#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:14:52 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272591 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/58/1565814.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_1565814
loop_
_publ_author_name
'Zhou, Weinan'
'Sarma, Tridib'
'Su, Yonghuan'
'Lei, Chuanhu'
'Sessler, Jonathan L.'
_publ_section_title
;
 Kinetic trapping of a cobalt(ii) metallocage using a carbazole-containing
 expanded carbaporphyrinoid ligand
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              692
_journal_page_last               697
_journal_paper_doi               10.1039/D1SC06514A
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety
'C76 H79 Co2 N8 O, 1.167(Cl), C H Cl3, 0.667(H2 O)'
_chemical_formula_sum            'C77 H81.33 Cl4.17 Co2 N8 O1.67'
_chemical_formula_weight         1411.06
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-08-25 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   31.1312(4)
_cell_length_b                   31.1312(4)
_cell_length_c                   15.5307(3)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.11
_cell_measurement_theta_min      2.84
_cell_volume                     13035.1(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            165078
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.408
_diffrn_reflns_theta_min         2.839
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.496
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5525
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1002 before and 0.0763 after correction.
The Ratio of minimum to maximum transmission is 0.7336.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            DarkCyan
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_description       block
_exptl_crystal_F_000             4425
_exptl_crystal_preparation       'Magnetic properties'
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         15952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0976P)²+11.8377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12191
_reflns_number_total             15952
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06514a2.cif
_cod_data_source_block           ta_a_sq
_cod_depositor_comments
'Adding full bibliography for 1565814--1565817.cif.'
_cod_original_cell_volume        13035.1(4)
_cod_database_code               1565814
_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, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H2A(0.33333) H2B(0.33333) H3A(0.33333) H3B(0.33333)
3.a Riding coordinates:
 O2(H2A,H2B), O3(H3A,H3B)
3.b Ternary CH refined with riding coordinates:
 C77(H77)
3.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C14(H14A,H14B), C16(H16A,H16B), C23(H23A,H23B),
 C25(H25A,H25B), C43(H43A,H43B), C45(H45A,H45B), C52(H52A,H52B), C54(H54A,H54B),
  C61(H61A,H61B), C63(H63A,H63B)
3.d Aromatic/amide H refined with riding coordinates:
 N4(H4), N8(H8), C9(H9), C18(H18), C28(H28), C29(H29), C32(H32), C33(H33),
 C35(H35), C38(H38), C47(H47), C56(H56), C66(H66), C67(H67), C70(H70), C71(H71),
  C73(H73), C76(H76)
3.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C),
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C62(H62A,H62B,H62C), C64(H64A,
 H64B,H64C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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 0.17865(2) 0.41298(2) 0.35380(3) 0.03737(14) Uani 1 1 d . . . . .
Co2 Co 0.11655(2) 0.43124(2) 0.18213(3) 0.03727(14) Uani 1 1 d . . . . .
O1 O 0.16894(8) 0.45119(9) 0.26599(15) 0.0376(5) Uani 1 1 d . . . . .
N1 N 0.17730(10) 0.35170(10) 0.30730(18) 0.0399(6) Uani 1 1 d . . . . .
N2 N 0.11382(10) 0.37443(11) 0.41135(19) 0.0431(7) Uani 1 1 d . . . . .
N3 N 0.20386(10) 0.46501(10) 0.44814(17) 0.0367(6) Uani 1 1 d . . . . .
N4 N 0.42203(10) 0.59118(10) 0.36235(18) 0.0387(6) Uani 1 1 d . . . . .
H4 H 0.428316 0.621955 0.357429 0.046 Uiso 1 1 calc R U . . .
N5 N 0.60071(10) 0.64778(10) 0.23322(19) 0.0411(6) Uani 1 1 d . . . . .
N6 N 0.63075(10) 0.73540(11) 0.12600(19) 0.0423(7) Uani 1 1 d . . . . .
N7 N 0.52704(10) 0.68953(10) 0.08520(17) 0.0386(6) Uani 1 1 d . . . . .
N8 N 0.32078(10) 0.52096(10) 0.17495(18) 0.0396(6) Uani 1 1 d . . . . .
H8 H 0.300788 0.533281 0.177197 0.047 Uiso 1 1 calc R U . . .
C1 C 0.20997(13) 0.34561(12) 0.2604(2) 0.0390(7) Uani 1 1 d . . . . .
C2 C 0.19032(13) 0.29391(12) 0.2372(2) 0.0418(8) Uani 1 1 d . . . . .
C3 C 0.14395(13) 0.26908(13) 0.2710(2) 0.0436(8) Uani 1 1 d . . . . .
C4 C 0.13503(13) 0.30425(12) 0.3161(2) 0.0420(8) Uani 1 1 d . . . . .
C5 C 0.21382(15) 0.27268(14) 0.1788(2) 0.0496(9) Uani 1 1 d . . . . .
H5A H 0.239816 0.299948 0.144042 0.060 Uiso 1 1 calc R U . . .
H5B H 0.188257 0.249024 0.138571 0.060 Uiso 1 1 calc R U . . .
C6 C 0.23711(17) 0.24596(15) 0.2259(3) 0.0593(10) Uani 1 1 d . . . . .
H6A H 0.250458 0.232327 0.183573 0.089 Uiso 1 1 calc R U . . .
H6B H 0.211785 0.218961 0.260823 0.089 Uiso 1 1 calc R U . . .
H6C H 0.263960 0.269533 0.263210 0.089 Uiso 1 1 calc R U . . .
C7 C 0.10774(16) 0.21421(14) 0.2669(3) 0.0568(10) Uani 1 1 d . . . . .
H7A H 0.115619 0.200155 0.216170 0.068 Uiso 1 1 calc R U . . .
H7B H 0.073895 0.208953 0.258847 0.068 Uiso 1 1 calc R U . . .
C8 C 0.10833(18) 0.18620(16) 0.3477(3) 0.0734(13) Uani 1 1 d . . . . .
H8A H 0.084297 0.150798 0.341031 0.110 Uiso 1 1 calc R U . . .
H8B H 0.099485 0.199138 0.398056 0.110 Uiso 1 1 calc R U . . .
H8C H 0.141583 0.190749 0.355685 0.110 Uiso 1 1 calc R U . . .
C9 C 0.09155(13) 0.29327(13) 0.3570(2) 0.0467(8) Uani 1 1 d . . . . .
H9 H 0.065940 0.259542 0.354511 0.056 Uiso 1 1 calc R U . . .
C10 C 0.07995(13) 0.32546(13) 0.4020(2) 0.0441(8) Uani 1 1 d . . . . .
C11 C 0.03540(13) 0.31430(15) 0.4472(3) 0.0534(9) Uani 1 1 d . . . . .
C12 C 0.04343(13) 0.35763(15) 0.4840(3) 0.0537(9) Uani 1 1 d . . . . .
C13 C 0.09262(13) 0.39484(14) 0.4615(2) 0.0444(8) Uani 1 1 d . . . . .
