#------------------------------------------------------------------------------
#$Date: 2022-01-21 01:59:39 +0200 (Fri, 21 Jan 2022) $
#$Revision: 272173 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/93/7709347.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_7709347
loop_
_publ_author_name
'Ghosh, Ivy'
'Chakraborty, Biswarup'
'Bera, Abhijit'
'Paul, Satadal'
'Paine, Tapan Kanti'
_publ_section_title
;
 Selective oxygenation of C--H and CC bonds with H2O2 by high-spin
 cobalt(ii)-carboxylate complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02235K
_journal_year                    2022
_chemical_formula_moiety         'C35 H35 Co N4 O3, C24 H20 B'
_chemical_formula_sum            'C59 H55 B Co N4 O3'
_chemical_formula_weight         937.81
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-12-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-12-13 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.470(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5064(6)
_cell_length_b                   11.9166(4)
_cell_length_c                   27.6323(8)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.91
_cell_measurement_theta_min      2.22
_cell_volume                     4732.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43892
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.417
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.9755
_exptl_absorpt_correction_T_min  0.9676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            'metallic pinkish pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.00069(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         8344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0323P)²+2.5308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7111
_reflns_number_total             8344
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02235k2.cif
_cod_data_source_block           bc170b_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7709347
_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   0.976
_shelx_estimated_absorpt_t_min   0.968
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 O1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C17(H17), C18(H18),
 C19(H19), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50),
  C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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_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
Co1 Co 0.01764(2) 0.41274(2) 0.86158(2) 0.01527(7) Uani 1 1 d . . . . .
O2 O 0.00031(8) 0.55194(9) 0.81634(4) 0.0167(2) Uani 1 1 d . . . . .
O3 O 0.00049(8) 0.63175(9) 0.74363(5) 0.0190(3) Uani 1 1 d . . . . .
O1 O 0.00360(7) 0.35074(9) 0.78424(4) 0.0153(2) Uani 1 1 d . . . . .
H1 H -0.002950 0.284852 0.772264 0.023 Uiso 1 1 d R U . . .
N1 N 0.16867(9) 0.39021(12) 0.89630(5) 0.0179(3) Uani 1 1 d . . . . .
N2 N 0.03493(9) 0.24883(11) 0.89499(5) 0.0171(3) Uani 1 1 d . . . . .
N3 N -0.12521(9) 0.36855(12) 0.83668(6) 0.0183(3) Uani 1 1 d . . . . .
N4 N 0.06015(10) 0.46033(12) 0.94873(6) 0.0203(3) Uani 1 1 d . . . . .
C1 C 0.21430(13) 0.58788(15) 0.89934(7) 0.0249(4) Uani 1 1 d . . . . .
H1A H 0.228180 0.617864 0.934844 0.037 Uiso 1 1 calc R U . . .
H1B H 0.149457 0.598615 0.873322 0.037 Uiso 1 1 calc R U . . .
H1C H 0.251063 0.625877 0.886206 0.037 Uiso 1 1 calc R U . . .
C2 C 0.23645(12) 0.46504(15) 0.90502(7) 0.0212(4) Uani 1 1 d . . . . .
C3 C 0.32537(13) 0.42876(17) 0.92007(8) 0.0294(4) Uani 1 1 d . . . . .
H3 H 0.370614 0.480872 0.924766 0.035 Uiso 1 1 calc R U . . .
C4 C 0.34763(13) 0.31688(18) 0.92815(8) 0.0352(5) Uani 1 1 d . . . . .
H4 H 0.407134 0.292602 0.937542 0.042 Uiso 1 1 calc R U . . .
C5 C 0.28011(13) 0.24107(16) 0.92210(8) 0.0288(4) Uani 1 1 d . . . . .
H5 H 0.293779 0.165042 0.928801 0.035 Uiso 1 1 calc R U . . .
C6 C 0.19187(12) 0.28063(14) 0.90586(7) 0.0196(4) Uani 1 1 d . . . . .
C7 C 0.11616(12) 0.19758(14) 0.89441(7) 0.0209(4) Uani 1 1 d . . . . .
H7A H 0.095765 0.163449 0.858363 0.025 Uiso 1 1 calc R U . . .
H7B H 0.141124 0.138578 0.922148 0.025 Uiso 1 1 calc R U . . .
