#------------------------------------------------------------------------------
#$Date: 2025-08-06 01:04:50 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/89/7718949.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_7718949
loop_
_publ_author_name
'Noor, Sadia'
'Stegman, Samantha'
'Palmer, Jacob B.'
'Dolinar, Brian S.'
_publ_section_title
;
 Unquenched orbital angular momentum in quasi-linear two-coordinate
 transition metal complexes featuring sterically bulky carbazole ligands.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11495
_journal_page_last               11499
_journal_paper_doi               10.1039/d5dt00782h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C92 H88 Co N2'
_chemical_formula_sum            'C92 H88 Co N2'
_chemical_formula_weight         1280.57
_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
_audit_creation_date             2023-02-21
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-03-19 deposited with the CCDC.	2025-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                98.4740(10)
_cell_angle_beta                 101.7690(10)
_cell_angle_gamma                95.3740(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0213(5)
_cell_length_b                   12.5284(4)
_cell_length_c                   24.5267(10)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.44
_cell_volume                     3547.5(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'PHOTON II CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'Triumph Monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_unetI/netI     0.1172
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43584
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.393
_diffrn_reflns_theta_min         2.109
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'sealed tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.9979
_exptl_absorpt_correction_T_min  0.9391
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0762 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.9411.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1362
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         14510
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0470P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8675
_reflns_number_total             14510
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00782h2.cif
_cod_data_source_block           2-Co
_cod_depositor_comments
'Adding full bibliography for 7718947--7718950.cif.'
_cod_database_code               7718949
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C76 \\sim C77 \\sim C78 \\sim C79 \\sim C76A \\sim C77A \\sim C78A \\sim C79A:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C26 \\sim C27 \\sim C28 \\sim C29 \\sim C26A \\sim C27A \\sim C28A \\sim C29A:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
3. Same fragment restrains
{C26A, C27A, C28A, C29A} sigma for 1-2: 0.01, 1-3: 0.02
{C76, C77, C78, C79} sigma for 1-2: 0.01, 1-3: 0.02
{C76A, C77A, C78A, C79A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C26, C27, C28, C29}
4. Others
 Sof(C26A)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=Sof(H28D)=
 Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(1)
 Sof(C26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(C76A)=Sof(C77A)=Sof(H77D)=Sof(H77E)=Sof(H77F)=Sof(C78A)=Sof(H78D)=
 Sof(H78E)=Sof(H78F)=Sof(C79A)=Sof(H79D)=Sof(H79E)=Sof(H79F)=1-FVAR(2)
 Sof(C76)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C78)=Sof(H78A)=Sof(H78B)=
 Sof(H78C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C34(H34), C59(H59), C80(H80)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C10(H10), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C36(H36), C37(H37),
  C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45),
 C46(H46), C49(H49), C51(H51), C54(H54), C56(H56), C61(H61), C62(H62), C63(H63),
  C64(H64), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71),
 C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C88(H88), C89(H89), C90(H90),
  C91(H91), C92(H92)
5.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C73(H73A,H73B,
 H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C),
 C79(H79A,H79B,H79C), C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F), C29A(H29D,
 H29E,H29F), C77A(H77D,H77E,H77F), C78A(H78D,H78E,H78F), C79A(H79D,H79E,H79F)
;
_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
Co1 Co 0.50479(3) 0.76489(3) 0.75007(2) 0.01986(11) Uani 1 1 d . . . . .
N1 N 0.45100(19) 0.71071(17) 0.67095(9) 0.0190(5) Uani 1 1 d . . . . .
N2 N 0.4513(2) 0.77564(17) 0.82011(9) 0.0183(5) Uani 1 1 d . . . . .
C1 C 0.3798(2) 0.7682(2) 0.63565(12) 0.0204(6) Uani 1 1 d . . . . .
C2 C 0.2845(3) 0.8200(2) 0.64481(11) 0.0233(6) Uani 1 1 d . . . . .
C3 C 0.2403(3) 0.8822(2) 0.60497(12) 0.0292(7) Uani 1 1 d . . . . .
H3 H 0.180048 0.922452 0.612076 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2783(3) 0.8899(3) 0.55488(13) 0.0296(7) Uani 1 1 d . . . . .
C5 C 0.3625(3) 0.8275(2) 0.54367(12) 0.0256(7) Uani 1 1 d . . . . .
H5 H 0.385219 0.824464 0.508643 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4138(2) 0.7691(2) 0.58388(11) 0.0209(6) Uani 1 1 d . . . . .
C7 C 0.5057(2) 0.7036(2) 0.58456(11) 0.0204(6) Uani 1 1 d . . . . .
C8 C 0.5686(2) 0.6737(2) 0.54418(12) 0.0225(6) Uani 1 1 d . . . . .
H8 H 0.552857 0.698103 0.508835 0.027 Uiso 1 1 calc R U . . .
C9 C 0.6539(2) 0.6086(2) 0.55582(11) 0.0205(6) Uani 1 1 d . . . . .
C10 C 0.6735(2) 0.5752(2) 0.60906(11) 0.0206(6) Uani 1 1 d . . . . .
H10 H 0.732225 0.530531 0.617321 0.025 Uiso 1 1 calc R U . . .
C11 C 0.6124(2) 0.6036(2) 0.65018(11) 0.0194(6) Uani 1 1 d . . . . .
C12 C 0.5263(2) 0.6694(2) 0.63793(11) 0.0182(6) Uani 1 1 d . . . . .
C13 C 0.2241(2) 0.7949(2) 0.69149(12) 0.0239(7) Uani 1 1 d . . . . .
H13 H 0.284858 0.795446 0.726146 0.029 Uiso 1 1 calc R U . . .
C14 C 0.1434(3) 0.8763(2) 0.70733(12) 0.0248(7) Uani 1 1 d . . . . .
C15 C 0.1699(3) 0.9428(2) 0.75960(13) 0.0305(7) Uani 1 1 d . . . . .
H15 H 0.240883 0.941848 0.784905 0.037 Uiso 1 1 calc R U . . .
C16 C 0.0923(3) 1.0120(3) 0.77551(15) 0.0396(9) Uani 1 1 d . . . . .
H16 H 0.110145 1.056070 0.811903 0.048 Uiso 1 1 calc R U . . .
C17 C -0.0087(3) 1.0161(3) 0.73893(16) 0.0412(9) Uani 1 1 d . . . . .
H17 H -0.060483 1.063741 0.749586 0.049 Uiso 1 1 calc R U . . .
C18 C -0.0353(3) 0.9507(3) 0.68637(15) 0.0375(8) Uani 1 1 d . . . . .
H18 H -0.104990 0.954426 0.660623 0.045 Uiso 1 1 calc R U . . .
C19 C 0.0385(3) 0.8802(3) 0.67108(13) 0.0301(7) Uani 1 1 d . . . . .
H19 H 0.017786 0.833628 0.635385 0.036 Uiso 1 1 calc R U . . .
C20 C 0.1569(2) 0.6811(2) 0.67559(12) 0.0234(6) Uani 1 1 d . . . . .
C21 C 0.1190(3) 0.6328(2) 0.71722(13) 0.0267(7) Uani 1 1 d . . . . .
