0.20035 =
0.08759 0.05786 0.02104 0.02977
AFIX 23
H30C 2 0.914077 0.496308 0.900096 -21.00000 -1.20000
H30D 2 0.979275 0.498075 0.843703 -21.00000 -1.20000
AFIX 0
C31X 1 0.972681 0.407794 0.888419 -21.00000 0.10960 0.13758 =
0.09814 0.02821 0.02312 0.01759
AFIX 23
H31C 2 1.040851 0.413603 0.926996 -21.00000 -1.20000
H31D 2 0.978545 0.382011 0.844473 -21.00000 -1.20000
AFIX 0
C32X 1 0.909864 0.371500 0.926099 -21.00000 0.10960 0.13758 =
0.09814 0.02821 0.02312 0.01759
AFIX 137
H32D 2 0.846812 0.358446 0.886039 -21.00000 -1.50000
H32E 2 0.895563 0.399259 0.964503 -21.00000 -1.50000
H32F 2 0.946241 0.333117 0.952337 -21.00000 -1.50000
AFIX 0
HKLF 4
REM shs_240-algu_auto_a.res in P2(1)/c
REM wR2 = 0.1194, GooF = S = 1.024, Restrained GooF = 1.024 for all data
REM R1 = 0.0452 for 8753 Fo > 4sig(Fo) and 0.0507 for all 9853 data
REM 541 parameters refined using 18 restraints
END
WGHT 0.0685 16.9835
REM Instructions for potential hydrogen bonds
HTAB N1 O2_$2
HTAB N1 O10_$2
HTAB C5 O12_$3
HTAB N2 O15
HTAB N2 O7_$4
HTAB C11 O16
HTAB C11 O6_$4
HTAB C12 O1_$1
HTAB C12 O12_$4
HTAB C13 O1_$1
HTAB C13 O3_$1
HTAB C13 O13_$4
HTAB N3 O15_$5
HTAB N3 O17
HTAB C20 O12
HTAB N4 O11
HTAB N4 O16
HTAB C27 O10
HTAB C29 O13
REM Highest difference peak 1.653, deepest hole -1.090, 1-sigma level 0.131
Q1 1 0.4643 0.3800 0.5221 11.00000 0.05 1.65
Q2 1 0.5426 0.5436 0.8726 11.00000 0.05 1.52
Q3 1 0.5678 0.4557 0.7228 11.00000 0.05 1.50
Q4 1 0.5406 0.3969 0.3740 11.00000 0.05 1.49
Q5 1 0.4289 0.4568 0.6829 11.00000 0.05 1.45
Q6 1 0.3244 0.3815 0.4803 11.00000 0.05 1.44
Q7 1 0.6793 0.4607 0.5946 11.00000 0.05 1.40
;
_shelx_res_checksum 48110
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo1 0.46738(3) 0.39489(2) 0.35188(2) 0.02715(10) Uani d 1 . .
Mo Mo2 0.39496(3) 0.38023(2) 0.50285(2) 0.02920(10) Uani d 1 . .
Mo Mo3 0.60253(3) 0.46487(2) 0.57062(2) 0.02504(10) Uani d 1 . .
Mo Mo4 0.50325(3) 0.45478(2) 0.70777(2) 0.02984(10) Uani d 1 . .
Mo Mo5 0.60971(3) 0.54579(2) 0.89668(2) 0.03279(11) Uani d 1 . .
O O1 0.3980(3) 0.37372(16) 0.25734(19) 0.0367(8) Uani d 1 . .
O O2 0.5564(3) 0.45633(15) 0.33548(19) 0.0323(7) Uani d 1 . .
O O3 0.5479(3) 0.33261(16) 0.3883(2) 0.0358(7) Uani d 1 . .
O O4 0.5043(2) 0.43977(14) 0.47119(17) 0.0248(6) Uani d 1 . .
O O5 0.3602(3) 0.37118(15) 0.39495(18) 0.0298(7) Uani d 1 . .
O O6 0.2865(3) 0.37049(17) 0.5231(2) 0.0386(8) Uani d 1 . .
O O7 0.4603(3) 0.30910(16) 0.53384(19) 0.0343(7) Uani d 1 . .
O O8 0.4764(2) 0.43107(15) 0.59639(18) 0.0284(6) Uani d 1 . .
O O9 0.6765(3) 0.39936(16) 0.60011(19) 0.0345(7) Uani d 1 . .
O O10 0.6746(2) 0.51676(16) 0.53399(19) 0.0305(7) Uani d 1 . .
O O11 0.6152(2) 0.50842(14) 0.66534(18) 0.0284(6) Uani d 1 . .
O O12 0.3977(3) 0.41825(18) 0.7121(2) 0.0425(9) Uani d 1 . .
O O13 0.5989(3) 0.39987(17) 0.7488(2) 0.0419(8) Uani d 1 . .
O O14 0.5422(4) 0.50320(18) 0.8079(2) 0.0483(10) Uani d 1 . .
O O15 0.5518(3) 0.61967(17) 0.9041(2) 0.0406(8) Uani d 1 . .
O O16 0.7336(3) 0.5584(2) 0.9045(2) 0.0486(9) Uani d 1 . .
O O17 0.6081(3) 0.49797(18) 0.9747(2) 0.0473(9) Uani d 1 . .
N N1 1.2542(4) 0.5261(3) 0.5803(3) 0.0528(13) Uani d 1 . .
H H1A 1.317838 0.533197 0.613310 0.063 Uiso calc 1 . .
H H1B 1.257981 0.498154 0.542852 0.063 Uiso calc 1 . .
C C1 1.0075(8) 0.6326(6) 0.3483(6) 0.103(4) Uani d 1 . .
H H1C 1.003411 0.670808 0.315617 0.155 Uiso calc 1 . .
H H1D 0.944901 0.627889 0.358998 0.155 Uiso calc 1 . .
H H1E 1.018427 0.594290 0.320836 0.155 Uiso calc 1 . .
C C2 1.0942(7) 0.6403(5) 0.4248(5) 0.087(3) Uani d 1 . .
H H2A 1.152069 0.659291 0.414106 0.104 Uiso calc 1 . .
H H2B 1.074403 0.670627 0.458930 0.104 Uiso calc 1 . .