C8 C -0.05102(12) 0.18513(14) 0.85935(7) 0.0196(4) Uani 1 1 d . . . . .
H8A H -0.054639 0.120840 0.879737 0.024 Uiso 1 1 calc R U . . .
H8B H -0.049063 0.157598 0.826908 0.024 Uiso 1 1 calc R U . . .
C9 C -0.13622(12) 0.25727(14) 0.84101(7) 0.0186(4) Uani 1 1 d . . . . .
C10 C -0.22127(12) 0.20979(16) 0.82725(7) 0.0237(4) Uani 1 1 d . . . . .
H10 H -0.226192 0.133151 0.831621 0.028 Uiso 1 1 calc R U . . .
C11 C -0.29873(13) 0.27794(16) 0.80692(7) 0.0275(4) Uani 1 1 d . . . . .
H11 H -0.357033 0.247685 0.796354 0.033 Uiso 1 1 calc R U . . .
C12 C -0.28828(12) 0.39163(16) 0.80252(7) 0.0250(4) Uani 1 1 d . . . . .
H12 H -0.339712 0.438840 0.789062 0.030 Uiso 1 1 calc R U . . .
C13 C -0.20098(12) 0.43552(15) 0.81818(7) 0.0221(4) Uani 1 1 d . . . . .
C14 C -0.18718(14) 0.55910(16) 0.81553(9) 0.0348(5) Uani 1 1 d . . . . .
H14A H -0.171060 0.574120 0.787175 0.052 Uiso 1 1 calc R U . . .
H14B H -0.137966 0.584482 0.850776 0.052 Uiso 1 1 calc R U . . .
H14C H -0.243660 0.597911 0.806922 0.052 Uiso 1 1 calc R U . . .
C15 C 0.04947(13) 0.25889(14) 0.95228(7) 0.0229(4) Uani 1 1 d . . . . .
H15A H 0.087040 0.196317 0.974370 0.027 Uiso 1 1 calc R U . . .
H15B H -0.010291 0.254532 0.950926 0.027 Uiso 1 1 calc R U . . .
C16 C 0.09660(12) 0.36688(15) 0.98000(7) 0.0211(4) Uani 1 1 d . . . . .
C17 C 0.16833(13) 0.37011(17) 1.03397(7) 0.0292(4) Uani 1 1 d . . . . .
H17 H 0.193116 0.304217 1.053868 0.035 Uiso 1 1 calc R U . . .
C18 C 0.20282(14) 0.47365(18) 1.05802(8) 0.0341(5) Uani 1 1 d . . . . .
H18 H 0.252853 0.478313 1.093978 0.041 Uiso 1 1 calc R U . . .
C19 C 0.16248(14) 0.56911(17) 1.02830(8) 0.0327(5) Uani 1 1 d . . . . .
H19 H 0.182686 0.639186 1.044687 0.039 Uiso 1 1 calc R U . . .
C20 C 0.09092(13) 0.56087(15) 0.97332(8) 0.0252(4) Uani 1 1 d . . . . .
C21 C 0.04475(16) 0.66318(16) 0.94009(9) 0.0357(5) Uani 1 1 d . . . . .
H21A H -0.013132 0.675127 0.939635 0.054 Uiso 1 1 calc R U . . .
H21B H 0.033152 0.653309 0.902733 0.054 Uiso 1 1 calc R U . . .
H21C H 0.084510 0.726982 0.956502 0.054 Uiso 1 1 calc R U . . .
C22 C 0.00508(11) 0.54896(13) 0.77200(7) 0.0146(3) Uani 1 1 d . . . . .
C23 C 0.01931(11) 0.43317(13) 0.75155(7) 0.0150(3) Uani 1 1 d . . . . .
C24 C -0.05605(11) 0.41947(13) 0.69091(7) 0.0162(3) Uani 1 1 d . . . . .
C25 C -0.14831(12) 0.41293(16) 0.67915(7) 0.0239(4) Uani 1 1 d . . . . .
H25 H -0.161851 0.414241 0.708079 0.029 Uiso 1 1 calc R U . . .
C26 C -0.21996(13) 0.40452(16) 0.62479(8) 0.0279(4) Uani 1 1 d . . . . .
H26 H -0.281213 0.399311 0.617416 0.033 Uiso 1 1 calc R U . . .