H21 H 0.139564 0.669304 0.755340 0.032 Uiso 1 1 calc R U . . .
C22 C 0.0520(3) 0.5330(3) 0.70416(13) 0.0322(7) Uani 1 1 d . . . . .
H22 H 0.027668 0.501148 0.733281 0.039 Uiso 1 1 calc R U . . .
C23 C 0.0203(3) 0.4790(3) 0.64884(14) 0.0329(8) Uani 1 1 d . . . . .
H23 H -0.026875 0.410848 0.639633 0.039 Uiso 1 1 calc R U . . .
C24 C 0.0580(3) 0.5256(3) 0.60725(13) 0.0332(8) Uani 1 1 d . . . . .
H24 H 0.037346 0.488658 0.569226 0.040 Uiso 1 1 calc R U . . .
C25 C 0.1256(3) 0.6257(2) 0.62027(13) 0.0283(7) Uani 1 1 d . . . . .
H25 H 0.150793 0.656673 0.591095 0.034 Uiso 1 1 calc R U . . .
C30 C 0.7280(3) 0.5763(2) 0.51379(12) 0.0257(7) Uani 1 1 d . . . . .
C31 C 0.7623(3) 0.4619(2) 0.51750(13) 0.0304(7) Uani 1 1 d . . . . .
H31A H 0.809478 0.461842 0.555136 0.046 Uiso 1 1 calc R U . . .
H31B H 0.806114 0.441609 0.488822 0.046 Uiso 1 1 calc R U . . .
H31C H 0.693182 0.409471 0.510920 0.046 Uiso 1 1 calc R U . . .
C32 C 0.8364(3) 0.6594(3) 0.52784(14) 0.0362(8) Uani 1 1 d . . . . .
H32A H 0.880449 0.656655 0.565794 0.054 Uiso 1 1 calc R U . . .
H32B H 0.814575 0.732607 0.526508 0.054 Uiso 1 1 calc R U . . .
H32C H 0.883264 0.642120 0.500180 0.054 Uiso 1 1 calc R U . . .
C33 C 0.6638(3) 0.5751(3) 0.45295(12) 0.0379(8) Uani 1 1 d . . . . .
H33A H 0.708112 0.543532 0.426673 0.057 Uiso 1 1 calc R U . . .
H33B H 0.653346 0.649688 0.447359 0.057 Uiso 1 1 calc R U . . .
H33C H 0.588724 0.531314 0.445881 0.057 Uiso 1 1 calc R U . . .
C34 C 0.6406(2) 0.5618(2) 0.70601(11) 0.0189(6) Uani 1 1 d . . . . .
H34 H 0.568614 0.556766 0.720430 0.023 Uiso 1 1 calc R U . . .
C35 C 0.7287(2) 0.6423(2) 0.74990(12) 0.0203(6) Uani 1 1 d . . . . .
C36 C 0.8293(2) 0.6886(2) 0.73743(12) 0.0219(6) Uani 1 1 d . . . . .
H36 H 0.842920 0.670497 0.700569 0.026 Uiso 1 1 calc R U . . .
C37 C 0.9090(3) 0.7606(2) 0.77837(13) 0.0265(7) Uani 1 1 d . . . . .
H37 H 0.977196 0.790894 0.769437 0.032 Uiso 1 1 calc R U . . .
C38 C 0.8903(3) 0.7890(2) 0.83243(13) 0.0284(7) Uani 1 1 d . . . . .
H38 H 0.944447 0.839452 0.860181 0.034 Uiso 1 1 calc R U . . .
C39 C 0.7917(3) 0.7429(2) 0.84538(12) 0.0264(7) Uani 1 1 d . . . . .
H39 H 0.778846 0.760850 0.882398 0.032 Uiso 1 1 calc R U . . .
C40 C 0.7120(3) 0.6709(2) 0.80476(11) 0.0228(6) Uani 1 1 d . . . . .
H40 H 0.644572 0.640167 0.814218 0.027 Uiso 1 1 calc R U . . .
C41 C 0.6745(2) 0.4460(2) 0.69727(11) 0.0209(6) Uani 1 1 d . . . . .
C42 C 0.7786(3) 0.4199(2) 0.72353(12) 0.0247(7) Uani 1 1 d . . . . .
H42 H 0.832173 0.474519 0.749101 0.030 Uiso 1 1 calc R U . . .
C43 C 0.8062(3) 0.3141(2) 0.71297(13) 0.0300(7) Uani 1 1 d . . . . .
H43 H 0.878264 0.297071 0.731333 0.036 Uiso 1 1 calc R U . . .
C44 C 0.7296(3) 0.2350(2) 0.67624(14) 0.0346(8) Uani 1 1 d . . . . .
H44 H 0.748575 0.163125 0.668692 0.042 Uiso 1 1 calc R U . . .
C45 C 0.6248(3) 0.2600(2) 0.65025(13) 0.0364(8) Uani 1 1 d . . . . .
H45 H 0.571152 0.204966 0.625027 0.044 Uiso 1 1 calc R U . . .
C46 C 0.5970(3) 0.3644(2) 0.66053(13) 0.0289(7) Uani 1 1 d . . . . .
H46 H 0.524427 0.380683 0.642373 0.035 Uiso 1 1 calc R U . . .
C47 C 0.3630(2) 0.7098(2) 0.83427(11) 0.0188(6) Uani 1 1 d . . . . .
C48 C 0.3332(2) 0.5967(2) 0.82195(11) 0.0190(6) Uani 1 1 d . . . . .
C49 C 0.2442(2) 0.5534(2) 0.84384(11) 0.0196(6) Uani 1 1 d . . . . .
H49 H 0.221887 0.476974 0.834765 0.024 Uiso 1 1 calc R U . . .
C50 C 0.1851(2) 0.6151(2) 0.87849(11) 0.0205(6) Uani 1 1 d . . . . .
C51 C 0.2167(2) 0.7270(2) 0.89072(11) 0.0215(6) Uani 1 1 d . . . . .
H51 H 0.178456 0.771520 0.913744 0.026 Uiso 1 1 calc R U . . .
C52 C 0.3045(2) 0.7737(2) 0.86913(11) 0.0202(6) Uani 1 1 d . . . . .
C53 C 0.3625(2) 0.8835(2) 0.87993(11) 0.0201(6) Uani 1 1 d . . . . .
C54 C 0.3480(3) 0.9787(2) 0.91350(12) 0.0250(7) Uani 1 1 d . . . . .
H54 H 0.286496 0.979695 0.932461 0.030 Uiso 1 1 calc R U . . .
C55 C 0.4244(3) 1.0723(2) 0.91903(12) 0.0264(7) Uani 1 1 d . . . . .
C56 C 0.5159(3) 1.0656(2) 0.89225(12) 0.0245(7) Uani 1 1 d . . . . .
H56 H 0.569725 1.128747 0.897269 0.029 Uiso 1 1 calc R U . . .
C57 C 0.5329(2) 0.9722(2) 0.85883(11) 0.0213(6) Uani 1 1 d . . . . .
C58 C 0.4516(2) 0.8801(2) 0.85120(11) 0.0191(6) Uani 1 1 d . . . . .
