#------------------------------------------------------------------------------
#$Date: 2024-05-05 03:57:16 +0200 (Sun 05 de May de 2024) $
#$Revision: 291582 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/12/1571222.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_1571222
loop_
_publ_author_name
'M Zahir, F Zahra'
'Hay, Moya A.'
'Janetzki, Jett T.'
'Gable, Robert W.'
'Goerigk, Lars'
'Boskovic, Colette'
_publ_section_title
;
 Predicting valence tautomerism in diverse cobalt-dioxolene complexes:
 elucidation of the role of ligands and solvent.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              5694
_journal_page_last               5710
_journal_paper_doi               10.1039/d3sc04493a
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety
'2(C28 H30 Co N4 O2), 1.5(C H2 Cl2), 2(C24 H20 B)'
_chemical_formula_sum            'C105.5 H103 B2 Cl3 Co2 N8 O4'
_chemical_formula_weight         1792.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2023-05-17
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-08 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.73(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.769(3)
_cell_length_b                   15.187(3)
_cell_length_c                   21.191(4)
_cell_measurement_reflns_used    1417
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      20.02
_cell_measurement_theta_min      1.05
_cell_volume                     4551.9(17)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71092
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            80343
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        25.249
_diffrn_reflns_theta_max         32.214
_diffrn_reflns_theta_min         1.500
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.4345
_exptl_absorpt_correction_T_min  0.2921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       needle
_exptl_crystal_F_000             1878
_exptl_crystal_recrystallization_method
'grown by slow evaporation from dichloromethane/hexane'
_exptl_crystal_size_max          1.1
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.40(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         26377
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0716
_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)+(0.1317P)²+1.2469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2093
_refine_ls_wR_factor_ref         0.2286
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.807
_reflns_number_gt                19601
_reflns_number_total             26377
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04493a3.cif
_cod_data_source_block           zz2-017-dcm-hex-4-iirwg
_cod_depositor_comments
'Adding full bibliography for 1571222--1571238.cif.'
_cod_original_formula_sum        'C105.50 H103 B2 Cl3 Co2 N8 O4'
_cod_database_code               1571222
_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   0.980
_shelx_estimated_absorpt_t_min   0.603
_exptl_absorpt_special_details
;
XDS does not report the values of _exptl_absorpt_correction_T_min and
_exptl_absorpt_correction_T_max.  Even though the data was processed by XDS
the values of the absorption corrections reported by SADABS are reported.
;
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.60(2)
 0.40(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C53-Cl1 = C53-Cl2
 1.77 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
C53: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
Cl1 \\sim Cl2: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 2A
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C53) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
5. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) C53(0.5) H53A(0.5) H53B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C23(H23A,H23B), C69(H69A,H69B), C70(H70A,
 H70B), C76(H76A,H76B), C53(H53A,H53B), C106(H10D,H10E)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C19(H19),
 C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C56(H56),
  C57(H57), C59(H59), C64(H64), C65(H65), C66(H66), C67(H67), C72(H72),
 C73(H73), C74(H74), C75(H75), C78(H78), C79(H79), C80(H80), C81(H81), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38),
 C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48),
  C49(H49), C50(H50), C51(H51), C52(H52), C83(H83), C84(H84), C85(H85),
 C86(H86), C87(H87), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93), C95(H95),
  C96(H96), C97(H97), C98(H98), C99(H99), C101(H101), C102(H102), C103(H103),
 C104(H104), C105(H105)
6.c Idealised Me refined with riding coordinates:
 C10(H10A,H10B,H10C)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.39370(6) 0.71707(6) 0.49208(4) 0.0475(2) Uani 1 1 d . . . . .
N1 N 0.2663(4) 0.6985(4) 0.4936(2) 0.0481(12) Uani 1 1 d . . . . .
N2 N 0.3944(4) 0.5987(4) 0.4608(3) 0.0496(13) Uani 1 1 d . . . . .
N3 N 0.3844(4) 0.8409(4) 0.5067(3) 0.0497(13) Uani 1 1 d . . . . .
N4 N 0.3412(5) 0.7491(4) 0.3983(3) 0.0620(17) Uani 1 1 d . . . . .
O1 O 0.4408(3) 0.6903(3) 0.58186(19) 0.0450(9) Uani 1 1 d . . . . .
O2 O 0.5190(4) 0.7332(3) 0.4884(2) 0.0578(12) Uani 1 1 d . . . . .
C1 C 0.5377(5) 0.6992(5) 0.5997(3) 0.0506(15) Uani 1 1 d . . . . .
C2 C 0.5783(5) 0.7208(5) 0.5475(3) 0.0563(16) Uani 1 1 d . . . . .
C3 C 0.6745(6) 0.7264(7) 0.5639(4) 0.074(2) Uani 1 1 d . . . . .
H3 H 0.703687 0.737658 0.530133 0.089 Uiso 1 1 calc R U . . .
C4 C 0.7311(7) 0.7162(11) 0.6282(4) 0.124(5) Uani 1 1 d . . . . .
H4 H 0.798035 0.718479 0.637953 0.149 Uiso 1 1 calc R U . . .
C5 C 0.6886(5) 0.7024(11) 0.6785(3) 0.114(5) Uani 1 1 d . . . . .
C6 C 0.5902(5) 0.6917(8) 0.6640(4) 0.080(3) Uani 1 1 d . . . . .
H6 H 0.561344 0.679610 0.697786 0.096 Uiso 1 1 calc R U . . .
C7 C 0.7495(5) 0.7223(7) 0.7476(4) 0.070(2) Uani 1 1 d . . . . .
C8 C 0.8350(7) 0.6633(9) 0.7559(6) 0.099(3) Uani 1 1 d . . . . .
H8A H 0.814034 0.602304 0.745773 0.149 Uiso 1 1 calc R U . . .
H8B H 0.875569 0.666888 0.801409 0.149 Uiso 1 1 calc R U . . .
H8C H 0.870512 0.682473 0.725781 0.149 Uiso 1 1 calc R U . . .
C9 C 0.7769(9) 0.8172(10) 0.7644(6) 0.120(5) Uani 1 1 d . . . . .
H9A H 0.810551 0.839885 0.734154 0.180 Uiso 1 1 calc R U . . .
H9B H 0.818006 0.820902 0.809767 0.180 Uiso 1 1 calc R U . . .
H9C H 0.719779 0.852384 0.760128 0.180 Uiso 1 1 calc R U . . .
C10 C 0.7026(8) 0.6910(9) 0.8001(5) 0.103(4) Uani 1 1 d . U . . .
H10A H 0.644036 0.724015 0.795325 0.154 Uiso 1 1 calc R U . . .