C14 C -0.01051(16) 0.26393(17) 0.4539(3) 0.0739(13) Uani 1 1 d . . . . .
H14A H -0.040108 0.267856 0.450052 0.089 Uiso 1 1 calc R U . . .
H14B H -0.011436 0.243394 0.404469 0.089 Uiso 1 1 calc R U . . .
C15 C -0.0130(3) 0.2381(3) 0.5332(5) 0.161(4) Uani 1 1 d . . . . .
H15A H 0.011820 0.227527 0.531744 0.241 Uiso 1 1 calc R U . . .
H15B H -0.046144 0.208968 0.539249 0.241 Uiso 1 1 calc R U . . .
H15C H -0.006344 0.260401 0.582249 0.241 Uiso 1 1 calc R U . . .
C16 C 0.01053(15) 0.36658(18) 0.5436(3) 0.0710(13) Uani 1 1 d . . . . .
H16A H -0.023826 0.338370 0.539382 0.085 Uiso 1 1 calc R U . . .
H16B H 0.010293 0.396895 0.525139 0.085 Uiso 1 1 calc R U . . .
C17 C 0.0277(2) 0.3726(2) 0.6377(3) 0.0812(15) Uani 1 1 d . . . . .
H17A H 0.061251 0.401244 0.642605 0.122 Uiso 1 1 calc R U . . .
H17B H 0.027826 0.342612 0.656417 0.122 Uiso 1 1 calc R U . . .
H17C H 0.004991 0.377820 0.674078 0.122 Uiso 1 1 calc R U . . .
C18 C 0.11931(13) 0.44427(14) 0.4899(2) 0.0437(8) Uani 1 1 d . . . . .
H18 H 0.100118 0.457157 0.514423 0.052 Uiso 1 1 calc R U . . .
C19 C 0.16911(13) 0.47605(13) 0.4867(2) 0.0417(8) Uani 1 1 d . . . . .
C20 C 0.19566(14) 0.52337(13) 0.5289(2) 0.0426(8) Uani 1 1 d . . . . .
C21 C 0.24514(13) 0.54028(12) 0.5201(2) 0.0404(7) Uani 1 1 d . . . . .
C22 C 0.24865(12) 0.50339(12) 0.4668(2) 0.0375(7) Uani 1 1 d . . . . .
C23 C 0.17128(16) 0.54648(15) 0.5802(3) 0.0544(10) Uani 1 1 d . . . . .
H23A H 0.139087 0.537635 0.553201 0.065 Uiso 1 1 calc R U . . .
H23B H 0.192471 0.583023 0.577984 0.065 Uiso 1 1 calc R U . . .
C24 C 0.1625(2) 0.5300(2) 0.6736(3) 0.0814(15) Uani 1 1 d . . . . .
H24A H 0.194427 0.540224 0.701572 0.122 Uiso 1 1 calc R U . . .
H24B H 0.141733 0.493850 0.676293 0.122 Uiso 1 1 calc R U . . .
H24C H 0.145803 0.545387 0.703166 0.122 Uiso 1 1 calc R U . . .
C25 C 0.28617(15) 0.58326(13) 0.5651(2) 0.0503(9) Uani 1 1 d . . . . .
H25A H 0.273773 0.604620 0.588551 0.060 Uiso 1 1 calc R U . . .
H25B H 0.312837 0.603141 0.523309 0.060 Uiso 1 1 calc R U . . .
C26 C 0.30743(17) 0.56689(17) 0.6384(3) 0.0672(12) Uani 1 1 d . . . . .
H26A H 0.323313 0.549115 0.614676 0.101 Uiso 1 1 calc R U . . .
H26B H 0.280615 0.544948 0.677428 0.101 Uiso 1 1 calc R U . . .
H26C H 0.332010 0.596111 0.670192 0.101 Uiso 1 1 calc R U . . .
C27 C 0.29417(12) 0.50522(12) 0.4380(2) 0.0362(7) Uani 1 1 d . . . . .
C28 C 0.29779(13) 0.46161(12) 0.4368(2) 0.0390(7) Uani 1 1 d . . . . .
H28 H 0.269993 0.430883 0.453390 0.047 Uiso 1 1 calc R U . . .
C29 C 0.34060(13) 0.46305(12) 0.4122(2) 0.0393(7) Uani 1 1 d . . . . .
H29 H 0.342353 0.433452 0.411233 0.047 Uiso 1 1 calc R U . . .
C30 C 0.38161(12) 0.50789(12) 0.3885(2) 0.0365(7) Uani 1 1 d . . . . .
C31 C 0.43143(12) 0.52333(12) 0.3608(2) 0.0390(7) Uani 1 1 d . . . . .
C32 C 0.45881(14) 0.49933(13) 0.3475(2) 0.0463(8) Uani 1 1 d . . . . .
H32 H 0.443917 0.464603 0.356498 0.056 Uiso 1 1 calc R U . . .
C33 C 0.50731(14) 0.52642(13) 0.3212(3) 0.0482(9) Uani 1 1 d . . . . .
H33 H 0.525477 0.509813 0.311453 0.058 Uiso 1 1 calc R U . . .
C34 C 0.53110(13) 0.57830(13) 0.3083(2) 0.0414(8) Uani 1 1 d . . . . .
C35 C 0.50421(12) 0.60258(12) 0.3206(2) 0.0395(7) Uani 1 1 d . . . . .
H35 H 0.519321 0.637359 0.311895 0.047 Uiso 1 1 calc R U . . .
C36 C 0.45505(12) 0.57505(12) 0.3456(2) 0.0382(7) Uani 1 1 d . . . . .
C37 C 0.37752(12) 0.55134(12) 0.3881(2) 0.0358(7) Uani 1 1 d . . . . .
C38 C 0.33464(12) 0.55045(12) 0.4129(2) 0.0365(7) Uani 1 1 d . . . . .
H38 H 0.332636 0.579911 0.412933 0.044 Uiso 1 1 calc R U . . .
C39 C 0.58291(13) 0.60665(13) 0.2834(2) 0.0422(8) Uani 1 1 d . . . . .
C40 C 0.62267(14) 0.59779(14) 0.3096(3) 0.0494(9) Uani 1 1 d . . . . .
C41 C 0.66513(13) 0.63478(14) 0.2732(3) 0.0504(9) Uani 1 1 d . . . . .
C42 C 0.65222(13) 0.66668(13) 0.2266(2) 0.0444(8) Uani 1 1 d . . . . .
C43 C 0.61956(17) 0.55917(16) 0.3720(3) 0.0634(11) Uani 1 1 d . . . . .
H43A H 0.647213 0.575553 0.413660 0.076 Uiso 1 1 calc R U . . .
H43B H 0.588217 0.546081 0.404848 0.076 Uiso 1 1 calc R U . . .
C44 C 0.6215(2) 0.51626(18) 0.3322(4) 0.0823(15) Uani 1 1 d . . . . .
H44A H 0.596962 0.502124 0.285828 0.123 Uiso 1 1 calc R U . . .