C27 C -0.20070(12) 0.40383(15) 0.58149(7) 0.0234(4) Uani 1 1 d . . . . .
H27 H -0.248695 0.398650 0.544920 0.028 Uiso 1 1 calc R U . . .
C28 C -0.10955(12) 0.41090(14) 0.59309(7) 0.0202(4) Uani 1 1 d . . . . .
H28 H -0.096325 0.411145 0.564030 0.024 Uiso 1 1 calc R U . . .
C29 C -0.03709(12) 0.41768(13) 0.64758(7) 0.0172(3) Uani 1 1 d . . . . .
H29 H 0.024162 0.421003 0.654811 0.021 Uiso 1 1 calc R U . . .
C30 C 0.11955(11) 0.42302(13) 0.76205(6) 0.0152(3) Uani 1 1 d . . . . .
C31 C 0.15839(12) 0.31653(14) 0.76797(7) 0.0211(4) Uani 1 1 d . . . . .
H31 H 0.122351 0.253399 0.763713 0.025 Uiso 1 1 calc R U . . .
C32 C 0.24956(12) 0.30346(15) 0.78006(8) 0.0248(4) Uani 1 1 d . . . . .
H32 H 0.274631 0.231807 0.784613 0.030 Uiso 1 1 calc R U . . .
C33 C 0.30384(12) 0.39588(15) 0.78544(7) 0.0222(4) Uani 1 1 d . . . . .
H33 H 0.365395 0.386898 0.793898 0.027 Uiso 1 1 calc R U . . .
C34 C 0.26568(12) 0.50161(15) 0.77813(7) 0.0206(4) Uani 1 1 d . . . . .
H34 H 0.301308 0.564217 0.780832 0.025 Uiso 1 1 calc R U . . .
C35 C 0.17462(12) 0.51532(14) 0.76678(7) 0.0190(4) Uani 1 1 d . . . . .
H35 H 0.149977 0.587209 0.762270 0.023 Uiso 1 1 calc R U . . .
C36 C 0.40868(11) 0.60839(15) 0.57669(7) 0.0194(4) Uani 1 1 d . . . . .
C37 C 0.43592(11) 0.58348(15) 0.53742(7) 0.0211(4) Uani 1 1 d . . . . .
H37 H 0.453442 0.510289 0.535265 0.025 Uiso 1 1 calc R U . . .
C38 C 0.43801(12) 0.66338(16) 0.50138(7) 0.0249(4) Uani 1 1 d . . . . .
H38 H 0.456531 0.643062 0.475787 0.030 Uiso 1 1 calc R U . . .
C39 C 0.41266(12) 0.77258(16) 0.50354(8) 0.0264(4) Uani 1 1 d . . . . .
H39 H 0.413966 0.826299 0.479520 0.032 Uiso 1 1 calc R U . . .
C40 C 0.38527(12) 0.80150(16) 0.54176(8) 0.0278(4) Uani 1 1 d . . . . .
H40 H 0.368129 0.875027 0.543628 0.033 Uiso 1 1 calc R U . . .
C41 C 0.38337(12) 0.72088(15) 0.57731(7) 0.0247(4) Uani 1 1 d . . . . .
H41 H 0.364563 0.742033 0.602664 0.030 Uiso 1 1 calc R U . . .
C42 C 0.45982(11) 0.56427(14) 0.68361(7) 0.0177(4) Uani 1 1 d . . . . .
C43 C 0.52783(12) 0.64788(15) 0.70031(7) 0.0218(4) Uani 1 1 d . . . . .
H43 H 0.541854 0.677233 0.674117 0.026 Uiso 1 1 calc R U . . .
C44 C 0.57535(12) 0.68903(15) 0.75431(7) 0.0238(4) Uani 1 1 d . . . . .
H44 H 0.619621 0.745183 0.763283 0.029 Uiso 1 1 calc R U . . .
C45 C 0.55755(12) 0.64741(15) 0.79476(7) 0.0224(4) Uani 1 1 d . . . . .
H45 H 0.588427 0.675689 0.830780 0.027 Uiso 1 1 calc R U . . .
C46 C 0.49262(12) 0.56264(15) 0.78028(7) 0.0246(4) Uani 1 1 d . . . . .
H46 H 0.480553 0.531901 0.807028 0.029 Uiso 1 1 calc R U . . .