H10B H 0.745922 0.700996 0.844168 0.154 Uiso 1 1 calc R U . . .
H10C H 0.688154 0.628003 0.794107 0.154 Uiso 1 1 calc R U . . .
C11 C 0.2401(4) 0.6728(5) 0.5467(3) 0.0510(15) Uani 1 1 d . . . . .
H11 H 0.287115 0.667834 0.587992 0.061 Uiso 1 1 calc R U . . .
C12 C 0.1487(5) 0.6537(7) 0.5434(3) 0.0611(19) Uani 1 1 d . . . . .
H12 H 0.132064 0.631160 0.580391 0.073 Uiso 1 1 calc R U . . .
C13 C 0.0783(5) 0.6694(7) 0.4812(4) 0.074(2) Uani 1 1 d . . . . .
H13 H 0.013330 0.662510 0.478372 0.088 Uiso 1 1 calc R U . . .
C14 C 0.1036(5) 0.6944(6) 0.4253(4) 0.064(2) Uani 1 1 d . . . . .
H14 H 0.058021 0.700639 0.383556 0.077 Uiso 1 1 calc R U . . .
C15 C 0.1964(5) 0.7093(5) 0.4339(3) 0.0531(15) Uani 1 1 d . . . . .
C16 C 0.2339(5) 0.7435(6) 0.3783(3) 0.0608(19) Uani 1 1 d . . . . .
H16A H 0.212300 0.703948 0.339744 0.073 Uiso 1 1 calc R U . . .
H16B H 0.207210 0.802676 0.364872 0.073 Uiso 1 1 calc R U . . .
C17 C 0.3871(7) 0.6827(5) 0.3636(4) 0.075(3) Uani 1 1 d . . . . .
H17A H 0.352169 0.680166 0.316185 0.090 Uiso 1 1 calc R U . . .
H17B H 0.453171 0.700246 0.367916 0.090 Uiso 1 1 calc R U . . .
C18 C 0.3853(5) 0.5936(5) 0.3950(3) 0.0503(15) Uani 1 1 d . . . . .
C19 C 0.4021(4) 0.5275(5) 0.4971(3) 0.0464(14) Uani 1 1 d . . . . .
H19 H 0.409211 0.531898 0.542996 0.056 Uiso 1 1 calc R U . . .
C20 C 0.3995(5) 0.4415(5) 0.4660(4) 0.0565(17) Uani 1 1 d . . . . .
H20 H 0.403674 0.389002 0.491109 0.068 Uiso 1 1 calc R U . . .
C21 C 0.3911(5) 0.4377(5) 0.4012(4) 0.0566(17) Uani 1 1 d . . . . .
H21 H 0.389716 0.381950 0.380657 0.068 Uiso 1 1 calc R U . . .
C22 C 0.3846(5) 0.5105(5) 0.3651(3) 0.0562(17) Uani 1 1 d . . . . .
H22 H 0.379512 0.506500 0.319467 0.067 Uiso 1 1 calc R U . . .
C23 C 0.3787(7) 0.8397(5) 0.3950(4) 0.065(2) Uani 1 1 d . . . . .
H23A H 0.445418 0.836670 0.394369 0.078 Uiso 1 1 calc R U . . .
H23B H 0.341441 0.869523 0.354261 0.078 Uiso 1 1 calc R U . . .
C24 C 0.3719(6) 0.8898(5) 0.4539(4) 0.0557(17) Uani 1 1 d . . . . .
C25 C 0.3845(5) 0.8779(5) 0.5652(3) 0.0509(15) Uani 1 1 d . . . . .
H25 H 0.390609 0.842275 0.603114 0.061 Uiso 1 1 calc R U . . .
C26 C 0.3753(5) 0.9698(5) 0.5685(3) 0.0539(16) Uani 1 1 d . . . . .
H26 H 0.376748 0.997178 0.609083 0.065 Uiso 1 1 calc R U . . .
C27 C 0.3642(5) 1.0204(5) 0.5122(4) 0.0625(19) Uani 1 1 d . . . . .
H27 H 0.358352 1.082490 0.514473 0.075 Uiso 1 1 calc R U . . .
C28 C 0.3618(6) 0.9821(5) 0.4544(5) 0.067(2) Uani 1 1 d . . . . .
H28 H 0.353460 1.015976 0.415463 0.081 Uiso 1 1 calc R U . . .
Co2 Co 0.39218(5) 0.29905(5) -0.00941(4) 0.03946(19) Uani 1 1 d . . . . .
N5 N 0.2650(3) 0.3174(3) -0.0084(2) 0.0384(10) Uani 1 1 d . . . . .
N6 N 0.3817(3) 0.1746(4) 0.0065(2) 0.0410(10) Uani 1 1 d . . . . .
N7 N 0.3963(3) 0.4175(3) -0.0403(2) 0.0389(10) Uani 1 1 d . . . . .
N8 N 0.3391(3) 0.2701(4) -0.1024(2) 0.0430(11) Uani 1 1 d . . . . .
O3 O 0.4429(3) 0.3251(3) 0.07988(18) 0.0422(9) Uani 1 1 d . . . . .
O4 O 0.5155(3) 0.2833(3) -0.01515(18) 0.0427(9) Uani 1 1 d . . . . .
C54 C 0.5343(4) 0.3124(4) 0.0965(3) 0.0413(12) Uani 1 1 d . . . . .
C55 C 0.5747(4) 0.2937(5) 0.0461(3) 0.0421(11) Uani 1 1 d . . . . .
C56 C 0.6718(4) 0.2804(4) 0.0592(3) 0.0411(11) Uani 1 1 d . . . . .
H56 H 0.699102 0.268566 0.024670 0.049 Uiso 1 1 calc R U . . .
C57 C 0.7273(3) 0.2851(3) 0.1242(3) 0.0370(9) Uani 1 1 d . . . . .
H57 H 0.793699 0.277032 0.133664 0.044 Uiso 1 1 calc R U . . .
C58 C 0.6889(3) 0.3013(3) 0.1768(3) 0.0370(9) Uani 1 1 d . . . . .
C59 C 0.5921(3) 0.3158(3) 0.1614(2) 0.0368(10) Uani 1 1 d . . . . .
H59 H 0.564694 0.328272 0.195807 0.044 Uiso 1 1 calc R U . . .
C60 C 0.7536(4) 0.3001(4) 0.2481(3) 0.0468(12) Uani 1 1 d . . . . .
C61 C 0.7891(5) 0.2051(5) 0.2639(3) 0.0586(16) Uani 1 1 d . . . . .
