#------------------------------------------------------------------------------
#$Date: 2025-11-25 16:20:55 +0100 (Tue 25 de Nov de 2025) $
#$Revision: 303399 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/41/7064138.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_7064138
loop_
_publ_author_name
'Zhao, Yi-Ming'
'Chen, Duyong'
'Yi, Cheng'
'Zhou, Ren-He'
'Fu, Ming-Yang'
'Li, Jing'
'Zhang, Liyan'
'Cai, Rui'
'Meng, Yin-Shan'
'Liu, Tao'
_publ_section_title
;
 Construction of SCO-fluorescence bifunctional cobalt(II) complexes with
 anthracene-decorated terpy ligands
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ03386A
_journal_year                    2025
_chemical_formula_moiety         'C62 H46 Co N6, 2(Cl O4), 0.5(H2 O)'
_chemical_formula_sum            'C62 H47 Cl2 Co N6 O8.5'
_chemical_formula_weight         1141.88
_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_creation_date             2025-10-01
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-01 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                105.278(2)
_cell_angle_beta                 92.025(2)
_cell_angle_gamma                103.936(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3703(7)
_cell_length_b                   13.2314(8)
_cell_length_c                   21.1114(13)
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.527
_cell_measurement_theta_min      2.16
_cell_volume                     2697.0(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56928
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_min         1.652
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1310 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.9238.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         12428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0359
_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)+(0.0356P)²+1.9763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10680
_reflns_number_total             12428
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj03386a2.cif
_cod_data_source_block           1_CCDC3
_cod_original_formula_sum        'C62 H47 Cl2 Co N6 O8.50'
_cod_database_code               7064138
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.953
_shelx_estimated_absorpt_t_min   0.953
_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, All O(H,H) groups
2. Others
 Fixed Sof: O9(0.5) H9A(0.5) H9B(0.5)
3.a Riding coordinates:
 O9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C41(H41), C44(H44), C2(H2), C39(H39), C1(H1), C48(H48), C10(H10),
 C36(H36), C54(H54), C58(H58), C61(H61), C60(H60), C47(H47), C25(H25), C20(H20),
  C56(H56), C30(H30), C59(H59), C13(H13), C52(H52), C33(H33), C8(H8), C17(H17),
 C32(H32), C51(H51), C29(H29), C53(H53), C28(H28), C16(H16), C27(H27), C22(H22),
  C23(H23), C21(H21)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C46(H46A,H46B,H46C), C35(H35A,H35B,H35C), C15(H15A,H15B,H15C)
;
_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 0.66641(2) 0.68867(2) 0.24554(2) 0.01411(6) Uani 1 1 d . . . . .
Cl2 Cl 0.88413(4) 0.33961(3) 0.05975(2) 0.02186(9) Uani 1 1 d . . . . .
Cl1 Cl 0.74691(5) 1.07685(4) 0.61875(2) 0.03725(12) Uani 1 1 d . . . . .
O8 O 0.82149(14) 0.25584(10) 0.08962(6) 0.0288(3) Uani 1 1 d . . . . .
O5 O 0.81993(14) 0.42673(11) 0.07622(7) 0.0320(3) Uani 1 1 d . . . . .
N2 N 0.58222(13) 0.53909(10) 0.20156(6) 0.0138(3) Uani 1 1 d . . . . .
N3 N 0.74745(13) 0.72608(11) 0.16657(6) 0.0147(3) Uani 1 1 d . . . . .
N6 N 0.47546(13) 0.70012(11) 0.21593(6) 0.0156(3) Uani 1 1 d . . . . .
O7 O 0.87087(15) 0.29379(11) -0.01061(6) 0.0327(3) Uani 1 1 d . . . . .
O6 O 1.02369(14) 0.37888(12) 0.08510(8) 0.0388(4) Uani 1 1 d . . . . .
N1 N 0.74177(13) 0.83760(11) 0.28399(6) 0.0144(3) Uani 1 1 d . . . . .
N4 N 0.60480(14) 0.70212(11) 0.33612(7) 0.0180(3) Uani 1 1 d . . . . .
N5 N 0.81858(14) 0.61362(11) 0.26553(7) 0.0177(3) Uani 1 1 d . . . . .
O2 O 0.86570(17) 1.08285(13) 0.65889(8) 0.0438(4) Uani 1 1 d . . . . .
O1 O 0.73258(18) 1.18417(13) 0.62625(8) 0.0476(4) Uani 1 1 d . . . . .
C38 C 0.65038(15) 0.46318(12) 0.19853(7) 0.0136(3) Uani 1 1 d . . . . .
C42 C 0.45706(15) 0.51206(13) 0.17018(8) 0.0150(3) Uani 1 1 d . . . . .
C43 C 0.39440(15) 0.60344(13) 0.18009(8) 0.0150(3) Uani 1 1 d . . . . .
C37 C 0.78635(15) 0.50621(13) 0.23446(7) 0.0148(3) Uani 1 1 d . . . . .
C6 C 0.80362(15) 0.83436(13) 0.17741(8) 0.0144(3) Uani 1 1 d . . . . .
C12 C 0.63613(16) 0.80537(13) 0.37615(8) 0.0160(3) Uani 1 1 d . . . . .
C5 C 0.85552(15) 0.87777(13) 0.12788(8) 0.0157(3) Uani 1 1 d . . . . .