C C3 1.1249(5) 0.5784(4) 0.4665(4) 0.068(2) Uani d 1 . .
H H3C 1.143849 0.547696 0.432336 0.081 Uiso calc 1 . .
H H3D 1.067847 0.559794 0.478613 0.081 Uiso calc 1 . .
C C4 1.2132(5) 0.5878(4) 0.5420(4) 0.0581(16) Uani d 1 . .
H H4C 1.266756 0.611691 0.530394 0.070 Uiso calc 1 . .
H H4D 1.191445 0.614235 0.578467 0.070 Uiso calc 1 . .
C C5 1.1975(5) 0.4946(4) 0.6249(4) 0.0613(17) Uani d 1 . .
H H5A 1.217167 0.448646 0.633571 0.074 Uiso calc 1 . .
H H5B 1.124920 0.496506 0.594592 0.074 Uiso calc 1 . .
C C6 1.2188(7) 0.5285(5) 0.7041(5) 0.078(2) Uani d 1 . .
H H6A 1.292066 0.533544 0.729856 0.093 Uiso calc 1 . .
H H6B 1.188595 0.572041 0.695217 0.093 Uiso calc 1 . .
C C7 1.1781(8) 0.4919(6) 0.7566(6) 0.097(3) Uani d 1 . .
H H7A 1.204890 0.447427 0.763302 0.116 Uiso calc 1 . .
H H7B 1.104202 0.489454 0.733008 0.116 Uiso calc 1 . .
C C8 1.2075(11) 0.5256(7) 0.8371(6) 0.132(5) Uani d 1 . .
H H8A 1.164148 0.563035 0.833396 0.197 Uiso calc 1 . .
H H8B 1.277455 0.539697 0.853090 0.197 Uiso calc 1 . .
H H8C 1.199623 0.495291 0.875880 0.197 Uiso calc 1 . .
N N2 0.5610(4) 0.7400(2) 0.8400(3) 0.0435(11) Uani d 1 . .
H H2C 0.558726 0.697106 0.849875 0.052 Uiso calc 1 . .
H H2D 0.551162 0.761770 0.880137 0.052 Uiso calc 1 . .
C C9 0.9281(8) 0.7162(6) 0.9733(10) 0.136(5) Uani d 1 . .
H H9A 0.925536 0.730830 1.023715 0.204 Uiso calc 1 . .
H H9B 0.993739 0.726632 0.969919 0.204 Uiso calc 1 . .
H H9C 0.917704 0.669441 0.968751 0.204 Uiso calc 1 . .
C C10 0.8498(7) 0.7484(4) 0.9101(6) 0.083(3) Uani d 1 . .
H H10A 0.856978 0.736603 0.859627 0.099 Uiso calc 1 . .
H H10B 0.858736 0.795591 0.916640 0.099 Uiso calc 1 . .
C C11 0.7436(5) 0.7304(3) 0.9077(4) 0.0569(16) Uani d 1 . .
H H11A 0.737917 0.682872 0.908117 0.068 Uiso calc 1 . .
H H11B 0.733897 0.747021 0.955539 0.068 Uiso calc 1 . .
C C12 0.6631(5) 0.7559(3) 0.8388(4) 0.0496(14) Uani d 1 . .
H H12A 0.670511 0.737780 0.790857 0.059 Uiso calc 1 . .
H H12B 0.669932 0.803313 0.837023 0.059 Uiso calc 1 . .
C C13 0.4791(5) 0.7553(3) 0.7679(3) 0.0521(15) Uani d 1 . .
H H13A 0.487501 0.730037 0.724489 0.063 Uiso calc 1 . .
H H13B 0.482772 0.801585 0.755759 0.063 Uiso calc 1 . .
C C14 0.3794(6) 0.7416(4) 0.7727(5) 0.071(2) Uani d 1 . .
H H14A 0.369298 0.768421 0.814244 0.085 Uiso calc 1 . .
H H14B 0.376330 0.695772 0.786885 0.085 Uiso calc 1 . .
C C15 0.2959(6) 0.7553(4) 0.6953(6) 0.085(3) Uani d 1 . .
H H15A 0.301443 0.800569 0.680112 0.102 Uiso calc 1 . .
H H15B 0.305073 0.727183 0.654378 0.102 Uiso calc 1 . .
C C16 0.1939(9) 0.7446(7) 0.6986(9) 0.138(5) Uani d 1 . .
H H16A 0.187367 0.767691 0.743506 0.207 Uiso calc 1 . .
H H16B 0.183356 0.698427 0.703895 0.207 Uiso calc 1 . .
H H16C 0.143702 0.760723 0.650403 0.207 Uiso calc 1 . .
N N3 0.5165(4) 0.3786(2) 0.9706(3) 0.0484(12) Uani d 1 . .
H H3A 0.498144 0.376434 1.013761 0.058 Uiso calc 1 . .
H H3B 0.548926 0.416775 0.972730 0.058 Uiso calc 1 . .
C C18 0.2616(9) 0.3213(6) 0.8363(6) 0.105(3) Uani d 1 . .
H H18A 0.261341 0.352706 0.795295 0.126 Uiso calc 0.333(15) A 1
H H18B 0.244014 0.278560 0.811063 0.126 Uiso calc 0.333(15) A 1
H H18C 0.227094 0.359599 0.847226 0.126 Uiso calc 0.667(15) A 2
H H18D 0.267273 0.327310 0.784033 0.126 Uiso calc 0.667(15) A 2
C C19 0.3625(8) 0.3181(4) 0.8945(6) 0.091(3) Uani d 1 . .
H H19A 0.398549 0.281599 0.881310 0.110 Uiso calc 1 . .
H H19B 0.356831 0.309039 0.946131 0.110 Uiso calc 1 . .
C C20 0.4248(7) 0.3793(4) 0.9009(4) 0.0668(19) Uani d 1 . .
H H20A 0.443553 0.383491 0.853603 0.080 Uiso calc 1 . .
H H20B 0.383793 0.417232 0.903352 0.080 Uiso calc 1 . .
C C21 0.5880(6) 0.3257(4) 0.9748(6) 0.080(2) Uani d 1 . .