H61A H 0.735041 0.165940 0.260286 0.088 Uiso 1 1 calc R U . . .
H61B H 0.831848 0.202421 0.308775 0.088 Uiso 1 1 calc R U . . .
H61C H 0.822871 0.186289 0.232586 0.088 Uiso 1 1 calc R U . . .
C62 C 0.8392(4) 0.3619(6) 0.2567(3) 0.0559(16) Uani 1 1 d . . . . .
H62A H 0.879105 0.340004 0.230272 0.084 Uiso 1 1 calc R U . . .
H62B H 0.876051 0.363506 0.303248 0.084 Uiso 1 1 calc R U . . .
H62C H 0.816947 0.421283 0.242070 0.084 Uiso 1 1 calc R U . . .
C63 C 0.7004(4) 0.3261(5) 0.2970(3) 0.0467(13) Uani 1 1 d . . . . .
H63A H 0.676157 0.386258 0.287601 0.070 Uiso 1 1 calc R U . . .
H63B H 0.743326 0.323419 0.341884 0.070 Uiso 1 1 calc R U . . .
H63C H 0.647508 0.285525 0.293069 0.070 Uiso 1 1 calc R U . . .
C64 C 0.2400(4) 0.3491(4) 0.0444(3) 0.0439(13) Uani 1 1 d . . . . .
H64 H 0.286941 0.357280 0.085374 0.053 Uiso 1 1 calc R U . . .
C65 C 0.1465(4) 0.3695(6) 0.0388(3) 0.0575(17) Uani 1 1 d . . . . .
H65 H 0.130105 0.391046 0.076189 0.069 Uiso 1 1 calc R U . . .
C66 C 0.0799(4) 0.3593(6) -0.0176(3) 0.0575(16) Uani 1 1 d . . . . .
H66 H 0.015997 0.374485 -0.021693 0.069 Uiso 1 1 calc R U . . .
C67 C 0.1058(4) 0.3264(5) -0.0697(3) 0.0538(16) Uani 1 1 d . . . . .
H67 H 0.058808 0.316412 -0.110370 0.065 Uiso 1 1 calc R U . . .
C68 C 0.2008(4) 0.3069(5) -0.0644(3) 0.0455(13) Uani 1 1 d . . . . .
C69 C 0.2347(4) 0.2751(5) -0.1201(3) 0.0487(14) Uani 1 1 d . . . . .
H69A H 0.207880 0.216059 -0.133789 0.058 Uiso 1 1 calc R U . . .
H69B H 0.211637 0.315443 -0.158036 0.058 Uiso 1 1 calc R U . . .
C70 C 0.3711(5) 0.1775(5) -0.1101(3) 0.0494(15) Uani 1 1 d . . . . .
H70A H 0.435655 0.178506 -0.115118 0.059 Uiso 1 1 calc R U . . .
H70B H 0.328171 0.150237 -0.149996 0.059 Uiso 1 1 calc R U . . .
C71 C 0.3704(4) 0.1240(5) -0.0494(4) 0.0487(14) Uani 1 1 d . . . . .
C72 C 0.3851(4) 0.1362(5) 0.0629(3) 0.0458(13) Uani 1 1 d . . . . .
H72 H 0.394333 0.172683 0.100657 0.055 Uiso 1 1 calc R U . . .
C73 C 0.3763(5) 0.0478(5) 0.0708(4) 0.0580(18) Uani 1 1 d . . . . .
H73 H 0.377149 0.023291 0.112234 0.070 Uiso 1 1 calc R U . . .
C74 C 0.3658(4) -0.0053(5) 0.0148(4) 0.0566(17) Uani 1 1 d . . . . .
H74 H 0.360039 -0.067375 0.017635 0.068 Uiso 1 1 calc R U . . .
C75 C 0.3640(4) 0.0345(5) -0.0454(4) 0.0493(15) Uani 1 1 d . . . . .
H75 H 0.358250 -0.000785 -0.083320 0.059 Uiso 1 1 calc R U . . .
C76 C 0.3786(5) 0.3347(5) -0.1399(3) 0.0489(14) Uani 1 1 d . . . . .
H76A H 0.336530 0.339921 -0.185493 0.059 Uiso 1 1 calc R U . . .
H76B H 0.441587 0.314955 -0.141923 0.059 Uiso 1 1 calc R U . . .
C77 C 0.3868(4) 0.4215(5) -0.1058(3) 0.0458(14) Uani 1 1 d . . . . .
C78 C 0.4019(4) 0.4925(5) -0.0058(3) 0.0425(13) Uani 1 1 d . . . . .
H78 H 0.408161 0.488705 0.040044 0.051 Uiso 1 1 calc R U . . .
C79 C 0.3990(4) 0.5721(4) -0.0330(3) 0.0415(12) Uani 1 1 d . . . . .
H79 H 0.403166 0.623789 -0.007064 0.050 Uiso 1 1 calc R U . . .
C80 C 0.3895(4) 0.5781(5) -0.1013(3) 0.0448(13) Uani 1 1 d . . . . .
H80 H 0.387047 0.633780 -0.122108 0.054 Uiso 1 1 calc R U . . .
C81 C 0.3836(4) 0.4996(4) -0.1378(3) 0.0416(12) Uani 1 1 d . . . . .
H81 H 0.377682 0.501193 -0.183636 0.050 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0421(2) 1.1743(2) 0.39347(15) 0.0558(8) Uani 0.5 1 d D . P A 1
Cl2 Cl 0.14639(19) 1.0107(3) 0.39865(16) 0.0564(7) Uani 0.5 1 d D . P A 1
C53 C 0.0350(4) 1.0627(4) 0.3686(7) 0.061(4) Uani 0.5 1 d D U P A 1
H53A H -0.012070 1.031684 0.385664 0.073 Uiso 0.5 1 calc R U P A 1
H53B H 0.013758 1.059255 0.319901 0.073 Uiso 0.5 1 calc R U P A 1
Cl3 Cl 0.03784(15) -0.15385(18) -0.10766(12) 0.0796(6) Uani 1 1 d . . . . .
Cl4 Cl 0.14262(13) 0.0092(2) -0.09929(12) 0.0859(7) Uani 1 1 d . . . . .
C106 C 0.0343(5) -0.0443(7) -0.1341(5) 0.087(3) Uani 1 1 d . . . . .
H10D H -0.016508 -0.012588 -0.121608 0.104 Uiso 1 1 calc R U . . .
H10E H 0.019306 -0.042870 -0.182761 0.104 Uiso 1 1 calc R U . . .
C29 C 0.1408(4) 0.3952(4) 0.5729(3) 0.0465(13) Uani 1 1 d . . . . .
