#------------------------------------------------------------------------------
#$Date: 2025-07-06 20:01:25 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300963 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/87/7718738.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_7718738
loop_
_publ_author_name
'Xue, Jin-Bian'
'Wang, Jia-Ni'
'Chen, Ke-Cheng'
'Cheng, Qian'
'Zhang, Jia-Ying'
'Xiao, Xu-Qiong'
_publ_section_title
;
 A comparative study on nido- and closo-carborane supported
 zinc-salen catalysts for the ROCOP of epoxides and anhydrides.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8400
_journal_page_last               8404
_journal_paper_doi               10.1039/d5dt00946d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C24 H36 B9 Cl N2 O2 Zn, C H Cl3, 2(C6 H16 N)'
_chemical_formula_sum            'C37 H69 B9 Cl4 N4 O2 Zn'
_chemical_formula_weight         906.42
_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   mixed
_atom_sites_solution_primary     dual
_audit_update_record
;
2025-04-17 deposited with the CCDC.	2025-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                103.925(12)
_cell_angle_beta                 99.199(12)
_cell_angle_gamma                97.975(12)
_cell_formula_units_Z            2
_cell_length_a                   10.390(6)
_cell_length_b                   12.226(7)
_cell_length_c                   22.240(13)
_cell_measurement_reflns_used    3782
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.581
_cell_measurement_theta_min      2.225
_cell_volume                     2660(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.1264
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34030
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.505
_diffrn_reflns_theta_min         1.746
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1267 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.7896.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         14512
_refine_ls_number_restraints     524
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.0642
_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/[σ²(Fo²)+(0.0673P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7136
_reflns_number_total             14512
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00946d2.cif
_cod_data_source_block           complex3b
_cod_depositor_comments
'Adding full bibliography for 7718736--7718738.cif.'
_cod_database_code               7718738
_shelx_shelxl_version_number     2018/3
_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   0.921
_shelx_estimated_absorpt_t_min   0.903
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-H3B
 1 with sigma of 0.02
 B8-H8A
 1.2 with sigma of 0.02
 B9-H8A
 1.2 with sigma of 0.02
 N4-H4A
 1 with sigma of 0.02
3. Rigid bond restraints
 C25, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C25 \\sim C26: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Ternary CH refined with riding coordinates:
 C37(H37)
6.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B), C31(H31A,H31B), C33(H33A,
 H33B), C35(H35A,H35B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C14(H14), C16(H16), C17(H17), C18(H18)
6.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C),
 C36(H36A,H36B,H36C)
6.e Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3A), B4(H4), B5(H5A), B6(H6A)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Zn1 Zn 0.78386(3) 0.38550(3) 0.20965(2) 0.04031(12) Uani 1 1 d . . . . .
Cl1 Cl 0.92334(9) 0.26090(8) 0.23492(4) 0.0638(3) Uani 1 1 d . . . . .
O1 O 0.6394(2) 0.37955(17) 0.26079(8) 0.0415(5) Uani 1 1 d . . . . .
O2 O 0.8806(2) 0.53661(19) 0.26073(9) 0.0527(6) Uani 1 1 d . . . . .
N1 N 0.6363(2) 0.2630(2) 0.13839(10) 0.0389(6) Uani 1 1 d . . . . .
N2 N 0.8157(2) 0.4357(2) 0.12820(10) 0.0390(6) Uani 1 1 d . . . . .
C1 C 0.6394(3) 0.2603(2) 0.07319(12) 0.0376(7) Uani 1 1 d . . . . .
C2 C 0.7427(3) 0.3637(2) 0.06746(12) 0.0383(7) Uani 1 1 d . . . . .
C3 C 0.9047(3) 0.5211(3) 0.12972(13) 0.0422(7) Uani 1 1 d . . . . .
H3 H 0.918874 0.530207 0.090823 0.051 Uiso 1 1 calc R U . . .
C4 C 0.9843(3) 0.6039(3) 0.18458(13) 0.0430(7) Uani 1 1 d . . . . .
C5 C 1.0848(3) 0.6818(3) 0.17324(15) 0.0472(8) Uani 1 1 d . . . . .
H5 H 1.094876 0.676768 0.131905 0.057 Uiso 1 1 calc R U . . .
C6 C 1.1673(3) 0.7641(3) 0.22140(16) 0.0546(9) Uani 1 1 d . . . . .
H6 H 1.234672 0.813795 0.213353 0.065 Uiso 1 1 calc R U . . .
C7 C 1.1494(4) 0.7732(3) 0.28382(16) 0.0577(9) Uani 1 1 d . . . . .
H7 H 1.204961 0.830912 0.316449 0.069 Uiso 1 1 calc R U . . .
C8 C 1.0526(3) 0.6999(3) 0.29881(14) 0.0497(8) Uani 1 1 d . . . . .
C9 C 0.9692(3) 0.6100(3) 0.24837(14) 0.0436(7) Uani 1 1 d . . . . .
C10 C 1.0371(4) 0.7137(3) 0.36762(15) 0.0647(10) Uani 1 1 d . . . . .
C11 C 1.1286(5) 0.8212(4) 0.41285(18) 0.1044(17) Uani 1 1 d . . . . .
H11A H 1.219282 0.816208 0.410949 0.157 Uiso 1 1 calc R U . . .
H11B H 1.115827 0.826864 0.455227 0.157 Uiso 1 1 calc R U . . .
H11C H 1.107781 0.887962 0.400683 0.157 Uiso 1 1 calc R U . . .
C12 C 1.0735(4) 0.6101(4) 0.38900(17) 0.0824(12) Uani 1 1 d . . . . .
H12A H 1.021743 0.540931 0.359922 0.124 Uiso 1 1 calc R U . . .
H12B H 1.055549 0.614958 0.430491 0.124 Uiso 1 1 calc R U . . .
H12C H 1.166096 0.609281 0.390001 0.124 Uiso 1 1 calc R U . . .
C13 C 0.8934(4) 0.7245(4) 0.37324(17) 0.0832(13) Uani 1 1 d . . . . .
H13A H 0.870285 0.787637 0.357938 0.125 Uiso 1 1 calc R U . . .
H13B H 0.885685 0.737509 0.416741 0.125 Uiso 1 1 calc R U . . .
H13C H 0.834460 0.654974 0.348555 0.125 Uiso 1 1 calc R U . . .
C14 C 0.5584(3) 0.1843(3) 0.15139(13) 0.0423(7) Uani 1 1 d . . . . .
H14 H 0.510619 0.123805 0.117817 0.051 Uiso 1 1 calc R U . . .
C15 C 0.5394(3) 0.1829(3) 0.21459(13) 0.0412(7) Uani 1 1 d . . . . .
C16 C 0.4708(3) 0.0818(3) 0.22128(15) 0.0528(8) Uani 1 1 d . . . . .
H16 H 0.435748 0.020606 0.185749 0.063 Uiso 1 1 calc R U . . .
C17 C 0.4544(4) 0.0716(3) 0.27955(17) 0.0656(10) Uani 1 1 d . . . . .
H17 H 0.407895 0.004171 0.283837 0.079 Uiso 1 1 calc R U . . .
