#------------------------------------------------------------------------------ #$Date: 2024-06-01 01:14:32 +0300 (Sat, 01 Jun 2024) $ #$Revision: 292134 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571742.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1571742 loop_ _publ_author_name 'Zhu, Mengjie' 'Wang, Puzhao' 'Wu, Zhengqiu' 'Zhong, Yangfa' 'Su, Laiman' 'Xin, Yuquan' 'Spokoyny, Alex' 'Zou, Chao' 'mu, xin' _publ_section_title ; A Pd-Catalyzed Route to Carborane-Fused Boron Heterocycles ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC02214A _journal_year 2024 _chemical_formula_moiety 'C H2 Cl2, C22 H22 B10 N4' _chemical_formula_sum 'C23 H24 B10 Cl2 N4' _chemical_formula_weight 535.46 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-11-26 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_update_record ; 2024-01-04 deposited with the CCDC. 2024-05-28 downloaded from the CCDC. ; _cell_angle_alpha 108.262(2) _cell_angle_beta 111.1410(10) _cell_angle_gamma 90.935(2) _cell_formula_units_Z 2 _cell_length_a 9.9546(4) _cell_length_b 11.4754(5) _cell_length_c 13.4220(6) _cell_measurement_reflns_used 9958 _cell_measurement_temperature 193.00 _cell_measurement_theta_max 30.49 _cell_measurement_theta_min 2.74 _cell_volume 1343.46(10) _computing_cell_refinement 'SAINT V8.40B (Bruker, 2019)' _computing_data_collection 'APEX5 V2023.9-2 (Bruker, 2023)' _computing_data_reduction 'SAINT V8.40B (Bruker, 2019)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 193.00 _diffrn_detector CPAD _diffrn_detector_area_resol_mean 7.41 _diffrn_detector_type 'Bruker PHOTON II' _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE TXS PHOTON II' _diffrn_measurement_method '\w and \f shutterless scans' _diffrn_measurement_specimen_support 'nylon loop' _diffrn_radiation_monochromator 'Helios Multi-layer Optic' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0649 _diffrn_reflns_av_unetI/netI 0.0398 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 52039 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.503 _diffrn_reflns_theta_min 2.080 _diffrn_source TXS _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_type 'Rotaing Anode' _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.265 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.7111 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1006 before and 0.0598 after correction. The Ratio of minimum to maximum transmission is 0.9531. The \l/2 correction factor is Not present. ; _exptl_crystal_density_diffrn 1.324 _exptl_crystal_description block _exptl_crystal_F_000 548 _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.460 _refine_diff_density_min -0.471 _refine_diff_density_rms 0.054 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 380 _refine_ls_number_reflns 8123 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.065 _refine_ls_R_factor_all 0.0662 _refine_ls_R_factor_gt 0.0452 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+0.4484P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1220 _refine_ls_wR_factor_ref 0.1386 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6313 _reflns_number_total 8123 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc02214a2.cif _cod_data_source_block mo_20231125_zh_zhwz228948_0m _cod_depositor_comments ; The following automatic conversions were performed: data item '_diffrn_radiation_probe' value 'X-ray' was changed to 'x-ray' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_database_code 1571742 _shelx_shelxl_version_number 2019/3 _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_estimated_absorpt_t_max 0.977 _shelx_estimated_absorpt_t_min 0.966 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All B(H) groups, All C(H) groups, All C(H,H) groups, All N(H) groups 2. Same fragment restrains {Cl1A, Cl2A, C23A} sigma for 1-2: 0.02, 1-3: 0.02 as in {Cl1, Cl2, C23} 3. Others Sof(Cl1A)=Sof(Cl2A)=Sof(C23A)=Sof(H23C)=Sof(H23D)=1-FVAR(1) Sof(Cl1)=Sof(Cl2)=Sof(C23)=Sof(H23A)=Sof(H23B)=FVAR(1) 4.a Secondary CH2 refined with riding coordinates: C23(H23A,H23B), C23A(H23C,H23D) 4.b Aromatic/amide H refined with riding coordinates: N3(H3), C3(H3A), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21) 4.c Boron cage BH refined with riding coordinates: C9(H9), C10(H10), B3(H3B), B4(H4), B5(H5), B6(H6), B7(H7A), B8(H8A), B9(H9A), B10(H10A) ; _shelx_res_file ; TITL mo_20231125_zh_zhwz228948_0m_a.res in P-1 mo_20231125_zh_zhwz228948_0m.res created by SHELXL-2019/3 at 20:24:12 on 26-Nov-2023 REM Old TITL mo_20231125_Zh_ZhWZ228948_0m in P-1 #2 REM SHELXT solution in P-1: R1 0.215, Rweak 0.013, Alpha 0.029 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C22 B11 N4 O2 CELL 0.71073 9.9546 11.4754 13.422 108.262 111.141 90.935 ZERR 2 0.0004 0.0005 0.0006 0.002 0.001 0.002 LATT 1 SFAC C H B Cl N UNIT 46 48 20 4 8 L.S. 10 PLAN 10 SIZE 0.09 0.11 0.13 TEMP -80.15 CONF BOND list 4 MORE -1 BOND $H fmap 2 acta SIZE 0.09 0.11 0.13 OMIT -12 -8 10 OMIT 10 -1 7 OMIT -1 1 4 OMIT -9 -6 18 OMIT 0 2 0 REM REM REM SAME 0.02 0.02 Cl1A Cl2A C23A WGHT 0.066500 0.448400 FVAR 0.65186 0.63975 PART 1 CL1 4 0.779473 0.237168 0.916550 21.00000 0.04235 0.06045 = 0.03045 0.00255 0.01450 0.00216 CL2 4 0.887931 0.266024 0.750486 21.00000 0.03778 0.06481 = 0.06472 0.02922 0.01418 -0.01191 C23 1 0.780801 0.168024 0.778165 21.00000 0.05119 0.03312 = 0.05046 0.00832 0.02753 -0.00138 AFIX 23 H23A 2 0.819546 0.088309 0.772333 21.00000 -1.20000 H23B 2 0.680004 0.150545 0.720707 21.00000 -1.20000 AFIX 0 PART 2 CL1A 4 0.787688 0.218810 0.918427 -21.00000 0.04123 0.08162 = 0.06733 -0.00855 0.02827 -0.01483 CL2A 