C30 C 0.1900(5) 0.4156(6) 0.5266(3) 0.0616(19) Uani 1 1 d . . . . .
H30 H 0.256948 0.420116 0.541323 0.074 Uiso 1 1 calc R U . . .
C31 C 0.1426(6) 0.4297(8) 0.4584(4) 0.088(3) Uani 1 1 d . . . . .
H31 H 0.178300 0.435195 0.427736 0.105 Uiso 1 1 calc R U . . .
C32 C 0.0433(6) 0.4355(7) 0.4364(4) 0.089(3) Uani 1 1 d . . . . .
H32 H 0.010475 0.447277 0.391649 0.107 Uiso 1 1 calc R U . . .
C33 C -0.0041(6) 0.4231(7) 0.4836(4) 0.076(2) Uani 1 1 d . . . . .
H33 H -0.070971 0.429262 0.470647 0.091 Uiso 1 1 calc R U . . .
C34 C 0.0414(4) 0.4022(6) 0.5486(4) 0.0594(18) Uani 1 1 d . . . . .
H34 H 0.004480 0.392184 0.577971 0.071 Uiso 1 1 calc R U . . .
C35 C 0.1995(4) 0.2534(4) 0.6443(3) 0.0423(13) Uani 1 1 d . . . . .
C36 C 0.1838(4) 0.2046(4) 0.5862(3) 0.0420(12) Uani 1 1 d . . . . .
H36 H 0.172222 0.235536 0.545733 0.050 Uiso 1 1 calc R U . . .
C37 C 0.1842(4) 0.1108(5) 0.5846(3) 0.0488(14) Uani 1 1 d . . . . .
H37 H 0.174545 0.080001 0.544186 0.059 Uiso 1 1 calc R U . . .
C38 C 0.1991(5) 0.0658(5) 0.6433(4) 0.0518(15) Uani 1 1 d . . . . .
H38 H 0.197027 0.003307 0.643274 0.062 Uiso 1 1 calc R U . . .
C39 C 0.2171(5) 0.1118(5) 0.7031(3) 0.0505(15) Uani 1 1 d . . . . .
H39 H 0.229155 0.080263 0.743445 0.061 Uiso 1 1 calc R U . . .
C40 C 0.2174(5) 0.2016(4) 0.7035(3) 0.0480(14) Uani 1 1 d . . . . .
H40 H 0.229987 0.231194 0.744641 0.058 Uiso 1 1 calc R U . . .
C41 C 0.1406(4) 0.3959(5) 0.6997(3) 0.0480(13) Uani 1 1 d . . . . .
C42 C 0.1659(4) 0.4649(5) 0.7426(3) 0.0465(13) Uani 1 1 d . . . . .
H42 H 0.221985 0.496575 0.744231 0.056 Uiso 1 1 calc R U . . .
C43 C 0.1122(5) 0.4906(5) 0.7842(3) 0.0545(15) Uani 1 1 d . . . . .
H43 H 0.132707 0.538901 0.813313 0.065 Uiso 1 1 calc R U . . .
C44 C 0.0296(5) 0.4469(5) 0.7837(4) 0.0554(16) Uani 1 1 d . . . . .
H44 H -0.006419 0.465670 0.811823 0.067 Uiso 1 1 calc R U . . .
C45 C -0.0002(4) 0.3756(5) 0.7421(3) 0.0496(14) Uani 1 1 d . . . . .
H45 H -0.057046 0.345258 0.740500 0.060 Uiso 1 1 calc R U . . .
C46 C 0.0581(4) 0.3488(4) 0.7012(3) 0.0489(14) Uani 1 1 d . . . . .
H46 H 0.040675 0.297977 0.674336 0.059 Uiso 1 1 calc R U . . .
C47 C 0.3061(4) 0.3998(5) 0.6700(3) 0.0448(13) Uani 1 1 d . . . . .
C48 C 0.3860(4) 0.3486(5) 0.6929(3) 0.0483(14) Uani 1 1 d . . . . .
H48 H 0.379377 0.286462 0.694404 0.058 Uiso 1 1 calc R U . . .
C49 C 0.4764(4) 0.3854(6) 0.7141(3) 0.0555(17) Uani 1 1 d . . . . .
H49 H 0.529073 0.347983 0.732105 0.067 Uiso 1 1 calc R U . . .
C50 C 0.4910(4) 0.4720(6) 0.7096(3) 0.0524(16) Uani 1 1 d . . . . .
H50 H 0.553190 0.495573 0.722332 0.063 Uiso 1 1 calc R U . . .
C51 C 0.4114(4) 0.5277(5) 0.6855(3) 0.0506(14) Uani 1 1 d . . . . .
H51 H 0.419149 0.589661 0.683363 0.061 Uiso 1 1 calc R U . . .
C52 C 0.3226(4) 0.4904(4) 0.6652(3) 0.0464(13) Uani 1 1 d . . . . .
H52 H 0.269947 0.527773 0.646981 0.056 Uiso 1 1 calc R U . . .
B1 B 0.1978(5) 0.3615(5) 0.6478(4) 0.0434(15) Uani 1 1 d . . . . .
C82 C 0.3105(4) 0.6222(4) 0.1682(3) 0.0443(13) Uani 1 1 d . . . . .
C83 C 0.3286(5) 0.5321(6) 0.1645(3) 0.0560(17) Uani 1 1 d . . . . .
H83 H 0.276016 0.494064 0.148018 0.067 Uiso 1 1 calc R U . . .
C84 C 0.4181(4) 0.4947(6) 0.1835(3) 0.0574(17) Uani 1 1 d . . . . .
H84 H 0.425665 0.433685 0.176476 0.069 Uiso 1 1 calc R U . . .
C85 C 0.4952(5) 0.5453(6) 0.2120(4) 0.0579(18) Uani 1 1 d . . . . .
H85 H 0.555870 0.519024 0.227951 0.070 Uiso 1 1 calc R U . . .
C86 C 0.4839(4) 0.6386(6) 0.2179(3) 0.0535(16) Uani 1 1 d . . . . .
H86 H 0.536893 0.675835 0.235440 0.064 Uiso 1 1 calc R U . . .
C87 C 0.3925(4) 0.6724(5) 0.1968(3) 0.0488(14) Uani 1 1 d . . . . .
H87 H 0.384712 0.733793 0.202139 0.059 Uiso 1 1 calc R U . . .
C88 C 0.2019(4) 0.7703(4) 0.1457(3) 0.0438(13) Uani 1 1 d . . . . .
C89 C 0.2226(5) 0.8192(5) 0.2032(3) 0.0492(14) Uani 1 1 d . . . . .