C18 C 0.5081(4) 0.1631(3) 0.33220(16) 0.0612(10) Uani 1 1 d . . . . .
H18 H 0.498303 0.154099 0.371662 0.073 Uiso 1 1 calc R U . . .
C19 C 0.5751(3) 0.2664(3) 0.32946(14) 0.0490(8) Uani 1 1 d . . . . .
C20 C 0.5876(3) 0.2797(3) 0.26798(13) 0.0414(7) Uani 1 1 d . . . . .
C21 C 0.6369(4) 0.3638(3) 0.38971(14) 0.0575(9) Uani 1 1 d . . . . .
C22 C 0.5802(5) 0.4728(4) 0.39022(17) 0.0844(13) Uani 1 1 d . . . . .
H22A H 0.600762 0.501145 0.355526 0.127 Uiso 1 1 calc R U . . .
H22B H 0.618563 0.529925 0.429307 0.127 Uiso 1 1 calc R U . . .
H22C H 0.485674 0.455933 0.386155 0.127 Uiso 1 1 calc R U . . .
C23 C 0.7869(4) 0.3904(4) 0.39334(18) 0.0833(13) Uani 1 1 d . . . . .
H23A H 0.824119 0.323822 0.396268 0.125 Uiso 1 1 calc R U . . .
H23B H 0.826923 0.452703 0.429982 0.125 Uiso 1 1 calc R U . . .
H23C H 0.803778 0.411470 0.356034 0.125 Uiso 1 1 calc R U . . .
C24 C 0.6131(5) 0.3288(4) 0.44999(16) 0.0993(16) Uani 1 1 d . . . . .
H24A H 0.519519 0.310934 0.448420 0.149 Uiso 1 1 calc R U . . .
H24B H 0.653331 0.391029 0.486612 0.149 Uiso 1 1 calc R U . . .
H24C H 0.651857 0.262684 0.452332 0.149 Uiso 1 1 calc R U . . .
B1 B 0.7367(4) 0.1818(4) -0.03338(17) 0.0529(10) Uani 1 1 d . . . . .
H1 H 0.786310 0.121940 -0.062697 0.064 Uiso 1 1 calc R U . . .
B2 B 0.6327(4) 0.1372(3) 0.01540(16) 0.0473(9) Uani 1 1 d . . . . .
H2 H 0.617287 0.048856 0.019814 0.057 Uiso 1 1 calc R U . . .
B3 B 0.5609(4) 0.1762(3) -0.05175(16) 0.0496(9) Uani 1 1 d . . . . .
H3A H 0.496620 0.111094 -0.092398 0.060 Uiso 1 1 calc R U . . .
B4 B 0.6753(4) 0.2958(4) -0.05932(16) 0.0529(10) Uani 1 1 d . . . . .
H4 H 0.687837 0.311362 -0.104921 0.063 Uiso 1 1 calc R U . . .
B5 B 0.8124(4) 0.3246(3) 0.00315(15) 0.0485(9) Uani 1 1 d . . . . .
H5A H 0.913659 0.357734 -0.001001 0.058 Uiso 1 1 calc R U . . .
B6 B 0.7854(4) 0.2301(3) 0.04903(18) 0.0510(9) Uani 1 1 d . . . . .
H6A H 0.867584 0.202927 0.075990 0.061 Uiso 1 1 calc R U . . .
B7 B 0.5074(4) 0.2224(3) 0.01851(16) 0.0447(8) Uani 1 1 d . . . . .
H7A H 0.420(3) 0.184(2) 0.0314(12) 0.039(7) Uiso 1 1 d . . . . .
B8 B 0.5251(4) 0.3164(4) -0.03270(17) 0.0500(9) Uani 1 1 d D . . . .
H8A H 0.575(2) 0.375(3) 0.0221(9) 0.090(12) Uiso 1 1 d D . . . .
H8B H 0.442(3) 0.340(2) -0.0624(13) 0.051(9) Uiso 1 1 d . . . . .
B9 B 0.6849(4) 0.4111(4) 0.00772(17) 0.0483(9) Uani 1 1 d D . . . .
H9 H 0.701(3) 0.497(3) 0.0104(12) 0.043(8) Uiso 1 1 d . . . . .
Cl2 Cl 1.14702(19) 0.34921(16) 0.44842(7) 0.1502(7) Uani 1 1 d . . . . .
Cl3 Cl 0.9790(2) 0.13093(17) 0.40723(9) 0.1553(7) Uani 1 1 d . . . . .
Cl4 Cl 1.20158(15) 0.17375(17) 0.34993(7) 0.1392(7) Uani 1 1 d . . . . .
C37 C 1.0787(5) 0.2332(5) 0.3844(2) 0.0951(15) Uani 1 1 d . . . . .
H37 H 1.023106 0.259499 0.352866 0.114 Uiso 1 1 calc R U . . .
N4 N 0.4250(3) 0.4656(3) 0.20206(16) 0.0656(8) Uani 1 1 d D . . . .
H4A H 0.497(3) 0.435(3) 0.2255(17) 0.104(15) Uiso 1 1 d D . . . .
C25 C 0.3488(6) 0.5146(5) 0.2490(2) 0.1118(18) Uani 1 1 d . U . . .
H25A H 0.285804 0.554124 0.229950 0.134 Uiso 1 1 calc R U . . .
H25B H 0.409046 0.570532 0.284297 0.134 Uiso 1 1 calc R U . . .
C26 C 0.2752(5) 0.4249(7) 0.2734(3) 0.149(3) Uani 1 1 d . U . . .
H26A H 0.200664 0.380941 0.241242 0.223 Uiso 1 1 calc R U . . .
H26B H 0.244453 0.461597 0.310229 0.223 Uiso 1 1 calc R U . . .
H26C H 0.333414 0.375062 0.284144 0.223 Uiso 1 1 calc R U . . .
C27 C 0.3412(4) 0.3715(4) 0.14935(19) 0.0776(12) Uani 1 1 d . . . . .
H27A H 0.313077 0.307737 0.166038 0.093 Uiso 1 1 calc R U . . .
H27B H 0.395162 0.345478 0.118930 0.093 Uiso 1 1 calc R U . . .
C28 C 0.2190(5) 0.4022(4) 0.1150(2) 0.0892(14) Uani 1 1 d . . . . .
H28A H 0.176397 0.339223 0.079090 0.134 Uiso 1 1 calc R U . . .
H28B H 0.244522 0.468870 0.100934 0.134 Uiso 1 1 calc R U . . .
H28C H 0.158644 0.417850 0.143070 0.134 Uiso 1 1 calc R U . . .
C29 C 0.4962(6) 0.5497(5) 0.1744(3) 0.142(3) Uani 1 1 d . . . . .
H29A H 0.539714 0.508403 0.143009 0.171 Uiso 1 1 calc R U . . .
H29B H 0.431168 0.584134 0.152597 0.171 Uiso 1 1 calc R U . . .
C30 C 0.5943(6) 0.6406(5) 0.2190(3) 0.152(3) Uani 1 1 d . . . . .