C47 C 0.44542(12) 0.52317(15) 0.72622(7) 0.0234(4) Uani 1 1 d . . . . .
H47 H 0.401848 0.466358 0.717759 0.028 Uiso 1 1 calc R U . . .
C48 C 0.29511(12) 0.48837(14) 0.60135(7) 0.0187(4) Uani 1 1 d . . . . .
C49 C 0.21844(12) 0.55089(15) 0.56297(7) 0.0220(4) Uani 1 1 d . . . . .
H49 H 0.228454 0.610399 0.544766 0.026 Uiso 1 1 calc R U . . .
C50 C 0.12822(12) 0.52755(17) 0.55104(7) 0.0262(4) Uani 1 1 d . . . . .
H50 H 0.079344 0.570861 0.524934 0.031 Uiso 1 1 calc R U . . .
C51 C 0.10994(12) 0.44067(16) 0.57746(7) 0.0263(4) Uani 1 1 d . . . . .
H51 H 0.049467 0.426151 0.569909 0.032 Uiso 1 1 calc R U . . .
C52 C 0.18318(12) 0.37593(16) 0.61526(7) 0.0252(4) Uani 1 1 d . . . . .
H52 H 0.172536 0.317458 0.633725 0.030 Uiso 1 1 calc R U . . .
C53 C 0.27263(12) 0.39847(14) 0.62557(7) 0.0216(4) Uani 1 1 d . . . . .
H53 H 0.320457 0.351557 0.649859 0.026 Uiso 1 1 calc R U . . .
C54 C 0.45432(12) 0.39768(14) 0.61656(7) 0.0197(4) Uani 1 1 d . . . . .
C55 C 0.40584(13) 0.31291(15) 0.57789(7) 0.0241(4) Uani 1 1 d . . . . .
H55 H 0.343261 0.324038 0.552401 0.029 Uiso 1 1 calc R U . . .
C56 C 0.44748(15) 0.21284(16) 0.57609(8) 0.0303(4) Uani 1 1 d . . . . .
H56 H 0.412649 0.158334 0.549974 0.036 Uiso 1 1 calc R U . . .
C57 C 0.54029(15) 0.19425(16) 0.61292(8) 0.0317(5) Uani 1 1 d . . . . .
H57 H 0.568256 0.126933 0.612281 0.038 Uiso 1 1 calc R U . . .
C58 C 0.59116(14) 0.27675(17) 0.65072(8) 0.0299(4) Uani 1 1 d . . . . .
H58 H 0.654174 0.265804 0.675267 0.036 Uiso 1 1 calc R U . . .
C59 C 0.54866(13) 0.37601(16) 0.65226(7) 0.0248(4) Uani 1 1 d . . . . .
H59 H 0.584416 0.430426 0.678137 0.030 Uiso 1 1 calc R U . . .
B1 B 0.40441(13) 0.51530(16) 0.61913(8) 0.0185(4) Uani 1 1 d . . . . .
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'
Co Co 0.3494 0.9721 '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'
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
O2 Co1 O1 75.78(4) . . ?
O2 Co1 N1 98.95(5) . . ?
O2 Co1 N2 168.15(5) . . ?
O2 Co1 N3 101.71(5) . . ?
O2 Co1 N4 109.58(5) . . ?
O1 Co1 N1 86.38(5) . . ?
O1 Co1 N3 91.85(5) . . ?
O1 Co1 N4 168.46(5) . . ?
N1 Co1 N4 82.71(5) . . ?
N2 Co1 O1 92.38(5) . . ?
N2 Co1 N1 79.45(5) . . ?
N2 Co1 N3 78.87(5) . . ?
N2 Co1 N4 81.97(5) . . ?
N3 Co1 N1 158.16(5) . . ?
N3 Co1 N4 96.88(5) . . ?
C22 O2 Co1 121.38(10) . . ?
Co1 O1 H1 129.8 . . ?
C23 O1 Co1 114.93(9) . . ?
C23 O1 H1 114.8 . . ?
C2 N1 Co1 130.92(12) . . ?
C6 N1 Co1 110.75(11) . . ?
C6 N1 C2 118.13(15) . . ?
C7 N2 Co1 107.71(10) . . ?
C7 N2 C15 111.88(13) . . ?
C8 N2 Co1 107.68(10) . . ?
C8 N2 C7 111.02(13) . . ?