C59 C 0.4033(2) 0.5218(2) 0.79218(11) 0.0196(6) Uani 1 1 d . . . . .
H59 H 0.437026 0.564277 0.766672 0.024 Uiso 1 1 calc R U . . .
C60 C 0.3342(3) 0.4197(2) 0.75478(13) 0.0270(7) Uani 1 1 d . . . . .
C61 C 0.2957(3) 0.4155(3) 0.69772(14) 0.0354(8) Uani 1 1 d . . . . .
H61 H 0.311136 0.477422 0.681006 0.043 Uiso 1 1 calc R U . . .
C62 C 0.2335(3) 0.3193(3) 0.66400(16) 0.0518(11) Uani 1 1 d . . . . .
H62 H 0.205856 0.316527 0.624599 0.062 Uiso 1 1 calc R U . . .
C63 C 0.2127(4) 0.2288(3) 0.6884(2) 0.0666(14) Uani 1 1 d . . . . .
H63 H 0.171959 0.163333 0.665681 0.080 Uiso 1 1 calc R U . . .
C64 C 0.2506(4) 0.2338(3) 0.7450(2) 0.0697(14) Uani 1 1 d . . . . .
H64 H 0.234761 0.172008 0.761731 0.084 Uiso 1 1 calc R U . . .
C65 C 0.3111(3) 0.3267(3) 0.77781(16) 0.0451(9) Uani 1 1 d . . . . .
H65 H 0.338153 0.328182 0.817151 0.054 Uiso 1 1 calc R U . . .
C66 C 0.5045(3) 0.4932(2) 0.83417(12) 0.0236(6) Uani 1 1 d . . . . .
C67 C 0.5715(3) 0.4162(2) 0.81506(13) 0.0294(7) Uani 1 1 d . . . . .
H67 H 0.551779 0.380493 0.776808 0.035 Uiso 1 1 calc R U . . .
C68 C 0.6657(3) 0.3920(3) 0.85123(14) 0.0381(8) Uani 1 1 d . . . . .
H68 H 0.710623 0.340108 0.837508 0.046 Uiso 1 1 calc R U . . .
C69 C 0.6957(3) 0.4417(3) 0.90696(14) 0.0434(9) Uani 1 1 d . . . . .
H69 H 0.760685 0.424211 0.931611 0.052 Uiso 1 1 calc R U . . .
C70 C 0.6306(3) 0.5169(3) 0.92665(14) 0.0407(9) Uani 1 1 d . . . . .
H70 H 0.650721 0.551510 0.965103 0.049 Uiso 1 1 calc R U . . .
C71 C 0.5353(3) 0.5428(2) 0.89040(12) 0.0293(7) Uani 1 1 d . . . . .
H71 H 0.491058 0.594949 0.904429 0.035 Uiso 1 1 calc R U . . .
C72 C 0.0920(3) 0.5570(2) 0.90251(12) 0.0236(6) Uani 1 1 d . . . . .
C73 C 0.1415(3) 0.4670(2) 0.93222(13) 0.0335(8) Uani 1 1 d . . . . .
H73A H 0.165449 0.413781 0.904876 0.050 Uiso 1 1 calc R U . . .
H73B H 0.082863 0.430738 0.948164 0.050 Uiso 1 1 calc R U . . .
H73C H 0.207728 0.498867 0.962631 0.050 Uiso 1 1 calc R U . . .
C74 C -0.0090(3) 0.5065(2) 0.85374(13) 0.0300(7) Uani 1 1 d . . . . .
H74A H -0.038687 0.563643 0.833709 0.045 Uiso 1 1 calc R U . . .
H74B H -0.069655 0.471272 0.868780 0.045 Uiso 1 1 calc R U . . .
H74C H 0.016700 0.452410 0.827529 0.045 Uiso 1 1 calc R U . . .
C75 C 0.0491(3) 0.6345(2) 0.94531(13) 0.0314(7) Uani 1 1 d . . . . .
H75A H 0.113097 0.666112 0.976985 0.047 Uiso 1 1 calc R U . . .
H75B H -0.010031 0.594358 0.959326 0.047 Uiso 1 1 calc R U . . .
H75C H 0.016792 0.692672 0.927125 0.047 Uiso 1 1 calc R U . . .
C80 C 0.6347(2) 0.9629(2) 0.83191(12) 0.0227(6) Uani 1 1 d . . . . .
H80 H 0.658188 0.889697 0.836715 0.027 Uiso 1 1 calc R U . . .
C81 C 0.7403(3) 1.0442(2) 0.86004(13) 0.0258(7) Uani 1 1 d . . . . .
C82 C 0.7980(3) 1.0360(3) 0.91429(14) 0.0381(8) Uani 1 1 d . . . . .
H82 H 0.768562 0.982727 0.933269 0.046 Uiso 1 1 calc R U . . .
C83 C 0.8975(3) 1.1042(3) 0.94103(15) 0.0455(9) Uani 1 1 d . . . . .
H83 H 0.936194 1.096712 0.977845 0.055 Uiso 1 1 calc R U . . .
C84 C 0.9405(3) 1.1829(3) 0.91451(16) 0.0408(9) Uani 1 1 d . . . . .
H84 H 1.008577 1.229961 0.932895 0.049 Uiso 1 1 calc R U . . .
C85 C 0.8839(3) 1.1927(2) 0.86106(15) 0.0376(8) Uani 1 1 d . . . . .
H85 H 0.912753 1.247368 0.842727 0.045 Uiso 1 1 calc R U . . .
C86 C 0.7846(3) 1.1231(2) 0.83361(13) 0.0282(7) Uani 1 1 d . . . . .
H86 H 0.747075 1.129898 0.796478 0.034 Uiso 1 1 calc R U . . .
C87 C 0.6002(3) 0.9596(2) 0.76817(12) 0.0239(7) Uani 1 1 d . . . . .
C88 C 0.6660(3) 0.9088(2) 0.73353(13) 0.0257(7) Uani 1 1 d . . . . .
H88 H 0.724099 0.868345 0.748953 0.031 Uiso 1 1 calc R U . . .
C89 C 0.6462(3) 0.9175(2) 0.67616(13) 0.0307(7) Uani 1 1 d . . . . .
H89 H 0.690224 0.882202 0.652590 0.037 Uiso 1 1 calc R U . . .
C90 C 0.5630(3) 0.9773(2) 0.65391(13) 0.0322(8) Uani 1 1 d . . . . .
H90 H 0.550784 0.984304 0.615169 0.039 Uiso 1 1 calc R U . . .
C91 C 0.4968(3) 1.0274(2) 0.68804(14) 0.0334(8) Uani 1 1 d . . . . .
H91 H 0.438983 1.068058 0.672466 0.040 Uiso 1 1 calc R U . . .
C92 C 0.5151(3) 1.0182(2) 0.74453(12) 0.0281(7) Uani 1 1 d . . . . .
H92 H 0.469167 1.052018 0.767518 0.034 Uiso 1 1 calc R U . . .