H H21A 0.558598 0.284238 0.983043 0.096 Uiso calc 1 . .
H H21B 0.600695 0.322988 0.924752 0.096 Uiso calc 1 . .
C C22 0.6830(8) 0.3368(6) 1.0391(7) 0.102(3) Uani d 1 . .
H H22A 0.668767 0.339739 1.088525 0.123 Uiso calc 1 . .
H H22B 0.710307 0.378925 1.030655 0.123 Uiso calc 1 . .
C C23 0.7605(11) 0.2871(8) 1.0484(10) 0.156(6) Uani d 1 . .
H H23A 0.775827 0.284082 0.999411 0.187 Uiso calc 1 . .
H H23B 0.734182 0.244800 1.057416 0.187 Uiso calc 1 . .
C C24 0.8592(12) 0.3022(9) 1.1178(9) 0.163(7) Uani d 1 . .
H H24A 0.891581 0.340187 1.105114 0.245 Uiso calc 1 . .
H H24B 0.904591 0.265168 1.126657 0.245 Uiso calc 1 . .
H H24C 0.843257 0.310613 1.165148 0.245 Uiso calc 1 . .
C C17X 0.189(2) 0.3390(16) 0.868(2) 0.106(5) Uani d 0.333(15) A 1
H H17A 0.124953 0.344533 0.825605 0.159 Uiso calc 0.333(15) A 1
H H17B 0.208992 0.379747 0.896216 0.159 Uiso calc 0.333(15) A 1
H H17C 0.183507 0.305427 0.903659 0.159 Uiso calc 0.333(15) A 1
C C17 0.2031(13) 0.2674(8) 0.8340(12) 0.106(5) Uani d 0.667(15) A 2
H H17D 0.234106 0.229559 0.819533 0.159 Uiso calc 0.667(15) A 2
H H17E 0.136177 0.273997 0.795289 0.159 Uiso calc 0.667(15) A 2
H H17F 0.197592 0.260561 0.885594 0.159 Uiso calc 0.667(15) A 2
N N4 0.7926(4) 0.5318(3) 0.7782(3) 0.0639(17) Uani d 1 . .
H H4A 0.733073 0.530722 0.737974 0.077 Uiso calc 1 . .
H H4B 0.779178 0.542145 0.822093 0.077 Uiso calc 1 . .
C C25 0.9612(7) 0.6165(5) 0.5961(6) 0.088(3) Uani d 1 . .
H H25A 0.897792 0.615423 0.552036 0.132 Uiso calc 1 . .
H H25B 0.997253 0.575933 0.598168 0.132 Uiso calc 1 . .
H H25C 1.002122 0.652488 0.589347 0.132 Uiso calc 1 . .
C C26 0.9400(8) 0.6254(5) 0.6717(7) 0.097(3) Uani d 1 . .
H H26A 1.004535 0.628966 0.715395 0.116 Uiso calc 1 . .
H H26B 0.903308 0.666367 0.668837 0.116 Uiso calc 1 . .
C C27 0.8807(5) 0.5722(4) 0.6890(4) 0.0587(17) Uani d 1 . .
H H27A 0.919594 0.531675 0.695964 0.070 Uiso calc 1 . .
H H27B 0.818304 0.566349 0.643671 0.070 Uiso calc 1 . .
C C28 0.8530(6) 0.5842(5) 0.7627(5) 0.076(2) Uani d 1 . .
H H28A 0.915332 0.588959 0.808361 0.091 Uiso calc 1 . .
H H28B 0.815198 0.625050 0.756318 0.091 Uiso calc 1 . .
C C29 0.8358(6) 0.4650(5) 0.7886(5) 0.084(3) Uani d 1 . .
H H29C 0.851243 0.451059 0.742069 0.100 Uiso calc 0.354(12) B 2
H H29D 0.789472 0.433582 0.798999 0.100 Uiso calc 0.354(12) B 2
H H29A 0.787341 0.437231 0.801932 0.100 Uiso calc 0.646(12) B 1
H H29B 0.834884 0.450959 0.736475 0.100 Uiso calc 0.646(12) B 1
C C30 0.9371(9) 0.4479(14) 0.8450(7) 0.116(9) Uani d 0.646(12) B 1
H H30A 0.951345 0.402023 0.838008 0.140 Uiso calc 0.646(12) B 1
H H30B 0.988524 0.474333 0.833678 0.140 Uiso calc 0.646(12) B 1
C C31 0.9435(14) 0.4588(10) 0.9272(9) 0.118(4) Uani d 0.646(12) B 1
H H31A 0.928863 0.504727 0.933306 0.142 Uiso calc 0.646(12) B 1
H H31B 1.013140 0.450351 0.961847 0.142 Uiso calc 0.646(12) B 1
C C32 0.8742(14) 0.4181(10) 0.9538(11) 0.118(4) Uani d 0.646(12) B 1
H H32A 0.811153 0.411778 0.910258 0.178 Uiso calc 0.646(12) B 1
H H32B 0.860589 0.439740 0.996901 0.178 Uiso calc 0.646(12) B 1
H H32C 0.905380 0.376152 0.971561 0.178 Uiso calc 0.646(12) B 1
C C30X 0.930(2) 0.4727(16) 0.8584(18) 0.116(9) Uani d 0.354(12) B 2
H H30C 0.914077 0.496308 0.900096 0.140 Uiso calc 0.354(12) B 2
H H30D 0.979275 0.498075 0.843703 0.140 Uiso calc 0.354(12) B 2
C C31X 0.973(2) 0.4078(16) 0.888(2) 0.118(4) Uani d 0.354(12) B 2
H H31C 1.040851 0.413603 0.926996 0.142 Uiso calc 0.354(12) B 2
H H31D 0.978545 0.382011 0.844473 0.142 Uiso calc 0.354(12) B 2
C C32X 0.910(2) 0.3715(18) 0.926(2) 0.118(4) Uani d 0.354(12) B 2
H H32D 0.846812 0.358446 0.886039 0.178 Uiso calc 0.354(12) B 2
H H32E 0.895563 0.399259 0.964503 0.178 Uiso calc 0.354(12) B 2
H H32F 0.946241 0.333117 0.952337 0.178 Uiso calc 0.354(12) B 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mo1 0.0428(2) 0.01922(17) 0.02010(17) 0.00043(13) 0.01172(15) -0.00267(12)
Mo2 0.0424(2) 0.02309(19) 0.02335(18) -0.00671(14) 0.01292(15) -0.00140(13)