C8 N2 C15 110.52(13) . . ?
C15 N2 Co1 107.85(10) . . ?
C9 N3 Co1 112.47(11) . . ?
C9 N3 C13 118.18(15) . . ?
C13 N3 Co1 129.35(12) . . ?
C16 N4 Co1 106.57(11) . . ?
C20 N4 Co1 127.77(11) . . ?
C20 N4 C16 118.03(15) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 119.10(15) . . ?
N1 C2 C3 120.56(17) . . ?
C3 C2 C1 120.33(16) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.82(18) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.75(18) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.46(18) . . ?
C6 C5 H5 120.8 . . ?
N1 C6 C5 123.14(16) . . ?
N1 C6 C7 118.04(15) . . ?
C5 C6 C7 118.68(16) . . ?
N2 C7 C6 112.97(14) . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N2 C8 H8A 109.4 . . ?
N2 C8 H8B 109.4 . . ?
N2 C8 C9 111.23(13) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
N3 C9 C8 116.45(14) . . ?
N3 C9 C10 122.67(16) . . ?
C10 C9 C8 120.82(15) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.91(17) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.90(17) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.93(17) . . ?
C13 C12 H12 120.0 . . ?
N3 C13 C12 121.36(17) . . ?
N3 C13 C14 117.62(16) . . ?
C12 C13 C14 121.02(16) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.1 . . ?
N2 C15 H15B 109.1 . . ?
N2 C15 C16 112.58(13) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
N4 C16 C15 114.97(15) . . ?
N4 C16 C17 122.95(17) . . ?
C17 C16 C15 122.01(16) . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.49(18) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.27(18) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.73(18) . . ?
C20 C19 H19 120.1 . . ?
N4 C20 C19 121.26(17) . . ?
N4 C20 C21 117.70(17) . . ?
C19 C20 C21 121.03(17) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 C23 118.03(13) . . ?
O3 C22 O2 125.19(15) . . ?
O3 C22 C23 116.77(14) . . ?
O1 C23 C22 105.74(12) . . ?
O1 C23 C24 108.31(12) . . ?
O1 C23 C30 109.68(12) . . ?
C24 C23 C22 107.89(13) . . ?
C24 C23 C30 114.76(13) . . ?
C30 C23 C22 110.05(13) . . ?
C25 C24 C23 117.94(14) . . ?
C29 C24 C23 122.97(14) . . ?
C29 C24 C25 119.04(15) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.59(16) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.17(17) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.25(16) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 120.97(16) . . ?
C29 C28 H28 119.5 . . ?
C24 C29 C28 119.97(16) . . ?
C24 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C23 118.92(14) . . ?
C35 C30 C23 123.24(14) . . ?
C35 C30 C31 117.83(15) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.97(16) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.55(17) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.20(16) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.50(16) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 120.91(16) . . ?
C34 C35 H35 119.5 . . ?
C37 C36 C41 115.04(16) . . ?
C37 C36 B1 123.74(15) . . ?
C41 C36 B1 121.22(15) . . ?
C36 C37 H37 118.6 . . ?
C38 C37 C36 122.84(17) . . ?
C38 C37 H37 118.6 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.06(17) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.31(17) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 119.95(18) . . ?
C41 C40 H40 120.0 . . ?
C36 C41 H41 118.6 . . ?
C40 C41 C36 122.81(17) . . ?
C40 C41 H41 118.6 . . ?
C43 C42 C47 114.37(15) . . ?
C43 C42 B1 122.30(15) . . ?
C47 C42 B1 123.29(15) . . ?
C42 C43 H43 118.5 . . ?
C44 C43 C42 122.91(16) . . ?
C44 C43 H43 118.5 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.67(16) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.9 . . ?
C44 C45 C46 118.19(16) . . ?
C46 C45 H45 120.9 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.39(16) . . ?
C47 C46 H46 119.8 . . ?
C42 C47 H47 118.3 . . ?
C46 C47 C42 123.43(16) . . ?
C46 C47 H47 118.3 . . ?
C49 C48 C53 114.46(16) . . ?
C49 C48 B1 124.75(15) . . ?
C53 C48 B1 120.79(15) . . ?
C48 C49 H49 118.7 . . ?
C50 C49 C48 122.57(17) . . ?
C50 C49 H49 118.7 . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.84(17) . . ?