C26 C 0.2265(6) 0.9630(7) 0.5125(3) 0.0367(16) Uani 0.734(19) 1 d D U P A 1
C27 C 0.1531(9) 0.8860(8) 0.4606(3) 0.063(2) Uani 0.734(19) 1 d D U P A 1
H27A H 0.201458 0.837903 0.443833 0.095 Uiso 0.734(19) 1 calc R U P A 1
H27B H 0.118081 0.928567 0.432816 0.095 Uiso 0.734(19) 1 calc R U P A 1
H27C H 0.092845 0.842101 0.472133 0.095 Uiso 0.734(19) 1 calc R U P A 1
C28 C 0.3236(7) 1.0301(10) 0.4953(6) 0.068(3) Uani 0.734(19) 1 d D U P A 1
H28A H 0.369105 1.080228 0.528485 0.102 Uiso 0.734(19) 1 calc R U P A 1
H28B H 0.290665 1.071772 0.466494 0.102 Uiso 0.734(19) 1 calc R U P A 1
H28C H 0.372766 0.981072 0.479889 0.102 Uiso 0.734(19) 1 calc R U P A 1
C29 C 0.1509(8) 1.0416(8) 0.5360(4) 0.0419(19) Uani 0.734(19) 1 d D U P A 1
H29A H 0.087267 1.000205 0.546310 0.063 Uiso 0.734(19) 1 calc R U P A 1
H29B H 0.120427 1.084337 0.507273 0.063 Uiso 0.734(19) 1 calc R U P A 1
H29C H 0.196535 1.090691 0.569613 0.063 Uiso 0.734(19) 1 calc R U P A 1
C76 C 0.4227(7) 1.1813(9) 0.9563(4) 0.033(2) Uani 0.476(6) 1 d D U P B 1
C77 C 0.3473(9) 1.1668(10) 0.9982(5) 0.056(3) Uani 0.476(6) 1 d D U P B 1
H77A H 0.267148 1.147682 0.977747 0.084 Uiso 0.476(6) 1 calc R U P B 1
H77B H 0.355128 1.234781 1.024934 0.084 Uiso 0.476(6) 1 calc R U P B 1
H77C H 0.370908 1.108459 1.018840 0.084 Uiso 0.476(6) 1 calc R U P B 1
C78 C 0.3745(7) 1.2565(6) 0.9164(3) 0.045(2) Uani 0.476(6) 1 d D U P B 1
H78A H 0.426979 1.269629 0.891660 0.068 Uiso 0.476(6) 1 calc R U P B 1
H78B H 0.365803 1.325875 0.938512 0.068 Uiso 0.476(6) 1 calc R U P B 1
H78C H 0.299586 1.222466 0.893409 0.068 Uiso 0.476(6) 1 calc R U P B 1
C79 C 0.5415(6) 1.2363(6) 0.9904(3) 0.046(2) Uani 0.476(6) 1 d D U P B 1
H79A H 0.579159 1.185304 1.012394 0.069 Uiso 0.476(6) 1 calc R U P B 1
H79B H 0.532598 1.301124 1.016122 0.069 Uiso 0.476(6) 1 calc R U P B 1
H79C H 0.588253 1.257568 0.964465 0.069 Uiso 0.476(6) 1 calc R U P B 1
C26A C 0.2174(17) 0.9406(19) 0.5082(8) 0.049(4) Uani 0.266(19) 1 d D U P A 2
C27A C 0.109(2) 0.870(2) 0.4726(12) 0.085(7) Uani 0.266(19) 1 d D U P A 2
H27D H 0.128568 0.797878 0.458418 0.127 Uiso 0.266(19) 1 calc R U P A 2
H27E H 0.077125 0.904130 0.440590 0.127 Uiso 0.266(19) 1 calc R U P A 2
H27F H 0.052854 0.861101 0.495866 0.127 Uiso 0.266(19) 1 calc R U P A 2
C28A C 0.294(2) 0.976(2) 0.4693(10) 0.061(4) Uani 0.266(19) 1 d D U P A 2
H28D H 0.367022 1.013329 0.492176 0.091 Uiso 0.266(19) 1 calc R U P A 2
H28E H 0.255469 1.024528 0.446049 0.091 Uiso 0.266(19) 1 calc R U P A 2
H28F H 0.306907 0.911126 0.444713 0.091 Uiso 0.266(19) 1 calc R U P A 2
C29A C 0.186(3) 1.044(2) 0.5397(12) 0.061(6) Uani 0.266(19) 1 d D U P A 2
H29D H 0.139342 1.025177 0.566082 0.092 Uiso 0.266(19) 1 calc R U P A 2
H29E H 0.142348 1.083249 0.512399 0.092 Uiso 0.266(19) 1 calc R U P A 2
H29F H 0.256091 1.091125 0.560672 0.092 Uiso 0.266(19) 1 calc R U P A 2
C76A C 0.3978(6) 1.1780(8) 0.9540(4) 0.027(2) Uani 0.524(6) 1 d D U P B 2
C77A C 0.4015(8) 1.1583(8) 1.0141(3) 0.036(2) Uani 0.524(6) 1 d D U P B 2
H77D H 0.339746 1.101198 1.013839 0.054 Uiso 0.524(6) 1 calc R U P B 2
H77E H 0.391578 1.225657 1.037583 0.054 Uiso 0.524(6) 1 calc R U P B 2
H77F H 0.475537 1.135514 1.029629 0.054 Uiso 0.524(6) 1 calc R U P B 2
C78A C 0.2814(5) 1.2096(5) 0.9289(3) 0.0382(19) Uani 0.524(6) 1 d D U P B 2
H78D H 0.278425 1.219844 0.889851 0.057 Uiso 0.524(6) 1 calc R U P B 2
H78E H 0.269725 1.277506 0.951289 0.057 Uiso 0.524(6) 1 calc R U P B 2
H78F H 0.221092 1.151743 0.929576 0.057 Uiso 0.524(6) 1 calc R U P B 2
C79A C 0.4897(6) 1.2730(5) 0.9562(3) 0.0413(19) Uani 0.524(6) 1 d D U P B 2
H79D H 0.565133 1.254790 0.973244 0.062 Uiso 0.524(6) 1 calc R U P B 2
H79E H 0.473694 1.338383 0.979064 0.062 Uiso 0.524(6) 1 calc R U P B 2
H79F H 0.489103 1.286500 0.917825 0.062 Uiso 0.524(6) 1 calc R U P B 2
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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 -3.00 -3.00 0.0620
-2.00 -1.00 3.00 0.0480
2.00 1.00 -3.00 0.0330
3.00 -2.00 2.00 0.0270
1.00 -3.00 3.00 0.0330
-2.00 3.00 -3.00 0.0690
0.00 -2.00 -3.00 0.0690
-2.00 1.00 -3.00 0.0450
-1.00 3.00 0.00 0.0680
-3.00 3.00 2.00 0.0660
1.00 1.00 2.00 0.0620
0.00 0.00 1.00 0.0580
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
N1 Co1 N2 140.22(10) . . ?
C1 N1 Co1 121.16(17) . . ?
C1 N1 C12 104.8(2) . . ?
C12 N1 Co1 120.75(18) . . ?
C47 N2 Co1 129.57(18) . . ?
C58 N2 Co1 118.58(17) . . ?
C58 N2 C47 104.4(2) . . ?
C2 C1 N1 130.0(3) . . ?