Mo3 0.03428(19) 0.01990(17) 0.02015(17) 0.00191(13) 0.00831(14) -0.00127(12)
Mo4 0.0462(2) 0.02416(19) 0.01977(18) -0.00317(14) 0.01209(15) -0.00028(13)
Mo5 0.0532(2) 0.02420(19) 0.02242(19) -0.00053(15) 0.01481(17) -0.00126(13)
O1 0.056(2) 0.0296(17) 0.0240(16) -0.0013(15) 0.0126(15) -0.0059(13)
O2 0.0432(19) 0.0299(17) 0.0275(16) 0.0011(13) 0.0169(14) -0.0018(13)
O3 0.052(2) 0.0268(17) 0.0303(17) 0.0063(14) 0.0166(15) -0.0031(13)
O4 0.0383(16) 0.0193(14) 0.0198(14) -0.0021(12) 0.0137(12) 0.0006(11)
O5 0.0451(18) 0.0216(15) 0.0237(15) -0.0047(13) 0.0130(14) -0.0026(12)
O6 0.047(2) 0.0343(19) 0.0380(19) -0.0090(15) 0.0195(16) -0.0030(15)
O7 0.052(2) 0.0274(17) 0.0259(16) -0.0035(14) 0.0164(15) 0.0004(13)
O8 0.0424(18) 0.0222(15) 0.0220(15) -0.0007(13) 0.0130(13) 0.0001(12)
O9 0.0438(19) 0.0296(17) 0.0290(17) 0.0063(14) 0.0110(14) -0.0011(13)
O10 0.0340(17) 0.0302(17) 0.0277(16) 0.0014(13) 0.0111(13) -0.0039(13)
O11 0.0402(17) 0.0216(15) 0.0224(15) -0.0015(12) 0.0097(13) -0.0010(12)
O12 0.065(2) 0.037(2) 0.0317(18) -0.0111(17) 0.0241(17) -0.0015(15)
O13 0.061(2) 0.0318(18) 0.0295(18) -0.0034(16) 0.0103(16) 0.0049(14)
O14 0.086(3) 0.0331(19) 0.0272(18) -0.0084(19) 0.0214(19) -0.0041(15)
O15 0.062(2) 0.0308(18) 0.0322(18) 0.0013(16) 0.0202(17) -0.0009(14)
O16 0.057(2) 0.044(2) 0.045(2) 0.0032(18) 0.0185(19) -0.0007(18)
O17 0.076(3) 0.0330(19) 0.0311(19) -0.0027(18) 0.0162(18) 0.0021(15)
N1 0.042(3) 0.078(4) 0.041(3) 0.005(2) 0.017(2) -0.016(3)
C1 0.089(7) 0.137(9) 0.067(6) 0.042(6) 0.005(5) -0.010(6)
C2 0.082(6) 0.102(7) 0.070(5) 0.033(5) 0.018(4) -0.002(5)
C3 0.054(4) 0.088(6) 0.060(4) 0.018(4) 0.017(3) -0.008(4)
C4 0.046(3) 0.082(5) 0.048(3) 0.009(3) 0.018(3) -0.009(3)
C5 0.052(4) 0.080(5) 0.054(4) 0.003(3) 0.021(3) -0.007(3)
C6 0.091(6) 0.087(6) 0.068(5) 0.018(5) 0.043(5) -0.006(4)
C7 0.088(6) 0.138(9) 0.069(6) 0.022(6) 0.034(5) 0.010(6)
C8 0.148(11) 0.186(13) 0.058(6) 0.072(10) 0.031(6) -0.005(7)
N2 0.075(3) 0.024(2) 0.035(2) 0.003(2) 0.022(2) -0.0035(17)
C9 0.067(6) 0.115(10) 0.221(17) -0.008(6) 0.044(8) 0.018(10)
C10 0.080(5) 0.057(5) 0.125(8) -0.010(4) 0.051(6) 0.006(5)
C11 0.071(4) 0.034(3) 0.075(5) -0.003(3) 0.037(4) 0.000(3)
C12 0.082(4) 0.028(3) 0.051(3) -0.007(3) 0.039(3) -0.008(2)
C13 0.082(4) 0.033(3) 0.039(3) 0.007(3) 0.018(3) -0.007(2)
C14 0.089(5) 0.044(4) 0.064(5) -0.003(3) 0.005(4) -0.002(3)
C15 0.070(5) 0.064(5) 0.095(7) 0.000(4) -0.005(4) -0.012(4)
C16 0.086(8) 0.120(10) 0.179(15) -0.008(7) 0.010(8) 0.010(10)
N3 0.076(3) 0.040(3) 0.042(3) -0.004(2) 0.035(3) -0.001(2)
C18 0.103(8) 0.138(10) 0.080(7) 0.005(7) 0.038(6) 0.004(6)
C19 0.108(7) 0.066(5) 0.074(6) -0.014(5) -0.002(5) 0.000(4)
C20 0.103(6) 0.054(4) 0.042(4) 0.008(4) 0.023(4) 0.000(3)
C21 0.071(5) 0.064(5) 0.109(7) 0.000(4) 0.035(5) -0.018(5)
C22 0.090(7) 0.112(8) 0.100(8) 0.013(6) 0.026(6) 0.019(6)
C23 0.120(10) 0.151(13) 0.176(15) 0.045(9) 0.025(10) -0.044(11)
C24 0.143(13) 0.201(18) 0.128(12) 0.051(12) 0.023(10) -0.022(12)
C17X 0.094(10) 0.100(10) 0.135(14) -0.002(8) 0.053(9) 0.015(9)
C17 0.094(10) 0.100(10) 0.135(14) -0.002(8) 0.053(9) 0.015(9)
N4 0.040(3) 0.114(5) 0.038(3) -0.007(3) 0.013(2) -0.019(3)
C25 0.063(5) 0.129(8) 0.076(6) -0.003(5) 0.029(4) 0.022(5)
C26 0.090(6) 0.107(8) 0.106(8) -0.035(6) 0.051(6) -0.028(6)
C27 0.039(3) 0.085(5) 0.047(3) 0.001(3) 0.009(3) -0.007(3)
C28 0.055(4) 0.116(7) 0.057(4) -0.021(4) 0.019(3) -0.034(4)
C29 0.058(4) 0.131(8) 0.065(5) 0.012(5) 0.025(4) 0.019(5)
C30 0.058(6) 0.20(2) 0.088(10) 0.030(9) 0.021(6) 0.058(12)
C31 0.110(9) 0.138(12) 0.098(9) 0.018(7) 0.023(6) 0.028(8)
C32 0.110(9) 0.138(12) 0.098(9) 0.018(7) 0.023(6) 0.028(8)
C30X 0.058(6) 0.20(2) 0.088(10) 0.030(9) 0.021(6) 0.058(12)
C31X 0.110(9) 0.138(12) 0.098(9) 0.018(7) 0.023(6) 0.028(8)
C32X 0.110(9) 0.138(12) 0.098(9) 0.018(7) 0.023(6) 0.028(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Mo1 O2 . . 101.45(16) ?