H89 H 0.236797 0.788459 0.243909 0.059 Uiso 1 1 calc R U . . .
C90 C 0.2238(5) 0.9112(4) 0.2050(4) 0.0497(14) Uani 1 1 d . . . . .
H90 H 0.238097 0.941262 0.245992 0.060 Uiso 1 1 calc R U . . .
C91 C 0.2041(4) 0.9578(5) 0.1471(3) 0.0462(13) Uani 1 1 d . . . . .
H91 H 0.204013 1.020346 0.146769 0.055 Uiso 1 1 calc R U . . .
C92 C 0.1844(4) 0.9098(5) 0.0891(4) 0.0538(16) Uani 1 1 d . . . . .
H92 H 0.171350 0.940719 0.048520 0.065 Uiso 1 1 calc R U . . .
C93 C 0.1829(4) 0.8216(5) 0.0880(3) 0.0512(16) Uani 1 1 d . . . . .
H93 H 0.168588 0.792555 0.046585 0.061 Uiso 1 1 calc R U . . .
C94 C 0.1471(4) 0.6267(5) 0.0713(3) 0.0446(13) Uani 1 1 d . . . . .
C95 C 0.0490(4) 0.6247(6) 0.0480(3) 0.0557(16) Uani 1 1 d . . . . .
H95 H 0.013558 0.633682 0.078410 0.067 Uiso 1 1 calc R U . . .
C96 C 0.0003(5) 0.6101(6) -0.0180(3) 0.0605(18) Uani 1 1 d . . . . .
H96 H -0.066778 0.612391 -0.033024 0.073 Uiso 1 1 calc R U . . .
C97 C 0.0537(5) 0.5919(6) -0.0617(3) 0.0593(16) Uani 1 1 d . . . . .
H97 H 0.022785 0.579334 -0.106658 0.071 Uiso 1 1 calc R U . . .
C98 C 0.1489(5) 0.5922(6) -0.0395(3) 0.0642(19) Uani 1 1 d . . . . .
H98 H 0.184876 0.577329 -0.068632 0.077 Uiso 1 1 calc R U . . .
C99 C 0.1934(4) 0.6133(5) 0.0235(3) 0.0516(15) Uani 1 1 d . . . . .
H99 H 0.260267 0.619488 0.036062 0.062 Uiso 1 1 calc R U . . .
C100 C 0.1456(4) 0.6296(4) 0.1990(3) 0.0387(11) Uani 1 1 d . . . . .
C101 C 0.1714(5) 0.5563(5) 0.2412(3) 0.0493(14) Uani 1 1 d . . . . .
H101 H 0.227669 0.525064 0.242417 0.059 Uiso 1 1 calc R U . . .
C102 C 0.1161(5) 0.5280(5) 0.2817(3) 0.0551(15) Uani 1 1 d . . . . .
H102 H 0.135051 0.477439 0.308684 0.066 Uiso 1 1 calc R U . . .
C103 C 0.0372(5) 0.5711(5) 0.2827(3) 0.0528(15) Uani 1 1 d . . . . .
H103 H 0.000339 0.552373 0.310269 0.063 Uiso 1 1 calc R U . . .
C104 C 0.0115(5) 0.6432(5) 0.2424(3) 0.0541(16) Uani 1 1 d . . . . .
H104 H -0.044421 0.674235 0.242248 0.065 Uiso 1 1 calc R U . . .
C105 C 0.0630(4) 0.6717(5) 0.2030(3) 0.0504(14) Uani 1 1 d . . . . .
H105 H 0.042228 0.722701 0.176838 0.060 Uiso 1 1 calc R U . . .
B2 B 0.2017(5) 0.6622(6) 0.1460(4) 0.0434(15) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Co1 N2 88.3(3) . . ?
N1 Co1 N3 91.5(2) . . ?
N1 Co1 N4 87.1(3) . . ?
N2 Co1 N4 85.5(3) . . ?
N3 Co1 N2 169.5(3) . . ?
N3 Co1 N4 84.0(3) . . ?
O1 Co1 N1 91.78(19) . . ?
O1 Co1 N2 96.4(2) . . ?
O1 Co1 N3 94.1(2) . . ?
O1 Co1 N4 177.8(2) . . ?
O1 Co1 O2 89.30(19) . . ?
O2 Co1 N1 178.3(2) . . ?
O2 Co1 N2 90.3(2) . . ?
O2 Co1 N3 89.7(2) . . ?
O2 Co1 N4 91.9(3) . . ?
C11 N1 Co1 125.2(4) . . ?
C11 N1 C15 118.4(5) . . ?
C15 N1 Co1 116.4(4) . . ?
C18 N2 Co1 113.5(5) . . ?
C19 N2 Co1 125.3(5) . . ?
C19 N2 C18 121.2(6) . . ?
C24 N3 Co1 114.7(5) . . ?
C24 N3 C25 120.4(6) . . ?
C25 N3 Co1 124.7(5) . . ?
C16 N4 Co1 110.0(4) . . ?
C17 N4 Co1 102.9(5) . . ?
C17 N4 C16 113.8(7) . . ?
C23 N4 Co1 103.3(5) . . ?
C23 N4 C16 114.2(6) . . ?
C23 N4 C17 111.5(6) . . ?
C1 O1 Co1 108.1(3) . . ?
C2 O2 Co1 109.5(4) . . ?
O1 C1 C2 116.2(6) . . ?
C6 C1 O1 120.9(5) . . ?
C6 C1 C2 122.9(6) . . ?
O2 C2 C1 116.9(6) . . ?
O2 C2 C3 126.2(7) . . ?
C3 C2 C1 116.9(7) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.1(7) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(8) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 120.9(7) . . ?
C4 C5 C7 115.9(7) . . ?
C6 C5 C7 121.6(7) . . ?
C1 C6 C5 117.6(7) . . ?
C1 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
C5 C7 C8 103.7(9) . . ?
C5 C7 C9 117.5(10) . . ?
C5 C7 C10 111.8(8) . . ?
C8 C7 C10 105.4(9) . . ?
C9 C7 C8 112.3(9) . . ?
C9 C7 C10 105.6(10) . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11 118.8 . . ?
N1 C11 C12 122.4(6) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 121.5 . . ?
C11 C12 C13 117.0(7) . . ?
C13 C12 H12 121.5 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.5(7) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 121.9 . . ?
C15 C14 C13 116.2(7) . . ?
C15 C14 H14 121.9 . . ?
N1 C15 C16 113.6(6) . . ?
C14 C15 N1 124.2(6) . . ?
C14 C15 C16 122.2(6) . . ?
N4 C16 C15 112.6(5) . . ?