4 0.868476 0.237221 0.733194 -21.00000 0.11290 0.12661 = 0.07477 0.06121 0.06517 0.07786 C23A 1 0.866790 0.157272 0.823186 -21.00000 0.04039 0.03909 = 0.03722 -0.00041 0.02039 -0.00078 AFIX 23 H23C 2 0.815675 0.072087 0.775690 -21.00000 -1.20000 H23D 2 0.968723 0.150293 0.866464 -21.00000 -1.20000 AFIX 0 PART 0 N1 5 0.809136 0.866267 0.657594 11.00000 0.05899 0.02322 = 0.07598 0.00578 0.04351 0.00039 N2 5 0.501944 0.324294 0.669752 11.00000 0.04998 0.02905 = 0.04320 0.01136 0.02929 0.00278 N3 5 0.635347 0.241448 0.459472 11.00000 0.03461 0.01802 = 0.02597 0.00448 0.01855 0.00313 AFIX 43 H3 2 0.573921 0.216248 0.484543 11.00000 -1.20000 AFIX 0 N4 5 0.584451 0.218890 0.177601 11.00000 0.02356 0.01980 = 0.02262 0.00859 0.01002 0.00536 C1 1 0.781951 0.760772 0.627672 11.00000 0.03570 0.02367 = 0.04332 0.00616 0.02347 0.00248 C2 1 0.748790 0.627832 0.587974 11.00000 0.02888 0.01736 = 0.02850 0.00412 0.01257 0.00203 C3 1 0.674184 0.570102 0.633509 11.00000 0.02658 0.02041 = 0.02201 0.00352 0.01063 0.00445 AFIX 43 H3A 2 0.646798 0.618318 0.692969 11.00000 -1.20000 AFIX 0 C4 1 0.639654 0.441589 0.591892 11.00000 0.02514 0.02084 = 0.01992 0.00547 0.01037 0.00404 C5 1 0.562499 0.380523 0.637931 11.00000 0.03291 0.02069 = 0.02508 0.00440 0.01480 0.00564 C6 1 0.677486 0.366618 0.502077 11.00000 0.02580 0.01956 = 0.01923 0.00518 0.00966 0.00470 C7 1 0.755614 0.428052 0.459596 11.00000 0.03787 0.02232 = 0.02631 0.00531 0.01952 0.00444 AFIX 43 H7 2 0.785398 0.380719 0.401243 11.00000 -1.20000 AFIX 0 C8 1 0.789749 0.555137 0.500766 11.00000 0.03697 0.02388 = 0.03266 0.00944 0.02090 0.00347 AFIX 43 H8 2 0.841608 0.594247 0.469914 11.00000 -1.20000 AFIX 0 C9 1 0.865896 -0.004586 0.310479 11.00000 0.02597 0.02178 = 0.02933 0.01026 0.01182 0.00839 AFIX 153 H9 2 0.982731 -0.015103 0.326394 11.00000 -1.20000 AFIX 0 C10 1 0.601147 -0.109749 0.246933 11.00000 0.03181 0.01645 = 0.02626 0.00613 0.01208 0.00418 AFIX 153 H10 2 0.523969 -0.196983 0.217090 11.00000 -1.20000 AFIX 0 C11 1 0.671652 0.316219 0.176716 11.00000 0.02945 0.02018 = 0.02050 0.00787 0.01203 0.00530 C12 1 0.820733 0.332683 0.199887 11.00000 0.02932 0.02820 = 0.03249 0.01452 0.01693 0.00760 AFIX 43 H12 2 0.878962 0.271271 0.216750 11.00000 -1.20000 AFIX 0 C13 1 0.881365 0.441114 0.197597 11.00000 0.03410 0.03337 = 0.04135 0.01703 0.01982 0.00271 AFIX 43 H13 2 0.982941 0.454637 0.215075 11.00000 -1.20000 AFIX 0 C14 1 0.796206 0.531042 0.170106 11.00000 0.04419 0.02907 = 0.04618 0.01946 0.02149 0.00151 AFIX 43 H14 2 0.840588 0.604674 0.169623 11.00000 -1.20000 AFIX 0 C15 1 0.648741 0.513481 0.143798 11.00000 0.04130 0.02601 = 0.03802 0.01790 0.01773 0.00861 AFIX 43 H15 2 0.590621 0.573743 0.123781 11.00000 -1.20000 AFIX 0 C16 1 0.585733 0.405748 0.146953 11.00000 0.03178 0.02262 = 0.02265 0.00904 0.01296 0.00801 C17 1 0.438385 0.360254 0.123566 11.00000 0.02929 0.02170 = 0.02045 0.00769 0.01029 0.00811 C18 1 0.307368 0.407918 0.088553 11.00000 0.03583 0.02846 = 0.02588 0.01161 0.01132 0.01451 AFIX 43 H18 2 0.306598 0.486537 0.078995 11.00000 -1.20000 AFIX 0 C19 1 0.179680 0.338944 0.068210 11.00000 0.02908 0.03976 = 0.02961 0.01188 0.00856 0.01412 AFIX 43 H19 2 0.090221 0.370678 0.045661 11.00000 -1.20000 AFIX 0 C20 1 0.181278 0.222410 0.080629 11.00000 0.02422 0.03888 = 0.03191 0.01055 0.00669 0.00458 AFIX 43 H20 2 0.091907 0.175384 0.064601 11.00000 -1.20000 AFIX 0 C21 1 0.309825 0.173418 0.115739 11.00000 0.02666 0.02743 = 0.02573 0.00804 0.00706 0.00323 AFIX 43 H21 2 0.309049 0.093614 0.122809 11.00000 -1.20000 AFIX 0 C22 1 0.440085 0.244670 0.140325 11.00000 0.02527 0.02070 = 0.01793 0.00547 0.00874 0.00650 B1 3 0.673656 0.139783 0.378764 11.00000 0.02660 0.01686 = 0.02021 0.00561 0.01050 0.00403 B2 3 0.638751 0.122736 0.229350 11.00000 0.02211 0.01757 = 0.02020 0.00595 0.00936 0.00328 B3 3 0.589262 -0.040535 0.149366 11.00000 0.02968 0.01790 = 0.02217 0.00441 0.01027 0.00355 AFIX 153 H3B 2 0.511085 -0.076093 0.058421 11.00000 -1.20000 AFIX 0 B4 3 0.531773 0.026349 0.263901 11.00000 0.02566 0.01750 = 0.02367 0.00667 0.01073 0.00421 AFIX 153 H4 2 0.414602 0.035534 0.247726 11.00000 -1.20000 AFIX 0 B5 3 0.644105 -0.012026 0.383206 11.00000 0.03263 0.01853 = 0.02523 0.00866 0.01355 0.00570 AFIX 153 H5 2 0.601190 -0.028509 0.444890 11.00000 -1.20000 AFIX 0 B6 3 0.823438 0.058490 0.426182 11.00000 0.02782 0.02409 = 0.02353 0.00923 0.00840 0.00563 AFIX 153 H6 2 0.902965 0.089726 0.516659 11.00000 -1.20000 AFIX 0 B7 3 0.821067 0.141851 0.334388 11.00000 0.02478 0.01859 = 0.02397 0.00665 0.00991 0.00584 AFIX 153 H7A 2 0.899426 0.228727 0.365727 11.00000 -1.20000 AFIX 0 B8 3 0.768925 0.032334 0.192792 11.00000 0.02847 0.01944 = 0.02501 0.00643 0.01399 0.00755 AFIX 153 H8A 2 0.813371 0.047060 0.131282 11.00000 -1.20000 AFIX 0 B9 3 0.737974 -0.116499 0.199807 11.00000 0.03326 0.01981 = 0.02943 0.00728 0.01452 0.00833 AFIX 153 H9A 2 0.759962 -0.201224 0.141827 11.00000 -1.20000 AFIX 0 B10 3 0.771402 -0.100495 0.343335 11.00000 0.03184 0.02138 = 0.03062 0.01161 0.01283 0.00803 AFIX 153 H10A 2 0.814431 -0.174698 0.378827 11.00000 -1.20000 AFIX 0 HKLF 4 REM mo_20231125_zh_zhwz228948_0m_a.res in P-1 REM wR2 = 0.1386, GooF = S = 1.065, Restrained GooF = 1.065 for all data REM R1 = 0.0452 for 6313 Fo > 4sig(Fo) and 0.0662 for all 8123 data REM 380 parameters refined using 3 restraints END WGHT 0.0612 0.4647 REM Highest difference peak 0.460, deepest hole -0.471, 1-sigma level 0.054 Q1 1 0.8208 0.2744 0.7562 11.00000 0.05 0.46 Q2 1 0.8595 0.3182 0.7913 11.00000 0.05 0.41 Q3 1 0.6505 0.4005 0.5486 11.00000 0.05 0.38 Q4 1 0.7660 0.5874 0.5407 11.00000 0.05 0.37 Q5 1 0.4344 