O1 Mo1 O4 . . 158.94(15) ?
O1 Mo1 O5 . . 94.45(16) ?
O1 Mo1 O11 . 3_666 89.75(14) ?
O2 Mo1 O4 . . 85.83(12) ?
O2 Mo1 O5 . . 150.37(13) ?
O2 Mo1 O11 . 3_666 74.19(13) ?
O3 Mo1 O1 . . 105.88(17) ?
O3 Mo1 O2 . . 100.13(16) ?
O3 Mo1 O4 . . 92.02(14) ?
O3 Mo1 O5 . . 99.31(15) ?
O3 Mo1 O11 . 3_666 164.24(14) ?
O4 Mo1 O11 . 3_666 73.09(11) ?
O5 Mo1 O4 . . 71.33(12) ?
O5 Mo1 O11 . 3_666 81.10(12) ?
O4 Mo2 O10 . 3_666 71.49(11) ?
O5 Mo2 O4 . . 74.75(12) ?
O5 Mo2 O8 . . 144.85(13) ?
O5 Mo2 O10 . 3_666 81.80(12) ?
O6 Mo2 O4 . . 152.33(15) ?
O6 Mo2 O5 . . 106.39(17) ?
O6 Mo2 O7 . . 104.51(17) ?
O6 Mo2 O8 . . 100.31(15) ?
O6 Mo2 O10 . 3_666 81.24(15) ?
O7 Mo2 O4 . . 102.40(14) ?
O7 Mo2 O5 . . 100.16(15) ?
O7 Mo2 O8 . . 94.73(15) ?
O7 Mo2 O10 . 3_666 172.96(14) ?
O8 Mo2 O4 . . 71.01(12) ?
O8 Mo2 O10 . 3_666 80.09(12) ?
O4 Mo3 O4 . 3_666 75.88(12) ?
O4 Mo3 O8 . . 74.10(12) ?
O8 Mo3 O4 . 3_666 81.68(11) ?
O9 Mo3 O4 . 3_666 179.57(15) ?
O9 Mo3 O4 . . 104.54(15) ?
O9 Mo3 O8 . . 98.32(15) ?
O9 Mo3 O10 . . 103.39(16) ?
O9 Mo3 O11 . . 103.82(15) ?
O10 Mo3 O4 . . 97.80(14) ?
O10 Mo3 O4 . 3_666 76.62(12) ?
O10 Mo3 O8 . . 158.14(14) ?
O10 Mo3 O11 . . 99.60(14) ?
O11 Mo3 O4 . 3_666 75.77(12) ?
O11 Mo3 O4 . . 142.06(14) ?
O11 Mo3 O8 . . 77.31(13) ?
O2 Mo4 O11 3_666 . 71.28(12) ?
O8 Mo4 O2 . 3_666 85.53(13) ?
O8 Mo4 O11 . . 71.79(12) ?
O12 Mo4 O2 . 3_666 99.29(17) ?
O12 Mo4 O8 . . 94.19(15) ?
O12 Mo4 O11 . . 163.32(15) ?
O12 Mo4 O13 . . 105.07(19) ?
O12 Mo4 O14 . . 98.93(17) ?
O13 Mo4 O2 . 3_666 155.20(16) ?
O13 Mo4 O8 . . 97.15(15) ?
O13 Mo4 O11 . . 86.08(15) ?
O13 Mo4 O14 . . 90.34(18) ?
O14 Mo4 O2 . 3_666 81.24(15) ?
O14 Mo4 O8 . . 162.67(14) ?
O14 Mo4 O11 . . 93.27(14) ?
O15 Mo5 O14 . . 112.07(19) ?
O16 Mo5 O14 . . 111.0(2) ?
O16 Mo5 O15 . . 110.43(19) ?
O16 Mo5 O17 . . 108.5(2) ?
O17 Mo5 O14 . . 107.55(18) ?
O17 Mo5 O15 . . 107.13(18) ?
Mo1 O2 Mo4 . 3_666 116.86(17) ?
Mo1 O4 Mo3 . 3_666 96.86(11) ?
Mo2 O4 Mo1 . . 93.97(11) ?
Mo2 O4 Mo3 . 3_666 96.67(11) ?
Mo3 O4 Mo1 . . 149.92(16) ?
Mo3 O4 Mo2 . . 104.56(12) ?
Mo3 O4 Mo3 . 3_666 104.12(12) ?
Mo2 O5 Mo1 . . 115.25(16) ?
Mo2 O8 Mo3 . . 105.76(13) ?
Mo4 O8 Mo2 . . 148.17(17) ?
Mo4 O8 Mo3 . . 105.24(14) ?
Mo3 O10 Mo2 . 3_666 114.80(15) ?
Mo3 O11 Mo1 . 3_666 114.04(14) ?
Mo3 O11 Mo4 . . 102.46(13) ?
Mo4 O11 Mo1 . 3_666 95.11(12) ?
Mo5 O14 Mo4 . . 165.0(3) ?
H1A N1 H1B . . 107.4 ?
C4 N1 H1A . . 108.2 ?
C4 N1 H1B . . 108.2 ?