H44B H 0.614112 0.490878 0.376122 0.123 Uiso 1 1 calc R U . . .
H44C H 0.654718 0.527758 0.308706 0.123 Uiso 1 1 calc R U . . .
C45 C 0.71663(15) 0.64174(17) 0.2766(3) 0.0686(13) Uani 1 1 d . . . . .
H45A H 0.740627 0.677011 0.288881 0.082 Uiso 1 1 calc R U . . .
H45B H 0.718352 0.621709 0.324557 0.082 Uiso 1 1 calc R U . . .
C46 C 0.73148(19) 0.6271(2) 0.1946(5) 0.0964(19) Uani 1 1 d . . . . .
H46A H 0.730453 0.647141 0.146892 0.145 Uiso 1 1 calc R U . . .
H46B H 0.708478 0.591894 0.182834 0.145 Uiso 1 1 calc R U . . .
H46C H 0.765210 0.632555 0.200483 0.145 Uiso 1 1 calc R U . . .
C47 C 0.68564(13) 0.70964(13) 0.1859(2) 0.0438(8) Uani 1 1 d . . . . .
H47 H 0.719330 0.717773 0.189856 0.053 Uiso 1 1 calc R U . . .
C48 C 0.67719(12) 0.74330(13) 0.1394(2) 0.0421(8) Uani 1 1 d . . . . .
C49 C 0.71286(13) 0.78786(13) 0.0971(2) 0.0438(8) Uani 1 1 d . . . . .
C50 C 0.68644(13) 0.80719(13) 0.0579(2) 0.0425(8) Uani 1 1 d . . . . .
C51 C 0.63534(13) 0.77331(13) 0.0758(2) 0.0413(8) Uani 1 1 d . . . . .
C52 C 0.76727(13) 0.80619(15) 0.0944(3) 0.0524(9) Uani 1 1 d . . . . .
H52A H 0.778250 0.801948 0.151964 0.063 Uiso 1 1 calc R U . . .
H52B H 0.785053 0.842096 0.080968 0.063 Uiso 1 1 calc R U . . .
C53 C 0.78143(17) 0.7793(2) 0.0279(3) 0.0755(14) Uani 1 1 d . . . . .
H53A H 0.817628 0.794781 0.025480 0.113 Uiso 1 1 calc R U . . .
H53B H 0.768860 0.781597 -0.028805 0.113 Uiso 1 1 calc R U . . .
H53C H 0.766913 0.744402 0.044235 0.113 Uiso 1 1 calc R U . . .
C54 C 0.70605(15) 0.85278(13) 0.0035(3) 0.0510(9) Uani 1 1 d . . . . .
H54A H 0.739863 0.877100 0.023455 0.061 Uiso 1 1 calc R U . . .
H54B H 0.684824 0.867784 0.011780 0.061 Uiso 1 1 calc R U . . .
C55 C 0.7081(2) 0.84316(18) -0.0918(3) 0.0722(13) Uani 1 1 d . . . . .
H55A H 0.674457 0.820740 -0.112981 0.108 Uiso 1 1 calc R U . . .
H55B H 0.728705 0.827934 -0.100583 0.108 Uiso 1 1 calc R U . . .
H55C H 0.722366 0.874603 -0.123319 0.108 Uiso 1 1 calc R U . . .
C56 C 0.59300(13) 0.77343(13) 0.0434(2) 0.0425(8) Uani 1 1 d . . . . .
H56 H 0.598928 0.803153 0.015865 0.051 Uiso 1 1 calc R U . . .
C57 C 0.54474(13) 0.73637(13) 0.0465(2) 0.0425(8) Uani 1 1 d . . . . .
C58 C 0.50303(14) 0.73738(14) 0.0057(2) 0.0480(8) Uani 1 1 d . . . . .
C59 C 0.46201(13) 0.69201(15) 0.0187(2) 0.0488(9) Uani 1 1 d . . . . .
C60 C 0.47846(13) 0.66368(13) 0.0696(2) 0.0414(8) Uani 1 1 d . . . . .
C61 C 0.50669(16) 0.78037(17) -0.0444(3) 0.0649(12) Uani 1 1 d . . . . .
H61A H 0.476890 0.783135 -0.032783 0.078 Uiso 1 1 calc R U . . .
H61B H 0.536014 0.811336 -0.024274 0.078 Uiso 1 1 calc R U . . .
C62 C 0.5110(2) 0.7752(2) -0.1388(3) 0.0937(18) Uani 1 1 d . . . . .
H62A H 0.484030 0.742922 -0.158001 0.141 Uiso 1 1 calc R U . . .
H62B H 0.542956 0.777685 -0.151584 0.141 Uiso 1 1 calc R U . . .
H62C H 0.508758 0.801696 -0.169002 0.141 Uiso 1 1 calc R U . . .
C63 C 0.41216(15) 0.67405(18) -0.0227(3) 0.0664(13) Uani 1 1 d . . . . .
H63A H 0.386082 0.658913 0.021978 0.080 Uiso 1 1 calc R U . . .
H63B H 0.410956 0.702811 -0.047068 0.080 Uiso 1 1 calc R U . . .
C64 C 0.40126(18) 0.6368(2) -0.0927(3) 0.0850(16) Uani 1 1 d . . . . .
H64A H 0.398722 0.606702 -0.067878 0.128 Uiso 1 1 calc R U . . .
H64B H 0.428062 0.650793 -0.135301 0.128 Uiso 1 1 calc R U . . .
H64C H 0.369857 0.628656 -0.120673 0.128 Uiso 1 1 calc R U . . .
C65 C 0.44770(12) 0.61252(13) 0.1005(2) 0.0406(7) Uani 1 1 d . . . . .
C66 C 0.46757(13) 0.58074(14) 0.1063(2) 0.0449(8) Uani 1 1 d . . . . .
H66 H 0.501301 0.592984 0.091181 0.054 Uiso 1 1 calc R U . . .
C67 C 0.43939(13) 0.53253(13) 0.1332(2) 0.0428(8) Uani 1 1 d . . . . .
H67 H 0.453515 0.511691 0.136672 0.051 Uiso 1 1 calc R U . . .
C68 C 0.38977(13) 0.51427(13) 0.1554(2) 0.0393(7) Uani 1 1 d . . . . .
C69 C 0.35011(12) 0.46732(12) 0.1834(2) 0.0379(7) Uani 1 1 d . . . . .
C70 C 0.34516(13) 0.42089(13) 0.2001(2) 0.0440(8) Uani 1 1 d . . . . .
H70 H 0.372875 0.416159 0.193825 0.053 Uiso 1 1 calc R U . . .
C71 C 0.30041(13) 0.38246(13) 0.2254(2) 0.0434(8) Uani 1 1 d . . . . .
H71 H 0.297470 0.351149 0.237146 0.052 Uiso 1 1 calc R U . . .
C72 C 0.25824(12) 0.38807(12) 0.2345(2) 0.0383(7) Uani 1 1 d . . . . .
C73 C 0.26205(12) 0.43362(12) 0.2188(2) 0.0381(7) Uani 1 1 d . . . . .