C2 C1 C6 119.0(3) . . ?
C6 C1 N1 111.0(2) . . ?
C1 C2 C13 120.6(3) . . ?
C3 C2 C1 116.5(3) . . ?
C3 C2 C13 122.3(3) . . ?
C2 C3 H3 117.6 . . ?
C2 C3 C4 124.8(3) . . ?
C4 C3 H3 117.6 . . ?
C3 C4 C26 122.2(3) . . ?
C3 C4 C26A 123.9(7) . . ?
C5 C4 C3 117.2(3) . . ?
C5 C4 C26 120.5(3) . . ?
C5 C4 C26A 117.4(8) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C7 106.7(2) . . ?
C5 C6 C1 122.0(3) . . ?
C5 C6 C7 131.3(3) . . ?
C8 C7 C6 131.4(3) . . ?
C8 C7 C12 122.2(3) . . ?
C12 C7 C6 106.4(2) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 117.6(3) . . ?
C8 C9 C30 121.8(2) . . ?
C10 C9 C30 120.6(2) . . ?
C9 C10 H10 117.9 . . ?
C11 C10 C9 124.2(3) . . ?
C11 C10 H10 117.9 . . ?
C10 C11 C12 117.7(2) . . ?
C10 C11 C34 119.5(2) . . ?
C12 C11 C34 122.8(2) . . ?
N1 C12 C7 110.9(2) . . ?
C11 C12 N1 130.4(2) . . ?
C11 C12 C7 118.7(2) . . ?
C2 C13 H13 107.4 . . ?
C2 C13 C14 115.2(2) . . ?
C14 C13 H13 107.4 . . ?
C20 C13 C2 110.6(2) . . ?
C20 C13 H13 107.4 . . ?
C20 C13 C14 108.6(2) . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 C19 118.3(3) . . ?
C19 C14 C13 121.2(3) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.9(3) . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C13 119.2(3) . . ?
C25 C20 C13 122.6(3) . . ?
C25 C20 C21 118.1(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(3) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C9 C30 C31 111.1(2) . . ?
C9 C30 C32 108.3(2) . . ?
C9 C30 C33 111.2(2) . . ?
C32 C30 C31 109.4(3) . . ?
C33 C30 C31 107.6(2) . . ?
C33 C30 C32 109.3(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C11 C34 H34 106.8 . . ?
C11 C34 C41 111.2(2) . . ?
C35 C34 C11 111.1(2) . . ?
C35 C34 H34 106.8 . . ?
C35 C34 C41 113.6(2) . . ?
C41 C34 H34 106.8 . . ?
C36 C35 C34 121.6(2) . . ?
C40 C35 C34 120.4(3) . . ?
C40 C35 C36 118.0(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(3) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.3(3) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 H40 119.4 . . ?
C39 C40 C35 121.2(3) . . ?
C39 C40 H40 119.4 . . ?
C42 C41 C34 123.1(3) . . ?
C42 C41 C46 118.6(3) . . ?
C46 C41 C34 118.4(3) . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.7(3) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(3) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 H46 119.8 . . ?
C45 C46 C41 120.4(3) . . ?
C45 C46 H46 119.8 . . ?
N2 C47 C52 110.6(2) . . ?
C48 C47 N2 129.9(3) . . ?
C48 C47 C52 119.4(3) . . ?
C47 C48 C59 122.1(3) . . ?
C49 C48 C47 117.2(3) . . ?
C49 C48 C59 120.3(2) . . ?
C48 C49 H49 117.8 . . ?
C48 C49 C50 124.5(3) . . ?
C50 C49 H49 117.8 . . ?
C49 C50 C72 119.6(2) . . ?
C51 C50 C49 117.5(3) . . ?
C51 C50 C72 122.9(2) . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.9(3) . . ?
C52 C51 H51 120.1 . . ?
C47 C52 C53 106.7(2) . . ?
C51 C52 C47 121.6(3) . . ?
C51 C52 C53 131.4(3) . . ?
C54 C53 C52 132.5(3) . . ?
C54 C53 C58 121.4(3) . . ?
C58 C53 C52 105.9(2) . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.4(3) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 C56 118.2(2) . . ?
C54 C55 C76 125.4(4) . . ?
C54 C55 C76A 116.5(4) . . ?
C56 C55 C76 116.2(4) . . ?
C56 C55 C76A 125.3(4) . . ?
C55 C56 H56 118.1 . . ?
C57 C56 C55 123.7(3) . . ?
C57 C56 H56 118.1 . . ?
C56 C57 C58 117.3(3) . . ?
C56 C57 C80 124.0(3) . . ?
C58 C57 C80 118.6(2) . . ?
C53 C58 N2 112.2(2) . . ?
C53 C58 C57 119.8(2) . . ?
C57 C58 N2 127.9(2) . . ?
C48 C59 H59 106.4 . . ?
C48 C59 C66 111.4(2) . . ?
C60 C59 C48 114.7(2) . . ?
C60 C59 H59 106.4 . . ?
C60 C59 C66 110.9(2) . . ?
C66 C59 H59 106.4 . . ?
C61 C60 C59 121.2(3) . . ?
C61 C60 C65 118.5(3) . . ?
C65 C60 C59 120.3(3) . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0(3) . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.8(4) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 119.9(4) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 119.7 . . ?
C63 C64 C65 120.5(4) . . ?
C65 C64 H64 119.7 . . ?
C60 C65 H65 119.3 . . ?
C64 C65 C60 121.3(4) . . ?
C64 C65 H65 119.3 . . ?
C67 C66 C59 119.2(3) . . ?
C71 C66 C59 122.8(3) . . ?
C71 C66 C67 118.0(3) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 C66 120.6(3) . . ?
C68 C67 H67 119.7 . . ?
C67 C68 H68 119.5 . . ?
C69 C68 C67 121.0(3) . . ?
C69 C68 H68 119.5 . . ?
C68 C69 H69 120.3 . . ?
C70 C69 C68 119.4(3) . . ?
C70 C69 H69 120.3 . . ?
C69 C70 H70 119.9 . . ?
C69 C70 C71 120.3(3) . . ?
C71 C70 H70 119.9 . . ?
C66 C71 C70 120.8(3) . . ?
C66 C71 H71 119.6 . . ?
C70 C71 H71 119.6 . . ?
C73 C72 C50 109.3(2) . . ?
C74 C72 C50 108.9(2) . . ?
C74 C72 C73 109.4(2) . . ?
C75 C72 C50 112.2(2) . . ?
C75 C72 C73 108.1(2) . . ?
C75 C72 C74 109.0(3) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C57 C80 H80 105.5 . . ?
C57 C80 C81 115.4(2) . . ?
C57 C80 C87 111.2(2) . . ?
C81 C80 H80 105.5 . . ?
C81 C80 C87 112.8(2) . . ?
C87 C80 H80 105.5 . . ?
C82 C81 C80 118.4(3) . . ?
C86 C81 C80 123.3(3) . . ?
C86 C81 C82 118.2(3) . . ?
C81 C82 H82 119.4 . . ?
C83 C82 C81 121.2(3) . . ?
C83 C82 H82 119.4 . . ?
C82 C83 H83 119.9 . . ?