H5 H 0.891197 0.953904 0.136839 0.019 Uiso 1 1 calc R U . . .
C41 C 0.39649(16) 0.40527(13) 0.13437(8) 0.0167(3) Uani 1 1 d . . . . .
H41 H 0.309013 0.386745 0.112325 0.020 Uiso 1 1 calc R U . . .
C55 C 0.36493(15) 0.05374(13) -0.00348(8) 0.0167(3) Uani 1 1 d . . . . .
C3 C 0.85547(15) 0.80998(13) 0.06502(8) 0.0164(3) Uani 1 1 d . . . . .
C45 C 0.20774(16) 0.68120(13) 0.17561(8) 0.0172(3) Uani 1 1 d . . . . .
C44 C 0.26240(16) 0.59192(13) 0.15835(8) 0.0170(3) Uani 1 1 d . . . . .
H44 H 0.209353 0.523737 0.131864 0.020 Uiso 1 1 calc R U . . .
C31 C 0.77919(17) 1.23761(13) 0.35672(8) 0.0184(3) Uani 1 1 d . . . . .
C2 C 0.80186(16) 0.69892(14) 0.05515(8) 0.0181(3) Uani 1 1 d . . . . .
H2 H 0.802181 0.649475 0.013392 0.022 Uiso 1 1 calc R U . . .
C9 C 0.83481(16) 1.05967(13) 0.33687(8) 0.0171(3) Uani 1 1 d . . . . .
C11 C 0.72276(16) 0.88388(13) 0.34682(8) 0.0155(3) Uani 1 1 d . . . . .
C39 C 0.59328(15) 0.35537(13) 0.16390(8) 0.0155(3) Uani 1 1 d . . . . .
H39 H 0.641343 0.302264 0.162617 0.019 Uiso 1 1 calc R U . . .
C1 C 0.74823(15) 0.66078(13) 0.10613(8) 0.0165(3) Uani 1 1 d . . . . .
H1 H 0.710339 0.585051 0.097941 0.020 Uiso 1 1 calc R U . . .
C18 C 0.87512(16) 1.18061(13) 0.36354(8) 0.0174(3) Uani 1 1 d . . . . .
C48 C 0.42302(16) 0.78496(13) 0.23281(8) 0.0179(3) Uani 1 1 d . . . . .
H48 H 0.478605 0.852680 0.258521 0.021 Uiso 1 1 calc R U . . .
C26 C 0.81456(18) 1.35401(14) 0.38252(8) 0.0211(3) Uani 1 1 d . . . . .
C40 C 0.46498(15) 0.32570(13) 0.13107(8) 0.0154(3) Uani 1 1 d . . . . .
C10 C 0.77102(16) 0.99501(13) 0.37532(8) 0.0174(3) Uani 1 1 d . . . . .
H10 H 0.760878 1.026579 0.420183 0.021 Uiso 1 1 calc R U . . .
C36 C 0.87491(16) 0.44274(14) 0.23530(8) 0.0174(3) Uani 1 1 d . . . . .
H36 H 0.848677 0.367389 0.213017 0.021 Uiso 1 1 calc R U . . .
C54 C 0.38391(16) 0.01149(14) -0.07117(8) 0.0201(3) Uani 1 1 d . . . . .
H54 H 0.343454 -0.062569 -0.093451 0.024 Uiso 1 1 calc R U . . .
C58 C 0.19451(16) -0.03734(13) 0.13360(9) 0.0192(3) Uani 1 1 d . . . . .
H58 H 0.162104 -0.113158 0.113513 0.023 Uiso 1 1 calc R U . . .
C19 C 1.00505(17) 1.23558(14) 0.39425(8) 0.0195(3) Uani 1 1 d . . . . .
C49 C 0.40195(15) 0.20964(12) 0.09519(8) 0.0149(3) Uani 1 1 d . . . . .
C61 C 0.29051(16) 0.18564(14) 0.19505(8) 0.0196(3) Uani 1 1 d . . . . .
H61 H 0.321947 0.261049 0.216615 0.024 Uiso 1 1 calc R U . . .
C57 C 0.26847(15) 0.03010(13) 0.09700(8) 0.0162(3) Uani 1 1 d . . . . .
C7 C 0.80210(15) 0.89878(13) 0.24584(8) 0.0149(3) Uani 1 1 d . . . . .
C60 C 0.21672(17) 0.11841(15) 0.22738(8) 0.0220(4) Uani 1 1 d . . . . .
H60 H 0.196631 0.147752 0.270889 0.026 Uiso 1 1 calc R U . . .
C47 C 0.29073(17) 0.77864(14) 0.21444(8) 0.0194(3) Uani 1 1 d . . . . .
H47 H 0.257014 0.840752 0.228387 0.023 Uiso 1 1 calc R U . . .
C62 C 0.32098(15) 0.14390(13) 0.12919(8) 0.0155(3) Uani 1 1 d . . . . .
C25 C 0.94386(19) 1.40799(14) 0.41280(8) 0.0241(4) Uani 1 1 d . . . . .
H25 H 0.967257 1.484795 0.429600 0.029 Uiso 1 1 calc R U . . .
C34 C 1.00274(17) 0.48992(15) 0.26897(8) 0.0226(4) Uani 1 1 d . . . . .
C20 C 1.10453(18) 1.18014(15) 0.40144(9) 0.0253(4) Uani 1 1 d . . . . .