H73 H 0.234055 0.437939 0.224540 0.046 Uiso 1 1 calc R U . . .
C74 C 0.30821(12) 0.47307(12) 0.1944(2) 0.0361(7) Uani 1 1 d . . . . .
C75 C 0.37029(12) 0.54661(12) 0.1511(2) 0.0384(7) Uani 1 1 d . . . . .
C76 C 0.39843(12) 0.59529(13) 0.1242(2) 0.0396(7) Uani 1 1 d . . . . .
H76 H 0.384641 0.616458 0.121900 0.048 Uiso 1 1 calc R U . . .
Cl1 Cl 0.000000 0.000000 0.000000 0.0812(8) Uani 1 6 d S T P . .
Cl2 Cl 0.43649(4) 0.69161(4) 0.26840(7) 0.0662(3) Uani 1 1 d . . . . .
Cl3 Cl 0.58241(7) 0.78558(7) 0.65108(11) 0.1244(7) Uani 1 1 d . . . . .
Cl4 Cl 0.66364(6) 0.85095(5) 0.54166(9) 0.0864(4) Uani 1 1 d . . . . .
Cl5 Cl 0.68005(11) 0.80018(10) 0.68144(14) 0.1542(9) Uani 1 1 d . . . . .
C77 C 0.6377(3) 0.7965(2) 0.6045(3) 0.0959(19) Uani 1 1 d . . . . .
H77 H 0.630215 0.768076 0.565437 0.115 Uiso 1 1 calc R U . . .
O2 O 0.333333 0.666667 0.3813(5) 0.113(2) Uani 1 3 d S T P . .
H2A H 0.356290 0.665450 0.353771 0.169 Uiso 0.3333 1 d R U P . .
H2B H 0.319990 0.682180 0.359351 0.169 Uiso 0.3333 1 d R U P . .
O3 O 0.333333 0.666667 0.1619(6) 0.149(3) Uani 1 3 d S T P . .
H3A H 0.316900 0.678020 0.187187 0.224 Uiso 0.3333 1 d R U P . .
H3B H 0.350770 0.658150 0.191607 0.224 Uiso 0.3333 1 d R U P . .
H1 H 0.1923(17) 0.4803(17) 0.267(3) 0.057(13) Uiso 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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N1 113.19(11) . . ?
O1 Co1 N2 105.50(11) . . ?
O1 Co1 N3 97.78(10) . . ?
N1 Co1 N3 146.01(11) . . ?
N2 Co1 N1 93.19(12) . . ?
N2 Co1 N3 91.62(12) . . ?
O1 Co2 N5 114.47(11) . 3_565 ?
O1 Co2 N6 109.10(11) . 3_565 ?
O1 Co2 N7 94.74(11) . 3_565 ?
N6 Co2 N5 93.46(12) 3_565 3_565 ?
N6 Co2 N7 91.47(11) 3_565 3_565 ?
N7 Co2 N5 146.72(12) 3_565 3_565 ?
Co1 O1 Co2 130.21(13) . . ?
Co1 O1 H1 110(3) . . ?
Co2 O1 H1 120(3) . . ?
C1 N1 Co1 132.0(2) . . ?
C1 N1 C4 106.3(3) . . ?
C4 N1 Co1 121.5(2) . . ?
C10 N2 Co1 128.1(2) . . ?
C10 N2 C13 107.3(3) . . ?
C13 N2 Co1 124.1(2) . . ?
C19 N3 Co1 117.4(2) . . ?
C22 N3 Co1 133.2(2) . . ?
C22 N3 C19 105.8(3) . . ?
C36 N4 H4 125.5 . . ?
C36 N4 C37 108.9(3) . . ?
C37 N4 H4 125.5 . . ?
C39 N5 Co2 132.7(2) . 2_665 ?
C39 N5 C42 106.2(3) . . ?
C42 N5 Co2 120.8(2) . 2_665 ?
C48 N6 Co2 127.4(2) . 2_665 ?
C48 N6 C51 106.9(3) . . ?
C51 N6 Co2 125.1(2) . 2_665 ?
C57 N7 Co2 116.7(2) . 2_665 ?
C60 N7 Co2 131.6(2) . 2_665 ?
C60 N7 C57 106.6(3) . . ?
C74 N8 H8 125.8 . . ?
C74 N8 C75 108.4(3) . . ?
C75 N8 H8 125.8 . . ?
N1 C1 C2 111.3(3) . . ?
N1 C1 C72 121.8(3) . . ?
C2 C1 C72 126.9(3) . . ?
C1 C2 C5 127.4(3) . . ?
C3 C2 C1 105.9(3) . . ?
C3 C2 C5 126.4(3) . . ?
C2 C3 C4 108.1(3) . . ?
C2 C3 C7 127.6(3) . . ?
C4 C3 C7 124.3(3) . . ?
N1 C4 C3 108.4(3) . . ?
C9 C4 N1 126.3(3) . . ?
C9 C4 C3 125.2(3) . . ?
C2 C5 H5A 108.6 . . ?
C2 C5 H5B 108.6 . . ?
C2 C5 C6 114.6(3) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 108.9 . . ?
C3 C7 H7B 108.9 . . ?
C3 C7 C8 113.3(3) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9 115.7 . . ?
C4 C9 C10 128.5(3) . . ?
C10 C9 H9 115.7 . . ?
N2 C10 C9 121.3(3) . . ?
N2 C10 C11 109.5(3) . . ?
C9 C10 C11 129.2(3) . . ?
C10 C11 C14 125.8(4) . . ?
C12 C11 C10 106.7(3) . . ?
C12 C11 C14 127.4(4) . . ?
C11 C12 C13 106.9(3) . . ?
C11 C12 C16 129.3(4) . . ?
C13 C12 C16 123.6(4) . . ?
N2 C13 C12 109.5(3) . . ?
N2 C13 C18 122.0(3) . . ?
C18 C13 C12 128.2(3) . . ?
C11 C14 H14A 108.9 . . ?
C11 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C11 113.3(5) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
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 . . ?
C12 C16 H16A 109.1 . . ?
C12 C16 H16B 109.1 . . ?
C12 C16 C17 112.3(4) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18 115.9 . . ?
C19 C18 C13 128.3(3) . . ?
C19 C18 H18 115.9 . . ?
N3 C19 C20 108.8(3) . . ?
C18 C19 N3 124.6(3) . . ?
C18 C19 C20 126.2(3) . . ?
C19 C20 C23 124.1(3) . . ?
C21 C20 C19 108.1(3) . . ?
C21 C20 C23 127.6(3) . . ?
C20 C21 C22 105.5(3) . . ?
C20 C21 C25 126.8(3) . . ?
C22 C21 C25 127.3(3) . . ?
N3 C22 C21 111.7(3) . . ?
N3 C22 C27 121.7(3) . . ?
C27 C22 C21 126.5(3) . . ?
C20 C23 H23A 109.0 . . ?
C20 C23 H23B 109.0 . . ?