C51 C50 H50 119.6 . . ?
C50 C51 H51 120.6 . . ?
C52 C51 C50 118.72(17) . . ?
C52 C51 H51 120.6 . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.69(17) . . ?
C53 C52 H52 120.2 . . ?
C48 C53 H53 118.2 . . ?
C52 C53 C48 123.63(17) . . ?
C52 C53 H53 118.2 . . ?
C55 C54 B1 122.50(15) . . ?
C59 C54 C55 115.17(16) . . ?
C59 C54 B1 122.33(16) . . ?
C54 C55 H55 118.7 . . ?
C56 C55 C54 122.64(18) . . ?
C56 C55 H55 118.7 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.09(18) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.4 . . ?
C56 C57 C58 119.12(17) . . ?
C58 C57 H57 120.4 . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.20(18) . . ?
C59 C58 H58 119.9 . . ?
C54 C59 H59 118.6 . . ?
C58 C59 C54 122.74(18) . . ?
C58 C59 H59 118.6 . . ?
C36 B1 C42 109.58(14) . . ?
C36 B1 C48 110.09(13) . . ?
C36 B1 C54 110.29(14) . . ?
C48 B1 C42 109.42(13) . . ?
C54 B1 C42 108.85(13) . . ?
C54 B1 C48 108.58(14) . . ?
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
Co1 O2 2.0111(11) . ?
Co1 O1 2.1631(11) . ?
Co1 N1 2.2032(14) . ?
Co1 N2 2.1188(14) . ?
Co1 N3 2.1713(14) . ?
Co1 N4 2.2249(14) . ?
O2 C22 1.2662(19) . ?
O3 C22 1.2391(19) . ?
O1 H1 0.8382 . ?
O1 C23 1.4418(18) . ?
N1 C2 1.356(2) . ?
N1 C6 1.350(2) . ?
N2 C7 1.480(2) . ?
N2 C8 1.478(2) . ?
N2 C15 1.485(2) . ?
N3 C9 1.352(2) . ?
N3 C13 1.354(2) . ?
N4 C16 1.355(2) . ?
N4 C20 1.347(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.498(3) . ?
C2 C3 1.383(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(2) . ?
C6 C7 1.501(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.507(2) . ?
C9 C10 1.382(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(3) . ?
C13 C14 1.497(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.504(2) . ?
C16 C17 1.375(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.369(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.395(3) . ?
C20 C21 1.491(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.552(2) . ?
C23 C24 1.527(2) . ?
C23 C30 1.538(2) . ?
C24 C25 1.394(2) . ?
C24 C29 1.379(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.378(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.390(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.395(2) . ?
C30 C35 1.392(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.396(2) . ?
C36 C41 1.407(2) . ?
C36 B1 1.641(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.390(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.377(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.381(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.385(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.399(2) . ?
C42 C47 1.399(2) . ?
C42 B1 1.658(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.389(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.380(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.381(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.384(2) . ?
C47 H47 0.9300 . ?
C48 C49 1.400(2) . ?
C48 C53 1.406(2) . ?
C48 B1 1.651(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.386(2) . ?
C50 H50 0.9300 . ?
C50 C51 1.383(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.380(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.385(2) . ?
C53 H53 0.9300 . ?
C54 C55 1.400(3) . ?
C54 C59 1.398(2) . ?
C54 B1 1.645(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.390(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.378(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.378(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.387(3) . ?
C59 H59 0.9300 . ?
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
Co1 O2 C22 O3 -175.67(12) . . . . ?
Co1 O2 C22 C23 3.35(18) . . . . ?
Co1 O1 C23 C22 -20.81(14) . . . . ?
Co1 O1 C23 C24 -136.24(10) . . . . ?
Co1 O1 C23 C30 97.82(12) . . . . ?
Co1 N1 C2 C1 10.7(2) . . . . ?
Co1 N1 C2 C3 -170.59(12) . . . . ?
Co1 N1 C6 C5 173.08(14) . . . . ?
Co1 N1 C6 C7 -2.58(18) . . . . ?
Co1 N2 C7 C6 35.39(16) . . . . ?
Co1 N2 C8 C9 -39.46(15) . . . . ?
Co1 N2 C15 C16 -30.21(17) . . . . ?
Co1 N3 C9 C8 -2.52(17) . . . . ?