H30A H 0.648986 0.678817 0.196480 0.227 Uiso 1 1 calc R U . . .
H30B H 0.648487 0.608704 0.246935 0.227 Uiso 1 1 calc R U . . .
H30C H 0.550474 0.694546 0.243101 0.227 Uiso 1 1 calc R U . . .
N3 N 0.9276(3) 0.0045(3) 0.16753(17) 0.0699(9) Uani 1 1 d D . . . .
H3B H 0.900(4) 0.078(2) 0.179(2) 0.114(17) Uiso 1 1 d D . . . .
C31 C 0.9047(5) -0.0514(4) 0.2187(2) 0.0892(13) Uani 1 1 d . . . . .
H31A H 0.971432 -0.013159 0.256521 0.107 Uiso 1 1 calc R U . . .
H31B H 0.915537 -0.130615 0.205683 0.107 Uiso 1 1 calc R U . . .
C32 C 0.7694(5) -0.0483(5) 0.2344(3) 0.1145(18) Uani 1 1 d . . . . .
H32A H 0.754210 0.029111 0.243172 0.172 Uiso 1 1 calc R U . . .
H32B H 0.764514 -0.076445 0.270901 0.172 Uiso 1 1 calc R U . . .
H32C H 0.703103 -0.095697 0.199202 0.172 Uiso 1 1 calc R U . . .
C33 C 0.8362(4) -0.0543(4) 0.1041(2) 0.0853(13) Uani 1 1 d . . . . .
H33A H 0.744885 -0.059057 0.109466 0.102 Uiso 1 1 calc R U . . .
H33B H 0.849014 -0.007829 0.075058 0.102 Uiso 1 1 calc R U . . .
C34 C 0.8592(5) -0.1731(4) 0.0755(2) 0.1039(17) Uani 1 1 d . . . . .
H34A H 0.798810 -0.205995 0.035677 0.156 Uiso 1 1 calc R U . . .
H34B H 0.844702 -0.220167 0.103594 0.156 Uiso 1 1 calc R U . . .
H34C H 0.948775 -0.168930 0.069123 0.156 Uiso 1 1 calc R U . . .
C35 C 1.0720(4) 0.0194(4) 0.1641(2) 0.0769(12) Uani 1 1 d . . . . .
H35A H 1.124273 0.058364 0.205971 0.092 Uiso 1 1 calc R U . . .
H35B H 1.095458 -0.055707 0.151614 0.092 Uiso 1 1 calc R U . . .
C36 C 1.1074(5) 0.0852(4) 0.1194(3) 0.1010(16) Uani 1 1 d . . . . .
H36A H 1.063085 0.043351 0.077102 0.152 Uiso 1 1 calc R U . . .
H36B H 1.201628 0.096559 0.121905 0.152 Uiso 1 1 calc R U . . .
H36C H 1.080436 0.158244 0.130036 0.152 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O1 Zn1 Cl1 107.51(7) . . ?
O1 Zn1 N1 82.54(9) . . ?
O1 Zn1 N2 137.85(9) . . ?
O2 Zn1 Cl1 103.43(8) . . ?
O2 Zn1 O1 95.10(8) . . ?
O2 Zn1 N1 157.74(10) . . ?
O2 Zn1 N2 88.52(9) . . ?
N1 Zn1 Cl1 98.35(8) . . ?
N2 Zn1 Cl1 112.41(7) . . ?
N2 Zn1 N1 78.91(10) . . ?
C20 O1 Zn1 118.86(17) . . ?
C9 O2 Zn1 130.75(18) . . ?
C1 N1 Zn1 117.25(18) . . ?
C14 N1 Zn1 121.98(19) . . ?
C14 N1 C1 120.1(2) . . ?
C2 N2 Zn1 117.97(18) . . ?
C3 N2 Zn1 123.0(2) . . ?
C3 N2 C2 118.7(2) . . ?
N1 C1 C2 112.2(2) . . ?
N1 C1 B2 123.6(3) . . ?
N1 C1 B6 115.1(2) . . ?
N1 C1 B7 122.3(2) . . ?
C2 C1 B2 111.9(2) . . ?
C2 C1 B6 62.1(2) . . ?
C2 C1 B7 114.5(2) . . ?
B2 C1 B6 61.0(2) . . ?
B7 C1 B2 64.6(2) . . ?
B7 C1 B6 115.7(2) . . ?
N2 C2 C1 112.9(2) . . ?
N2 C2 B5 123.7(2) . . ?
N2 C2 B6 112.8(2) . . ?
N2 C2 B9 124.6(3) . . ?
C1 C2 B5 111.3(2) . . ?
C1 C2 B6 63.5(2) . . ?
C1 C2 B9 110.7(3) . . ?
B5 C2 B6 61.0(2) . . ?
B9 C2 B5 65.5(2) . . ?
B9 C2 B6 116.4(2) . . ?
N2 C3 H3 116.4 . . ?
N2 C3 C4 127.3(3) . . ?
C4 C3 H3 116.4 . . ?
C3 C4 C9 124.5(3) . . ?
C5 C4 C3 115.7(3) . . ?
C5 C4 C9 119.7(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.0(3) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 118.5 . . ?
C8 C7 C6 123.0(3) . . ?
C8 C7 H7 118.5 . . ?
C7 C8 C9 118.0(3) . . ?
C7 C8 C10 120.9(3) . . ?
C9 C8 C10 121.0(3) . . ?
O2 C9 C4 121.3(3) . . ?
O2 C9 C8 119.9(3) . . ?
C8 C9 C4 118.7(3) . . ?
C8 C10 C13 110.0(3) . . ?
C11 C10 C8 112.0(3) . . ?
C11 C10 C13 107.6(3) . . ?
C12 C10 C8 109.5(3) . . ?
C12 C10 C11 107.5(3) . . ?
C12 C10 C13 110.2(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14 117.5 . . ?
N1 C14 C15 124.9(3) . . ?
C15 C14 H14 117.5 . . ?
C16 C15 C14 117.0(3) . . ?
C16 C15 C20 120.5(3) . . ?
C20 C15 C14 122.5(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.1(3) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 118.1 . . ?
C19 C18 C17 123.8(3) . . ?
C19 C18 H18 118.1 . . ?
C18 C19 C20 117.4(3) . . ?
C18 C19 C21 121.6(3) . . ?
C20 C19 C21 121.0(3) . . ?
O1 C20 C15 120.6(2) . . ?
O1 C20 C19 121.1(3) . . ?
C15 C20 C19 118.3(3) . . ?
C19 C21 C24 111.6(3) . . ?
C22 C21 C19 112.4(3) . . ?
C22 C21 C23 109.1(4) . . ?
C22 C21 C24 107.3(3) . . ?
C23 C21 C19 108.3(3) . . ?
C23 C21 C24 108.2(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
B2 B1 H1 122.0 . . ?
B2 B1 B3 59.2(2) . . ?
B2 B1 B4 107.7(3) . . ?
B3 B1 H1 122.0 . . ?
B4 B1 H1 121.9 . . ?
B4 B1 B3 60.7(2) . . ?
B5 B1 H1 121.8 . . ?