C20 C23 C24 113.1(3) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.3 . . ?
C21 C25 H25B 109.3 . . ?
C21 C25 C26 111.8(3) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C22 120.5(3) . . ?
C38 C27 C22 119.6(3) . . ?
C38 C27 C28 119.9(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 135.2(3) . . ?
C29 C30 C37 118.9(3) . . ?
C37 C30 C31 106.0(3) . . ?
C32 C31 C30 134.9(3) . . ?
C32 C31 C36 118.2(3) . . ?
C36 C31 C30 106.8(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.1(3) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 C39 121.4(3) . . ?
C35 C34 C33 119.1(3) . . ?
C35 C34 C39 119.6(3) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.7(3) . . ?
C36 C35 H35 120.6 . . ?
N4 C36 C31 109.0(3) . . ?
N4 C36 C35 128.6(3) . . ?
C35 C36 C31 122.4(3) . . ?
N4 C37 C30 109.3(3) . . ?
C38 C37 N4 128.9(3) . . ?
C38 C37 C30 121.8(3) . . ?
C27 C38 H38 120.8 . . ?
C37 C38 C27 118.4(3) . . ?
C37 C38 H38 120.8 . . ?
N5 C39 C34 122.1(3) . . ?
N5 C39 C40 110.8(3) . . ?
C34 C39 C40 127.1(3) . . ?
C39 C40 C43 127.5(4) . . ?
C41 C40 C39 106.3(3) . . ?
C41 C40 C43 125.9(3) . . ?
C40 C41 C42 107.6(3) . . ?
C40 C41 C45 128.1(4) . . ?
C42 C41 C45 124.2(4) . . ?
N5 C42 C41 109.1(3) . . ?
C47 C42 N5 126.3(3) . . ?
C47 C42 C41 124.6(3) . . ?
C40 C43 H43A 108.4 . . ?
C40 C43 H43B 108.4 . . ?
H43A C43 H43B 107.5 . . ?
C44 C43 C40 115.4(4) . . ?
C44 C43 H43A 108.4 . . ?
C44 C43 H43B 108.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 108.9 . . ?
C41 C45 H45B 108.9 . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 C41 113.2(4) . . ?
C46 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
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 . . ?
C42 C47 H47 115.4 . . ?
C42 C47 C48 129.2(3) . . ?
C48 C47 H47 115.4 . . ?
N6 C48 C47 121.7(3) . . ?
N6 C48 C49 110.2(3) . . ?
C47 C48 C49 128.1(3) . . ?
C48 C49 C52 124.4(3) . . ?
C50 C49 C48 106.4(3) . . ?
C50 C49 C52 129.1(3) . . ?
C49 C50 C51 106.2(3) . . ?
C49 C50 C54 127.9(3) . . ?
C51 C50 C54 125.9(3) . . ?
N6 C51 C50 110.3(3) . . ?
N6 C51 C56 120.8(3) . . ?
C56 C51 C50 128.6(3) . . ?
C49 C52 H52A 108.9 . . ?
C49 C52 H52B 108.9 . . ?
C49 C52 C53 113.1(3) . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 108.8 . . ?
C50 C54 H54B 108.8 . . ?
C50 C54 C55 113.7(3) . . ?
H54A C54 H54B 107.7 . . ?
C55 C54 H54A 108.8 . . ?
C55 C54 H54B 108.8 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C56 H56 115.8 . . ?
C57 C56 C51 128.3(3) . . ?
C57 C56 H56 115.8 . . ?
N7 C57 C58 108.4(3) . . ?
C56 C57 N7 125.9(3) . . ?
C56 C57 C58 125.6(3) . . ?
C57 C58 C61 124.9(3) . . ?
C59 C58 C57 107.2(3) . . ?
C59 C58 C61 127.8(4) . . ?
C58 C59 C60 106.1(3) . . ?
C58 C59 C63 125.4(3) . . ?
C60 C59 C63 128.1(3) . . ?
N7 C60 C59 111.7(3) . . ?
N7 C60 C65 121.5(3) . . ?
C59 C60 C65 126.8(3) . . ?
C58 C61 H61A 109.1 . . ?
C58 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
C62 C61 C58 112.6(4) . . ?
C62 C61 H61A 109.1 . . ?
C62 C61 H61B 109.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 H63A 109.0 . . ?
C59 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C64 C63 C59 112.9(4) . . ?
C64 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C60 120.3(3) . . ?
C76 C65 C60 119.8(3) . . ?
C76 C65 C66 119.8(3) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 C65 121.5(3) . . ?
C67 C66 H66 119.2 . . ?
C66 C67 H67 120.2 . . ?
C66 C67 C68 119.5(3) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 C69 134.8(3) . . ?
C67 C68 C75 118.7(3) . . ?
C75 C68 C69 106.5(3) . . ?
C70 C69 C68 134.8(3) . . ?
C70 C69 C74 118.5(3) . . ?
C74 C69 C68 106.7(3) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 C69 119.8(3) . . ?
C71 C70 H70 120.1 . . ?
C70 C71 H71 119.2 . . ?
C70 C71 C72 121.6(3) . . ?
C72 C71 H71 119.2 . . ?
C71 C72 C1 120.5(3) . . ?
C73 C72 C1 119.5(3) . . ?
C73 C72 C71 120.0(3) . . ?
C72 C73 H73 120.9 . . ?
C72 C73 C74 118.2(3) . . ?
C74 C73 H73 120.9 . . ?
N8 C74 C69 109.3(3) . . ?
N8 C74 C73 128.6(3) . . ?
C73 C74 C69 122.0(3) . . ?
N8 C75 C68 109.1(3) . . ?
C76 C75 N8 128.7(3) . . ?
C76 C75 C68 122.2(3) . . ?
C65 C76 H76 120.9 . . ?
C75 C76 C65 118.2(3) . . ?
C75 C76 H76 120.9 . . ?
Cl3 C77 Cl4 110.6(4) . . ?
Cl3 C77 Cl5 111.7(3) . . ?
Cl3 C77 H77 108.0 . . ?
Cl4 C77 H77 108.0 . . ?
Cl5 C77 Cl4 110.5(4) . . ?
Cl5 C77 H77 108.0 . . ?
H2A O2 H2A 96.9 . 2_665 ?
H2A O2 H2A 96.9 . 3_565 ?
H2A O2 H2A 96.9 2_665 3_565 ?
H2A O2 H2B 118.9 3_565 3_565 ?
H2A O2 H2B 78.3 2_665 3_565 ?
H2A O2 H2B 27.5 . 3_565 ?
H2A O2 H2B 118.9 2_665 2_665 ?
H2A O2 H2B 118.9 . . ?
H2A O2 H2B 27.5 3_565 2_665 ?
H2A O2 H2B 78.3 . 2_665 ?
H2B O2 H2A 78.3 . 3_565 ?
H2B O2 H2A 27.5 . 2_665 ?
H2B O2 H2B 105.0 . 3_565 ?
H2B O2 H2B 105.0 . 2_665 ?
H2B O2 H2B 105.0 2_665 3_565 ?