0.3015 0.1316 11.00000 0.05 0.34 Q6 1 0.8243 0.4735 0.1594 11.00000 0.05 0.30 Q7 1 0.3805 0.3880 0.1088 11.00000 0.05 0.30 Q8 1 0.5080 0.3955 0.1306 11.00000 0.05 0.29 Q9 1 0.6259 0.3643 0.1436 11.00000 0.05 0.29 Q10 1 0.6832 0.5004 0.6220 11.00000 0.05 0.27 ; _shelx_res_checksum 41272 _olex2_submission_special_instructions 'No special instructions were received' _site XU loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cl1 Cl 0.7795(3) 0.2372(4) 0.91655(18) 0.0476(4) Uani 0.640(7) 1 d D . P A 1 Cl2 Cl 0.88793(18) 0.2660(2) 0.75049(19) 0.0559(5) Uani 0.640(7) 1 d D . P A 1 C23 C 0.7808(4) 0.1680(3) 0.7782(3) 0.0442(9) Uani 0.640(7) 1 d D . P A 1 H23A H 0.819546 0.088309 0.772333 0.053 Uiso 0.640(7) 1 calc R U P A 1 H23B H 0.680004 0.150545 0.720707 0.053 Uiso 0.640(7) 1 calc R U P A 1 Cl1A Cl 0.7877(6) 0.2188(8) 0.9184(4) 0.0701(18) Uani 0.360(7) 1 d D . P A 2 Cl2A Cl 0.8685(6) 0.2372(7) 0.7332(5) 0.0886(13) Uani 0.360(7) 1 d D . P A 2 C23A C 0.8668(7) 0.1573(5) 0.8232(5) 0.0408(15) Uani 0.360(7) 1 d D . P A 2 H23C H 0.815675 0.072087 0.775690 0.049 Uiso 0.360(7) 1 calc R U P A 2 H23D H 0.968723 0.150293 0.866464 0.049 Uiso 0.360(7) 1 calc R U P A 2 N1 N 0.80914(19) 0.86627(13) 0.65759(16) 0.0504(4) Uani 1 1 d . . . . . N2 N 0.50194(16) 0.32429(12) 0.66975(12) 0.0377(3) Uani 1 1 d . . . . . N3 N 0.63535(13) 0.24145(10) 0.45947(9) 0.0249(2) Uani 1 1 d . . . . . H3 H 0.573921 0.216248 0.484543 0.030 Uiso 1 1 calc R U . . . N4 N 0.58445(11) 0.21889(10) 0.17760(9) 0.0213(2) Uani 1 1 d . . . . . C1 C 0.78195(17) 0.76077(13) 0.62767(14) 0.0331(3) Uani 1 1 d . . . . . C2 C 0.74879(14) 0.62783(12) 0.58797(11) 0.0254(3) Uani 1 1 d . . . . . C3 C 0.67418(14) 0.57010(12) 0.63351(11) 0.0236(2) Uani 1 1 d . . . . . H3A H 0.646798 0.618318 0.692969 0.028 Uiso 1 1 calc R U . . . C4 C 0.63965(13) 0.44159(11) 0.59189(10) 0.0218(2) Uani 1 1 d . . . . . C5 C 0.56250(15) 0.38052(12) 0.63793(11) 0.0260(3) Uani 1 1 d . . . . . C6 C 0.67749(14) 0.36662(11) 0.50208(10) 0.0216(2) Uani 1 1 d . . . . . C7 C 0.75561(16) 0.42805(12) 0.45960(11) 0.0275(3) Uani 1 1 d . . . . . H7 H 0.785398 0.380719 0.401243 0.033 Uiso 1 1 calc R U . . . C8 C 0.78975(16) 0.55514(13) 0.50077(12) 0.0290(3) Uani 1 1 d . . . . . H8 H 0.841608 0.594247 0.469914 0.035 Uiso 1 1 calc R U . . . C9 C 0.86590(14) -0.00459(12) 0.31048(11) 0.0249(3) Uani 1 1 d . . . . . H9 H 0.982731 -0.015103 0.326394 0.030 Uiso 1 1 calc R U . . . C10 C 0.60115(15) -0.10975(11) 0.24693(11) 0.0249(3) Uani 1 1 d . . . . . H10 H 0.523969 -0.196983 0.217090 0.030 Uiso 1 1 calc R U . . . C11 C 0.67165(14) 0.31622(11) 0.17672(10) 0.0224(2) Uani 1 1 d . . . . . C12 C 0.82073(15) 0.33268(13) 0.19989(12) 0.0274(3) Uani 1 1 d . . . . . H12 H 0.878962 0.271271 0.216750 0.033 Uiso 1 1 calc R U . . . C13 C 0.88136(17) 0.44111(14) 0.19760(14) 0.0337(3) Uani 1 1 d . . . . . H13 H 0.982941 0.454637 0.215075 0.040 Uiso 1 1 calc R U . . . C14 C 0.79621(18) 0.53104(15) 0.17011(14) 0.0370(3) Uani 1 1 d . . . . . H14 H 0.840588 0.604674 0.169623 0.044 Uiso 1 1 calc R U . . . C15 C 0.64874(17) 0.51348(13) 0.14380(13) 0.0326(3) Uani 1 1 d . . . . . H15 H 0.590621 0.573743 0.123781 0.039 Uiso 1 1 calc R U . . . C16 C 0.58573(15) 0.40575(12) 0.14695(11) 0.0246(3) Uani 1 1 d . . . . . C17 C 0.43838(14) 0.36025(12) 0.12357(10) 0.0234(2) Uani 1 1 d . . . . . C18 C 0.30737(16) 0.40792(13) 0.08855(12) 0.0295(3) Uani 1 1 d . . . . . H18 H 0.306598 0.486537 0.078995 0.035 Uiso 1 1 calc R U . . . C19 C 0.17968(16) 0.33894(15) 0.06821(12) 0.0335(3) Uani 1 1 d . . . . . H19 H 0.090221 0.370678 0.045661 0.040 Uiso 1 1 calc R U . . . C20 C 0.18128(15) 0.22241(15) 0.08063(13) 0.0333(3) Uani 1 1 d . . . . . H20 H 0.091907 0.175384 0.064601 0.040 Uiso 1 1 calc R U . . . C21 C 0.30982(14) 0.17342(13) 0.11574(11) 0.0278(3) Uani 1 1 d . . . . . H21 H 0.309049 0.093614 0.122809 0.033 Uiso 1 1 calc R U . . . C22 C 0.44009(13) 0.24467(11) 0.14033(10) 0.0214(2) Uani 1 1 d . . . . . B1 B 0.67366(15) 0.13978(12) 0.37876(11) 0.0210(3) Uani 1 1 d . . . . . B2 B 0.63875(15) 0.12274(12) 0.22935(11) 0.0197(2) Uani 1 1 d . . . . . B3 B 0.58926(16) -0.04054(13) 0.14937(12) 0.0238(3) Uani 1 1 d . . . . . H3B H 0.511085 -0.076093 0.058421 0.029 Uiso 1 1 calc R U . . . B4 B 0.53177(15) 0.02635(13) 0.26390(12) 0.0220(3) Uani 1 1 d . . . . . H4 H 0.414602 0.035534 0.247726 0.026 Uiso 1 1 calc R U . . . B5 B 0.64410(17) -0.01203(13) 0.38321(12) 0.0244(3) Uani 1 1 d . . . . . H5 H 0.601190 -0.028509 0.444890 0.029 Uiso 1 1 calc R U . . . B6 B 0.82344(16) 0.05849(14) 0.42618(12) 0.0253(3) Uani 1 1 d . . . . . H6 H 0.902965 0.089726 0.516659 0.030 Uiso 1 1 calc R U . . . B7 B 0.82107(15) 0.14185(13) 0.33439(12) 0.0224(3) Uani 1 1 d . . . . . H7A H 0.899426 0.228727 0.365727 0.027 Uiso 1 1 calc R U . . . B8 B 0.76893(16) 0.03233(13) 0.19279(12) 0.0235(3) Uani 1 1 d . . . . . H8A H 0.813371 0.047060 0.131282 0.028 Uiso 1 1 calc R U . . . B9 B 0.73797(17) -0.11650(14) 0.19981(13) 0.0270(3) Uani 1 1 d . . . . . H9A H 0.759962 -0.201224 0.141827 0.032 Uiso 1 1 calc R U . . . B10 B 0.77140(17) -0.10049(14) 0.34334(13) 0.0270(3) Uani 1 1 d . . . . . H10A H 0.814431 -0.174698 0.378827 0.032 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl1 0.0423(7) 0.0604(8) 0.0305(6) 0.0025(5) 0.0145(5) 0.0022(5) Cl2 0.0378(5) 0.0648(7) 0.0647(8) 0.0292(6) 0.0142(5) -0.0119(6) C23 0.051(2) 0.0331(13) 0.0505(18) 0.0083(12) 0.0275(17) -0.0014(12) Cl1A 0.0412(16) 0.082(3) 0.067(2) -0.0086(15) 0.0283(14) -0.0148(17) Cl2A 0.113(3) 0.127(3) 0.075(2) 0.061(2) 0.065(2) 0.078(2) C23A 0.040(3) 0.039(3) 0.037(3) -0.0004(19) 0.020(2) -0.001(2) N1 0.0590(9) 