B5 B1 B2 107.8(2) . . ?
B5 B1 B3 107.9(3) . . ?
B5 B1 B4 59.5(2) . . ?
B5 B1 B6 59.6(2) . . ?
B6 B1 H1 122.7 . . ?
B6 B1 B2 59.8(2) . . ?
B6 B1 B3 106.7(2) . . ?
B6 B1 B4 106.8(3) . . ?
C1 B2 B1 103.6(3) . . ?
C1 B2 H2 127.1 . . ?
C1 B2 B3 100.3(3) . . ?
C1 B2 B6 60.4(2) . . ?
C1 B2 B7 54.95(19) . . ?
B1 B2 H2 122.1 . . ?
B1 B2 B7 107.5(3) . . ?
B3 B2 B1 61.1(2) . . ?
B3 B2 H2 123.5 . . ?
B3 B2 B7 58.7(2) . . ?
B6 B2 B1 59.5(2) . . ?
B6 B2 H2 120.6 . . ?
B6 B2 B3 108.0(3) . . ?
B6 B2 B7 107.2(3) . . ?
B7 B2 H2 123.1 . . ?
B1 B3 H3A 121.6 . . ?
B1 B3 B4 59.4(2) . . ?
B2 B3 B1 59.8(2) . . ?
B2 B3 H3A 120.4 . . ?
B2 B3 B4 107.2(3) . . ?
B2 B3 B8 112.5(3) . . ?
B4 B3 H3A 123.5 . . ?
B7 B3 B1 108.3(3) . . ?
B7 B3 B2 61.1(2) . . ?
B7 B3 H3A 121.3 . . ?
B7 B3 B4 107.0(3) . . ?
B7 B3 B8 62.3(2) . . ?
B8 B3 B1 110.1(3) . . ?
B8 B3 H3A 118.7 . . ?
B8 B3 B4 59.7(2) . . ?
B1 B4 B3 59.8(2) . . ?
B1 B4 H4 121.7 . . ?
B3 B4 H4 123.8 . . ?
B5 B4 B1 59.1(2) . . ?
B5 B4 B3 107.0(3) . . ?
B5 B4 H4 120.4 . . ?
B5 B4 B8 112.7(2) . . ?
B5 B4 B9 61.8(2) . . ?
B8 B4 B1 109.8(3) . . ?
B8 B4 B3 59.0(2) . . ?
B8 B4 H4 119.0 . . ?
B9 B4 B1 108.5(3) . . ?
B9 B4 B3 106.9(2) . . ?
B9 B4 H4 120.9 . . ?
B9 B4 B8 62.5(2) . . ?
C2 B5 B1 105.0(2) . . ?
C2 B5 B4 102.0(2) . . ?
C2 B5 H5A 126.3 . . ?
C2 B5 B6 60.08(19) . . ?
C2 B5 B9 55.46(18) . . ?
B1 B5 B4 61.4(2) . . ?
B1 B5 H5A 121.2 . . ?
B1 B5 B9 108.5(3) . . ?
B4 B5 H5A 122.6 . . ?
B4 B5 B9 59.5(2) . . ?
B6 B5 B1 60.3(2) . . ?
B6 B5 B4 108.8(3) . . ?
B6 B5 H5A 120.6 . . ?
B6 B5 B9 107.2(2) . . ?
B9 B5 H5A 122.8 . . ?
C1 B6 B1 103.2(3) . . ?
C1 B6 B2 58.6(2) . . ?
C1 B6 H6A 126.7 . . ?
C2 B6 C1 54.36(17) . . ?
C2 B6 B1 104.0(3) . . ?
C2 B6 B2 103.6(3) . . ?
C2 B6 B5 58.9(2) . . ?
C2 B6 H6A 125.7 . . ?
B1 B6 B2 60.7(2) . . ?
B1 B6 H6A 123.1 . . ?
B2 B6 H6A 121.4 . . ?
B5 B6 C1 102.4(3) . . ?
B5 B6 B1 60.1(2) . . ?
B5 B6 B2 109.0(3) . . ?
B5 B6 H6A 122.1 . . ?
C1 B7 B2 60.5(2) . . ?
C1 B7 B3 105.6(3) . . ?
C1 B7 H7A 115.4(14) . . ?
C1 B7 B8 106.4(3) . . ?
B2 B7 H7A 113.4(15) . . ?
B2 B7 B8 109.7(3) . . ?
B3 B7 B2 60.2(2) . . ?
B3 B7 H7A 126.6(15) . . ?
B3 B7 B8 59.8(2) . . ?
B8 B7 H7A 130.4(15) . . ?
B3 B8 B4 61.3(2) . . ?
B3 B8 B7 57.9(2) . . ?
B3 B8 H8A 115.0(18) . . ?
B3 B8 H8B 121.2(15) . . ?
B3 B8 B9 105.4(3) . . ?
B4 B8 B7 104.8(3) . . ?
B4 B8 H8A 98.1(11) . . ?
B4 B8 H8B 121.5(14) . . ?
B4 B8 B9 58.3(2) . . ?
B7 B8 H8A 73.2(15) . . ?
B7 B8 H8B 125.7(15) . . ?
B7 B8 B9 101.4(3) . . ?
H8A B8 H8B 122(2) . . ?
B9 B8 H8A 44.0(9) . . ?
B9 B8 H8B 125.7(15) . . ?
C2 B9 B4 104.2(3) . . ?
C2 B9 B5 59.0(2) . . ?
C2 B9 B8 106.9(3) . . ?
C2 B9 H8A 80.8(14) . . ?
C2 B9 H9 121.3(16) . . ?
B4 B9 B5 58.8(2) . . ?
B4 B9 B8 59.2(2) . . ?
B4 B9 H8A 97.3(11) . . ?
B4 B9 H9 127.4(15) . . ?
B5 B9 B8 107.6(3) . . ?
B5 B9 H8A 120.7(17) . . ?
B5 B9 H9 123.8(16) . . ?
B8 B9 H8A 42.2(8) . . ?
B8 B9 H9 121.8(17) . . ?
H8A B9 H9 114(2) . . ?
Cl2 C37 Cl3 110.1(3) . . ?
Cl2 C37 Cl4 111.2(3) . . ?
Cl2 C37 H37 108.3 . . ?
Cl3 C37 Cl4 110.4(3) . . ?
Cl3 C37 H37 108.3 . . ?
Cl4 C37 H37 108.3 . . ?
C25 N4 H4A 106(2) . . ?
C25 N4 C27 112.1(3) . . ?
C25 N4 C29 115.2(4) . . ?
C27 N4 H4A 110(2) . . ?
C27 N4 C29 108.2(4) . . ?
C29 N4 H4A 105(3) . . ?
N4 C25 H25A 109.1 . . ?
N4 C25 H25B 109.1 . . ?
N4 C25 C26 112.6(4) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 H27A 108.4 . . ?
N4 C27 H27B 108.4 . . ?
N4 C27 C28 115.3(4) . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29A 108.4 . . ?
N4 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 N4 115.5(5) . . ?
C30 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 N3 H3B 106(3) . . ?