H20 H 1.082738 1.103196 0.386155 0.030 Uiso 1 1 calc R U . . .
C56 C 0.29092(16) -0.01209(13) 0.03168(8) 0.0175(3) Uani 1 1 d . . . . .
H56 H 0.255122 -0.087267 0.010591 0.021 Uiso 1 1 calc R U . . .
C30 C 0.64596(18) 1.18421(15) 0.32626(9) 0.0242(4) Uani 1 1 d . . . . .
H30 H 0.621182 1.107585 0.308347 0.029 Uiso 1 1 calc R U . . .
C59 C 0.16998(16) 0.00552(14) 0.19664(9) 0.0216(4) Uani 1 1 d . . . . .
H59 H 0.121233 -0.040571 0.220151 0.026 Uiso 1 1 calc R U . . .
C50 C 0.42523(15) 0.16660(13) 0.02943(8) 0.0156(3) Uani 1 1 d . . . . .
C13 C 0.58075(17) 0.83435(14) 0.43460(8) 0.0203(3) Uani 1 1 d . . . . .
H13 H 0.605973 0.907285 0.461587 0.024 Uiso 1 1 calc R U . . .
O4 O 0.6322(2) 1.01421(15) 0.64031(11) 0.0677(6) Uani 1 1 d . . . . .
C24 C 1.03934(18) 1.35187(14) 0.41895(8) 0.0223(4) Uani 1 1 d . . . . .
C52 C 0.52220(17) 0.18682(15) -0.07111(9) 0.0231(4) Uani 1 1 d . . . . .
H52 H 0.576131 0.230739 -0.094288 0.028 Uiso 1 1 calc R U . . .
C33 C 1.03341(17) 0.59938(15) 0.30215(9) 0.0255(4) Uani 1 1 d . . . . .
H33 H 1.118263 0.634149 0.326746 0.031 Uiso 1 1 calc R U . . .
C8 C 0.84965(16) 1.01064(13) 0.27132(8) 0.0172(3) Uani 1 1 d . . . . .
H8 H 0.891862 1.053331 0.244360 0.021 Uiso 1 1 calc R U . . .
C14 C 0.48722(18) 0.75549(15) 0.45376(9) 0.0245(4) Uani 1 1 d . . . . .
C17 C 0.51829(18) 0.62603(14) 0.35584(9) 0.0237(4) Uani 1 1 d . . . . .
H17 H 0.497263 0.553031 0.329035 0.028 Uiso 1 1 calc R U . . .
O3 O 0.7580(2) 1.02605(17) 0.55081(9) 0.0676(6) Uani 1 1 d . . . . .
C32 C 0.94048(18) 0.65823(15) 0.29951(8) 0.0239(4) Uani 1 1 d . . . . .
H32 H 0.963708 0.733232 0.322637 0.029 Uiso 1 1 calc R U . . .
C4 C 0.91441(17) 0.85553(14) 0.01124(8) 0.0205(3) Uani 1 1 d . . . . .
H4A H 0.913687 0.932003 0.020927 0.031 Uiso 1 1 calc R U . . .
H4B H 0.861406 0.814777 -0.031096 0.031 Uiso 1 1 calc R U . . .
H4C H 1.006580 0.849524 0.008831 0.031 Uiso 1 1 calc R U . . .
C51 C 0.50614(16) 0.23058(14) -0.00684(8) 0.0193(3) Uani 1 1 d . . . . .
H51 H 0.549204 0.304603 0.014268 0.023 Uiso 1 1 calc R U . . .
C46 C 0.06535(16) 0.67117(15) 0.15318(9) 0.0226(4) Uani 1 1 d . . . . .
H46A H 0.058124 0.672466 0.107008 0.034 Uiso 1 1 calc R U . . .
H46B H 0.035974 0.731872 0.180742 0.034 Uiso 1 1 calc R U . . .
H46C H 0.008816 0.602627 0.157132 0.034 Uiso 1 1 calc R U . . .
C29 C 0.5543(2) 1.24100(17) 0.32248(10) 0.0321(4) Uani 1 1 d . . . . .
H29 H 0.466110 1.203772 0.302566 0.039 Uiso 1 1 calc R U . . .
C53 C 0.45924(17) 0.07610(15) -0.10407(8) 0.0232(4) Uani 1 1 d . . . . .
H53 H 0.469839 0.047175 -0.149220 0.028 Uiso 1 1 calc R U . . .
C28 C 0.5896(2) 1.35590(17) 0.34819(11) 0.0347(5) Uani 1 1 d . . . . .
H28 H 0.524655 1.394765 0.345347 0.042 Uiso 1 1 calc R U . . .
C16 C 0.45869(19) 0.64960(15) 0.41347(9) 0.0276(4) Uani 1 1 d . . . . .
H16 H 0.398054 0.593271 0.425593 0.033 Uiso 1 1 calc R U . . .
C27 C 0.7148(2) 1.41051(15) 0.37667(9) 0.0289(4) Uani 1 1 d . . . . .
H27 H 0.736922 1.487353 0.392996 0.035 Uiso 1 1 calc R U . . .
C22 C 1.2648(2) 1.35170(18) 0.45409(11) 0.0364(5) Uani 1 1 d . . . . .
H22 H 1.352900 1.390020 0.473740 0.044 Uiso 1 1 calc R U . . .