C84 C83 C82 120.2(3) . . ?
C84 C83 H83 119.9 . . ?
C83 C84 H84 120.3 . . ?
C83 C84 C85 119.4(3) . . ?
C85 C84 H84 120.3 . . ?
C84 C85 H85 119.7 . . ?
C84 C85 C86 120.6(3) . . ?
C86 C85 H85 119.7 . . ?
C81 C86 C85 120.4(3) . . ?
C81 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C88 C87 C80 118.9(3) . . ?
C92 C87 C80 121.6(3) . . ?
C92 C87 C88 118.9(3) . . ?
C87 C88 H88 120.0 . . ?
C87 C88 C89 120.1(3) . . ?
C89 C88 H88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C90 C89 C88 120.0(3) . . ?
C90 C89 H89 120.0 . . ?
C89 C90 H90 119.9 . . ?
C89 C90 C91 120.2(3) . . ?
C91 C90 H90 119.9 . . ?
C90 C91 H91 120.0 . . ?
C92 C91 C90 120.0(3) . . ?
C92 C91 H91 120.0 . . ?
C87 C92 H92 119.6 . . ?
C91 C92 C87 120.7(3) . . ?
C91 C92 H92 119.6 . . ?
C27 C26 C4 106.6(5) . . ?
C27 C26 C28 110.0(5) . . ?
C28 C26 C4 109.8(5) . . ?
C29 C26 C4 113.6(6) . . ?
C29 C26 C27 108.6(5) . . ?
C29 C26 C28 108.3(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C55 C76 C79 114.3(7) . . ?
C77 C76 C55 110.5(7) . . ?
C77 C76 C78 110.4(8) . . ?
C77 C76 C79 107.5(8) . . ?
C78 C76 C55 106.3(7) . . ?
C78 C76 C79 107.8(7) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C4 C26A C27A 113.4(16) . . ?
C4 C26A C28A 113.6(14) . . ?
C4 C26A C29A 102.8(18) . . ?
C27A C26A C28A 109.3(11) . . ?
C27A C26A C29A 110.2(11) . . ?
C29A C26A C28A 107.2(11) . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C26A C29A H29D 109.5 . . ?
C26A C29A H29E 109.5 . . ?
C26A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C77A C76A C55 108.2(6) . . ?
C77A C76A C79A 108.3(7) . . ?
C78A C76A C55 112.3(6) . . ?
C78A C76A C77A 109.7(7) . . ?
C78A C76A C79A 108.4(6) . . ?
C79A C76A C55 109.9(6) . . ?
C76A C77A H77D 109.5 . . ?
C76A C77A H77E 109.5 . . ?
C76A C77A H77F 109.5 . . ?
H77D C77A H77E 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
C76A C78A H78D 109.5 . . ?
C76A C78A H78E 109.5 . . ?
C76A C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C76A C79A H79D 109.5 . . ?
C76A C79A H79E 109.5 . . ?
C76A C79A H79F 109.5 . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 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
Co1 N1 1.914(2) . ?
Co1 N2 1.944(2) . ?
N1 C1 1.414(3) . ?
N1 C12 1.417(3) . ?
N2 C47 1.414(3) . ?
N2 C58 1.414(3) . ?
C1 C2 1.408(4) . ?
C1 C6 1.412(4) . ?
C2 C3 1.391(4) . ?
C2 C13 1.529(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(4) . ?
C4 C5 1.382(4) . ?
C4 C26 1.559(8) . ?
C4 C26A 1.49(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(4) . ?
C6 C7 1.435(4) . ?
C7 C8 1.394(4) . ?
C7 C12 1.418(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(4) . ?
C9 C10 1.410(4) . ?
C9 C30 1.530(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(4) . ?
C11 C12 1.396(4) . ?
C11 C34 1.523(4) . ?
C13 H13 1.0000 . ?
C13 C14 1.534(4) . ?
C13 C20 1.526(4) . ?
C14 C15 1.382(4) . ?
C14 C19 1.397(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.405(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.364(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(4) . ?
C20 C25 1.389(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(4) . ?
C25 H25 0.9500 . ?
C30 C31 1.538(4) . ?
C30 C32 1.535(4) . ?
C30 C33 1.531(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.520(4) . ?
C34 C41 1.540(4) . ?
C35 C36 1.402(4) . ?
C35 C40 1.400(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.377(4) . ?
C41 C46 1.390(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.397(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.367(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.378(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.401(4) . ?
C47 C52 1.420(4) . ?
C48 C49 1.393(4) . ?
C48 C59 1.523(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.407(4) . ?
C50 C51 1.389(4) . ?
C50 C72 1.540(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.394(4) . ?
C52 C53 1.444(4) . ?
C53 C54 1.392(4) . ?
C53 C58 1.398(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.393(4) . ?
C55 C56 1.395(4) . ?
C55 C76 1.532(13) . ?
C55 C76A 1.564(11) . ?
C56 H56 0.9500 . ?
C56 C57 1.383(4) . ?
C57 C58 1.404(4) . ?
C57 C80 1.511(4) . ?
C59 H59 1.0000 . ?
C59 C60 1.521(4) . ?
C59 C66 1.532(4) . ?
C60 C61 1.373(4) . ?
C60 C65 1.397(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.407(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.384(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.359(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.364(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.402(4) . ?
C66 C71 1.386(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.377(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.376(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.375(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.395(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.532(4) . ?
C72 C74 1.532(4) . ?
C72 C75 1.524(4) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C80 H80 1.0000 . ?
C80 C81 1.522(4) . ?
C80 C87 1.527(4) . ?
C81 C82 1.392(4) . ?
C81 C86 1.383(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.383(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.375(5) . ?
C84 H84 0.9500 . ?
C84 C85 1.377(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.394(4) . ?
C86 H86 0.9500 . ?
C87 C88 1.400(4) . ?
C87 C92 1.395(4) . ?
C88 H88 0.9500 . ?
C88 C89 1.401(4) . ?
C89 H89 0.9500 . ?
C89 C90 1.377(4) . ?
C90 H90 0.9500 . ?
C90 C91 1.393(4) . ?
C91 H91 0.9500 . ?
C91 C92 1.382(4) . ?
C92 H92 0.9500 . ?
C26 C27 1.532(6) . ?
C26 C28 1.539(6) . ?
C26 C29 1.531(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C76 C77 1.521(8) . ?
C76 C78 1.525(8) . ?
C76 C79 1.541(8) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C26A C27A 1.528(9) . ?
C26A C28A 1.531(9) . ?
C26A C29A 1.531(9) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C76A C77A 1.524(7) . ?
C76A C78A 1.522(7) . ?
C76A C79A 1.533(7) . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
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 N1 C1 C2 -43.6(4) . . . . ?
Co1 N1 C1 C6 137.3(2) . . . . ?
Co1 N1 C12 C7 -139.1(2) . . . . ?
Co1 N1 C12 C11 41.1(4) . . . . ?
Co1 N2 C47 C48 40.5(4) . . . . ?
Co1 N2 C47 C52 -143.7(2) . . . . ?
Co1 N2 C58 C53 147.95(19) . . . . ?
Co1 N2 C58 C57 -37.1(4) . . . . ?