C31 N3 C33 113.9(3) . . ?
C31 N3 C35 109.7(3) . . ?
C33 N3 H3B 103(3) . . ?
C35 N3 H3B 111(3) . . ?
C35 N3 C33 113.3(3) . . ?
N3 C31 H31A 108.9 . . ?
N3 C31 H31B 108.9 . . ?
N3 C31 C32 113.3(4) . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
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 . . ?
N3 C33 H33A 108.9 . . ?
N3 C33 H33B 108.9 . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 N3 113.2(3) . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 H35A 108.8 . . ?
N3 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 N3 113.8(4) . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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
Zn1 Cl1 2.3454(13) . ?
Zn1 O1 2.027(2) . ?
Zn1 O2 1.955(2) . ?
Zn1 N1 2.133(3) . ?
Zn1 N2 2.107(2) . ?
O1 C20 1.321(3) . ?
O2 C9 1.303(4) . ?
N1 C1 1.448(3) . ?
N1 C14 1.287(4) . ?
N2 C2 1.446(3) . ?
N2 C3 1.285(4) . ?
C1 C2 1.584(4) . ?
C1 B2 1.713(4) . ?
C1 B6 1.745(5) . ?
C1 B7 1.611(5) . ?
C2 B5 1.702(4) . ?
C2 B6 1.723(5) . ?
C2 B9 1.635(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.431(4) . ?
C4 C5 1.409(4) . ?
C4 C9 1.437(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.357(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.410(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(5) . ?
C8 C9 1.431(4) . ?
C8 C10 1.536(4) . ?
C10 C11 1.534(5) . ?
C10 C12 1.530(6) . ?
C10 C13 1.540(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.454(4) . ?
C15 C16 1.391(4) . ?
C15 C20 1.425(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.366(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(5) . ?
C19 C20 1.439(4) . ?
C19 C21 1.540(5) . ?
C21 C22 1.528(5) . ?
C21 C23 1.533(5) . ?
C21 C24 1.547(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
B1 H1 1.1000 . ?
B1 B2 1.772(5) . ?
B1 B3 1.795(6) . ?
B1 B4 1.788(6) . ?
B1 B5 1.748(6) . ?
B1 B6 1.750(5) . ?
B2 H2 1.1000 . ?
B2 B3 1.760(5) . ?
B2 B6 1.754(6) . ?
B2 B7 1.777(5) . ?
B3 H3A 1.1000 . ?
B3 B4 1.811(6) . ?
B3 B7 1.735(5) . ?
B3 B8 1.770(6) . ?
B4 H4 1.1000 . ?
B4 B5 1.754(5) . ?
B4 B8 1.784(6) . ?
B4 B9 1.767(5) . ?
B5 H5A 1.1000 . ?
B5 B6 1.739(6) . ?
B5 B9 1.807(6) . ?
B6 H6A 1.1000 . ?
B7 H7A 1.07(3) . ?
B7 B8 1.813(5) . ?
B8 H8A 1.241(18) . ?
B8 H8B 1.12(3) . ?
B8 B9 1.843(6) . ?
B9 H8A 1.283(18) . ?
B9 H9 1.02(3) . ?
Cl2 C37 1.722(5) . ?
Cl3 C37 1.734(5) . ?
Cl4 C37 1.747(5) . ?
C37 H37 0.9800 . ?
N4 H4A 1.010(19) . ?
N4 C25 1.473(6) . ?
N4 C27 1.484(5) . ?
N4 C29 1.491(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.505(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.516(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.445(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N3 H3B 0.974(19) . ?
N3 C31 1.495(5) . ?
N3 C33 1.517(5) . ?
N3 C35 1.503(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.505(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.508(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.481(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
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
Zn1 O1 C20 C15 -51.2(3) . . . . ?
Zn1 O1 C20 C19 130.5(3) . . . . ?
Zn1 O2 C9 C4 18.4(5) . . . . ?
Zn1 O2 C9 C8 -162.5(2) . . . . ?
Zn1 N1 C1 C2 -8.2(3) . . . . ?
Zn1 N1 C1 B2 130.8(2) . . . . ?
Zn1 N1 C1 B6 60.2(3) . . . . ?
Zn1 N1 C1 B7 -150.1(2) . . . . ?
Zn1 N1 C14 C15 14.2(4) . . . . ?
Zn1 N2 C2 C1 4.4(3) . . . . ?
Zn1 N2 C2 B5 -134.7(2) . . . . ?
Zn1 N2 C2 B6 -65.3(3) . . . . ?
Zn1 N2 C2 B9 143.6(2) . . . . ?
Zn1 N2 C3 C4 -8.2(4) . . . . ?
N1 C1 C2 N2 2.5(3) . . . . ?
N1 C1 C2 B5 146.7(3) . . . . ?
N1 C1 C2 B6 107.5(3) . . . . ?
N1 C1 C2 B9 -142.4(3) . . . . ?
N1 C1 B2 B1 -144.8(3) . . . . ?
N1 C1 B2 B3 152.7(3) . . . . ?
N1 C1 B2 B6 -102.3(3) . . . . ?
N1 C1 B2 B7 113.2(3) . . . . ?
N1 C1 B6 C2 -103.0(3) . . . . ?
N1 C1 B6 B1 159.1(3) . . . . ?
N1 C1 B6 B2 116.0(3) . . . . ?
N1 C1 B6 B5 -139.1(3) . . . . ?
N1 C1 B7 B2 -115.1(3) . . . . ?
N1 C1 B7 B3 -156.3(3) . . . . ?
N1 C1 B7 B8 141.2(3) . . . . ?
N1 C14 C15 C16 -168.5(3) . . . . ?
N1 C14 C15 C20 11.7(5) . . . . ?
N2 C2 B5 B1 141.1(3) . . . . ?
N2 C2 B5 B4 -155.6(3) . . . . ?
N2 C2 B5 B6 99.4(3) . . . . ?
N2 C2 B5 B9 -116.5(3) . . . . ?
N2 C2 B6 C1 105.2(2) . . . . ?
N2 C2 B6 B1 -158.5(2) . . . . ?
N2 C2 B6 B2 138.7(2) . . . . ?
N2 C2 B6 B5 -117.1(3) . . . . ?
N2 C2 B9 B4 154.5(3) . . . . ?
N2 C2 B9 B5 115.3(3) . . . . ?
N2 C2 B9 B8 -143.9(3) . . . . ?
N2 C3 C4 C5 173.3(3) . . . . ?
N2 C3 C4 C9 -5.5(5) . . . . ?
C1 N1 C14 C15 -175.1(3) . . . . ?
C1 C2 B5 B1 1.5(3) . . . . ?
C1 C2 B5 B4 64.7(3) . . . . ?
C1 C2 B5 B6 -40.3(3) . . . . ?
C1 C2 B5 B9 103.8(3) . . . . ?
C1 C2 B6 B1 96.3(3) . . . . ?
C1 C2 B6 B2 33.6(2) . . . . ?
C1 C2 B6 B5 137.7(3) . . . . ?
C1 C2 B9 B4 -65.6(3) . . . . ?