C35 C 1.10236(19) 0.42317(18) 0.26652(10) 0.0328(4) Uani 1 1 d . . . . .
H35A H 1.062387 0.357656 0.279586 0.049 Uiso 1 1 calc R U . . .
H35B H 1.182095 0.465879 0.296872 0.049 Uiso 1 1 calc R U . . .
H35C H 1.127406 0.402538 0.221489 0.049 Uiso 1 1 calc R U . . .
C23 C 1.17274(19) 1.40701(16) 0.44917(9) 0.0309(4) Uani 1 1 d . . . . .
H23 H 1.196792 1.483813 0.466027 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4160(2) 0.78612(18) 0.51353(10) 0.0365(5) Uani 1 1 d . . . . .
H15A H 0.474770 0.848595 0.546355 0.055 Uiso 1 1 calc R U . . .
H15B H 0.391706 0.724768 0.532403 0.055 Uiso 1 1 calc R U . . .
H15C H 0.334975 0.805059 0.500944 0.055 Uiso 1 1 calc R U . . .
C21 C 1.2308(2) 1.23632(18) 0.43002(10) 0.0342(4) Uani 1 1 d . . . . .
H21 H 1.296211 1.198245 0.433860 0.041 Uiso 1 1 calc R U . . .
O9 O 0.9529(3) 0.1510(3) 0.15941(19) 0.0548(10) Uani 0.5 1 d . . P . .
H9A H 0.991006 0.214751 0.155760 0.082 Uiso 0.5 1 d R U P . .
H9B H 0.867656 0.139071 0.148560 0.082 Uiso 0.5 1 d R U P . .
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'
Cl Cl 0.1484 0.1585 '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
N2 Co1 N3 96.42(5) . . ?
N2 Co1 N6 79.69(5) . . ?
N2 Co1 N4 101.31(5) . . ?
N2 Co1 N5 79.04(5) . . ?
N3 Co1 N6 93.93(5) . . ?
N3 Co1 N5 93.54(5) . . ?
N6 Co1 N5 158.10(5) . . ?
N1 Co1 N2 175.87(6) . . ?
N1 Co1 N3 81.35(5) . . ?
N1 Co1 N6 96.95(5) . . ?
N1 Co1 N4 80.75(5) . . ?
N1 Co1 N5 104.51(5) . . ?
N4 Co1 N3 161.99(6) . . ?
N4 Co1 N6 86.26(5) . . ?
N4 Co1 N5 92.86(5) . . ?
O5 Cl2 O8 109.35(8) . . ?
O5 Cl2 O6 110.05(9) . . ?
O7 Cl2 O8 108.81(8) . . ?
O7 Cl2 O5 110.09(9) . . ?
O7 Cl2 O6 110.10(9) . . ?
O6 Cl2 O8 108.41(9) . . ?
O1 Cl1 O2 109.13(10) . . ?
O1 Cl1 O4 109.20(12) . . ?
O1 Cl1 O3 110.08(12) . . ?
O4 Cl1 O2 109.26(12) . . ?
O3 Cl1 O2 109.47(12) . . ?
O3 Cl1 O4 109.69(12) . . ?
C38 N2 Co1 120.05(10) . . ?
C38 N2 C42 120.73(13) . . ?
C42 N2 Co1 119.09(11) . . ?
C6 N3 Co1 113.24(10) . . ?
C1 N3 Co1 129.12(11) . . ?
C1 N3 C6 117.58(13) . . ?
C43 N6 Co1 112.88(10) . . ?
C48 N6 Co1 128.83(11) . . ?
C48 N6 C43 117.95(14) . . ?
C11 N1 Co1 119.74(10) . . ?
C11 N1 C7 120.89(13) . . ?
C7 N1 Co1 118.98(11) . . ?
C12 N4 Co1 114.10(10) . . ?
C17 N4 Co1 127.08(12) . . ?
C17 N4 C12 117.59(15) . . ?
C37 N5 Co1 112.25(11) . . ?
C32 N5 Co1 129.98(12) . . ?
C32 N5 C37 117.60(15) . . ?
N2 C38 C37 114.02(13) . . ?
N2 C38 C39 120.75(14) . . ?
C39 C38 C37 125.23(14) . . ?
N2 C42 C43 114.12(13) . . ?
N2 C42 C41 120.47(14) . . ?
C41 C42 C43 125.37(14) . . ?
N6 C43 C42 113.94(14) . . ?
N6 C43 C44 122.25(15) . . ?
C44 C43 C42 123.72(14) . . ?
N5 C37 C38 114.33(14) . . ?
N5 C37 C36 122.38(15) . . ?
C36 C37 C38 123.28(14) . . ?
N3 C6 C5 122.24(14) . . ?
N3 C6 C7 113.52(13) . . ?
C5 C6 C7 124.24(14) . . ?
N4 C12 C11 112.87(14) . . ?
N4 C12 C13 122.68(15) . . ?
C13 C12 C11 124.11(15) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C3 120.09(15) . . ?
C3 C5 H5 120.0 . . ?
C42 C41 H41 120.2 . . ?
C42 C41 C40 119.59(15) . . ?
C40 C41 H41 120.2 . . ?
C54 C55 C50 119.01(14) . . ?
C56 C55 C54 121.63(15) . . ?
C56 C55 C50 119.35(15) . . ?
C5 C3 C2 117.11(14) . . ?
C5 C3 C4 120.72(15) . . ?