0.0232(6) 0.0760(11) 0.0058(7) 0.0435(9) 0.0004(6) N2 0.0500(8) 0.0291(6) 0.0432(7) 0.0114(5) 0.0293(6) 0.0028(6) N3 0.0346(6) 0.0180(5) 0.0260(5) 0.0045(4) 0.0185(5) 0.0031(4) N4 0.0236(5) 0.0198(5) 0.0226(5) 0.0086(4) 0.0100(4) 0.0054(4) C1 0.0357(7) 0.0237(7) 0.0433(8) 0.0062(6) 0.0235(6) 0.0025(5) C2 0.0289(6) 0.0174(6) 0.0285(6) 0.0041(5) 0.0126(5) 0.0020(5) C3 0.0266(6) 0.0204(6) 0.0220(6) 0.0035(5) 0.0106(5) 0.0045(5) C4 0.0251(6) 0.0208(6) 0.0199(5) 0.0055(4) 0.0104(4) 0.0040(4) C5 0.0329(6) 0.0207(6) 0.0251(6) 0.0044(5) 0.0148(5) 0.0056(5) C6 0.0258(6) 0.0196(6) 0.0192(5) 0.0052(4) 0.0097(4) 0.0047(4) C7 0.0379(7) 0.0223(6) 0.0263(6) 0.0053(5) 0.0195(6) 0.0044(5) C8 0.0370(7) 0.0239(6) 0.0327(7) 0.0094(5) 0.0209(6) 0.0035(5) C9 0.0260(6) 0.0218(6) 0.0293(6) 0.0103(5) 0.0118(5) 0.0084(5) C10 0.0318(6) 0.0165(5) 0.0263(6) 0.0061(5) 0.0121(5) 0.0042(5) C11 0.0294(6) 0.0202(6) 0.0205(5) 0.0079(4) 0.0120(5) 0.0053(5) C12 0.0293(6) 0.0282(7) 0.0325(7) 0.0145(5) 0.0169(5) 0.0076(5) C13 0.0341(7) 0.0334(7) 0.0414(8) 0.0170(6) 0.0198(6) 0.0027(6) C14 0.0442(8) 0.0291(7) 0.0462(9) 0.0195(7) 0.0215(7) 0.0015(6) C15 0.0413(8) 0.0260(7) 0.0380(7) 0.0179(6) 0.0177(6) 0.0086(6) C16 0.0318(6) 0.0226(6) 0.0226(6) 0.0090(5) 0.0130(5) 0.0080(5) C17 0.0293(6) 0.0217(6) 0.0204(5) 0.0077(5) 0.0103(5) 0.0081(5) C18 0.0358(7) 0.0285(7) 0.0259(6) 0.0116(5) 0.0113(5) 0.0145(6) C19 0.0291(7) 0.0398(8) 0.0296(7) 0.0119(6) 0.0086(5) 0.0141(6) C20 0.0242(6) 0.0389(8) 0.0319(7) 0.0105(6) 0.0067(5) 0.0046(6) C21 0.0267(6) 0.0274(6) 0.0257(6) 0.0080(5) 0.0071(5) 0.0032(5) C22 0.0253(6) 0.0207(6) 0.0179(5) 0.0055(4) 0.0087(4) 0.0065(4) B1 0.0266(6) 0.0169(6) 0.0202(6) 0.0056(5) 0.0105(5) 0.0040(5) B2 0.0221(6) 0.0176(6) 0.0202(6) 0.0060(5) 0.0094(5) 0.0033(5) B3 0.0297(7) 0.0179(6) 0.0222(6) 0.0044(5) 0.0103(5) 0.0036(5) B4 0.0257(6) 0.0175(6) 0.0237(6) 0.0067(5) 0.0107(5) 0.0042(5) B5 0.0326(7) 0.0185(6) 0.0252(7) 0.0087(5) 0.0135(6) 0.0057(5) B6 0.0278(7) 0.0241(7) 0.0235(6) 0.0092(5) 0.0084(5) 0.0056(5) B7 0.0248(6) 0.0186(6) 0.0240(6) 0.0067(5) 0.0099(5) 0.0058(5) B8 0.0285(7) 0.0194(6) 0.0250(6) 0.0064(5) 0.0140(5) 0.0075(5) B9 0.0333(7) 0.0198(6) 0.0294(7) 0.0073(6) 0.0145(6) 0.0083(6) B10 0.0318(7) 0.0214(7) 0.0306(7) 0.0116(6) 0.0128(6) 0.0080(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl1 C23 H23A 109.5 . . ? Cl1 C23 H23B 109.5 . . ? Cl2 C23 Cl1 110.8(2) . . ? Cl2 C23 H23A 109.5 . . ? Cl2 C23 H23B 109.5 . . ? H23A C23 H23B 108.1 . . ? Cl1A C23A Cl2A 117.0(4) . . ? Cl1A C23A H23C 108.0 . . ? Cl1A C23A H23D 108.0 . . ? Cl2A C23A H23C 108.0 . . ? Cl2A C23A H23D 108.0 . . ? H23C C23A H23D 107.3 . . ? C6 N3 H3 114.0 . . ? C6 N3 B1 132.04(11) . . ? B1 N3 H3 114.0 . . ? C11 N4 C22 106.43(10) . . ? C11 N4 B2 125.79(10) . . ? C22 N4 B2 126.78(11) . . ? N1 C1 C2 178.72(17) . . ? C3 C2 C1 120.70(12) . . ? C3 C2 C8 119.38(12) . . ? C8 C2 C1 119.90(12) . . ? C2 C3 H3A 120.1 . . ? C2 C3 C4 119.87(11) . . ? C4 C3 H3A 120.1 . . ? C3 C4 C5 120.56(11) . . ? C3 C4 C6 121.57(12) . . ? C6 C4 C5 117.86(11) . . ? N2 C5 C4 175.30(14) . . ? N3 C6 C4 119.96(11) . . ? N3 C6 C7 123.03(11) . . ? C7 C6 C4 116.99(11) . . ? C6 C7 H7 119.3 . . ? C8 C7 C6 121.40(12) . . ? C8 C7 H7 119.3 . . ? C2 C8 H8 119.6 . . ? C7 C8 C2 120.75(13) . . ? C7 C8 H8 119.6 . . ? B6 C9 H9 117.2 . . ? B6 C9 B7 62.78(8) . . ? B6 C9 B8 115.86(9) . . ? B7 C9 H9 117.6 . . ? B7 C9 B8 63.37(8) . . ? B8 C9 H9 117.0 . . ? B9 C9 H9 117.3 . . ? B9 C9 B6 115.59(11) . . ? B9 C9 B7 115.00(10) . . ? B9 C9 B8 62.52(9) . . ? B10 C9 H9 117.3 . . ? B10 C9 B6 62.71(9) . . ? B10 C9 B7 114.82(10) . . ? B10 C9 B8 115.57(11) . . ? B10 C9 B9 63.49(9) . . ? B3 C10 H10 116.9 . . ? B3 C10 B5 115.94(10) . . ? B4 C10 H10 117.7 . . ? B4 C10 B3 63.27(8) . . ? B4 C10 B5 63.00(8) . . ? B5 C10 H10 117.4 . . ? B9 C10 H10 117.7 . . ? B9 C10 B3 62.49(9) . . ? B9 C10 B4 114.58(10) . . ? B9 C10 B5 114.99(11) . . ? B9 C10 B10 63.40(9) . . ? B10 C10 H10 117.4 . . ? B10 C10 B3 115.71(11) . . ? B10 C10 B4 114.75(10) . . ? B10 C10 B5 62.38(9) . . ? N4 C11 C16 109.90(11) . . ? C12 C11 N4 130.00(12) . . ? C12 C11 C16 120.10(12) . . ? C11 C12 H12 120.9 . . ? C13 C12 C11 118.24(13) . . ? C13 C12 H12 120.9 . . ? C12 C13 H13 119.3 . . ? C12 C13 C14 121.50(14) . . ? C14 C13 H13 119.3 . . ? C13 C14 H14 119.8 . . ? C15 C14 C13 120.45(14) . . ? C15 C14 H14 119.8 . . ? C14 C15 H15 120.5 . . ? C14 C15 C16 119.01(13) . . ? C16 C15 H15 120.5 . . ? C11 C16 C17 106.90(11) . . ? C15 C16 C11 120.64(13) . . ? C15 C16 C17 132.46(12) . . ? C18 C17 C16 132.43(13) . . ? C18 C17 C22 120.58(13) . . ? C22 C17 C16 106.99(11) . . ? C17 C18 H18 120.5 . . ? C19 C18 C17 118.94(13) . . ? C19 C18 H18 120.5 . . ? C18 C19 H19 119.9 . . ? C18 C19 C20 120.24(13) . . ? C20 C19 H19 119.9 . . ? C19 C20 H20 119.1 . . ? C21 C20 C19 121.88(14) . . ? C21 C20 H20 119.1 . . ? C20 C21 H21 120.9 . . ? C20 C21 C22 118.16(13) . . ? C22 C21 H21 120.9 . . ? N4 C22 C17 109.63(11) . . ? C21 C22 N4 130.22(12) . . ? C21 C22 C17 120.10(11) . . ? N3 B1 B2 125.70(10) . . ? N3 B1 B4 119.10(11) . . ? N3 B1 B5 116.18(10) . . ? N3 B1 B6 121.99(11) . . ? N3 B1 B7 128.85(11) . . ? B4 B1 B2 59.05(8) . . ? B4 B1 B5 59.93(8) . . ? B4 B1 B6 106.32(9) . . ? B5 B1 B2 107.31(9) . . ? B5 B1 B6 58.79(8) . . ? B6 B1 B2 107.51(9) . . ? B7 B1 B2 59.85(7) . . ? B7 B1 B4 106.02(9) . . ? B7 B1 B5 106.27(9) . . ? B7 B1 B6 59.61(8) . . ? N4 B2 B1 123.97(10) . . ? N4 B2 B3 122.31(10) . . ? N4 B2 B4 125.08(10) . . ? N4 B2 B7 122.74(10) . . ? N4 B2 B8 120.88(10) . . ? B3 B2 B1 106.47(9) . . ? B3 B2 B7 106.17(9) . . ? B4 B2 B1 58.54(8) . . ? B4 B2 B3 59.66(8) . . ? B4 B2 B7 