C1 C2 B9 B5 -104.8(3) . . . . ?
C1 C2 B9 B8 -4.0(3) . . . . ?
C1 B2 B3 B1 99.9(3) . . . . ?
C1 B2 B3 B4 62.7(3) . . . . ?
C1 B2 B3 B7 -37.5(2) . . . . ?
C1 B2 B3 B8 -1.0(4) . . . . ?
C1 B2 B6 C2 -31.8(2) . . . . ?
C1 B2 B6 B1 -130.4(3) . . . . ?
C1 B2 B6 B5 -93.2(3) . . . . ?
C1 B2 B7 B3 133.0(3) . . . . ?
C1 B2 B7 B8 98.2(3) . . . . ?
C1 B7 B8 B3 98.8(3) . . . . ?
C1 B7 B8 B4 57.6(3) . . . . ?
C1 B7 B8 B9 -2.3(3) . . . . ?
C2 N2 C3 C4 178.0(3) . . . . ?
C2 C1 B2 B1 -5.6(3) . . . . ?
C2 C1 B2 B3 -68.1(3) . . . . ?
C2 C1 B2 B6 36.9(3) . . . . ?
C2 C1 B2 B7 -107.6(3) . . . . ?
C2 C1 B6 B1 -98.0(3) . . . . ?
C2 C1 B6 B2 -141.0(3) . . . . ?
C2 C1 B6 B5 -36.1(2) . . . . ?
C2 C1 B7 B2 103.8(3) . . . . ?
C2 C1 B7 B3 62.5(3) . . . . ?
C2 C1 B7 B8 0.0(3) . . . . ?
C2 B5 B6 C1 34.0(2) . . . . ?
C2 B5 B6 B1 132.2(3) . . . . ?
C2 B5 B6 B2 94.8(3) . . . . ?
C2 B5 B9 B4 -134.3(3) . . . . ?
C2 B5 B9 B8 -99.4(3) . . . . ?
C3 N2 C2 C1 178.5(3) . . . . ?
C3 N2 C2 B5 39.4(4) . . . . ?
C3 N2 C2 B6 108.8(3) . . . . ?
C3 N2 C2 B9 -42.3(4) . . . . ?
C3 C4 C5 C6 -179.7(3) . . . . ?
C3 C4 C9 O2 1.3(5) . . . . ?
C3 C4 C9 C8 -177.8(3) . . . . ?
C4 C5 C6 C7 -1.6(5) . . . . ?
C5 C4 C9 O2 -177.4(3) . . . . ?
C5 C4 C9 C8 3.5(5) . . . . ?
C5 C6 C7 C8 1.5(5) . . . . ?
C6 C7 C8 C9 1.1(5) . . . . ?
C6 C7 C8 C10 -179.9(3) . . . . ?
C7 C8 C9 O2 177.3(3) . . . . ?
C7 C8 C9 C4 -3.6(5) . . . . ?
C7 C8 C10 C11 5.8(5) . . . . ?
C7 C8 C10 C12 -113.4(4) . . . . ?
C7 C8 C10 C13 125.5(4) . . . . ?
C9 C4 C5 C6 -0.9(5) . . . . ?
C9 C8 C10 C11 -175.2(4) . . . . ?
C9 C8 C10 C12 65.6(4) . . . . ?
C9 C8 C10 C13 -55.6(5) . . . . ?
C10 C8 C9 O2 -1.7(5) . . . . ?
C10 C8 C9 C4 177.4(3) . . . . ?
C14 N1 C1 C2 -179.4(3) . . . . ?
C14 N1 C1 B2 -40.3(4) . . . . ?
C14 N1 C1 B6 -110.9(3) . . . . ?
C14 N1 C1 B7 38.7(4) . . . . ?
C14 C15 C16 C17 176.8(3) . . . . ?
C14 C15 C20 O1 7.5(5) . . . . ?
C14 C15 C20 C19 -174.1(3) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C16 C15 C20 O1 -172.3(3) . . . . ?
C16 C15 C20 C19 6.1(5) . . . . ?
C16 C17 C18 C19 1.8(6) . . . . ?
C17 C18 C19 C20 1.0(6) . . . . ?
C17 C18 C19 C21 -177.9(3) . . . . ?
C18 C19 C20 O1 173.6(3) . . . . ?
C18 C19 C20 C15 -4.8(5) . . . . ?
C18 C19 C21 C22 -120.4(4) . . . . ?
C18 C19 C21 C23 119.0(4) . . . . ?
C18 C19 C21 C24 0.1(5) . . . . ?
C20 C15 C16 C17 -3.4(5) . . . . ?
C20 C19 C21 C22 60.7(4) . . . . ?
C20 C19 C21 C23 -59.8(4) . . . . ?
C20 C19 C21 C24 -178.8(3) . . . . ?
C21 C19 C20 O1 -7.5(5) . . . . ?
C21 C19 C20 C15 174.1(3) . . . . ?
B1 B2 B3 B4 -37.2(2) . . . . ?
B1 B2 B3 B7 -137.5(3) . . . . ?
B1 B2 B3 B8 -100.9(3) . . . . ?
B1 B2 B6 C1 130.4(3) . . . . ?
B1 B2 B6 C2 98.6(3) . . . . ?
B1 B2 B6 B5 37.2(3) . . . . ?
B1 B2 B7 C1 -94.6(3) . . . . ?
B1 B2 B7 B3 38.3(2) . . . . ?
B1 B2 B7 B8 3.6(3) . . . . ?
B1 B3 B4 B5 -37.1(2) . . . . ?
B1 B3 B4 B8 -143.8(3) . . . . ?
B1 B3 B4 B9 -102.0(3) . . . . ?
B1 B3 B7 C1 3.4(4) . . . . ?
B1 B3 B7 B2 -38.0(3) . . . . ?
B1 B3 B7 B8 103.7(3) . . . . ?
B1 B3 B8 B4 32.8(2) . . . . ?
B1 B3 B8 B7 -100.7(3) . . . . ?
B1 B3 B8 B9 -6.7(3) . . . . ?
B1 B4 B5 C2 -100.7(3) . . . . ?
B1 B4 B5 B6 -38.5(2) . . . . ?
B1 B4 B5 B9 -137.8(3) . . . . ?
B1 B4 B8 B3 -32.8(3) . . . . ?
B1 B4 B8 B7 6.7(3) . . . . ?
B1 B4 B8 B9 101.1(3) . . . . ?
B1 B4 B9 C2 -1.8(4) . . . . ?
B1 B4 B9 B5 37.5(3) . . . . ?
B1 B4 B9 B8 -103.2(3) . . . . ?
B1 B5 B6 C1 -98.2(3) . . . . ?
B1 B5 B6 C2 -132.2(3) . . . . ?
B1 B5 B6 B2 -37.5(3) . . . . ?
B1 B5 B9 C2 95.8(3) . . . . ?
B1 B5 B9 B4 -38.5(2) . . . . ?
B1 B5 B9 B8 -3.6(3) . . . . ?
B2 C1 C2 N2 -141.5(3) . . . . ?
B2 C1 C2 B5 2.8(3) . . . . ?