C2 C3 C4 122.15(15) . . ?
C44 C45 C46 120.97(15) . . ?
C47 C45 C44 117.26(15) . . ?
C47 C45 C46 121.77(15) . . ?
C43 C44 C45 119.72(15) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C18 C31 C26 119.24(15) . . ?
C18 C31 C30 122.59(15) . . ?
C30 C31 C26 118.16(16) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 120.07(15) . . ?
C1 C2 H2 120.0 . . ?
C10 C9 C18 120.45(14) . . ?
C8 C9 C18 120.17(14) . . ?
C8 C9 C10 119.13(15) . . ?
N1 C11 C12 112.17(13) . . ?
N1 C11 C10 120.96(14) . . ?
C10 C11 C12 126.58(14) . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.56(14) . . ?
C40 C39 H39 120.2 . . ?
N3 C1 C2 122.84(15) . . ?
N3 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C31 C18 C9 117.94(14) . . ?
C19 C18 C31 121.16(15) . . ?
C19 C18 C9 120.90(15) . . ?
N6 C48 H48 118.6 . . ?
N6 C48 C47 122.89(15) . . ?
C47 C48 H48 118.6 . . ?
C25 C26 C31 119.24(16) . . ?
C25 C26 C27 122.22(16) . . ?
C27 C26 C31 118.54(16) . . ?
C41 C40 C39 118.89(14) . . ?
C41 C40 C49 121.31(14) . . ?
C39 C40 C49 119.76(14) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.97(15) . . ?
C11 C10 H10 120.5 . . ?
C37 C36 H36 120.1 . . ?
C37 C36 C34 119.87(16) . . ?
C34 C36 H36 120.1 . . ?
C55 C54 H54 119.6 . . ?
C53 C54 C55 120.80(16) . . ?
C53 C54 H54 119.6 . . ?
C57 C58 H58 119.5 . . ?
C59 C58 H58 119.5 . . ?
C59 C58 C57 121.08(15) . . ?
C18 C19 C20 122.42(16) . . ?
C18 C19 C24 118.93(16) . . ?
C20 C19 C24 118.65(16) . . ?
C62 C49 C40 118.44(14) . . ?
C50 C49 C40 120.50(13) . . ?
C50 C49 C62 121.05(14) . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.89(16) . . ?
C62 C61 H61 119.6 . . ?
C58 C57 C62 118.52(15) . . ?
C56 C57 C58 121.75(15) . . ?
C56 C57 C62 119.72(14) . . ?
N1 C7 C6 112.66(13) . . ?
N1 C7 C8 120.53(14) . . ?
C8 C7 C6 126.75(14) . . ?
C61 C60 H60 119.7 . . ?
C61 C60 C59 120.68(16) . . ?
C59 C60 H60 119.7 . . ?
C45 C47 H47 120.1 . . ?
C48 C47 C45 119.86(15) . . ?
C48 C47 H47 120.1 . . ?
C49 C62 C61 122.68(15) . . ?
C49 C62 C57 118.96(14) . . ?
C61 C62 C57 118.35(14) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.61(16) . . ?
C24 C25 H25 119.2 . . ?
C36 C34 C35 120.18(17) . . ?
C33 C34 C36 117.25(16) . . ?
C33 C34 C35 122.54(17) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.87(18) . . ?
C21 C20 H20 119.6 . . ?
C55 C56 H56 119.2 . . ?
C57 C56 C55 121.53(15) . . ?
C57 C56 H56 119.2 . . ?
C31 C30 H30 119.4 . . ?
C29 C30 C31 121.26(17) . . ?
C29 C30 H30 119.4 . . ?
C58 C59 C60 120.38(15) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C49 C50 C55 119.18(14) . . ?
C49 C50 C51 122.77(14) . . ?
C51 C50 C55 118.05(15) . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.48(16) . . ?
C14 C13 H13 120.3 . . ?
C25 C24 C19 119.82(16) . . ?
C25 C24 C23 121.83(17) . . ?
C23 C24 C19 118.36(17) . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.87(16) . . ?
C53 C52 H52 119.6 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.06(16) . . ?
C32 C33 H33 120.0 . . ?
C9 C8 H8 120.3 . . ?
C7 C8 C9 119.42(14) . . ?
C7 C8 H8 120.3 . . ?
C13 C14 C15 120.74(17) . . ?
C16 C14 C13 117.39(16) . . ?
C16 C14 C15 121.79(17) . . ?
N4 C17 H17 118.7 . . ?
N4 C17 C16 122.67(16) . . ?
C16 C17 H17 118.7 . . ?
N5 C32 C33 122.78(16) . . ?
N5 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 120.93(16) . . ?
C52 C51 H51 119.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C28 120.35(19) . . ?
C28 C29 H29 119.8 . . ?
C54 C53 C52 120.29(16) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C29 C28 H28 119.6 . . ?
C27 C28 C29 120.75(18) . . ?
C27 C28 H28 119.6 . . ?
C14 C16 H16 119.9 . . ?
C17 C16 C14 120.12(16) . . ?
C17 C16 H16 119.9 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 120.93(18) . . ?
C28 C27 H27 119.5 . . ?
C23 C22 H22 119.7 . . ?
C23 C22 C21 120.51(18) . . ?
C21 C22 H22 119.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.23(18) . . ?
C22 C23 H23 119.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
H9A O9 H9B 107.1 . . ?