C4 N1 C5 . . 116.2(5) ?
C5 N1 H1A . . 108.2 ?
C5 N1 H1B . . 108.2 ?
H1C C1 H1D . . 109.5 ?
H1C C1 H1E . . 109.5 ?
H1D C1 H1E . . 109.5 ?
C2 C1 H1C . . 109.5 ?
C2 C1 H1D . . 109.5 ?
C2 C1 H1E . . 109.5 ?
C1 C2 H2A . . 109.1 ?
C1 C2 H2B . . 109.1 ?
H2A C2 H2B . . 107.8 ?
C3 C2 C1 . . 112.5(9) ?
C3 C2 H2A . . 109.1 ?
C3 C2 H2B . . 109.1 ?
C2 C3 H3C . . 109.4 ?
C2 C3 H3D . . 109.4 ?
C2 C3 C4 . . 111.0(7) ?
H3C C3 H3D . . 108.0 ?
C4 C3 H3C . . 109.4 ?
C4 C3 H3D . . 109.4 ?
N1 C4 C3 . . 112.6(6) ?
N1 C4 H4C . . 109.1 ?
N1 C4 H4D . . 109.1 ?
C3 C4 H4C . . 109.1 ?
C3 C4 H4D . . 109.1 ?
H4C C4 H4D . . 107.8 ?
N1 C5 H5A . . 109.6 ?
N1 C5 H5B . . 109.6 ?
N1 C5 C6 . . 110.1(6) ?
H5A C5 H5B . . 108.1 ?
C6 C5 H5A . . 109.6 ?
C6 C5 H5B . . 109.6 ?
C5 C6 H6A . . 109.2 ?
C5 C6 H6B . . 109.2 ?
H6A C6 H6B . . 107.9 ?
C7 C6 C5 . . 112.1(8) ?
C7 C6 H6A . . 109.2 ?
C7 C6 H6B . . 109.2 ?
C6 C7 H7A . . 109.7 ?
C6 C7 H7B . . 109.7 ?
C6 C7 C8 . . 110.0(11) ?
H7A C7 H7B . . 108.2 ?
C8 C7 H7A . . 109.7 ?
C8 C7 H7B . . 109.7 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8B . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
H2C N2 H2D . . 107.6 ?
C12 N2 H2C . . 108.6 ?
C12 N2 H2D . . 108.6 ?
C13 N2 H2C . . 108.6 ?
C13 N2 H2D . . 108.6 ?
C13 N2 C12 . . 114.6(5) ?
H9A C9 H9B . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C10 C9 H9A . . 109.5 ?
C10 C9 H9B . . 109.5 ?
C10 C9 H9C . . 109.5 ?
C9 C10 H10A . . 109.0 ?
C9 C10 H10B . . 109.0 ?
C9 C10 C11 . . 112.7(8) ?
H10A C10 H10B . . 107.8 ?
C11 C10 H10A . . 109.0 ?
C11 C10 H10B . . 109.0 ?
C10 C11 H11A . . 108.8 ?
C10 C11 H11B . . 108.8 ?
H11A C11 H11B . . 107.7 ?
C12 C11 C10 . . 113.8(6) ?
C12 C11 H11A . . 108.8 ?
C12 C11 H11B . . 108.8 ?
N2 C12 H12A . . 109.1 ?
N2 C12 H12B . . 109.1 ?
C11 C12 N2 . . 112.4(5) ?
C11 C12 H12A . . 109.1 ?
C11 C12 H12B . . 109.1 ?
H12A C12 H12B . . 107.9 ?
N2 C13 H13A . . 109.0 ?
N2 C13 H13B . . 109.0 ?
N2 C13 C14 . . 112.9(6) ?
H13A C13 H13B . . 107.8 ?
C14 C13 H13A . . 109.0 ?
C14 C13 H13B . . 109.0 ?
C13 C14 H14A . . 109.3 ?
C13 C14 H14B . . 109.3 ?
C13 C14 C15 . . 111.6(7) ?
H14A C14 H14B . . 108.0 ?
C15 C14 H14A . . 109.3 ?
C15 C14 H14B . . 109.3 ?
C14 C15 H15A . . 108.9 ?
C14 C15 H15B . . 108.9 ?
H15A C15 H15B . . 107.7 ?
C16 C15 C14 . . 113.3(10) ?
C16 C15 H15A . . 108.9 ?
C16 C15 H15B . . 108.9 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
H3A N3 H3B . . 107.4 ?
C20 N3 H3A . . 108.3 ?
C20 N3 H3B . . 108.3 ?
C20 N3 C21 . . 116.0(6) ?
C21 N3 H3A . . 108.3 ?
C21 N3 H3B . . 108.3 ?
H18A C18 H18B . . 107.8 ?
H18C C18 H18D . . 107.6 ?
C19 C18 H18A . . 109.0 ?
C19 C18 H18B . . 109.0 ?
C19 C18 H18C . . 108.6 ?
C19 C18 H18D . . 108.6 ?
C17X C18 H18A . . 109.0 ?
C17X C18 H18B . . 109.0 ?
C17X C18 C19 . . 113.1(19) ?
C17 C18 H18C . . 108.6 ?
C17 C18 H18D . . 108.6 ?
C17 C18 C19 . . 114.5(12) ?
C18 C19 H19A . . 108.6 ?
C18 C19 H19B . . 108.6 ?
C18 C19 C20 . . 114.7(9) ?
H19A C19 H19B . . 107.6 ?
C20 C19 H19A . . 108.6 ?
C20 C19 H19B . . 108.6 ?
N3 C20 C19 . . 112.1(6) ?
N3 C20 H20A . . 109.2 ?
N3 C20 H20B . . 109.2 ?
C19 C20 H20A . . 109.2 ?
C19 C20 H20B . . 109.2 ?
H20A C20 H20B . . 107.9 ?
N3 C21 H21A . . 109.5 ?
N3 C21 H21B . . 109.5 ?
H21A C21 H21B . . 108.1 ?
C22 C21 N3 . . 110.5(8) ?
C22 C21 H21A . . 109.5 ?
C22 C21 H21B . . 109.5 ?
C21 C22 H22A . . 108.5 ?
C21 C22 H22B . . 108.5 ?