B2 C1 C2 B6 -36.4(2) . . . . ?
B2 C1 C2 B9 73.6(3) . . . . ?
B2 C1 B6 C2 141.0(3) . . . . ?
B2 C1 B6 B1 43.0(3) . . . . ?
B2 C1 B6 B5 104.8(3) . . . . ?
B2 C1 B7 B3 -41.2(3) . . . . ?
B2 C1 B7 B8 -103.7(3) . . . . ?
B2 B1 B3 B4 137.9(3) . . . . ?
B2 B1 B3 B7 38.6(3) . . . . ?
B2 B1 B3 B8 105.0(3) . . . . ?
B2 B1 B4 B3 -37.2(2) . . . . ?
B2 B1 B4 B5 100.6(3) . . . . ?
B2 B1 B4 B8 -4.7(4) . . . . ?
B2 B1 B4 B9 61.9(3) . . . . ?
B2 B1 B5 C2 -4.9(3) . . . . ?
B2 B1 B5 B4 -100.5(3) . . . . ?
B2 B1 B5 B6 36.7(3) . . . . ?
B2 B1 B5 B9 -62.9(3) . . . . ?
B2 B1 B6 C1 -41.9(2) . . . . ?
B2 B1 B6 C2 -97.9(3) . . . . ?
B2 B1 B6 B5 -138.7(3) . . . . ?
B2 B3 B4 B1 37.4(2) . . . . ?
B2 B3 B4 B5 0.3(3) . . . . ?
B2 B3 B4 B8 -106.5(3) . . . . ?
B2 B3 B4 B9 -64.6(3) . . . . ?
B2 B3 B7 C1 41.4(3) . . . . ?
B2 B3 B7 B8 141.6(3) . . . . ?
B2 B3 B8 B4 97.4(3) . . . . ?
B2 B3 B8 B7 -36.0(3) . . . . ?
B2 B3 B8 B9 58.0(3) . . . . ?
B2 B7 B8 B3 34.9(3) . . . . ?
B2 B7 B8 B4 -6.3(3) . . . . ?
B2 B7 B8 B9 -66.2(3) . . . . ?
B3 B1 B2 C1 -94.4(3) . . . . ?
B3 B1 B2 B6 -137.4(3) . . . . ?
B3 B1 B2 B7 -37.3(2) . . . . ?
B3 B1 B4 B5 137.8(2) . . . . ?
B3 B1 B4 B8 32.5(2) . . . . ?
B3 B1 B4 B9 99.2(3) . . . . ?
B3 B1 B5 C2 57.6(3) . . . . ?
B3 B1 B5 B4 -38.0(2) . . . . ?
B3 B1 B5 B6 99.2(3) . . . . ?
B3 B1 B5 B9 -0.4(3) . . . . ?
B3 B1 B6 C1 -4.5(3) . . . . ?
B3 B1 B6 C2 -60.6(3) . . . . ?
B3 B1 B6 B2 37.4(3) . . . . ?
B3 B1 B6 B5 -101.4(3) . . . . ?
B3 B2 B6 C1 91.8(3) . . . . ?
B3 B2 B6 C2 60.0(3) . . . . ?
B3 B2 B6 B1 -38.6(3) . . . . ?
B3 B2 B6 B5 -1.4(3) . . . . ?
B3 B2 B7 C1 -133.0(3) . . . . ?
B3 B2 B7 B8 -34.8(3) . . . . ?
B3 B4 B5 C2 -63.3(3) . . . . ?
B3 B4 B5 B1 37.4(2) . . . . ?
B3 B4 B5 B6 -1.1(3) . . . . ?
B3 B4 B5 B9 -100.4(3) . . . . ?
B3 B4 B8 B7 39.5(2) . . . . ?
B3 B4 B8 B9 134.0(3) . . . . ?
B3 B4 B9 C2 61.3(3) . . . . ?
B3 B4 B9 B5 100.6(3) . . . . ?
B3 B4 B9 B8 -40.1(3) . . . . ?
B3 B7 B8 B4 -41.2(3) . . . . ?
B3 B7 B8 B9 -101.1(3) . . . . ?
B3 B8 B9 C2 -55.8(3) . . . . ?
B3 B8 B9 B4 40.9(2) . . . . ?
B3 B8 B9 B5 6.3(3) . . . . ?
B4 B1 B2 C1 -56.5(3) . . . . ?
B4 B1 B2 B3 37.9(2) . . . . ?
B4 B1 B2 B6 -99.4(3) . . . . ?
B4 B1 B2 B7 0.6(3) . . . . ?
B4 B1 B3 B2 -137.9(3) . . . . ?
B4 B1 B3 B7 -99.3(3) . . . . ?
B4 B1 B3 B8 -32.9(2) . . . . ?
B4 B1 B5 C2 95.6(3) . . . . ?
B4 B1 B5 B6 137.3(3) . . . . ?
B4 B1 B5 B9 37.6(2) . . . . ?
B4 B1 B6 C1 59.2(3) . . . . ?
B4 B1 B6 C2 3.2(3) . . . . ?
B4 B1 B6 B2 101.1(3) . . . . ?
B4 B1 B6 B5 -37.6(3) . . . . ?
B4 B3 B7 C1 -59.2(3) . . . . ?
B4 B3 B7 B2 -100.7(3) . . . . ?
B4 B3 B7 B8 41.0(3) . . . . ?
B4 B3 B8 B7 -133.5(3) . . . . ?
B4 B3 B8 B9 -39.4(2) . . . . ?
B4 B5 B6 C1 -59.2(3) . . . . ?
B4 B5 B6 C2 -93.2(3) . . . . ?
B4 B5 B6 B1 39.0(3) . . . . ?
B4 B5 B6 B2 1.5(3) . . . . ?
B4 B5 B9 C2 134.3(3) . . . . ?
B4 B5 B9 B8 34.8(2) . . . . ?
B4 B8 B9 C2 -96.7(3) . . . . ?
B4 B8 B9 B5 -34.6(2) . . . . ?
B5 C2 B6 C1 -137.7(3) . . . . ?
B5 C2 B6 B1 -41.4(2) . . . . ?
B5 C2 B6 B2 -104.2(3) . . . . ?
B5 C2 B9 B4 39.2(2) . . . . ?
B5 C2 B9 B8 100.8(3) . . . . ?
B5 B1 B2 C1 6.3(3) . . . . ?
B5 B1 B2 B3 100.7(3) . . . . ?
B5 B1 B2 B6 -36.7(3) . . . . ?
B5 B1 B2 B7 63.4(3) . . . . ?
B5 B1 B3 B2 -100.4(3) . . . . ?
B5 B1 B3 B4 37.5(2) . . . . ?
B5 B1 B3 B7 -61.8(3) . . . . ?
B5 B1 B3 B8 4.6(3) . . . . ?
B5 B1 B4 B3 -137.8(2) . . . . ?
B5 B1 B4 B8 -105.2(3) . . . . ?
B5 B1 B4 B9 -38.6(3) . . . . ?
B5 B1 B6 C1 96.9(3) . . . . ?