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 N2 1.9192(13) . ?
Co1 N3 2.0161(13) . ?
Co1 N6 2.1076(14) . ?
Co1 N1 1.8770(13) . ?
Co1 N4 2.0145(14) . ?
Co1 N5 2.1408(14) . ?
Cl2 O8 1.4487(13) . ?
Cl2 O5 1.4380(14) . ?
Cl2 O7 1.4364(14) . ?
Cl2 O6 1.4448(14) . ?
Cl1 O2 1.4443(17) . ?
Cl1 O1 1.4312(17) . ?
Cl1 O4 1.4394(19) . ?
Cl1 O3 1.4361(18) . ?
N2 C38 1.350(2) . ?
N2 C42 1.357(2) . ?
N3 C6 1.364(2) . ?
N3 C1 1.341(2) . ?
N6 C43 1.357(2) . ?
N6 C48 1.334(2) . ?
N1 C11 1.350(2) . ?
N1 C7 1.3531(19) . ?
N4 C12 1.358(2) . ?
N4 C17 1.343(2) . ?
N5 C37 1.351(2) . ?
N5 C32 1.347(2) . ?
C38 C37 1.483(2) . ?
C38 C39 1.390(2) . ?
C42 C43 1.477(2) . ?
C42 C41 1.392(2) . ?
C43 C44 1.388(2) . ?
C37 C36 1.388(2) . ?
C6 C5 1.386(2) . ?
C6 C7 1.474(2) . ?
C12 C11 1.483(2) . ?
C12 C13 1.381(2) . ?
C5 H5 0.9500 . ?
C5 C3 1.392(2) . ?
C41 H41 0.9500 . ?
C41 C40 1.394(2) . ?
C55 C54 1.430(2) . ?
C55 C56 1.399(2) . ?
C55 C50 1.441(2) . ?
C3 C2 1.396(2) . ?
C3 C4 1.503(2) . ?
C45 C44 1.400(2) . ?
C45 C47 1.391(2) . ?
C45 C46 1.498(2) . ?
C44 H44 0.9500 . ?
C31 C18 1.410(2) . ?
C31 C26 1.440(2) . ?
C31 C30 1.431(2) . ?
C2 H2 0.9500 . ?
C2 C1 1.384(2) . ?
C9 C18 1.496(2) . ?
C9 C10 1.400(2) . ?
C9 C8 1.396(2) . ?
C11 C10 1.390(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(2) . ?
C1 H1 0.9500 . ?
C18 C19 1.408(2) . ?
C48 H48 0.9500 . ?
C48 C47 1.389(2) . ?
C26 C25 1.398(3) . ?
C26 C27 1.434(3) . ?
C40 C49 1.492(2) . ?
C10 H10 0.9500 . ?
C36 H36 0.9500 . ?
C36 C34 1.398(2) . ?
C54 H54 0.9500 . ?
C54 C53 1.361(2) . ?
C58 H58 0.9500 . ?
C58 C57 1.434(2) . ?
C58 C59 1.361(2) . ?
C19 C20 1.427(3) . ?
C19 C24 1.437(2) . ?
C49 C62 1.413(2) . ?
C49 C50 1.408(2) . ?
C61 H61 0.9500 . ?
C61 C60 1.368(2) . ?
C61 C62 1.431(2) . ?
C57 C62 1.437(2) . ?
C57 C56 1.395(2) . ?
C7 C8 1.390(2) . ?
C60 H60 0.9500 . ?
C60 C59 1.416(2) . ?
C47 H47 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.394(3) . ?
C34 C33 1.385(3) . ?
C34 C35 1.506(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.368(3) . ?
C56 H56 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.358(3) . ?
C59 H59 0.9500 . ?
C50 C51 1.432(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(2) . ?
C24 C23 1.435(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.361(2) . ?
C52 C53 1.424(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.385(3) . ?
C8 H8 0.9500 . ?
C14 C16 1.389(3) . ?
C14 C15 1.497(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.380(3) . ?
C32 H32 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C51 H51 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C28 1.422(3) . ?
C53 H53 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.354(3) . ?
C16 H16 0.9500 . ?
C27 H27 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.352(3) . ?
C22 C21 1.426(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C23 H23 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C21 H21 0.9500 . ?
O9 H9A 0.8656 . ?
O9 H9B 0.8711 . ?
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 N2 C38 C37 3.25(17) . . . . ?
Co1 N2 C38 C39 -176.61(11) . . . . ?
Co1 N2 C42 C43 -6.10(17) . . . . ?
Co1 N2 C42 C41 175.99(11) . . . . ?
Co1 N3 C6 C5 -174.97(12) . . . . ?
Co1 N3 C6 C7 4.57(16) . . . . ?
Co1 N3 C1 C2 176.32(12) . . . . ?
Co1 N6 C43 C42 0.38(16) . . . . ?
Co1 N6 C43 C44 176.91(12) . . . . ?
Co1 N6 C48 C47 -173.83(12) . . . . ?
Co1 N1 C11 C12 -2.15(18) . . . . ?
Co1 N1 C11 C10 -176.37(12) . . . . ?
Co1 N1 C7 C6 -2.43(17) . . . . ?
Co1 N1 C7 C8 174.90(12) . . . . ?
Co1 N4 C12 C11 -6.72(17) . . . . ?