C21 C22 C23 . . 115.3(11) ?
H22A C22 H22B . . 107.5 ?
C23 C22 H22A . . 108.5 ?
C23 C22 H22B . . 108.5 ?
C22 C23 H23A . . 109.1 ?
C22 C23 H23B . . 109.1 ?
C22 C23 C24 . . 112.3(12) ?
H23A C23 H23B . . 107.9 ?
C24 C23 H23A . . 109.1 ?
C24 C23 H23B . . 109.1 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24B . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C18 C17X H17A . . 109.5 ?
C18 C17X H17B . . 109.5 ?
C18 C17X H17C . . 109.5 ?
H17A C17X H17B . . 109.5 ?
H17A C17X H17C . . 109.5 ?
H17B C17X H17C . . 109.5 ?
C18 C17 H17D . . 109.5 ?
C18 C17 H17E . . 109.5 ?
C18 C17 H17F . . 109.5 ?
H17D C17 H17E . . 109.5 ?
H17D C17 H17F . . 109.5 ?
H17E C17 H17F . . 109.5 ?
H4A N4 H4B . . 107.2 ?
C28 N4 H4A . . 107.9 ?
C28 N4 H4B . . 107.9 ?
C28 N4 C29 . . 117.8(6) ?
C29 N4 H4A . . 107.9 ?
C29 N4 H4B . . 107.9 ?
H25A C25 H25B . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C26 C25 H25A . . 109.5 ?
C26 C25 H25B . . 109.5 ?
C26 C25 H25C . . 109.5 ?
C25 C26 H26A . . 108.8 ?
C25 C26 H26B . . 108.8 ?
H26A C26 H26B . . 107.7 ?
C27 C26 C25 . . 114.0(8) ?
C27 C26 H26A . . 108.8 ?
C27 C26 H26B . . 108.8 ?
C26 C27 H27A . . 108.9 ?
C26 C27 H27B . . 108.9 ?
C26 C27 C28 . . 113.4(7) ?
H27A C27 H27B . . 107.7 ?
C28 C27 H27A . . 108.9 ?
C28 C27 H27B . . 108.9 ?
N4 C28 C27 . . 112.8(6) ?
N4 C28 H28A . . 109.0 ?
N4 C28 H28B . . 109.0 ?
C27 C28 H28A . . 109.0 ?
C27 C28 H28B . . 109.0 ?
H28A C28 H28B . . 107.8 ?
N4 C29 H29C . . 111.3 ?
N4 C29 H29D . . 111.3 ?
N4 C29 H29A . . 106.3 ?
N4 C29 H29B . . 106.3 ?
N4 C29 C30X . . 102.4(16) ?
H29C C29 H29D . . 109.2 ?
H29A C29 H29B . . 106.4 ?
C30 C29 N4 . . 124.2(13) ?
C30 C29 H29A . . 106.3 ?
C30 C29 H29B . . 106.3 ?
C30X C29 H29C . . 111.3 ?
C30X C29 H29D . . 111.3 ?
C29 C30 H30A . . 109.3 ?
C29 C30 H30B . . 109.3 ?
H30A C30 H30B . . 108.0 ?
C31 C30 C29 . . 111.5(13) ?
C31 C30 H30A . . 109.3 ?
C31 C30 H30B . . 109.3 ?
C30 C31 H31A . . 108.5 ?
C30 C31 H31B . . 108.5 ?
C30 C31 C32 . . 114.9(13) ?
H31A C31 H31B . . 107.5 ?
C32 C31 H31A . . 108.5 ?
C32 C31 H31B . . 108.5 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32B . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C29 C30X H30C . . 109.6 ?
C29 C30X H30D . . 109.6 ?
C29 C30X C31X . . 110(2) ?
H30C C30X H30D . . 108.1 ?
C31X C30X H30C . . 109.6 ?
C31X C30X H30D . . 109.6 ?
C30X C31X H31C . . 109.1 ?
C30X C31X H31D . . 109.1 ?
C30X C31X C32X . . 112.5(14) ?
H31C C31X H31D . . 107.8 ?
C32X C31X H31C . . 109.1 ?
C32X C31X H31D . . 109.1 ?
C31X C32X H32D . . 109.5 ?
C31X C32X H32E . . 109.5 ?
C31X C32X H32F . . 109.5 ?
H32D C32X H32E . . 109.5 ?
H32D C32X H32F . . 109.5 ?
H32E C32X H32F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 O1 . 1.723(3) ?
Mo1 O2 . 1.891(3) ?
Mo1 O3 . 1.703(3) ?
Mo1 O4 . 2.255(3) ?
Mo1 O5 . 2.001(3) ?
Mo1 O11 3_666 2.291(3) ?
Mo2 O4 . 2.211(3) ?
Mo2 O5 . 1.865(3) ?
Mo2 O6 . 1.717(4) ?
Mo2 O7 . 1.732(3) ?
Mo2 O8 . 2.001(3) ?
Mo2 O10 3_666 2.354(3) ?
Mo3 O4 . 1.941(3) ?
Mo3 O4 3_666 2.451(3) ?
Mo3 O8 . 2.122(3) ?
Mo3 O9 . 1.690(3) ?
Mo3 O10 . 1.767(3) ?
Mo3 O11 . 1.901(3) ?
Mo4 O2 3_666 2.070(3) ?
Mo4 O8 . 1.994(3) ?
Mo4 O11 . 2.284(3) ?
Mo4 O12 . 1.706(4) ?
Mo4 O13 . 1.734(4) ?
Mo4 O14 . 1.987(4) ?
Mo5 O14 . 1.804(4) ?
Mo5 O15 . 1.767(4) ?
Mo5 O16 . 1.738(4) ?
Mo5 O17 . 1.741(4) ?
N1 H1A . 0.9100 ?
N1 H1B . 0.9100 ?
N1 C4 . 1.479(9) ?
N1 C5 . 1.480(9) ?
C1 H1C . 0.9800 ?
C1 H1D . 0.9800 ?
C1 H1E . 0.9800 ?
C1 C2 . 1.520(12) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C2 C3 . 1.480(13) ?
C3 H3C . 0.9900 ?
C3 H3D . 0.9900 ?
C3 C4 . 1.523(10) ?