N4 C16 H16A 109.1 . . ?
N4 C16 H16B 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N4 C17 H17A 110.0 . . ?
N4 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 N4 108.4(5) . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
N2 C18 C17 112.9(6) . . ?
N2 C18 C22 119.7(7) . . ?
C22 C18 C17 127.0(6) . . ?
N2 C19 H19 120.5 . . ?
N2 C19 C20 119.1(6) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(7) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.5(7) . . ?
C22 C21 H21 119.3 . . ?
C18 C22 H22 120.2 . . ?
C21 C22 C18 119.6(6) . . ?
C21 C22 H22 120.2 . . ?
N4 C23 H23A 110.0 . . ?
N4 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 N4 108.4(6) . . ?
C24 C23 H23A 110.0 . . ?
C24 C23 H23B 110.0 . . ?
N3 C24 C23 113.4(6) . . ?
N3 C24 C28 123.2(7) . . ?
C28 C24 C23 123.1(7) . . ?
N3 C25 H25 120.7 . . ?
N3 C25 C26 118.6(7) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.7(7) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(7) . . ?
C28 C27 H27 119.7 . . ?
C24 C28 H28 121.3 . . ?
C27 C28 C24 117.4(8) . . ?
C27 C28 H28 121.3 . . ?
N5 Co2 N6 90.7(2) . . ?
N5 Co2 N7 89.7(2) . . ?
N5 Co2 N8 86.17(19) . . ?
N6 Co2 N8 85.8(2) . . ?
N7 Co2 N6 170.6(2) . . ?
N7 Co2 N8 84.8(2) . . ?
O3 Co2 N5 93.81(17) . . ?
O3 Co2 N6 93.4(2) . . ?
O3 Co2 N7 96.0(2) . . ?
O3 Co2 N8 179.2(2) . . ?
O3 Co2 O4 88.80(16) . . ?
O4 Co2 N5 176.88(18) . . ?
O4 Co2 N6 90.9(2) . . ?
O4 Co2 N7 88.3(2) . . ?
O4 Co2 N8 91.24(18) . . ?
C64 N5 Co2 124.2(4) . . ?
C68 N5 Co2 115.8(4) . . ?
C68 N5 C64 119.6(5) . . ?
C71 N6 Co2 112.9(5) . . ?
C72 N6 Co2 127.3(5) . . ?
C72 N6 C71 119.8(6) . . ?
C77 N7 Co2 112.7(5) . . ?
C78 N7 Co2 127.7(4) . . ?
C78 N7 C77 119.5(6) . . ?
C69 N8 Co2 109.4(4) . . ?
C69 N8 C70 110.9(5) . . ?
C69 N8 C76 111.8(5) . . ?
C70 N8 Co2 105.8(4) . . ?
C76 N8 Co2 106.7(3) . . ?
C76 N8 C70 112.0(5) . . ?
C54 O3 Co2 108.8(3) . . ?
C55 O4 Co2 107.2(3) . . ?
O3 C54 C55 117.4(5) . . ?
O3 C54 C59 123.4(5) . . ?
C55 C54 C59 119.2(5) . . ?
O4 C55 C54 117.3(5) . . ?
O4 C55 C56 121.3(5) . . ?
C54 C55 C56 121.2(5) . . ?
C55 C56 H56 120.9 . . ?
C57 C56 C55 118.1(5) . . ?
C57 C56 H56 120.9 . . ?
C56 C57 H57 118.8 . . ?
C56 C57 C58 122.4(5) . . ?
C58 C57 H57 118.8 . . ?
C57 C58 C60 119.8(4) . . ?
C59 C58 C57 117.6(5) . . ?
C59 C58 C60 122.6(5) . . ?
C54 C59 H59 119.3 . . ?
C58 C59 C54 121.5(5) . . ?
C58 C59 H59 119.3 . . ?
C58 C60 C61 107.5(5) . . ?
C58 C60 C62 111.4(5) . . ?
C61 C60 C62 109.2(5) . . ?
C63 C60 C58 111.7(4) . . ?
C63 C60 C61 107.8(5) . . ?
C63 C60 C62 109.1(5) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N5 C64 H64 119.8 . . ?
N5 C64 C65 120.5(5) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 119.5 . . ?
C66 C65 C64 121.1(7) . . ?
C66 C65 H65 119.5 . . ?
C65 C66 H66 121.1 . . ?
C65 C66 C67 117.8(6) . . ?
C67 C66 H66 121.1 . . ?
C66 C67 H67 119.4 . . ?
C66 C67 C68 121.2(6) . . ?
C68 C67 H67 119.4 . . ?
N5 C68 C67 119.8(6) . . ?
N5 C68 C69 116.1(5) . . ?
C67 C68 C69 124.1(5) . . ?
N8 C69 C68 112.3(4) . . ?
N8 C69 H69A 109.1 . . ?
N8 C69 H69B 109.1 . . ?
C68 C69 H69A 109.1 . . ?
C68 C69 H69B 109.1 . . ?
H69A C69 H69B 107.9 . . ?
N8 C70 H70A 109.9 . . ?
N8 C70 H70B 109.9 . . ?
N8 C70 C71 109.1(5) . . ?
H70A C70 H70B 108.3 . . ?
C71 C70 H70A 109.9 . . ?
C71 C70 H70B 109.9 . . ?
N6 C71 C70 113.5(6) . . ?
C75 C71 N6 119.5(7) . . ?
C75 C71 C70 127.0(6) . . ?
N6 C72 H72 117.7 . . ?
N6 C72 C73 124.5(7) . . ?
C73 C72 H72 117.7 . . ?
C72 C73 H73 121.6 . . ?
C72 C73 C74 116.9(7) . . ?
C74 C73 H73 121.6 . . ?
C73 C74 H74 120.4 . . ?
C75 C74 C73 119.2(7) . . ?
C75 C74 H74 120.4 . . ?
C71 C75 C74 120.1(7) . . ?
C71 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
N8 C76 H76A 110.0 . . ?
N8 C76 H76B 110.0 . . ?
N8 C76 C77 108.3(5) . . ?
H76A C76 H76B 108.4 . . ?
C77 C76 H76A 110.0 . . ?
C77 C76 H76B 110.0 . . ?
N7 C77 C76 115.3(6) . . ?
N7 C77 C81 121.9(6) . . ?
C81 C77 C76 122.8(5) . . ?
N7 C78 H78 118.5 . . ?
C79 C78 N7 122.9(5) . . ?
C79 C78 H78 118.5 . . ?
C78 C79 H79 120.6 . . ?
C78 C79 C80 118.7(6) . . ?
C80 C79 H79 120.6 . . ?