Co1 N3 C9 C10 -179.78(13) . . . . ?
Co1 N3 C13 C12 178.13(12) . . . . ?
Co1 N3 C13 C14 -2.2(2) . . . . ?
Co1 N4 C16 C15 -36.49(16) . . . . ?
Co1 N4 C16 C17 146.51(15) . . . . ?
Co1 N4 C20 C19 -141.08(15) . . . . ?
Co1 N4 C20 C21 40.0(2) . . . . ?
O2 C22 C23 O1 12.14(18) . . . . ?
O2 C22 C23 C24 127.86(15) . . . . ?
O2 C22 C23 C30 -106.24(15) . . . . ?
O3 C22 C23 O1 -168.76(13) . . . . ?
O3 C22 C23 C24 -53.04(18) . . . . ?
O3 C22 C23 C30 72.86(17) . . . . ?
O1 C23 C24 C25 48.86(19) . . . . ?
O1 C23 C24 C29 -133.71(15) . . . . ?
O1 C23 C30 C31 38.80(19) . . . . ?
O1 C23 C30 C35 -140.26(15) . . . . ?
N1 C2 C3 C4 -2.0(3) . . . . ?
N1 C6 C7 N2 -22.4(2) . . . . ?
N2 C8 C9 N3 28.6(2) . . . . ?
N2 C8 C9 C10 -154.13(15) . . . . ?
N2 C15 C16 N4 47.7(2) . . . . ?
N2 C15 C16 C17 -135.30(17) . . . . ?
N3 C9 C10 C11 1.7(3) . . . . ?
N4 C16 C17 C18 2.2(3) . . . . ?
C1 C2 C3 C4 176.65(18) . . . . ?
C2 N1 C6 C5 -2.4(2) . . . . ?
C2 N1 C6 C7 -178.04(14) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C3 C4 C5 C6 2.7(3) . . . . ?
C4 C5 C6 N1 -0.9(3) . . . . ?
C4 C5 C6 C7 174.76(17) . . . . ?
C5 C6 C7 N2 161.79(15) . . . . ?
C6 N1 C2 C1 -174.89(15) . . . . ?
C6 N1 C2 C3 3.8(2) . . . . ?
C7 N2 C8 C9 -157.14(13) . . . . ?
C7 N2 C15 C16 88.06(17) . . . . ?
C8 N2 C7 C6 153.05(14) . . . . ?
C8 N2 C15 C16 -147.68(15) . . . . ?
C8 C9 C10 C11 -175.45(15) . . . . ?
C9 N3 C13 C12 -1.8(2) . . . . ?
C9 N3 C13 C14 177.86(16) . . . . ?
C9 C10 C11 C12 -1.9(3) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C11 C12 C13 N3 1.6(3) . . . . ?
C11 C12 C13 C14 -178.05(18) . . . . ?
C13 N3 C9 C8 177.40(14) . . . . ?
C13 N3 C9 C10 0.1(2) . . . . ?
C15 N2 C7 C6 -82.97(17) . . . . ?
C15 N2 C8 C9 78.11(17) . . . . ?
C15 C16 C17 C18 -174.63(17) . . . . ?
C16 N4 C20 C19 4.1(2) . . . . ?
C16 N4 C20 C21 -174.81(16) . . . . ?
C16 C17 C18 C19 2.4(3) . . . . ?
C17 C18 C19 C20 -3.6(3) . . . . ?
C18 C19 C20 N4 0.3(3) . . . . ?
C18 C19 C20 C21 179.20(18) . . . . ?
C20 N4 C16 C15 171.58(15) . . . . ?
C20 N4 C16 C17 -5.4(3) . . . . ?
C22 C23 C24 C25 -65.17(18) . . . . ?
C22 C23 C24 C29 112.27(17) . . . . ?
C22 C23 C30 C31 154.73(15) . . . . ?
C22 C23 C30 C35 -24.3(2) . . . . ?
C23 C24 C25 C26 177.68(16) . . . . ?
C23 C24 C29 C28 -176.59(15) . . . . ?
C23 C30 C31 C32 -176.90(15) . . . . ?
C23 C30 C35 C34 177.80(15) . . . . ?
C24 C23 C30 C31 -83.37(18) . . . . ?
C24 C23 C30 C35 97.57(18) . . . . ?
C24 C25 C26 C27 -0.8(3) . . . . ?