104.10(9) . . ? B7 B2 B1 57.93(7) . . ? B8 B2 B1 106.33(9) . . ? B8 B2 B3 59.22(8) . . ? B8 B2 B4 105.97(9) . . ? B8 B2 B7 60.02(8) . . ? C10 B3 B2 105.16(9) . . ? C10 B3 H3B 124.9 . . ? C10 B3 B4 58.29(8) . . ? C10 B3 B8 104.12(10) . . ? C10 B3 B9 58.37(8) . . ? B2 B3 H3B 121.7 . . ? B4 B3 B2 60.00(8) . . ? B4 B3 H3B 122.3 . . ? B8 B3 B2 59.97(8) . . ? B8 B3 H3B 122.9 . . ? B8 B3 B4 106.82(10) . . ? B9 B3 B2 108.67(10) . . ? B9 B3 H3B 121.5 . . ? B9 B3 B4 107.13(10) . . ? B9 B3 B8 60.11(8) . . ? C10 B4 B1 105.45(10) . . ? C10 B4 B2 105.54(9) . . ? C10 B4 B3 58.44(8) . . ? C10 B4 H4 125.0 . . ? C10 B4 B5 58.71(8) . . ? B1 B4 B2 62.41(8) . . ? B1 B4 B3 110.07(10) . . ? B1 B4 H4 120.9 . . ? B2 B4 H4 120.8 . . ? B3 B4 B2 60.34(8) . . ? B3 B4 H4 121.1 . . ? B5 B4 B1 60.10(8) . . ? B5 B4 B2 110.12(10) . . ? B5 B4 B3 108.38(10) . . ? B5 B4 H4 121.1 . . ? C10 B5 B1 105.02(10) . . ? C10 B5 B4 58.28(8) . . ? C10 B5 H5 125.1 . . ? C10 B5 B6 104.54(10) . . ? C10 B5 B10 58.51(8) . . ? B1 B5 H5 121.5 . . ? B4 B5 B1 59.97(8) . . ? B4 B5 H5 121.9 . . ? B6 B5 B1 60.97(8) . . ? B6 B5 B4 108.06(10) . . ? B6 B5 H5 122.1 . . ? B6 B5 B10 60.14(9) . . ? B10 B5 B1 109.24(10) . . ? B10 B5 B4 107.67(10) . . ? B10 B5 H5 121.2 . . ? C9 B6 B1 104.58(10) . . ? C9 B6 B5 104.03(10) . . ? C9 B6 H6 125.1 . . ? C9 B6 B7 58.79(8) . . ? C9 B6 B10 58.38(8) . . ? B1 B6 H6 122.1 . . ? B5 B6 B1 60.25(8) . . ? B5 B6 H6 122.7 . . ? B5 B6 B7 107.36(10) . . ? B5 B6 B10 60.10(8) . . ? B7 B6 B1 59.53(8) . . ? B7 B6 H6 121.8 . . ? B10 B6 B1 108.64(10) . . ? B10 B6 H6 121.2 . . ? B10 B6 B7 107.96(10) . . ? C9 B7 B1 105.33(10) . . ? C9 B7 B2 104.70(10) . . ? C9 B7 B6 58.43(8) . . ? C9 B7 H7A 125.2 . . ? C9 B7 B8 58.50(8) . . ? B1 B7 B2 62.22(8) . . ? B1 B7 B6 60.86(8) . . ? B1 B7 H7A 120.9 . . ? B1 B7 B8 109.12(10) . . ? B2 B7 H7A 121.3 . . ? B6 B7 B2 110.35(10) . . ? B6 B7 H7A 120.7 . . ? B6 B7 B8 108.20(10) . . ? B8 B7 B2 59.24(8) . . ? B8 B7 H7A 121.8 . . ? C9 B8 B2 105.59(9) . . ? C9 B8 B3 103.99(10) . . ? C9 B8 B7 58.13(8) . . ? C9 B8 H8A 125.2 . . ? C9 B8 B9 58.13(8) . . ? B2 B8 B7 60.74(7) . . ? B2 B8 H8A 121.0 . . ? B3 B8 B2 60.81(8) . . ? B3 B8 B7 107.96(10) . . ? B3 B8 H8A 122.5 . . ? B7 B8 H8A 121.8 . . ? B9 B8 B2 109.01(10) . . ? B9 B8 B3 59.69(8) . . ? B9 B8 B7 107.07(10) . . ? B9 B8 H8A 121.8 . . ? C9 B9 B3 105.33(10) . . ? C9 B9 B8 59.35(8) . . ? C9 B9 H9A 125.6 . . ? C9 B9 B10 58.22(8) . . ? C10 B9 C9 100.47(10) . . ? C10 B9 B3 59.14(8) . . ? C10 B9 B8 104.78(10) . . ? C10 B9 H9A 125.8 . . ? C10 B9 B10 58.53(8) . . ? B3 B9 B8 60.21(8) . . ? B3 B9 H9A 121.4 . . ? B3 B9 B10 108.89(10) . . ? B8 B9 H9A 121.7 . . ? B8 B9 B10 108.60(10) . . ? B10 B9 H9A 121.0 . . ? C9 B10 C10 100.18(10) . . ? C9 B10 B5 104.18(10) . . ? C9 B10 B6 58.91(8) . . ? C9 B10 B9 58.28(9) . . ? C9 B10 H10A 126.0 . . ? C10 B10 B5 59.11(8) . . ? C10 B10 B6 104.71(10) . . ? C10 B10 B9 58.07(8) . . ? C10 B10 H10A 125.8 . . ? B5 B10 B6 59.76(8) . . ? B5 B10 B9 107.92(10) . . ? B5 B10 H10A 122.1 . . ? B6 B10 B9 108.16(10) . . ? B6 B10 H10A 121.9 . . ? B9 B10 H10A 121.4 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cl1 C23 1.782(4) . ? Cl2 C23 1.746(3) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? Cl1A C23A 1.712(7) . ? Cl2A C23A 1.735(6) . ? C23A H23C 0.9900 . ? C23A H23D 0.9900 . ? N1 C1 1.143(2) . ? N2 C5 1.1436(19) . ? N3 H3 0.8800 . ? N3 C6 1.3633(16) . ? N3 B1 1.4834(16) . ? N4 C11 1.4090(17) . ? N4 C22 1.4111(15) . ? N4 B2 1.4903(16) . ? C1 C2 1.4378(19) . ? C2 C3 1.3889(19) . ? C2 C8 1.4056(18) . ? C3 H3A 0.9500 . ? C3 C4 1.3906(17) . ? C4 C5 1.4349(18) . ? C4 C6 1.4224(16) . ? C6 C7 1.4074(18) . ? C7 H7 0.9500 . ? C7 C8 1.3751(19) . ? C8 H8 0.9500 . ? C9 H9 1.1200 . ? C9 B6 1.701(2) . ? C9 B7 1.7076(18) . ? C9 B8 1.7144(19) . ? C9 B9 1.692(2) . ? C9 B10 1.691(2) . ? C10 H10 1.1200 . ? C10 B3 1.704(2) . ? C10 B4 1.7011(18) . ? C10 B5 1.7090(19) . ? C10 B9 1.690(2) . ? C10 B10 1.698(2) . ? C11 C12 1.3985(18) . ? C11 C16 1.4093(17) . ? C12 H12 0.9500 . ? C12 C13 1.388(2) . ? C13 H13 0.9500 . ? C13 C14 1.400(2) . ? C14 H14 0.9500 . ? C14 C15 1.376(2) . ? C15 H15 0.9500 . ? C15 C16 1.3965(19) . ? C16 C17 1.4362(19) . ? C17 C18 1.4012(18) . ? C17 C22 1.4125(17) . ? C18 H18 0.9500 . ? C18 C19 1.378(2) . ? C19 H19 0.9500 . ? C19 C20 1.398(2) . ? C20 H20 0.9500 . ? C20 C21 1.3893(19) . ? C21 H21 0.9500 . ? C21 C22 1.3952(19) . ? B1 B2 1.8520(19) . ? B1 B4 1.783(2) . ? B1 B5 1.785(2) . ? B1 B6 1.798(2) . ? B1 B7 1.774(2) . ? B2 B3 1.7982(19) . ? B2 B4 1.792(2) . ? B2 B7 1.8103(19) . ? B2 B8 1.7832(19) . ? B3 H3B 1.1200 . ? B3 B4 1.786(2) . ? B3 B8 1.770(2) . ? B3 B9 1.760(2) . ? B4 H4 1.1200 . ? B4 B5 1.782(2) . ? B5 H5 1.1200 . ? B5 B6 1.758(2) . ? B5 B10 1.764(2) . ? B6 H6 1.1200 . ? B6 B7 1.775(2) . ? B6 B10 1.765(2) . ? B7 H7A 1.1200 . ? B7 B8 1.797(2) . ? B8 H8A 1.1200 . ? B8 B9 1.768(2) . ? B9 H9A 1.1200 . ? B9 B10 1.780(2) . ? B10 H10A 1.1200 . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N3 C6 C7 C8 176.59(13) . . . . ? N3 B1 B2 N4 8.08(19) . . . . ? N3 B1 B2 B3 -142.53(12) . . . . ? N3 B1 B2 B4 -105.51(14) . . . . ? N3 B1 B2 B7 118.41(14) . . . . ? N3 B1 B2 B8 155.47(12) . . . . ? N3 B1 B4 C10 -143.84(11) . . . . ? N3 B1 B4 B2 116.42(12) . . . . ? N3 B1 B4 B3 154.66(11) . . . . ? N3 B1 B4 B5 -105.14(12) . . . . ? N3 B1 B5 C10 148.36(11) . . . . ? N3 B1 B5 B4 109.97(12) . . . . ? N3 B1 B5 B6 -113.10(12) . . . . ? N3 B1 B5 B10 -150.26(11) . . . . ? N3 B1 B6 C9 -158.68(11) . . . . ? N3 B1 B6 B5 103.28(13) . . . . ? N3 B1 B6 B7 -119.41(13) . . . . ? N3 B1 B6 B10 140.27(12) . . . . ? N3 B1 B7 C9 147.69(12) . . . . ? N3 B1 B7 B2 -113.50(14) . . . . ? N3 B1 B7 B6 108.44(14) . . . . ? N3 B1 B7 B8 -150.89(12) . . . . ? N4 C11 C12 C13 -177.25(13) . . . . ? N4 C11 C16 C15 177.97(12) . . . . ? N4 C11 C16 C17 -2.54(14) . . . . ? N4 B2 B3 C10 -152.95(11) . . . . ? N4 B2 B3 B4 -114.69(13) . . . . ? N4 B2 B3 B8 109.28(13) . . . . ? N4 B2 B3 B9 145.87(11) . . . . ? N4 B2 B4 C10 148.64(11) . . . . ? N4 B2 B4 B1 -111.77(13) . . . . ? N4 B2 B4 B3 110.23(13) . . . . ? N4 B2 B4 B5 -149.54(11) . . . . ? N4 B2 B7 C9 -147.78(11) . . . . ? N4 B2 B7 B1 112.40(12) . . . . ? N4 B2 B7 B6 150.91(11) . . . . ? N4 B2 B7 B8 -109.48(13) . . . . ? N4 B2 B8 C9 150.80(11) . . . . ? N4 B2 B8 B3 -111.63(13) . . . . ? N4 B2 B8 B7 112.49(13) . . . . ? N4 B2 B8 B9 -148.13(11) . . . . ? C1 C2 C3 C4 178.27(13) . . . . ? C1 C2 C8 C7 -178.27(14) . . . . ? C2 C3 C4 C5 -179.94(12) . . . . ? C2 C3 C4 C6 -0.73(19) . . . . ? C3 C2 C8 C7 0.6(2) . . . . ? C3 C4 C6 N3 -176.63(12) . . . . ? C3 C4 C6 C7 1.98(19) . . . . ? C4 C6 C7 C8 -2.0(2) . . . . ? C5 C4 C6 N3 2.60(18) . . . . ? C5 C4 C6 C7 -178.79(12) . . . . ? C6 N3 B1 B2 -61.1(2) . . . . ? C6 N3 B1 B4 -132.16(14) . . . . ? C6 N3 B1 B5 159.27(13) . . . . ? C6 N3 B1 B6 91.22(17) . . . . ? C6 N3 B1 B7 16.4(2) . . . . ? C6 C7 C8 C2 0.7(2) . . . . ? C8 C2 C3 C4 -0.6(2) . . . . ? C9 B6 B7 B1 134.25(10) . . . . ? C9 B6 B7 B2 95.15(10) . . . . ? C9 B6 B7 B8 32.04(9) . . . . ? C9 B6 B10 C10 -93.16(11) . . . . ? C9 B6 B10 B5 -133.04(10) . . . . ? C9 B6 B10 B9 -32.46(10) . . . . ? C9 B7 B8 B2 135.33(10) . . . . ? C9 B7 B8 B3 95.61(11) . . . . ? C9 B7 B8 B9 32.71(9) . . . . ? C9 B8 B9 C10 93.57(11) . . . . ? C9 B8 B9 B3 133.90(10) . . . . ? C9 B8 B9 B10 32.31(10) . . . . ? C9 B9 B10 C10 129.04(10) . . . . ? C9 B9 B10 B5 95.90(11) . . . . ? C9 B9 B10 B6 32.70(9) . . . . ? C10 B3 B4 B1 96.23(11) . . . . ? C10 B3 B4 B2 135.37(10) . . . . ? C10 B3 B4 B5 32.19(10) . . . . ? C10 B3 B8 C9 0.69(11) . . . . ? C10 B3 B8 B2 -99.56(10) . . . . ? C10 B3 B8 B7 -59.88(11) . . . . ? C10 B3 B8 B9 39.79(9) . . . . ? C10 B3 B9 C9 -93.20(11) . . . . ? C10 B3 B9 B8 -133.20(10) . . . . ? C10 B3 B9 B10 -32.10(10) . . . . ? C10 B4 B5 B1 135.16(10) . . . . ? C10 B4 B5 B6 96.25(11) . . . . ? C10 B4 B5 B10 32.72(10) . . . . ? C10 B5 B6 C9 0.36(12) . . . . ? C10 B5 B6 B1 99.33(10) . . . . ? C10 B5 B6 B7 61.58(12) . . . . ? C10 B5 B6 B10 -39.54(9) . . . . ? C10 B5 B10 C9 93.51(11) . . . . ? C10 B5 B10 B6 133.72(11) . . . . ? C10 B5 B10 B9 32.73(10) . . . . ? C10 B9 B10 C9 -129.04(10) . . . . ? C10 B9 B10 B5 -33.14(10) . . . . ? C10 B9 B10 B6 -96.34(11) . . . . ? C11 N4 C22 C17 -3.75(13) . . . . ? C11 N4 C22 C21 173.48(13) . . . . ? C11 N4 B2 B1 89.60(15) . . . . ? C11 N4 B2 B3 -124.24(13) . . . . ? C11 N4 B2 B4 162.39(11) . . . . ? C11 N4 B2 B7 18.74(17) . . . . ? C11 N4 B2 B8 -53.34(17) . . . . ? C11 C12 C13 C14 -1.6(2) . . . . ? C11 C16 C17 C18 -178.70(13) . . . . ? C11 C16 C17 C22 0.18(14) . . . . ? C12 C11 C16 C15 -2.08(19) . . . . ? C12 C11 C16 C17 177.42(11) . . . . ? C12 C13 C14 C15 -0.4(2) . . . . ? C13 C14 C15 C16 1.2(2) . . . . ? C14 C15 C16 C11 0.1(2) . . . . ? C14 C15 C16 C17 -179.29(14) . . . . ? C15 C16 C17 C18 0.7(3) . . . . ? C15 C16 C17 C22 179.59(14) . . . . ? C16 C11 C12 C13 2.8(2) . . . . ? C16 C17 C18 C19 177.30(13) . . . . ? C16 C17 C22 N4 2.23(13) . . . . ? C16 C17 C22 C21 -175.32(11) . . . . ? C17 C18 C19 C20 -1.1(2) . . . . ? C18 C17 C22 N4 -178.73(11) . . . . ? C18 C17 C22 C21 3.72(18) . . . . ? C18 C19 C20 C21 1.4(2) . . . . ? C19 C20 C21 C22 0.9(2) . . . . ? C20 C21 C22 N4 179.67(13) . . . . ? C20 C21 C22 C17 -3.35(19) . . . . ? C22 N4 C11 C12 -176.07(13) . . . . ? C22 N4 C11 C16 3.87(13) . . . . ? C22 N4 B2 B1 -77.38(16) . . . . ? C22 N4 B2 B3 68.78(16) . . . . ? C22 N4 B2 B4 -4.58(18) . . . . ? C22 N4 B2 B7 -148.24(11) . . . . ? C22 N4 B2 B8 139.68(12) . . . . ? C22 C17 C18 C19 -1.46(19) . . . . ? B1 N3 C6 C4 -170.82(13) . . . . ? B1 N3 C6 C7 10.7(2) . . . . ? B1 B2 B3 C10 -1.74(12) . . . . ? B1 B2 B3 B4 36.52(9) . . . . ? B1 B2 B3 B8 -99.51(10) . . . . ? B1 B2 B3 B9 -62.92(12) . . . . ? B1 B2 B4 C10 -99.60(10) . . . . ? B1 B2 B4 B3 -138.01(10) . . . . ? B1 B2 B4 B5 -37.77(9) . . . . ? B1 B2 B7 C9 99.82(10) . . . . ? B1 B2 B7 B6 38.51(9) . . . . ? B1 B2 B7 B8 138.12(10) . . . . ? B1 B2 B8 C9 2.18(12) . . . . ? B1 B2 B8 B3 99.75(10) . . . . ? B1 B2 B8 B7 -36.12(9) . . . . ? B1 B2 B8 B9 63.26(12) . . . . ? B1 B4 B5 C10 -135.16(10) . . . . ? B1 B4 B5 B6 -38.91(9) . . . . ? B1 B4 B5 B10 -102.44(11) . . . . ? B1 B5 B6 C9 -98.97(10) . . . . ? B1 B5 B6 B7 -37.75(9) . . . . ? B1 B5 B6 B10 -138.88(10) . . . . ? B1 B5 B10 C9 -2.69(13) . . . . ? B1 B5 B10 C10 -96.20(11) . . . . ? B1 B5 B10 B6 37.52(10) . . . . ? B1 B5 B10 B9 -63.47(13) . . . . ? B1 B6 B7 C9 -134.25(10) . . . . ? B1 B6 B7 B2 -39.10(9) . . . . ? B1 B6 B7 B8 -102.21(10) . . . . ? B1 B6 B10 C9 95.98(11) . . . . ? B1 B6 B10 C10 2.83(13) . . . . ? B1 B6 B10 B5 -37.05(10) . . . . ? B1 B6 B10 B9 63.53(13) . . . . ? B1 B7 B8 C9 -96.64(11) . . . . ? B1 B7 B8 B2 38.69(9) . . . . ? B1 B7 B8 B3 -1.02(13) . . . . ? B1 B7 B8 B9 -63.93(12) . . . . ? B2 N4 C11 C12 14.8(2) . . . . ? B2 N4 C11 C16 -165.28(11) . . . . ? B2 N4 C22 C17 165.27(11) . . . . ? B2 N4 C22 C21 -17.5(2) . . . . ? B2 B1 B4 C10 99.74(10) . . . . ? B2 B1 B4 B3 38.24(9) . . . . ? B2 B1 B4 B5 138.44(10) . . . . ? B2 B1 B5 C10 1.81(12) . . . . ? B2 B1 B5 B4 -36.58(9) . . . . ? B2 B1 B5 B6 100.34(10) . . . . ? B2 B1 B5 B10 63.18(12) . . . . ? B2 B1 B6 C9 -1.97(13) . . . . ? B2 B1 B6 B5 -100.01(10) . . . . ? B2 B1 B6 B7 37.30(9) . . . . ? B2 B1 B6 B10 -63.01(12) . . . . ? B2 B1 B7 C9 -98.81(10) . . . . ? B2 B1 B7 B6 -138.06(10) . . . . ? B2 B1 