Co1 N4 C12 C13 166.82(13) . . . . ?
Co1 N4 C17 C16 -164.71(14) . . . . ?
Co1 N5 C37 C38 -4.72(16) . . . . ?
Co1 N5 C37 C36 173.99(12) . . . . ?
Co1 N5 C32 C33 -172.97(12) . . . . ?
N2 C38 C37 N5 1.42(19) . . . . ?
N2 C38 C37 C36 -177.28(14) . . . . ?
N2 C38 C39 C40 1.0(2) . . . . ?
N2 C42 C43 N6 3.42(19) . . . . ?
N2 C42 C43 C44 -173.05(14) . . . . ?
N2 C42 C41 C40 0.3(2) . . . . ?
N3 Co1 N1 C11 176.85(13) . . . . ?
N3 Co1 N1 C7 3.89(11) . . . . ?
N3 C6 C5 C3 -2.1(2) . . . . ?
N3 C6 C7 N1 -1.64(19) . . . . ?
N3 C6 C7 C8 -178.77(15) . . . . ?
N6 Co1 N1 C11 83.91(12) . . . . ?
N6 Co1 N1 C7 -89.05(12) . . . . ?
N6 C43 C44 C45 -2.5(2) . . . . ?
N6 C48 C47 C45 -1.4(2) . . . . ?
N1 C11 C10 C9 2.9(2) . . . . ?
N1 C7 C8 C9 0.1(2) . . . . ?
N4 Co1 N1 C11 -1.13(12) . . . . ?
N4 Co1 N1 C7 -174.09(12) . . . . ?
N4 C12 C11 N1 5.8(2) . . . . ?
N4 C12 C11 C10 179.64(15) . . . . ?
N4 C12 C13 C14 -0.8(3) . . . . ?
N4 C17 C16 C14 0.0(3) . . . . ?
N5 Co1 N1 C11 -91.71(12) . . . . ?
N5 Co1 N1 C7 95.33(12) . . . . ?
N5 C37 C36 C34 -0.2(2) . . . . ?
C38 N2 C42 C43 178.08(13) . . . . ?
C38 N2 C42 C41 0.2(2) . . . . ?
C38 C37 C36 C34 178.37(14) . . . . ?
C38 C39 C40 C41 -0.6(2) . . . . ?
C38 C39 C40 C49 -178.52(14) . . . . ?
C42 N2 C38 C37 179.02(13) . . . . ?
C42 N2 C38 C39 -0.8(2) . . . . ?
C42 C43 C44 C45 173.68(14) . . . . ?
C42 C41 C40 C39 0.0(2) . . . . ?
C42 C41 C40 C49 177.85(14) . . . . ?
C43 N6 C48 C47 -1.0(2) . . . . ?
C43 C42 C41 C40 -177.40(14) . . . . ?
C37 N5 C32 C33 1.7(2) . . . . ?
C37 C38 C39 C40 -178.79(14) . . . . ?
C37 C36 C34 C33 2.0(2) . . . . ?
C37 C36 C34 C35 -176.12(15) . . . . ?
C6 N3 C1 C2 -0.7(2) . . . . ?
C6 C5 C3 C2 -0.1(2) . . . . ?
C6 C5 C3 C4 -178.50(14) . . . . ?
C6 C7 C8 C9 177.00(15) . . . . ?
C12 N4 C17 C16 1.8(3) . . . . ?
C12 C11 C10 C9 -170.43(15) . . . . ?
C12 C13 C14 C16 2.5(3) . . . . ?
C12 C13 C14 C15 -174.30(17) . . . . ?
C5 C6 C7 N1 177.88(14) . . . . ?
C5 C6 C7 C8 0.7(3) . . . . ?
C5 C3 C2 C1 1.9(2) . . . . ?
C41 C42 C43 N6 -178.80(14) . . . . ?
C41 C42 C43 C44 4.7(2) . . . . ?
C41 C40 C49 C62 -85.37(19) . . . . ?
C41 C40 C49 C50 95.90(19) . . . . ?
C55 C54 C53 C52 1.0(3) . . . . ?
C55 C50 C51 C52 2.0(2) . . . . ?
C3 C2 C1 N3 -1.5(2) . . . . ?
C44 C45 C47 C48 1.8(2) . . . . ?
C31 C18 C19 C20 -179.54(15) . . . . ?
C31 C18 C19 C24 0.0(2) . . . . ?
C31 C26 C25 C24 -0.3(2) . . . . ?
C31 C26 C27 C28 0.7(3) . . . . ?
C31 C30 C29 C28 0.8(3) . . . . ?
C9 C18 C19 C20 0.2(2) . . . . ?
C9 C18 C19 C24 179.81(14) . . . . ?
C11 N1 C7 C6 -175.30(14) . . . . ?
C11 N1 C7 C8 2.0(2) . . . . ?
C11 C12 C13 C14 172.03(15) . . . . ?
C39 C38 C37 N5 -178.74(14) . . . . ?
C39 C38 C37 C36 2.6(2) . . . . ?
C39 C40 C49 C62 92.50(18) . . . . ?
C39 C40 C49 C50 -86.22(19) . . . . ?
C1 N3 C6 C5 2.5(2) . . . . ?
C1 N3 C6 C7 -177.98(13) . . . . ?
C18 C31 C26 C25 1.0(2) . . . . ?
C18 C31 C26 C27 -178.45(15) . . . . ?