C25 C24 C29 C28 0.8(2) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C27 C28 C29 C24 -1.2(3) . . . . ?
C29 C24 C25 C26 0.1(3) . . . . ?
C30 C23 C24 C25 171.77(15) . . . . ?
C30 C23 C24 C29 -10.8(2) . . . . ?
C30 C31 C32 C33 -1.3(3) . . . . ?
C31 C30 C35 C34 -1.3(2) . . . . ?
C31 C32 C33 C34 -0.5(3) . . . . ?
C32 C33 C34 C35 1.5(3) . . . . ?
C33 C34 C35 C30 -0.6(3) . . . . ?
C35 C30 C31 C32 2.2(2) . . . . ?
C36 C37 C38 C39 0.1(3) . . . . ?
C37 C36 C41 C40 -0.1(3) . . . . ?
C37 C36 B1 C42 130.22(16) . . . . ?
C37 C36 B1 C48 -109.40(18) . . . . ?
C37 C36 B1 C54 10.4(2) . . . . ?
C37 C38 C39 C40 0.0(3) . . . . ?
C38 C39 C40 C41 -0.1(3) . . . . ?
C39 C40 C41 C36 0.2(3) . . . . ?
C41 C36 C37 C38 -0.1(2) . . . . ?
C41 C36 B1 C42 -50.5(2) . . . . ?
C41 C36 B1 C48 69.8(2) . . . . ?
C41 C36 B1 C54 -170.35(15) . . . . ?
C42 C43 C44 C45 0.6(3) . . . . ?
C43 C42 C47 C46 1.2(3) . . . . ?
C43 C42 B1 C36 -22.7(2) . . . . ?
C43 C42 B1 C48 -143.52(16) . . . . ?
C43 C42 B1 C54 97.97(18) . . . . ?
C43 C44 C45 C46 1.2(3) . . . . ?
C44 C45 C46 C47 -1.6(3) . . . . ?
C45 C46 C47 C42 0.4(3) . . . . ?
C47 C42 C43 C44 -1.7(3) . . . . ?
C47 C42 B1 C36 159.74(15) . . . . ?
C47 C42 B1 C48 39.0(2) . . . . ?
C47 C42 B1 C54 -79.57(19) . . . . ?
C48 C49 C50 C51 0.7(3) . . . . ?
C49 C48 C53 C52 -3.5(2) . . . . ?
C49 C48 B1 C36 -11.5(2) . . . . ?
C49 C48 B1 C42 109.01(18) . . . . ?
C49 C48 B1 C54 -132.31(17) . . . . ?
C49 C50 C51 C52 -1.3(3) . . . . ?
C50 C51 C52 C53 -0.5(3) . . . . ?
C51 C52 C53 C48 3.0(3) . . . . ?
C53 C48 C49 C50 1.6(2) . . . . ?
C53 C48 B1 C36 169.61(15) . . . . ?
C53 C48 B1 C42 -69.91(19) . . . . ?
C53 C48 B1 C54 48.8(2) . . . . ?
C54 C55 C56 C57 -0.6(3) . . . . ?
C55 C54 C59 C58 -1.6(3) . . . . ?
C55 C54 B1 C36 -87.50(19) . . . . ?
C55 C54 B1 C42 152.24(15) . . . . ?
C55 C54 B1 C48 33.2(2) . . . . ?
C55 C56 C57 C58 -1.0(3) . . . . ?
C56 C57 C58 C59 1.4(3) . . . . ?
C57 C58 C59 C54 0.0(3) . . . . ?
C59 C54 C55 C56 1.9(2) . . . . ?
C59 C54 B1 C36 91.40(19) . . . . ?
C59 C54 B1 C42 -28.8(2) . . . . ?
C59 C54 B1 C48 -147.89(15) . . . . ?
B1 C36 C37 C38 179.21(16) . . . . ?
B1 C36 C41 C40 -179.38(16) . . . . ?
B1 C42 C43 C44 -179.44(16) . . . . ?
B1 C42 C47 C46 178.94(16) . . . . ?
B1 C48 C49 C50 -177.40(16) . . . . ?
B1 C48 C53 C52 175.57(16) . . . . ?
B1 C54 C55 C56 -179.13(16) . . . . ?
B1 C54 C59 C58 179.44(16) . . . . ?