B7 B8 -37.39(9) . . . . ? B2 B3 B4 C10 -135.37(10) . . . . ? B2 B3 B4 B1 -39.14(9) . . . . ? B2 B3 B4 B5 -103.18(11) . . . . ? B2 B3 B8 C9 100.25(10) . . . . ? B2 B3 B8 B7 39.68(9) . . . . ? B2 B3 B8 B9 139.35(10) . . . . ? B2 B3 B9 C9 3.47(13) . . . . ? B2 B3 B9 C10 96.67(10) . . . . ? B2 B3 B9 B8 -36.53(9) . . . . ? B2 B3 B9 B10 64.57(13) . . . . ? B2 B4 B5 C10 -96.39(10) . . . . ? B2 B4 B5 B1 38.77(9) . . . . ? B2 B4 B5 B6 -0.14(13) . . . . ? B2 B4 B5 B10 -63.66(12) . . . . ? B2 B7 B8 C9 -135.33(10) . . . . ? B2 B7 B8 B3 -39.71(9) . . . . ? B2 B7 B8 B9 -102.62(11) . . . . ? B2 B8 B9 C9 -96.92(10) . . . . ? B2 B8 B9 C10 -3.36(13) . . . . ? B2 B8 B9 B3 36.97(10) . . . . ? B2 B8 B9 B10 -64.61(13) . . . . ? B3 C10 B4 B1 -104.36(11) . . . . ? B3 C10 B4 B2 -39.32(9) . . . . ? B3 C10 B4 B5 -143.72(11) . . . . ? B3 C10 B5 B1 -3.22(14) . . . . ? B3 C10 B5 B4 35.99(11) . . . . ? B3 C10 B5 B6 -66.50(13) . . . . ? B3 C10 B5 B10 -106.85(12) . . . . ? B3 C10 B9 C9 101.70(10) . . . . ? B3 C10 B9 B8 40.86(9) . . . . ? B3 C10 B9 B10 143.88(10) . . . . ? B3 C10 B10 C9 6.70(13) . . . . ? B3 C10 B10 B5 107.21(11) . . . . ? B3 C10 B10 B6 67.01(13) . . . . ? B3 C10 B10 B9 -35.47(10) . . . . ? B3 B2 B4 C10 38.41(9) . . . . ? B3 B2 B4 B1 138.01(10) . . . . ? B3 B2 B4 B5 100.24(10) . . . . ? B3 B2 B7 C9 0.23(12) . . . . ? B3 B2 B7 B1 -99.60(10) . . . . ? B3 B2 B7 B6 -61.09(12) . . . . ? B3 B2 B7 B8 38.52(9) . . . . ? B3 B2 B8 C9 -97.57(11) . . . . ? B3 B2 B8 B7 -135.87(10) . . . . ? B3 B2 B8 B9 -36.49(10) . . . . ? B3 B4 B5 C10 -32.09(10) . . . . ? B3 B4 B5 B1 103.07(11) . . . . ? B3 B4 B5 B6 64.16(12) . . . . ? B3 B4 B5 B10 0.64(14) . . . . ? B3 B8 B9 C9 -133.90(10) . . . . ? B3 B8 B9 C10 -40.33(9) . . . . ? B3 B8 B9 B10 -101.59(11) . . . . ? B3 B9 B10 C9 -96.71(11) . . . . ? B3 B9 B10 C10 32.33(10) . . . . ? B3 B9 B10 B5 -0.81(15) . . . . ? B3 B9 B10 B6 -64.00(14) . . . . ? B4 C10 B3 B2 39.08(9) . . . . ? B4 C10 B3 B8 101.27(10) . . . . ? B4 C10 B3 B9 141.94(11) . . . . ? B4 C10 B5 B1 -39.20(9) . . . . ? B4 C10 B5 B6 -102.49(11) . . . . ? B4 C10 B5 B10 -142.84(11) . . . . ? B4 C10 B9 C9 64.43(13) . . . . ? B4 C10 B9 B3 -37.27(10) . . . . ? B4 C10 B9 B8 3.60(14) . . . . ? B4 C10 B9 B10 106.61(12) . . . . ? B4 C10 B10 C9 -64.17(13) . . . . ? B4 C10 B10 B5 36.35(10) . . . . ? B4 C10 B10 B6 -3.86(14) . . . . ? B4 C10 B10 B9 -106.34(12) . . . . ? B4 B1 B2 N4 113.59(13) . . . . ? B4 B1 B2 B3 -37.02(9) . . . . ? B4 B1 B2 B7 -136.08(10) . . . . ? B4 B1 B2 B8 -99.02(10) . . . . ? B4 B1 B5 C10 38.39(9) . . . . ? B4 B1 B5 B6 136.93(10) . . . . ? B4 B1 B5 B10 99.76(11) . . . . ? B4 B1 B6 C9 60.03(12) . . . . ? B4 B1 B6 B5 -38.01(9) . . . . ? B4 B1 B6 B7 99.30(10) . . . . ? B4 B1 B6 B10 -1.02(13) . . . . ? B4 B1 B7 C9 -60.57(11) . . . . ? B4 B1 B7 B2 38.24(9) . . . . ? B4 B1 B7 B6 -99.82(10) . . . . ? B4 B1 B7 B8 0.85(12) . . . . ? B4 B2 B3 C10 -38.26(9) . . . . ? B4 B2 B3 B8 -136.03(10) . . . . ? B4 B2 B3 B9 -99.44(11) . . . . ? B4 B2 B7 C9 62.23(11) . . . . ? B4 B2 B7 B1 -37.60(8) . . . . ? B4 B2 B7 B6 0.91(12) . . . . ? B4 B2 B7 B8 100.52(10) . . . . ? B4 B2 B8 C9 -59.02(12) . . . . ? B4 B2 B8 B3 38.55(9) . . . . ? B4 B2 B8 B7 -97.32(10) . . . . ? B4 B2 B8 B9 2.06(13) . . . . ? B4 B3 B8 C9 61.34(11) . . . . ? B4 B3 B8 B2 -38.91(9) . . . . ? B4 B3 B8 B7 0.77(13) . . . . ? B4 B3 B8 B9 100.44(11) . . . . ? B4 B3 B9 C9 -59.91(13) . . . . ? B4 B3 B9 C10 33.29(9) . . . . ? B4 B3 B9 B8 -99.91(11) . . . . ? B4 B3 B9 B10 1.19(14) . . . . ? B4 B5 B6 C9 -60.52(12) . . . . ? B4 B5 B6 B1 38.46(9) . . . . ? B4 B5 B6 B7 0.70(13) . . . . ? B4 B5 B6 B10 -100.42(11) . . . . ? B4 B5 B10 C9 60.88(13) . . . . ? B4 B5 B10 C10 -32.63(10) . . . . ? B4 B5 B10 B6 101.09(11) . . . . ? B4 B5 B10 B9 0.10(14) . . . . ? B5 C10 B3 B2 3.19(14) . . . . ? B5 C10 B3 B4 -35.89(10) . . . . ? B5 C10 B3 B8 65.38(12) . . . . ? B5 C10 B3 B9 106.04(12) . . . . ? B5 C10 B4 B1 39.36(9) . . . . ? B5 C10 B4 B2 104.41(10) . . . . ? B5 C10 B4 B3 143.72(11) . . . . ? B5 C10 B9 C9 -5.84(13) . . . . ? B5 C10 B9 B3 -107.54(11) . . . . ? B5 C10 B9 B8 -66.68(13) . . . . ? B5 C10 B9 B10 36.34(10) . . . . ? B5 C10 B10 C9 -100.52(10) . . . . ? B5 C10 B10 B6 -40.20(10) . . . . ? B5 C10 B10 B9 -142.68(11) . . . . ? B5 B1 B2 N4 150.56(11) . . . . ? B5 B1 B2 B3 -0.05(12) . . . . ? B5 B1 B2 B4 36.97(9) . . . . ? B5 B1 B2 B7 -99.11(10) . . . . ? B5 B1 B2 B8 -62.05(12) . . . . ? B5 B1 B4 C10 -38.70(9) . . . . ? B5 B1 B4 B2 -138.44(10) . . . . ? B5 B1 B4 B3 -100.20(11) . . . . ? B5 B1 B6 C9 98.04(11) . . . . ? B5 B1 B6 B7 137.31(10) . . . . ? B5 B1 B6 B10 36.99(10) . . . . ? B5 B1 B7 C9 2.09(12) . . . . ? B5 B1 B7 B2 100.90(10) . . . . ? B5 B1 B7 B6 -37.16(9) . . . . ? B5 B1 B7 B8 63.51(12) . . . . ? B5 B6 B7 C9 -96.18(11) . . . . ? B5 B6 B7 B1 38.08(9) . . . . ? B5 B6 B7 B2 -1.02(13) . . . . ? B5 B6 B7 B8 -64.13(12) . . . . ? B5 B6 B10 C9 133.04(10) . . . . ? B5 B6 B10 C10 39.88(10) . . . . ? B5 B6 B10 B9 100.58(11) . . . . ? B6 C9 B7 B1 -40.44(9) . . . . ? B6 C9 B7 B2 -105.11(10) . . . . ? B6 C9 B7 B8 -143.77(11) . . . . ? B6 C9 B8 B2 -3.81(14) . . . . ? B6 C9 B8 B3 -66.92(13) . . . . ? B6 C9 B8 B7 35.74(11) . . . . ? B6 C9 B8 B9 -106.79(12) . . . . ? B6 C9 B9 C10 6.15(13) . . . . ? B6 C9 B9 B3 66.80(13) . . . . ? B6 C9 B9 B8 107.22(11) . . . . ? B6 C9 B9 B10 -36.20(10) . . . . ? B6 C9 B10 C10 101.12(10) . . . . ? B6 C9 B10 B5 40.64(10) . . . . ? B6 C9 B10 B9 143.17(10) . . . . ? B6 B1 B2 N4 -147.53(12) . . . . ? B6 B1 B2 B3 61.86(12) . . . . ? B6 B1 B2 B4 98.88(10) . . . . ? B6 B1 B2 B7 -37.20(9) . . . . ? B6 B1 B2 B8 -0.14(13) . . . . ? B6 B1 B4 C10 -1.21(12) . . . . ? B6 B1 B4 B2 -100.95(10) . . . . ? B6 B1 B4 B3 -62.71(12) . . . . ? B6 B1 B4 B5 37.49(9) . . . . ? B6 B1 B5 C10 -98.53(11) . . . . ? B6 B1 B5 B4 -136.93(10) . . . . ? B6 B1 B5 B10 -37.16(10) . . . . ? B6 B1 B7 C9 39.25(9) . . . . ? B6 B1 B7 B2 138.06(10) . . . . ? B6 B1 B7 B8 100.67(10) . . . . ? B6 B5 B10 C9 -40.21(10) . . . . ? B6 B5 B10 C10 -133.72(11) . . . . ? B6 B5 B10 B9 -100.99(11) . . . . ? B6 B7 B8 C9 -32.01(9) . . . . ? B6 B7 B8 B2 103.32(11) . . . . ? B6 B7 B8 B3 63.60(12) . . . . ? B6 B7 B8 B9 0.70(13) . . . . ? B7 C9 B6 B1 39.63(9) . . . . ? B7 C9 B6 B5 102.02(10) . . . . ? B7 C9 B6 B10 142.79(11) . . . . ? B7 C9 B8 B2 -39.55(9) . . . . ? B7 C9 B8 B3 -102.66(10) . . . . ? B7 C9 B8 B9 -142.53(10) . . . . ? B7 C9 B9 C10 -64.20(13) . . . . ? B7 C9 B9 B3 -3.55(14) . . . . ? B7 C9 B9 B8 36.87(10) . . . . ? B7 C9 B9 B10 -106.56(12) . . . . ? B7 C9 B10 C10 64.79(13) . . . . ? B7 C9 B10 B5 4.31(14) . . . . ? B7 C9 B10 B6 -36.33(10) . . . . ? B7 C9 B10 B9 106.84(11) . . . . ? B7 B1 B2 N4 -110.33(13) . . . . ? B7 B1 B2 B3 99.06(10) . . . . ? B7 B1 B2 B4 136.08(10) . . . . ? B7 B1 B2 B8 37.06(9) . . . . ? B7 B1 B4 C10 61.13(12) . . . . ? B7 B1 B4 B2 -38.61(9) . . . . ? B7 B1 B4 B3 -0.38(13) . . . . ? B7 B1 B4 B5 99.82(10) . . . . ? B7 B1 B5 C10 -61.00(12) . . . . ? B7 B1 B5 B4 -99.39(10) . . . . ? B7 B1 B5 B6 37.54(9) . . . . ? B7 B1 B5 B10 0.38(13) . . . . ? B7 B1 B6 C9 -39.27(9) . . . . ? B7 B1 B6 B5 -137.31(10) . . . . ? B7 B1 B6 B10 -100.32(11) . . . . ? B7 B2 B3 C10 58.87(12) . . . . ? B7 B2 B3 B4 97.13(10) . . . . ? B7 B2 B3 B8 -38.90(9) . . . . ? B7 B2 B3 B9 -2.31(13) . . . . ? B7 B2 B4 C10 -62.29(11) . . . . ? B7 B2 B4 B1 37.31(8) . . . . ? B7 B2 B4 B3 -100.70(10) . . . . ? B7 B2 B4 B5 -0.47(12) . . . . ? B7 B2 B8 C9 38.30(9) . . . . ? B7 B2 B8 B3 135.87(10) . . . . ? B7 B2 B8 B9 99.38(11) . . . . ? B7 B6 B10 C9 32.93(9) . . . . ? B7 B6 B10 C10 -60.22(13) . . . . ? B7 B6 B10 B5 -100.10(11) . . . . ? B7 B6 B10 B9 0.48(14) . . . . ? B7 B8 B9 C9 -32.71(9) . . . . ? B7 B8 B9 C10 60.86(12) . . . . ? B7 B8 B9 B3 101.19(10) . . . . ? B7 B8 B9 B10 -0.40(13) . . . . ? B8 C9 B6 B1 3.67(14) . . . . ? B8 C9 B6 B5 66.05(13) . . . . ? B8 C9 B6 B7 -35.96(11) . . . . ? B8 C9 B6 B10 106.83(12) . . . . ? B8 C9 B7 B1 103.33(10) . . . . ? B8 C9 B7 B2 38.65(9) . . . . ? B8 C9 B7 B6 143.77(11) . . . . ? B8 C9 B9 C10 -101.07(10) . . . . ? B8 C9 B9 B3 -40.42(9) . . . . ? B8 C9 B9 B10 -143.43(10) . . . . ? B8 C9 B10 C10 -6.17(13) . . . . ? B8 C9 B10 B5 -66.66(13) . . . . ? B8 C9 B10 B6 -107.30(11) . . . . ? B8 C9 B10 B9 35.87(10) . . . . ? B8 B2 B3 C10 97.77(11) . . . . ? B8 B2 B3 B4 136.03(10) . . . . ? B8 B2 B3 B9 36.59(10) . . . . ? B8 B2 B4 C10 0.07(12) . . . . ? B8 B2 B4 B1 99.66(10) . . . . ? B8 B2 B4 B3 -38.35(9) . . . . ? B8 B2 B4 B5 61.89(12) . . . . ? B8 B2 B7 C9 -38.30(9) . . . . ? B8 B2 B7 B1 -138.12(10) . . . . ? B8 B2 B7 B6 -99.61(11) . . . . ? B8 B3 B4 C10 -96.47(11) . . . . ? B8 B3 B4 B1 -0.25(13) . . . . ? B8 B3 B4 B2 38.90(9) . . . . ? B8 B3 B4 B5 -64.28(12) . . . . ? B8 B3 B9 C9 40.00(9) . . . . ? B8 B3 B9 C10 133.20(10) . . . . ? B8 B3 B9 B10 101.10(11) . . . . ? B8 B9 B10 C9 -32.74(9) . . . . ? B8 B9 B10 C10 96.29(11) . . . . ? B8 B9 B10 B5 63.15(13) . . . . ? B8 B9 B10 B6 -0.04(14) . . . . ? B9 C9 B6 B1 -66.66(13) . . . . ? B9 C9 B6 B5 -4.28(14) . . . . ? B9 C9 B6 B7 -106.30(11) . . . . ? B9 C9 B6 B10 36.50(10) . . . . ? B9 C9 B7 B1 66.78(13) . . . . ? B9 C9 B7 B2 2.11(14) . . . . ? B9 C9 B7 B6 107.22(12) . . . . ? B9 C9 B7 B8 -36.54(11) . . . . ? B9 C9 B8 B2 102.98(11) . . . . ? B9 C9 B8 B3 39.87(9) . . . . ? B9 C9 B8 B7 142.53(10) . . . . ? B9 C9 B10 C10 -42.05(9) . . . . ? B9 C9 B10 B5 -102.53(11) . . . . ? B9 C9 B10 B6 -143.17(10) . . . . ? B9 C10 B3 B2 -102.86(11) . . . . ? B9 C10 B3 B4 -141.94(11) . . . . ? B9 C10 B3 B8 -40.67(9) . . . . ? B9 C10 B4 B1 -67.40(13) . . . . ? B9 C10 B4 B2 -2.35(14) . . . . ? B9 C10 B4 B3 36.96(11) . . . . ? B9 C10 B4 B5 -106.76(12) . . . . ? B9 C10 B5 B1 66.91(13) . . . . ? B9 C10 B5 B4 106.11(11) . . . . ? B9 C10 B5 B6 3.62(14) . . . . ? B9 C10 B5 B10 -36.73(11) . . . . ? B9 C10 B10 C9 42.17(9) . . . . ? B9 C10 B10 B5 142.68(11) . . . . ? B9 C10 B10 B6 102.48(11) . . . . ? B9 B3 B4 C10 -33.32(10) . . . . ? B9 B3 B4 B1 62.91(12) . . . . ? B9 B3 B4 B2 102.05(11) . . . . ? B9 B3 B4 B5 -1.13(13) . . . . ? B9 B3 B8 C9 -39.10(9) . . . . ? B9 B3 B8 B2 -139.35(10) . . . . ? B9 B3 B8 B7 -99.67(11) . . . . ? B10 C9 B6 B1 -103.16(11) . . . . ? B10 C9 B6 B5 -40.78(9) . . . . ? B10 C9 B6 B7 -142.79(11) . . . . ? B10 C9 B7 B1 -4.14(14) . . . . ? B10 C9 B7 B2 -68.81(13) . . . . ? B10 C9 B7 B6 36.30(11) . . . . ? B10 C9 B7 B8 -107.46(12) . . . . ? B10 C9 B8 B2 66.75(13) . . . . ? B10 C9 B8 B3 3.64(13) . . . . ? B10 C9 B8 B7 106.30(11) . . . . ? B10 C9 B8 B9 -36.24(10) . . . . ? B10 C9 B9 C10 42.35(9) . . . . ? B10 C9 B9 B3 103.00(11) . . . . ? B10 C9 B9 B8 143.43(10) . . . . ? B10 C10 B3 B2 -67.06(12) . . . . ? B10 C10 B3 B4 -106.13(11) . . . . ? B10 C10 B3 B8 -4.86(13) . . . . ? B10 C10 B3 B9 35.80(10) . . . . ? B10 C10 B4 B1 3.25(14) . . . . ? B10 C10 B4 B2 68.30(13) . . . . ? B10 C10 B4 B3 107.61(12) . . . . ? B10 C10 B4 B5 -36.11(11) . . . . ? B10 C10 B5 B1 103.64(11) . . . . ? B10 C10 B5 B4 142.84(11) . . . . ? B10 C10 B5 B6 40.35(10) . . . . ? B10 C10 B9 C9 -42.18(9) . . . . ? B10 C10 B9 B3 -143.88(10) . . . . ? B10 C10 B9 B8 -103.02(11) . . . . ? B10 B5 B6 C9 39.91(9) . . . . ? B10 B5 B6 B1 138.88(10) . . . . ? B10 B5 B6 B7 101.12(11) . . . . ? B10 B6 B7 C9 -32.77(10) . . . . ? B10 B6 B7 B1 101.48(11) . . . . ? B10 B6 B7 B2 62.38(12) . . . . ? B10 B6 B7 B8 -0.73(13) . . . . ?