H3A O3 H3A 100.3 2_665 3_565 ?
H3A O3 H3A 100.3 . 2_665 ?
H3A O3 H3A 100.3 . 3_565 ?
H3A O3 H3B 119.3 . . ?
H3A O3 H3B 55.7 . 3_565 ?
H3A O3 H3B 55.7 3_565 2_665 ?
H3A O3 H3B 47.1 . 2_665 ?
H3A O3 H3B 47.1 2_665 3_565 ?
H3A O3 H3B 119.3 3_565 3_565 ?
H3A O3 H3B 119.3 2_665 2_665 ?
H3B O3 H3A 55.7 . 2_665 ?
H3B O3 H3A 47.1 . 3_565 ?
H3B O3 H3B 93.2 . 2_665 ?
H3B O3 H3B 93.2 . 3_565 ?
H3B O3 H3B 93.2 2_665 3_565 ?
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 O1 1.930(2) . ?
Co1 N1 2.020(3) . ?
Co1 N2 1.972(3) . ?
Co1 N3 2.029(3) . ?
Co2 O1 1.931(2) . ?
Co2 N5 2.036(3) 3_565 ?
Co2 N6 1.977(3) 3_565 ?
Co2 N7 2.035(3) 3_565 ?
O1 H1 0.83(5) . ?
N1 C1 1.339(4) . ?
N1 C4 1.410(4) . ?
N2 C10 1.360(5) . ?
N2 C13 1.366(4) . ?
N3 C19 1.421(4) . ?
N3 C22 1.338(4) . ?
N4 H4 0.8800 . ?
N4 C36 1.376(4) . ?
N4 C37 1.378(4) . ?
N5 C39 1.358(4) . ?
N5 C42 1.409(4) . ?
N6 C48 1.356(4) . ?
N6 C51 1.361(4) . ?
N7 C57 1.409(4) . ?
N7 C60 1.333(4) . ?
N8 H8 0.8800 . ?
N8 C74 1.373(4) . ?
N8 C75 1.385(4) . ?
C1 C2 1.453(5) . ?
C1 C72 1.477(5) . ?
C2 C3 1.357(5) . ?
C2 C5 1.509(5) . ?
C3 C4 1.439(5) . ?
C3 C7 1.506(5) . ?
C4 C9 1.375(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.534(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.533(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.409(5) . ?
C10 C11 1.433(5) . ?
C11 C12 1.368(6) . ?
C11 C14 1.507(5) . ?
C12 C13 1.427(5) . ?
C12 C16 1.507(6) . ?
C13 C18 1.405(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.452(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.534(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.361(5) . ?
C19 C20 1.437(5) . ?
C20 C21 1.363(5) . ?
C20 C23 1.508(5) . ?
C21 C22 1.464(5) . ?
C21 C25 1.484(5) . ?
C22 C27 1.460(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.517(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.527(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.418(4) . ?
C27 C38 1.396(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.365(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(5) . ?
C30 C31 1.441(5) . ?
C30 C37 1.421(4) . ?
C31 C32 1.401(5) . ?
C31 C36 1.416(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.373(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.415(5) . ?
C34 C35 1.393(5) . ?
C34 C39 1.451(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(5) . ?
C37 C38 1.376(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.454(5) . ?
C40 C41 1.368(5) . ?
C40 C43 1.509(5) . ?
C41 C42 1.439(5) . ?
C41 C45 1.508(5) . ?
C42 C47 1.371(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.500(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.502(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.402(5) . ?
C48 C49 1.431(5) . ?
C49 C50 1.380(5) . ?
C49 C52 1.493(5) . ?
C50 C51 1.429(5) . ?
C50 C54 1.495(5) . ?
C51 C56 1.413(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.526(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.518(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C57 1.363(5) . ?
C57 C58 1.460(5) . ?
C58 C59 1.365(5) . ?
C58 C61 1.502(5) . ?
C59 C60 1.455(5) . ?
C59 C63 1.505(6) . ?
C60 C65 1.470(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.489(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.499(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.408(5) . ?
C65 C76 1.398(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.371(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.396(5) . ?
C68 C69 1.430(5) . ?
C68 C75 1.413(5) . ?
C69 C70 1.399(5) . ?
C69 C74 1.413(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.364(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.416(5) . ?
C72 C73 1.384(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.397(5) . ?
C75 C76 1.382(5) . ?
C76 H76 0.9500 . ?
Cl3 C77 1.738(7) . ?
Cl4 C77 1.762(6) . ?
Cl5 C77 1.740(7) . ?
C77 H77 1.0000 . ?
O2 H2A 0.8499 . ?
O2 H2A 0.8500 3_565 ?
O2 H2A 0.8500 2_665 ?
O2 H2B 0.8502 . ?
O2 H2B 0.8502 2_665 ?
O2 H2B 0.8502 3_565 ?
O3 H3A 0.8498 . ?
O3 H3A 0.8499 3_565 ?
O3 H3A 0.8499 2_665 ?
O3 H3B 0.8499 . ?
O3 H3B 0.8499 3_565 ?
O3 H3B 0.8499 2_665 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4 Cl2 0.88 2.48 3.271(3) 150.7 . yes
N8 H8 Cl2 0.88 2.50 3.278(3) 147.7 3_565 yes
O2 H2A Cl2 0.85 2.57 3.391(4) 161.8 . yes
O2 H2B Cl2 0.85 2.58 3.391(4) 160.7 2_665 yes
O3 H3A Cl2 0.85 2.56 3.341(5) 153.6 2_665 yes
O3 H3B Cl2 0.85 2.62 3.341(5) 143.8 . yes
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 -175.6(2) . . . . ?
Co1 N1 C1 C72 1.7(5) . . . . ?
Co1 N1 C4 C3 175.5(2) . . . . ?
Co1 N1 C4 C9 -1.6(5) . . . . ?
Co1 N2 C10 C9 10.3(5) . . . . ?
Co1 N2 C10 C11 -172.5(3) . . . . ?
Co1 N2 C13 C12 172.7(3) . . . . ?
Co1 N2 C13 C18 -12.3(5) . . . . ?
Co1 N3 C19 C18 25.2(4) . . . . ?
Co1 N3 C19 C20 -160.9(2) . . . . ?
Co1 N3 C22 C21 158.6(2) . . . . ?
Co1 N3 C22 C27 -23.2(5) . . . . ?
Co2 N5 C39 C34 3.2(5) 2_665 . . . ?
Co2 N5 C39 C40 -174.3(3) 2_665 . . . ?
Co2 N5 C42 C41 175.9(2) 2_665 . . . ?
Co2 N5 C42 C47 -1.3(5) 2_665 . . . ?
Co2 N6 C48 C47 11.7(5) 2_665 . . . ?
Co2 N6 C48 C49 -170.6(2) 2_665 . . . ?
Co2 N6 C51 C50 170.1(2) 2_665 . . . ?
Co2 N6 C51 C56 -14.7(5) 2_665 . . . ?