N1 C1 C2 C3 172.0(3) . . . . ?
N1 C1 C2 C13 -16.3(5) . . . . ?
N1 C1 C6 C5 -175.1(2) . . . . ?
N1 C1 C6 C7 3.8(3) . . . . ?
N2 C47 C48 C49 177.2(3) . . . . ?
N2 C47 C48 C59 4.5(4) . . . . ?
N2 C47 C52 C51 -177.4(2) . . . . ?
N2 C47 C52 C53 -3.2(3) . . . . ?
C1 N1 C12 C7 2.2(3) . . . . ?
C1 N1 C12 C11 -177.7(3) . . . . ?
C1 C2 C3 C4 5.0(5) . . . . ?
C1 C2 C13 C14 164.8(3) . . . . ?
C1 C2 C13 C20 -71.6(3) . . . . ?
C1 C6 C7 C8 177.7(3) . . . . ?
C1 C6 C7 C12 -2.3(3) . . . . ?
C2 C1 C6 C5 5.7(4) . . . . ?
C2 C1 C6 C7 -175.4(2) . . . . ?
C2 C3 C4 C5 2.7(5) . . . . ?
C2 C3 C4 C26 -178.8(4) . . . . ?
C2 C3 C4 C26A 168.8(10) . . . . ?
C2 C13 C14 C15 -112.1(3) . . . . ?
C2 C13 C14 C19 72.1(4) . . . . ?
C2 C13 C20 C21 164.7(3) . . . . ?
C2 C13 C20 C25 -19.3(4) . . . . ?
C3 C2 C13 C14 -24.1(4) . . . . ?
C3 C2 C13 C20 99.5(3) . . . . ?
C3 C4 C5 C6 -6.3(5) . . . . ?
C3 C4 C26 C27 -107.5(6) . . . . ?
C3 C4 C26 C28 133.4(6) . . . . ?
C3 C4 C26 C29 12.0(8) . . . . ?
C3 C4 C26A C27A -75.0(18) . . . . ?
C3 C4 C26A C28A 159.4(13) . . . . ?
C3 C4 C26A C29A 43.9(16) . . . . ?
C4 C5 C6 C1 2.3(4) . . . . ?
C4 C5 C6 C7 -176.3(3) . . . . ?
C5 C4 C26 C27 70.9(6) . . . . ?
C5 C4 C26 C28 -48.2(6) . . . . ?
C5 C4 C26 C29 -169.6(5) . . . . ?
C5 C4 C26A C27A 91.1(15) . . . . ?
C5 C4 C26A C28A -34.5(17) . . . . ?
C5 C4 C26A C29A -150.0(13) . . . . ?
C5 C6 C7 C8 -3.5(5) . . . . ?
C5 C6 C7 C12 176.4(3) . . . . ?
C6 C1 C2 C3 -9.0(4) . . . . ?
C6 C1 C2 C13 162.7(3) . . . . ?
C6 C7 C8 C9 -179.9(3) . . . . ?
C6 C7 C12 N1 0.1(3) . . . . ?
C6 C7 C12 C11 179.9(2) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C7 C8 C9 C30 -178.1(3) . . . . ?
C8 C7 C12 N1 -180.0(2) . . . . ?
C8 C7 C12 C11 -0.1(4) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C8 C9 C30 C31 -147.1(3) . . . . ?
C8 C9 C30 C32 92.8(3) . . . . ?
C8 C9 C30 C33 -27.4(4) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C9 C10 C11 C34 179.5(3) . . . . ?
C10 C9 C30 C31 35.1(4) . . . . ?
C10 C9 C30 C32 -85.0(3) . . . . ?
C10 C9 C30 C33 154.8(3) . . . . ?
C10 C11 C12 N1 179.9(3) . . . . ?
C10 C11 C12 C7 0.1(4) . . . . ?
C10 C11 C34 C35 92.2(3) . . . . ?
C10 C11 C34 C41 -35.5(3) . . . . ?
C11 C34 C35 C36 -48.1(3) . . . . ?
C11 C34 C35 C40 133.1(3) . . . . ?
C11 C34 C41 C42 121.5(3) . . . . ?
C11 C34 C41 C46 -57.5(3) . . . . ?
C12 N1 C1 C2 175.4(3) . . . . ?
C12 N1 C1 C6 -3.7(3) . . . . ?
C12 C7 C8 C9 0.2(4) . . . . ?
C12 C11 C34 C35 -88.3(3) . . . . ?
C12 C11 C34 C41 144.0(3) . . . . ?
C13 C2 C3 C4 -166.5(3) . . . . ?
C13 C14 C15 C16 -175.7(3) . . . . ?
C13 C14 C19 C18 177.7(3) . . . . ?
C13 C20 C21 C22 176.0(3) . . . . ?
C13 C20 C25 C24 -175.6(3) . . . . ?
C14 C13 C20 C21 -67.9(3) . . . . ?
C14 C13 C20 C25 108.0(3) . . . . ?
C14 C15 C16 C17 -1.7(5) . . . . ?
C15 C14 C19 C18 1.8(5) . . . . ?
C15 C16 C17 C18 1.0(5) . . . . ?
C16 C17 C18 C19 1.1(5) . . . . ?
C17 C18 C19 C14 -2.5(5) . . . . ?
C19 C14 C15 C16 0.3(4) . . . . ?
C20 C13 C14 C15 123.3(3) . . . . ?
C20 C13 C14 C19 -52.6(4) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C21 C20 C25 C24 0.4(4) . . . . ?
C21 C22 C23 C24 1.1(5) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C23 C24 C25 C20 0.1(5) . . . . ?
C25 C20 C21 C22 -0.1(4) . . . . ?
C30 C9 C10 C11 178.0(3) . . . . ?
C34 C11 C12 N1 0.4(4) . . . . ?
C34 C11 C12 C7 -179.5(2) . . . . ?
C34 C35 C36 C37 -179.1(2) . . . . ?
C34 C35 C40 C39 179.2(3) . . . . ?
C34 C41 C42 C43 -178.3(3) . . . . ?
C34 C41 C46 C45 178.3(3) . . . . ?
C35 C34 C41 C42 -4.7(4) . . . . ?
C35 C34 C41 C46 176.2(3) . . . . ?
C35 C36 C37 C38 -0.6(4) . . . . ?
C36 C35 C40 C39 0.3(4) . . . . ?
C36 C37 C38 C39 1.2(4) . . . . ?
C37 C38 C39 C40 -1.1(4) . . . . ?
C38 C39 C40 C35 0.3(4) . . . . ?
C40 C35 C36 C37 -0.2(4) . . . . ?
C41 C34 C35 C36 78.2(3) . . . . ?
C41 C34 C35 C40 -100.6(3) . . . . ?
C41 C42 C43 C44 0.0(5) . . . . ?
C42 C41 C46 C45 -0.8(4) . . . . ?
C42 C43 C44 C45 -0.7(5) . . . . ?
C43 C44 C45 C46 0.7(5) . . . . ?
C44 C45 C46 C41 0.1(5) . . . . ?
C46 C41 C42 C43 0.7(4) . . . . ?
C47 N2 C58 C53 -4.8(3) . . . . ?