B5 B1 B6 C2 40.8(2) . . . . ?
B5 B1 B6 B2 138.7(3) . . . . ?
B5 B4 B8 B3 -96.7(3) . . . . ?
B5 B4 B8 B7 -57.2(4) . . . . ?
B5 B4 B8 B9 37.2(3) . . . . ?
B5 B4 B9 C2 -39.3(2) . . . . ?
B5 B4 B9 B8 -140.7(3) . . . . ?
B6 C1 C2 N2 -105.1(3) . . . . ?
B6 C1 C2 B5 39.2(2) . . . . ?
B6 C1 C2 B9 110.0(3) . . . . ?
B6 C1 B2 B1 -42.5(2) . . . . ?
B6 C1 B2 B3 -105.0(3) . . . . ?
B6 C1 B2 B7 -144.5(3) . . . . ?
B6 C1 B7 B2 34.3(3) . . . . ?
B6 C1 B7 B3 -6.9(4) . . . . ?
B6 C1 B7 B8 -69.4(3) . . . . ?
B6 C2 B5 B1 41.7(3) . . . . ?
B6 C2 B5 B4 105.0(3) . . . . ?
B6 C2 B5 B9 144.1(3) . . . . ?
B6 C2 B9 B4 4.2(4) . . . . ?
B6 C2 B9 B5 -34.9(3) . . . . ?
B6 C2 B9 B8 65.9(3) . . . . ?
B6 B1 B2 C1 43.0(2) . . . . ?
B6 B1 B2 B3 137.4(3) . . . . ?
B6 B1 B2 B7 100.1(3) . . . . ?
B6 B1 B3 B2 -37.7(3) . . . . ?
B6 B1 B3 B4 100.2(3) . . . . ?
B6 B1 B3 B7 0.9(4) . . . . ?
B6 B1 B3 B8 67.3(3) . . . . ?
B6 B1 B4 B3 -100.1(3) . . . . ?
B6 B1 B4 B5 37.7(2) . . . . ?
B6 B1 B4 B8 -67.6(3) . . . . ?
B6 B1 B4 B9 -0.9(4) . . . . ?
B6 B1 B5 C2 -41.6(2) . . . . ?
B6 B1 B5 B4 -137.3(3) . . . . ?
B6 B1 B5 B9 -99.7(3) . . . . ?
B6 B2 B3 B1 37.9(2) . . . . ?
B6 B2 B3 B4 0.7(3) . . . . ?
B6 B2 B3 B7 -99.6(3) . . . . ?
B6 B2 B3 B8 -63.1(3) . . . . ?
B6 B2 B7 C1 -31.9(2) . . . . ?
B6 B2 B7 B3 101.0(3) . . . . ?
B6 B2 B7 B8 66.3(3) . . . . ?
B6 B5 B9 C2 32.2(2) . . . . ?
B6 B5 B9 B4 -102.1(3) . . . . ?
B6 B5 B9 B8 -67.3(3) . . . . ?
B7 C1 C2 N2 147.5(2) . . . . ?
B7 C1 C2 B5 -68.2(3) . . . . ?
B7 C1 C2 B6 -107.4(3) . . . . ?
B7 C1 C2 B9 2.6(3) . . . . ?
B7 C1 B2 B1 102.0(3) . . . . ?
B7 C1 B2 B3 39.5(2) . . . . ?
B7 C1 B2 B6 144.5(3) . . . . ?
B7 C1 B6 C2 105.4(3) . . . . ?
B7 C1 B6 B1 7.4(4) . . . . ?
B7 C1 B6 B2 -35.6(3) . . . . ?
B7 C1 B6 B5 69.2(3) . . . . ?
B7 B2 B3 B1 137.5(3) . . . . ?
B7 B2 B3 B4 100.3(3) . . . . ?
B7 B2 B3 B8 36.5(3) . . . . ?
B7 B2 B6 C1 29.9(2) . . . . ?
B7 B2 B6 C2 -1.9(3) . . . . ?
B7 B2 B6 B1 -100.5(3) . . . . ?
B7 B2 B6 B5 -63.3(3) . . . . ?
B7 B3 B4 B1 101.6(3) . . . . ?
B7 B3 B4 B5 64.5(3) . . . . ?
B7 B3 B4 B8 -42.2(3) . . . . ?
B7 B3 B4 B9 -0.4(4) . . . . ?
B7 B3 B8 B4 133.5(3) . . . . ?
B7 B3 B8 B9 94.0(3) . . . . ?
B7 B8 B9 C2 3.7(3) . . . . ?
B7 B8 B9 B4 100.4(3) . . . . ?
B7 B8 B9 B5 65.8(3) . . . . ?
B8 B3 B4 B1 143.8(3) . . . . ?
B8 B3 B4 B5 106.7(3) . . . . ?
B8 B3 B4 B9 41.9(3) . . . . ?
B8 B3 B7 C1 -100.2(3) . . . . ?
B8 B3 B7 B2 -141.6(3) . . . . ?
B8 B4 B5 C2 -0.4(4) . . . . ?
B8 B4 B5 B1 100.3(3) . . . . ?
B8 B4 B5 B6 61.8(4) . . . . ?
B8 B4 B5 B9 -37.5(3) . . . . ?
B8 B4 B9 C2 101.4(3) . . . . ?
B8 B4 B9 B5 140.7(3) . . . . ?
B9 C2 B5 B1 -102.4(3) . . . . ?
B9 C2 B5 B4 -39.1(3) . . . . ?
B9 C2 B5 B6 -144.1(3) . . . . ?
B9 C2 B6 C1 -101.1(3) . . . . ?
B9 C2 B6 B1 -4.9(4) . . . . ?
B9 C2 B6 B2 -67.6(3) . . . . ?
B9 C2 B6 B5 36.6(3) . . . . ?
B9 B4 B5 C2 37.1(2) . . . . ?
B9 B4 B5 B1 137.8(3) . . . . ?
B9 B4 B5 B6 99.3(3) . . . . ?
B9 B4 B8 B3 -134.0(3) . . . . ?
B9 B4 B8 B7 -94.5(3) . . . . ?
B9 B5 B6 C1 3.6(3) . . . . ?
B9 B5 B6 C2 -30.4(2) . . . . ?
B9 B5 B6 B1 101.8(3) . . . . ?
B9 B5 B6 B2 64.4(3) . . . . ?
C25 N4 C27 C28 55.2(5) . . . . ?
C25 N4 C29 C30 60.5(7) . . . . ?
C27 N4 C25 C26 53.6(5) . . . . ?
C27 N4 C29 C30 -173.1(5) . . . . ?
C29 N4 C25 C26 177.9(4) . . . . ?
C29 N4 C27 C28 -72.9(5) . . . . ?
C31 N3 C33 C34 -66.0(5) . . . . ?
C31 N3 C35 C36 -173.9(4) . . . . ?
C33 N3 C31 C32 -63.5(5) . . . . ?
C33 N3 C35 C36 57.6(5) . . . . ?
C35 N3 C31 C32 168.4(4) . . . . ?
C35 N3 C33 C34 60.3(5) . . . . ?