Co2 N7 C57 C56 25.8(5) 2_665 . . . ?
Co2 N7 C57 C58 -157.8(2) 2_665 . . . ?
Co2 N7 C60 C59 154.1(3) 2_665 . . . ?
Co2 N7 C60 C65 -27.0(5) 2_665 . . . ?
N1 C1 C2 C3 0.9(4) . . . . ?
N1 C1 C2 C5 174.4(3) . . . . ?
N1 C1 C72 C71 148.0(3) . . . . ?
N1 C1 C72 C73 -32.1(5) . . . . ?
N1 C4 C9 C10 -3.2(6) . . . . ?
N2 C10 C11 C12 -0.3(5) . . . . ?
N2 C10 C11 C14 -178.7(4) . . . . ?
N2 C13 C18 C19 -12.1(6) . . . . ?
N3 C19 C20 C21 -2.4(4) . . . . ?
N3 C19 C20 C23 -177.4(3) . . . . ?
N3 C22 C27 C28 -37.9(5) . . . . ?
N3 C22 C27 C38 143.3(3) . . . . ?
N4 C37 C38 C27 -178.8(3) . . . . ?
N5 C39 C40 C41 -0.4(4) . . . . ?
N5 C39 C40 C43 173.6(4) . . . . ?
N5 C42 C47 C48 -2.9(6) . . . . ?
N6 C48 C49 C50 0.6(4) . . . . ?
N6 C48 C49 C52 -176.4(3) . . . . ?
N6 C51 C56 C57 -8.6(6) . . . . ?
N7 C57 C58 C59 -1.0(4) . . . . ?
N7 C57 C58 C61 -178.4(4) . . . . ?
N7 C60 C65 C66 -33.2(5) . . . . ?
N7 C60 C65 C76 147.0(3) . . . . ?
N8 C75 C76 C65 -177.8(3) . . . . ?
C1 N1 C4 C3 -0.5(4) . . . . ?
C1 N1 C4 C9 -177.6(4) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C1 C2 C3 C7 -178.8(4) . . . . ?
C1 C2 C5 C6 104.3(4) . . . . ?
C1 C72 C73 C74 180.0(3) . . . . ?
C2 C1 C72 C71 -35.1(5) . . . . ?
C2 C1 C72 C73 144.8(3) . . . . ?
C2 C3 C4 N1 1.0(4) . . . . ?
C2 C3 C4 C9 178.2(3) . . . . ?
C2 C3 C7 C8 96.9(5) . . . . ?
C3 C2 C5 C6 -83.5(5) . . . . ?
C3 C4 C9 C10 -179.8(4) . . . . ?
C4 N1 C1 C2 -0.3(4) . . . . ?
C4 N1 C1 C72 177.1(3) . . . . ?
C4 C3 C7 C8 -80.4(5) . . . . ?
C4 C9 C10 N2 -1.2(6) . . . . ?
C4 C9 C10 C11 -177.9(4) . . . . ?
C5 C2 C3 C4 -174.7(3) . . . . ?
C5 C2 C3 C7 7.6(6) . . . . ?
C7 C3 C4 N1 178.8(3) . . . . ?
C7 C3 C4 C9 -4.1(6) . . . . ?
C9 C10 C11 C12 176.7(4) . . . . ?
C9 C10 C11 C14 -1.8(7) . . . . ?
C10 N2 C13 C12 -0.6(4) . . . . ?
C10 N2 C13 C18 174.4(3) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C10 C11 C12 C16 -175.3(4) . . . . ?
C10 C11 C14 C15 97.3(7) . . . . ?
C11 C12 C13 N2 0.4(5) . . . . ?
C11 C12 C13 C18 -174.2(4) . . . . ?
C11 C12 C16 C17 102.8(6) . . . . ?
C12 C11 C14 C15 -80.8(8) . . . . ?
C12 C13 C18 C19 161.9(4) . . . . ?
C13 N2 C10 C9 -176.7(3) . . . . ?
C13 N2 C10 C11 0.5(4) . . . . ?
C13 C12 C16 C17 -71.6(6) . . . . ?
C13 C18 C19 N3 3.8(6) . . . . ?
C13 C18 C19 C20 -169.1(4) . . . . ?
C14 C11 C12 C13 178.3(4) . . . . ?
C14 C11 C12 C16 3.2(8) . . . . ?
C16 C12 C13 N2 175.9(4) . . . . ?
C16 C12 C13 C18 1.3(7) . . . . ?
C18 C19 C20 C21 171.4(3) . . . . ?
C18 C19 C20 C23 -3.5(6) . . . . ?
C19 N3 C22 C21 1.6(4) . . . . ?
C19 N3 C22 C27 179.7(3) . . . . ?
C19 C20 C21 C22 3.2(4) . . . . ?
C19 C20 C21 C25 -169.2(3) . . . . ?
C19 C20 C23 C24 86.7(5) . . . . ?
C20 C21 C22 N3 -3.1(4) . . . . ?
C20 C21 C22 C27 178.9(3) . . . . ?
C20 C21 C25 C26 103.1(4) . . . . ?
C21 C20 C23 C24 -87.2(5) . . . . ?
C21 C22 C27 C28 139.9(3) . . . . ?
C21 C22 C27 C38 -38.9(5) . . . . ?
C22 N3 C19 C18 -173.5(3) . . . . ?
C22 N3 C19 C20 0.4(4) . . . . ?
C22 C21 C25 C26 -67.7(5) . . . . ?
C22 C27 C28 C29 -178.2(3) . . . . ?
C22 C27 C38 C37 178.4(3) . . . . ?
C23 C20 C21 C22 177.9(3) . . . . ?
C23 C20 C21 C25 5.5(6) . . . . ?
C25 C21 C22 N3 169.3(3) . . . . ?
C25 C21 C22 C27 -8.7(5) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C28 C27 C38 C37 -0.5(5) . . . . ?
C28 C29 C30 C31 179.2(4) . . . . ?
C28 C29 C30 C37 -1.8(5) . . . . ?
C29 C30 C31 C32 -0.9(7) . . . . ?
C29 C30 C31 C36 179.5(4) . . . . ?
C29 C30 C37 N4 -179.7(3) . . . . ?
C29 C30 C37 C38 2.0(5) . . . . ?
C30 C31 C32 C33 -179.0(4) . . . . ?
C30 C31 C36 N4 -0.3(4) . . . . ?
C30 C31 C36 C35 177.9(3) . . . . ?
C30 C37 C38 C27 -0.8(5) . . . . ?
C31 C30 C37 N4 -0.4(4) . . . . ?
C31 C30 C37 C38 -178.8(3) . . . . ?
C31 C32 C33 C34 1.0(6) . . . . ?
C32 C31 C36 N4 -180.0(3) . . . . ?
C32 C31 C36 C35 -1.8(5) . . . . ?
C32 C33 C34 C35 -1.5(6) . . . . ?
C32 C33 C34 C39 177.8(4) . . . . ?
C33 C34 C35 C36 0.4(5) . . . . ?