C47 N2 C58 C57 170.1(3) . . . . ?
C47 C48 C49 C50 -1.9(4) . . . . ?
C47 C48 C59 C60 -148.3(3) . . . . ?
C47 C48 C59 C66 84.7(3) . . . . ?
C47 C52 C53 C54 -175.8(3) . . . . ?
C47 C52 C53 C58 0.2(3) . . . . ?
C48 C47 C52 C51 -1.1(4) . . . . ?
C48 C47 C52 C53 173.0(2) . . . . ?
C48 C49 C50 C51 1.2(4) . . . . ?
C48 C49 C50 C72 -177.0(3) . . . . ?
C48 C59 C60 C61 95.9(3) . . . . ?
C48 C59 C60 C65 -85.9(4) . . . . ?
C48 C59 C66 C67 173.6(3) . . . . ?
C48 C59 C66 C71 -8.5(4) . . . . ?
C49 C48 C59 C60 39.3(4) . . . . ?
C49 C48 C59 C66 -87.7(3) . . . . ?
C49 C50 C51 C52 -0.4(4) . . . . ?
C49 C50 C72 C73 52.3(3) . . . . ?
C49 C50 C72 C74 -67.1(3) . . . . ?
C49 C50 C72 C75 172.1(3) . . . . ?
C50 C51 C52 C47 0.4(4) . . . . ?
C50 C51 C52 C53 -172.1(3) . . . . ?
C51 C50 C72 C73 -125.8(3) . . . . ?
C51 C50 C72 C74 114.8(3) . . . . ?
C51 C50 C72 C75 -6.0(4) . . . . ?
C51 C52 C53 C54 -2.4(5) . . . . ?
C51 C52 C53 C58 173.5(3) . . . . ?
C52 C47 C48 C49 1.7(4) . . . . ?
C52 C47 C48 C59 -171.0(3) . . . . ?
C52 C53 C54 C55 174.9(3) . . . . ?
C52 C53 C58 N2 2.9(3) . . . . ?
C52 C53 C58 C57 -172.5(2) . . . . ?
C53 C54 C55 C56 -2.6(4) . . . . ?
C53 C54 C55 C76 -177.2(4) . . . . ?
C53 C54 C55 C76A 175.9(4) . . . . ?
C54 C53 C58 N2 179.4(3) . . . . ?
C54 C53 C58 C57 4.0(4) . . . . ?
C54 C55 C56 C57 2.4(4) . . . . ?
C54 C55 C76 C77 14.9(9) . . . . ?
C54 C55 C76 C78 -104.9(6) . . . . ?
C54 C55 C76 C79 136.3(6) . . . . ?
C54 C55 C76A C77A 61.8(7) . . . . ?
C54 C55 C76A C78A -59.5(6) . . . . ?
C54 C55 C76A C79A 179.8(4) . . . . ?
C55 C56 C57 C58 0.9(4) . . . . ?
C55 C56 C57 C80 -177.1(3) . . . . ?
C56 C55 C76 C77 -159.9(6) . . . . ?
C56 C55 C76 C78 80.3(6) . . . . ?
C56 C55 C76 C79 -38.5(7) . . . . ?
C56 C55 C76A C77A -119.9(6) . . . . ?
C56 C55 C76A C78A 118.9(5) . . . . ?
C56 C55 C76A C79A -1.9(7) . . . . ?
C56 C57 C58 N2 -178.7(3) . . . . ?
C56 C57 C58 C53 -4.1(4) . . . . ?
C56 C57 C80 C81 22.4(4) . . . . ?
C56 C57 C80 C87 -107.7(3) . . . . ?
C57 C80 C81 C82 67.0(4) . . . . ?
C57 C80 C81 C86 -115.7(3) . . . . ?
C57 C80 C87 C88 -154.4(3) . . . . ?
C57 C80 C87 C92 34.4(4) . . . . ?
C58 N2 C47 C48 -170.9(3) . . . . ?
C58 N2 C47 C52 4.8(3) . . . . ?
C58 C53 C54 C55 -0.6(4) . . . . ?
C58 C57 C80 C81 -155.6(3) . . . . ?
C58 C57 C80 C87 74.4(3) . . . . ?
C59 C48 C49 C50 171.0(3) . . . . ?
C59 C60 C61 C62 179.0(3) . . . . ?
C59 C60 C65 C64 -179.1(3) . . . . ?
C59 C66 C67 C68 177.4(3) . . . . ?
C59 C66 C71 C70 -177.7(3) . . . . ?
C60 C59 C66 C67 44.6(4) . . . . ?
C60 C59 C66 C71 -137.5(3) . . . . ?
C60 C61 C62 C63 -0.9(5) . . . . ?
C61 C60 C65 C64 -0.9(5) . . . . ?
C61 C62 C63 C64 1.2(6) . . . . ?
C62 C63 C64 C65 -1.3(7) . . . . ?
C63 C64 C65 C60 1.2(6) . . . . ?
C65 C60 C61 C62 0.8(5) . . . . ?
C66 C59 C60 C61 -136.9(3) . . . . ?
C66 C59 C60 C65 41.3(4) . . . . ?
C66 C67 C68 C69 0.6(5) . . . . ?
C67 C66 C71 C70 0.3(5) . . . . ?
C67 C68 C69 C70 -0.2(6) . . . . ?
C68 C69 C70 C71 -0.1(6) . . . . ?
C69 C70 C71 C66 0.1(5) . . . . ?
C71 C66 C67 C68 -0.6(5) . . . . ?
C72 C50 C51 C52 177.7(3) . . . . ?
C80 C57 C58 N2 -0.6(4) . . . . ?
C80 C57 C58 C53 174.0(2) . . . . ?
C80 C81 C82 C83 176.9(3) . . . . ?
C80 C81 C86 C85 -177.8(3) . . . . ?
C80 C87 C88 C89 -171.2(2) . . . . ?
C80 C87 C92 C91 170.2(3) . . . . ?
C81 C80 C87 C88 74.2(3) . . . . ?
C81 C80 C87 C92 -97.0(3) . . . . ?
C81 C82 C83 C84 0.9(6) . . . . ?
C82 C81 C86 C85 -0.5(4) . . . . ?
C82 C83 C84 C85 -0.3(5) . . . . ?
C83 C84 C85 C86 -0.7(5) . . . . ?
C84 C85 C86 C81 1.1(5) . . . . ?
C86 C81 C82 C83 -0.5(5) . . . . ?
C87 C80 C81 C82 -163.7(3) . . . . ?
C87 C80 C81 C86 13.6(4) . . . . ?
C87 C88 C89 C90 0.8(4) . . . . ?
C88 C87 C92 C91 -0.9(4) . . . . ?
C88 C89 C90 C91 -1.3(4) . . . . ?
C89 C90 C91 C92 0.6(5) . . . . ?
C90 C91 C92 C87 0.5(5) . . . . ?
C92 C87 C88 C89 0.3(4) . . . . ?
C26 C4 C5 C6 175.2(4) . . . . ?
C76 C55 C56 C57 177.6(4) . . . . ?
C26A C4 C5 C6 -173.3(9) . . . . ?
C76A C55 C56 C57 -175.9(4) . . . . ?