C79 C80 H80 120.7 . . ?
C81 C80 C79 118.6(6) . . ?
C81 C80 H80 120.7 . . ?
C77 C81 C80 118.4(5) . . ?
C77 C81 H81 120.8 . . ?
C80 C81 H81 120.8 . . ?
Cl1 C53 H53A 109.5 . . ?
Cl1 C53 H53B 109.5 . . ?
Cl2 C53 Cl1 110.6(3) . . ?
Cl2 C53 H53A 109.5 . . ?
Cl2 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
Cl3 C106 Cl4 111.4(5) . . ?
Cl3 C106 H10D 109.3 . . ?
Cl3 C106 H10E 109.3 . . ?
Cl4 C106 H10D 109.3 . . ?
Cl4 C106 H10E 109.3 . . ?
H10D C106 H10E 108.0 . . ?
C30 C29 B1 120.9(6) . . ?
C34 C29 C30 114.8(6) . . ?
C34 C29 B1 124.2(6) . . ?
C29 C30 H30 118.8 . . ?
C29 C30 C31 122.4(7) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(8) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 121.7 . . ?
C33 C32 C31 116.6(7) . . ?
C33 C32 H32 121.7 . . ?
C32 C33 H33 118.5 . . ?
C34 C33 C32 123.1(8) . . ?
C34 C33 H33 118.5 . . ?
C29 C34 H34 118.8 . . ?
C33 C34 C29 122.4(7) . . ?
C33 C34 H34 118.8 . . ?
C36 C35 C40 114.8(6) . . ?
C36 C35 B1 124.7(6) . . ?
C40 C35 B1 120.5(6) . . ?
C35 C36 H36 118.3 . . ?
C35 C36 C37 123.5(6) . . ?
C37 C36 H36 118.3 . . ?
C36 C37 H37 120.9 . . ?
C38 C37 C36 118.2(6) . . ?
C38 C37 H37 120.9 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.5(7) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.1(7) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 H40 118.6 . . ?
C39 C40 C35 122.8(7) . . ?
C39 C40 H40 118.6 . . ?
C42 C41 C46 116.2(6) . . ?
C42 C41 B1 126.2(5) . . ?
C46 C41 B1 117.6(6) . . ?
C41 C42 H42 118.8 . . ?
C41 C42 C43 122.5(6) . . ?
C43 C42 H42 118.8 . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.2(7) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(6) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 121.1 . . ?
C44 C45 C46 117.8(6) . . ?
C46 C45 H45 121.1 . . ?
C41 C46 C45 122.4(6) . . ?
C41 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
C48 C47 C52 115.4(6) . . ?
C48 C47 B1 124.5(6) . . ?
C52 C47 B1 120.1(6) . . ?
C47 C48 H48 119.0 . . ?
C47 C48 C49 122.0(7) . . ?
C49 C48 H48 119.0 . . ?
C48 C49 H49 119.1 . . ?
C50 C49 C48 121.9(7) . . ?
C50 C49 H49 119.1 . . ?
C49 C50 H50 120.7 . . ?
C49 C50 C51 118.5(6) . . ?
C51 C50 H50 120.7 . . ?
C50 C51 H51 120.6 . . ?
C52 C51 C50 118.8(7) . . ?
C52 C51 H51 120.6 . . ?
C47 C52 H52 118.4 . . ?
C51 C52 C47 123.3(6) . . ?
C51 C52 H52 118.4 . . ?
C29 B1 C41 108.9(5) . . ?
C35 B1 C29 106.0(6) . . ?
C35 B1 C41 111.3(5) . . ?
C47 B1 C29 110.6(5) . . ?
C47 B1 C35 110.0(6) . . ?
C47 B1 C41 109.9(5) . . ?
C83 C82 C87 113.5(6) . . ?
C83 C82 B2 121.8(6) . . ?
C87 C82 B2 124.5(6) . . ?
C82 C83 H83 117.8 . . ?
C84 C83 C82 124.4(7) . . ?
C84 C83 H83 117.8 . . ?
C83 C84 H84 119.9 . . ?
C85 C84 C83 120.1(7) . . ?
C85 C84 H84 119.9 . . ?
C84 C85 H85 120.2 . . ?
C84 C85 C86 119.5(7) . . ?
C86 C85 H85 120.2 . . ?
C85 C86 H86 121.3 . . ?
C87 C86 C85 117.5(7) . . ?
C87 C86 H86 121.3 . . ?
C82 C87 H87 117.6 . . ?
C86 C87 C82 124.8(7) . . ?
C86 C87 H87 117.6 . . ?
C89 C88 C93 113.9(6) . . ?
C89 C88 B2 122.3(6) . . ?
C93 C88 B2 123.8(6) . . ?
C88 C89 H89 118.0 . . ?
C88 C89 C90 124.0(7) . . ?
C90 C89 H89 118.0 . . ?
C89 C90 H90 120.2 . . ?
C91 C90 C89 119.5(7) . . ?
C91 C90 H90 120.2 . . ?
C90 C91 H91 121.4 . . ?
C90 C91 C92 117.2(7) . . ?
C92 C91 H91 121.4 . . ?
C91 C92 H92 118.6 . . ?
C93 C92 C91 122.7(7) . . ?
C93 C92 H92 118.6 . . ?
C88 C93 H93 118.7 . . ?
C92 C93 C88 122.6(7) . . ?
C92 C93 H93 118.7 . . ?
C95 C94 C99 114.8(6) . . ?
C95 C94 B2 121.4(6) . . ?
C99 C94 B2 122.7(5) . . ?
C94 C95 H95 118.5 . . ?
C94 C95 C96 123.0(6) . . ?
C96 C95 H95 118.5 . . ?
C95 C96 H96 121.1 . . ?
C95 C96 C97 117.8(6) . . ?
C97 C96 H96 121.1 . . ?
C96 C97 H97 120.1 . . ?
C98 C97 C96 119.8(6) . . ?
C98 C97 H97 120.1 . . ?
C97 C98 H98 119.7 . . ?
C99 C98 C97 120.6(6) . . ?
C99 C98 H98 119.7 . . ?
C94 C99 H99 118.1 . . ?
C98 C99 C94 123.7(6) . . ?
C98 C99 H99 118.1 . . ?
C101 C100 B2 124.7(5) . . ?
C105 C100 C101 113.8(6) . . ?
C105 C100 B2 121.4(5) . . ?
C100 C101 H101 119.1 . . ?
C102 C101 C100 121.8(6) . . ?
C102 C101 H101 119.1 . . ?
C101 C102 H102 119.4 . . ?
C103 C102 C101 121.2(7) . . ?