C33 C34 C39 N5 148.3(4) . . . . ?
C33 C34 C39 C40 -34.7(6) . . . . ?
C34 C35 C36 N4 179.1(3) . . . . ?
C34 C35 C36 C31 1.2(5) . . . . ?
C34 C39 C40 C41 -177.7(4) . . . . ?
C34 C39 C40 C43 -3.7(7) . . . . ?
C35 C34 C39 N5 -32.4(5) . . . . ?
C35 C34 C39 C40 144.7(4) . . . . ?
C36 N4 C37 C30 0.2(4) . . . . ?
C36 N4 C37 C38 178.5(3) . . . . ?
C36 C31 C32 C33 0.6(5) . . . . ?
C37 N4 C36 C31 0.0(4) . . . . ?
C37 N4 C36 C35 -178.0(3) . . . . ?
C37 C30 C31 C32 -179.9(4) . . . . ?
C37 C30 C31 C36 0.4(4) . . . . ?
C38 C27 C28 C29 0.6(5) . . . . ?
C39 N5 C42 C41 1.3(4) . . . . ?
C39 N5 C42 C47 -176.0(4) . . . . ?
C39 C34 C35 C36 -179.0(3) . . . . ?
C39 C40 C41 C42 1.2(4) . . . . ?
C39 C40 C41 C45 -177.0(4) . . . . ?
C39 C40 C43 C44 107.0(5) . . . . ?
C40 C41 C42 N5 -1.6(4) . . . . ?
C40 C41 C42 C47 175.8(4) . . . . ?
C40 C41 C45 C46 103.3(6) . . . . ?
C41 C40 C43 C44 -80.2(6) . . . . ?
C41 C42 C47 C48 -179.8(4) . . . . ?
C42 N5 C39 C34 176.9(3) . . . . ?
C42 N5 C39 C40 -0.6(4) . . . . ?
C42 C41 C45 C46 -74.5(6) . . . . ?
C42 C47 C48 N6 -2.4(6) . . . . ?
C42 C47 C48 C49 -179.6(4) . . . . ?
C43 C40 C41 C42 -173.0(4) . . . . ?
C43 C40 C41 C45 8.9(7) . . . . ?
C45 C41 C42 N5 176.7(4) . . . . ?
C45 C41 C42 C47 -6.0(7) . . . . ?
C47 C48 C49 C50 178.0(4) . . . . ?
C47 C48 C49 C52 1.0(6) . . . . ?
C48 N6 C51 C50 -1.2(4) . . . . ?
C48 N6 C51 C56 173.9(3) . . . . ?
C48 C49 C50 C51 -1.3(4) . . . . ?
C48 C49 C50 C54 -178.3(3) . . . . ?
C48 C49 C52 C53 78.9(5) . . . . ?
C49 C50 C51 N6 1.6(4) . . . . ?
C49 C50 C51 C56 -173.1(3) . . . . ?
C49 C50 C54 C55 90.4(5) . . . . ?
C50 C49 C52 C53 -97.4(5) . . . . ?
C50 C51 C56 C57 165.6(4) . . . . ?
C51 N6 C48 C47 -177.2(3) . . . . ?
C51 N6 C48 C49 0.4(4) . . . . ?
C51 C50 C54 C55 -86.1(5) . . . . ?
C51 C56 C57 N7 1.1(6) . . . . ?
C51 C56 C57 C58 -174.8(4) . . . . ?
C52 C49 C50 C51 175.5(4) . . . . ?
C52 C49 C50 C54 -1.5(6) . . . . ?
C54 C50 C51 N6 178.7(3) . . . . ?
C54 C50 C51 C56 4.0(6) . . . . ?
C56 C57 C58 C59 175.5(4) . . . . ?
C56 C57 C58 C61 -1.9(6) . . . . ?
C57 N7 C60 C59 0.9(4) . . . . ?
C57 N7 C60 C65 179.8(3) . . . . ?
C57 C58 C59 C60 1.5(4) . . . . ?
C57 C58 C59 C63 -171.0(4) . . . . ?
C57 C58 C61 C62 95.9(5) . . . . ?
C58 C59 C60 N7 -1.6(4) . . . . ?
C58 C59 C60 C65 179.6(3) . . . . ?
C58 C59 C63 C64 105.5(5) . . . . ?
C59 C58 C61 C62 -81.0(6) . . . . ?
C59 C60 C65 C66 145.5(4) . . . . ?
C59 C60 C65 C76 -34.3(5) . . . . ?
C60 N7 C57 C56 -176.4(4) . . . . ?
C60 N7 C57 C58 0.0(4) . . . . ?
C60 C59 C63 C64 -65.3(5) . . . . ?
C60 C65 C66 C67 -178.6(3) . . . . ?
C60 C65 C76 C75 178.5(3) . . . . ?
C61 C58 C59 C60 178.8(4) . . . . ?
C61 C58 C59 C63 6.3(7) . . . . ?
C63 C59 C60 N7 170.6(4) . . . . ?
C63 C59 C60 C65 -8.2(6) . . . . ?
C65 C66 C67 C68 0.1(6) . . . . ?
C66 C65 C76 C75 -1.3(5) . . . . ?
C66 C67 C68 C69 178.4(4) . . . . ?
C66 C67 C68 C75 -1.3(5) . . . . ?
C67 C68 C69 C70 0.3(7) . . . . ?
C67 C68 C69 C74 -179.4(4) . . . . ?
C67 C68 C75 N8 179.5(3) . . . . ?
C67 C68 C75 C76 1.3(5) . . . . ?
C68 C69 C70 C71 -178.9(4) . . . . ?
C68 C69 C74 N8 -0.3(4) . . . . ?
C68 C69 C74 C73 177.8(3) . . . . ?
C68 C75 C76 C65 0.1(5) . . . . ?
C69 C68 C75 N8 -0.3(4) . . . . ?
C69 C68 C75 C76 -178.5(3) . . . . ?
C69 C70 C71 C72 0.7(5) . . . . ?
C70 C69 C74 N8 180.0(3) . . . . ?
C70 C69 C74 C73 -2.0(5) . . . . ?
C70 C71 C72 C1 178.9(3) . . . . ?
C70 C71 C72 C73 -1.0(5) . . . . ?
C71 C72 C73 C74 -0.2(5) . . . . ?
C72 C1 C2 C3 -176.2(3) . . . . ?
C72 C1 C2 C5 -2.7(6) . . . . ?
C72 C73 C74 N8 179.3(3) . . . . ?
C72 C73 C74 C69 1.6(5) . . . . ?
C74 N8 C75 C68 0.1(4) . . . . ?
C74 N8 C75 C76 178.2(3) . . . . ?
C74 C69 C70 C71 0.8(5) . . . . ?
C75 N8 C74 C69 0.1(4) . . . . ?
C75 N8 C74 C73 -177.8(3) . . . . ?
C75 C68 C69 C70 -180.0(4) . . . . ?
C75 C68 C69 C74 0.3(4) . . . . ?
C76 C65 C66 C67 1.3(5) . . . . ?