C4 H4C . 0.9900 ?
C4 H4D . 0.9900 ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C5 C6 . 1.540(10) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C6 C7 . 1.485(13) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C7 C8 . 1.547(14) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
N2 H2C . 0.9100 ?
N2 H2D . 0.9100 ?
N2 C12 . 1.496(8) ?
N2 C13 . 1.461(8) ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C9 C10 . 1.460(16) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C10 C11 . 1.541(10) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C11 C12 . 1.476(10) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C13 C14 . 1.477(11) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C14 C15 . 1.526(11) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C15 C16 . 1.489(16) ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
N3 H3A . 0.9100 ?
N3 H3B . 0.9100 ?
N3 C20 . 1.475(10) ?
N3 C21 . 1.481(9) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C18 H18C . 0.9900 ?
C18 H18D . 0.9900 ?
C18 C19 . 1.463(14) ?
C18 C17X . 1.386(18) ?
C18 C17 . 1.386(16) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C19 C20 . 1.529(12) ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C21 C22 . 1.471(14) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C22 C23 . 1.476(16) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C23 C24 . 1.56(2) ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C17X H17A . 0.9800 ?
C17X H17B . 0.9800 ?
C17X H17C . 0.9800 ?
C17 H17D . 0.9800 ?
C17 H17E . 0.9800 ?
C17 H17F . 0.9800 ?
N4 H4A . 0.9100 ?
N4 H4B . 0.9100 ?
N4 C28 . 1.471(11) ?
N4 C29 . 1.500(12) ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
C25 C26 . 1.518(13) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C26 C27 . 1.488(12) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C27 C28 . 1.543(10) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C29 H29C . 0.9900 ?
C29 H29D . 0.9900 ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C29 C30 . 1.497(11) ?
C29 C30X . 1.502(12) ?
C30 H30A . 0.9900 ?
C30 H30B . 0.9900 ?
C30 C31 . 1.486(12) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C31 C32 . 1.500(12) ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C30X H30C . 0.9900 ?
C30X H30D . 0.9900 ?
C30X C31X . 1.502(13) ?
C31X H31C . 0.9900 ?
C31X H31D . 0.9900 ?
C31X C32X . 1.502(12) ?
C32X H32D . 0.9800 ?
C32X H32E . 0.9800 ?
C32X H32F . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A O2 3_766 0.91 1.72 2.627(6) 171.6 yes
N1 H1B O10 3_766 0.91 1.97 2.755(6) 143.0 yes
N2 H2C O15 . 0.91 1.91 2.778(6) 159.6 yes
N2 H2D O7 2_656 0.91 1.90 2.812(5) 176.2 yes
N3 H3A O15 3_667 0.91 1.87 2.770(6) 172.4 yes
N3 H3B O17 . 0.91 1.88 2.786(6) 176.4 yes
N4 H4A O11 . 0.91 1.80 2.695(6) 166.0 yes
N4 H4B O16 . 0.91 1.86 2.762(7) 171.8 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 Mo1 O2 Mo4 . . . 3_666 72.5(2) ?
O3 Mo1 O2 Mo4 . . . 3_666 -178.82(17) ?
O4 Mo1 O2 Mo4 . . . 3_666 -87.51(17) ?
O4 Mo2 O5 Mo1 . . . . 18.83(15) ?
O4 Mo3 O10 Mo2 . . . 3_666 78.67(16) ?
O4 Mo3 O10 Mo2 3_666 . . 3_666 5.27(13) ?
O5 Mo1 O2 Mo4 . . . 3_666 -48.5(4) ?
O6 Mo2 O5 Mo1 . . . . 170.08(17) ?
O7 Mo2 O5 Mo1 . . . . -81.38(19) ?
O8 Mo2 O5 Mo1 . . . . 32.2(3) ?
O8 Mo3 O10 Mo2 . . . 3_666 12.3(4) ?
O9 Mo3 O10 Mo2 . . . 3_666 -174.29(16) ?
O10 Mo2 O5 Mo1 3_666 . . . 91.78(17) ?
O11 Mo1 O2 Mo4 3_666 . . 3_666 -13.91(15) ?
O11 Mo3 O10 Mo2 . . . 3_666 -67.48(17) ?
O15 Mo5 O14 Mo4 . . . . 130.5(8) ?
O16 Mo5 O14 Mo4 . . . . 6.5(9) ?
O17 Mo5 O14 Mo4 . . . . -112.0(9) ?
N1 C5 C6 C7 . . . . -170.0(7) ?
C1 C2 C3 C4 . . . . 178.8(7) ?
C2 C3 C4 N1 . . . . -172.8(6) ?
C4 N1 C5 C6 . . . . -77.2(8) ?
C5 N1 C4 C3 . . . . -78.5(7) ?
C5 C6 C7 C8 . . . . 176.2(8) ?
N2 C13 C14 C15 . . . . -177.5(6) ?
C9 C10 C11 C12 . . . . -172.9(9) ?
C10 C11 C12 N2 . . . . -177.6(6) ?
C12 N2 C13 C14 . . . . -177.5(5) ?
C13 N2 C12 C11 . . . . -171.1(5) ?
C13 C14 C15 C16 . . . . -177.6(8) ?
N3 C21 C22 C23 . . . . -179.5(12) ?
C18 C19 C20 N3 . . . . 168.1(8) ?
C20 N3 C21 C22 . . . . 170.1(8) ?
C21 N3 C20 C19 . . . . 60.7(9) ?
C21 C22 C23 C24 . . . . 180.0(14) ?
C17X C18 C19 C20 . . . . -95.2(19) ?
C17 C18 C19 C20 . . . . -176.1(12) ?
N4 C29 C30 C31 . . . . 64(2) ?
N4 C29 C30X C31X . . . . 168(2) ?
C25 C26 C27 C28 . . . . -175.7(8) ?
C26 C27 C28 N4 . . . . 178.8(8) ?
C28 N4 C29 C30 . . . . 52.8(12) ?
C28 N4 C29 C30X . . . . 60.7(19) ?
C29 N4 C28 C27 . . . . 57.9(9) ?
C29 C30 C31 C32 . . . . 63(3) ?
C29 C30X C31X C32X . . . . -70(4) ?