C18 C31 C30 C29 177.64(17) . . . . ?
C18 C9 C10 C11 173.51(15) . . . . ?
C18 C9 C8 C7 -174.98(15) . . . . ?
C18 C19 C20 C21 178.30(17) . . . . ?
C18 C19 C24 C25 0.7(2) . . . . ?
C18 C19 C24 C23 -178.99(15) . . . . ?
C48 N6 C43 C42 -173.53(13) . . . . ?
C48 N6 C43 C44 3.0(2) . . . . ?
C26 C31 C18 C9 179.35(14) . . . . ?
C26 C31 C18 C19 -0.9(2) . . . . ?
C26 C31 C30 C29 -1.0(3) . . . . ?
C26 C25 C24 C19 -0.5(2) . . . . ?
C26 C25 C24 C23 179.12(16) . . . . ?
C40 C49 C62 C61 3.9(2) . . . . ?
C40 C49 C62 C57 -175.07(14) . . . . ?
C40 C49 C50 C55 178.86(14) . . . . ?
C40 C49 C50 C51 -1.6(2) . . . . ?
C10 C9 C18 C31 -85.76(19) . . . . ?
C10 C9 C18 C19 94.47(19) . . . . ?
C10 C9 C8 C7 -0.6(2) . . . . ?
C36 C34 C33 C32 -1.9(2) . . . . ?
C54 C55 C56 C57 -177.65(15) . . . . ?
C54 C55 C50 C49 177.23(14) . . . . ?
C54 C55 C50 C51 -2.3(2) . . . . ?
C58 C57 C62 C49 175.55(14) . . . . ?
C58 C57 C62 C61 -3.5(2) . . . . ?
C58 C57 C56 C55 -178.98(15) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C19 C24 C23 C22 0.5(3) . . . . ?
C49 C50 C51 C52 -177.58(16) . . . . ?
C61 C60 C59 C58 -2.0(3) . . . . ?
C57 C58 C59 C60 0.4(2) . . . . ?
C7 N1 C11 C12 170.68(13) . . . . ?
C7 N1 C11 C10 -3.5(2) . . . . ?
C7 C6 C5 C3 178.40(14) . . . . ?
C60 C61 C62 C49 -177.00(15) . . . . ?
C60 C61 C62 C57 2.0(2) . . . . ?
C47 C45 C44 C43 0.0(2) . . . . ?
C62 C49 C50 C55 0.2(2) . . . . ?
C62 C49 C50 C51 179.72(15) . . . . ?
C62 C61 C60 C59 0.7(3) . . . . ?
C62 C57 C56 C55 0.6(2) . . . . ?
C25 C26 C27 C28 -178.74(17) . . . . ?
C25 C24 C23 C22 -179.18(18) . . . . ?
C34 C33 C32 N5 0.0(3) . . . . ?
C20 C19 C24 C25 -179.75(16) . . . . ?
C20 C19 C24 C23 0.6(2) . . . . ?
C56 C55 C54 C53 -178.21(16) . . . . ?
C56 C55 C50 C49 -3.6(2) . . . . ?
C56 C55 C50 C51 176.80(14) . . . . ?
C56 C57 C62 C49 -4.1(2) . . . . ?
C56 C57 C62 C61 176.88(15) . . . . ?
C30 C31 C18 C9 0.8(2) . . . . ?
C30 C31 C18 C19 -179.47(15) . . . . ?
C30 C31 C26 C25 179.67(15) . . . . ?
C30 C31 C26 C27 0.2(2) . . . . ?
C30 C29 C28 C27 0.1(3) . . . . ?
C59 C58 C57 C62 2.4(2) . . . . ?
C59 C58 C57 C56 -178.01(15) . . . . ?
C50 C55 C54 C53 0.9(2) . . . . ?
C50 C55 C56 C57 3.2(2) . . . . ?
C50 C49 C62 C61 -177.35(15) . . . . ?
C50 C49 C62 C57 3.7(2) . . . . ?
C13 C12 C11 N1 -167.62(15) . . . . ?
C13 C12 C11 C10 6.2(3) . . . . ?
C13 C14 C16 C17 -2.2(3) . . . . ?
C24 C19 C20 C21 -1.3(3) . . . . ?
C8 C9 C18 C31 88.50(19) . . . . ?
C8 C9 C18 C19 -91.28(19) . . . . ?
C8 C9 C10 C11 -0.8(2) . . . . ?
C17 N4 C12 C11 -174.94(14) . . . . ?
C17 N4 C12 C13 -1.4(2) . . . . ?
C32 N5 C37 C38 179.66(13) . . . . ?
C32 N5 C37 C36 -1.6(2) . . . . ?
C4 C3 C2 C1 -179.78(15) . . . . ?
C51 C52 C53 C54 -1.4(3) . . . . ?
C46 C45 C44 C43 -179.69(14) . . . . ?
C46 C45 C47 C48 -178.46(15) . . . . ?
C29 C28 C27 C26 -0.9(3) . . . . ?
C53 C52 C51 C50 -0.1(3) . . . . ?
C27 C26 C25 C24 179.12(16) . . . . ?
C35 C34 C33 C32 176.16(17) . . . . ?
C23 C22 C21 C20 0.2(3) . . . . ?
C15 C14 C16 C17 174.61(18) . . . . ?
C21 C22 C23 C24 -0.9(3) . . . . ?