C103 C102 H102 119.4 . . ?
C102 C103 H103 121.1 . . ?
C102 C103 C104 117.7(7) . . ?
C104 C103 H103 121.1 . . ?
C103 C104 H104 118.8 . . ?
C105 C104 C103 122.4(7) . . ?
C105 C104 H104 118.8 . . ?
C100 C105 H105 118.5 . . ?
C104 C105 C100 123.0(7) . . ?
C104 C105 H105 118.5 . . ?
C88 B2 C82 111.5(6) . . ?
C88 B2 C94 108.9(6) . . ?
C88 B2 C100 107.6(5) . . ?
C94 B2 C82 108.6(5) . . ?
C94 B2 C100 110.6(5) . . ?
C100 B2 C82 109.6(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 1.911(5) . ?
Co1 N2 1.917(6) . ?
Co1 N3 1.917(6) . ?
Co1 N4 1.975(6) . ?
Co1 O1 1.873(4) . ?
Co1 O2 1.890(5) . ?
N1 C11 1.351(7) . ?
N1 C15 1.393(8) . ?
N2 C18 1.363(9) . ?
N2 C19 1.314(9) . ?
N3 C24 1.310(9) . ?
N3 C25 1.362(9) . ?
N4 C16 1.520(10) . ?
N4 C17 1.518(9) . ?
N4 C23 1.493(11) . ?
O1 C1 1.377(7) . ?
O2 C2 1.318(9) . ?
C1 C2 1.440(9) . ?
C1 C6 1.366(10) . ?
C2 C3 1.366(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(11) . ?
C5 C6 1.405(9) . ?
C5 C7 1.512(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.517(13) . ?
C7 C9 1.512(17) . ?
C7 C10 1.544(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.362(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.444(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.349(10) . ?
C15 C16 1.530(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.511(10) . ?
C18 C22 1.411(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.458(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.344(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.332(11) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.491(10) . ?
C24 C28 1.410(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.406(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.346(12) . ?
C28 H28 0.9500 . ?
Co2 N5 1.905(4) . ?
Co2 N6 1.934(5) . ?
Co2 N7 1.921(5) . ?
Co2 N8 1.949(5) . ?
Co2 O3 1.866(4) . ?
Co2 O4 1.875(4) . ?
N5 C64 1.364(7) . ?
N5 C68 1.298(6) . ?
N6 C71 1.382(8) . ?
N6 C72 1.317(8) . ?
N7 C77 1.355(8) . ?
N7 C78 1.343(8) . ?
N8 C69 1.479(7) . ?
N8 C70 1.508(9) . ?
N8 C76 1.484(9) . ?
O3 C54 1.308(6) . ?
O4 C55 1.349(7) . ?
C54 C55 1.393(8) . ?
C54 C59 1.396(7) . ?
C55 C56 1.395(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.387(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.409(7) . ?
C58 C59 1.389(6) . ?
C58 C60 1.538(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.539(10) . ?
C60 C62 1.542(10) . ?
C60 C63 1.523(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 0.9500 . ?
C64 C65 1.386(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.320(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.365(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.406(8) . ?
C68 C69 1.490(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.523(11) . ?
C71 C75 1.367(10) . ?
C72 H72 0.9500 . ?
C72 C73 1.364(10) . ?
C73 H73 0.9500 . ?
C73 C74 1.407(11) . ?
C74 H74 0.9500 . ?
C74 C75 1.405(10) . ?
C75 H75 0.9500 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.491(10) . ?
C77 C81 1.361(10) . ?
C78 H78 0.9500 . ?
C78 C79 1.335(9) . ?
C79 H79 0.9500 . ?
C79 C80 1.416(8) . ?
C80 H80 0.9500 . ?
C80 C81 1.410(9) . ?
C81 H81 0.9500 . ?
Cl1 C53 1.7697(15) . ?
Cl2 C53 1.7697(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
Cl3 C106 1.752(11) . ?
Cl4 C106 1.756(8) . ?
C106 H10D 0.9900 . ?
C106 H10E 0.9900 . ?
C29 C30 1.413(9) . ?
C29 C34 1.412(9) . ?
C29 B1 1.650(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.429(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.408(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(9) . ?
C35 C40 1.441(9) . ?
C35 B1 1.643(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.425(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.403(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.364(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.367(10) . ?
C41 C46 1.421(8) . ?
C41 B1 1.652(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.402(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.445(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.380(9) . ?
C47 C52 1.407(10) . ?
C47 B1 1.638(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.341(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.419(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(8) . ?
C52 H52 0.9500 . ?
C82 C83 1.400(10) . ?
C82 C87 1.411(9) . ?
C82 B2 1.654(9) . ?
C83 H83 0.9500 . ?
C83 C84 1.389(8) . ?
C84 H84 0.9500 . ?
C84 C85 1.362(10) . ?
C85 H85 0.9500 . ?
C85 C86 1.436(11) . ?
C86 H86 0.9500 . ?
C86 C87 1.393(9) . ?
C87 H87 0.9500 . ?
C88 C89 1.384(9) . ?
C88 C93 1.410(9) . ?
C88 B2 1.641(10) . ?
C89 H89 0.9500 . ?
C89 C90 1.397(10) . ?
C90 H90 0.9500 . ?
C90 C91 1.374(9) . ?
C91 H91 0.9500 . ?
C91 C92 1.385(10) . ?
C92 H92 0.9500 . ?
C92 C93 1.339(11) . ?
C93 H93 0.9500 . ?
C94 C95 1.390(8) . ?
C94 C99 1.390(9) . ?
C94 B2 1.647(9) . ?
C95 H95 0.9500 . ?
C95 C96 1.395(9) . ?
C96 H96 0.9500 . ?
C96 C97 1.404(9) . ?
C97 H97 0.9500 . ?
C97 C98 1.348(9) . ?
C98 H98 0.9500 . ?
C98 C99 1.348(9) . ?
C99 H99 0.9500 . ?
C100 C101 1.411(9) . ?
C100 C105 1.401(8) . ?
C100 B2 1.652(9) . ?
C101 H101 0.9500 . ?
C101 C102 1.411(10) . ?
C102 H102 0.9500 . ?
C102 C103 1.343(10) . ?
C103 H103 0.9500 . ?
C103 C104 1.373(10) . ?
C104 H104 0.9500 . ?
C104 C105 1.352(9) . ?
C105 H105 0.9500 . ?
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 C11 C12 -174.5(7) . . . . ?
Co1 N1 C15 C14 176.5(6) . . . . ?
Co1 N1 C15 C16 -5.8(8) . . . . ?
Co1 N2 C18 C17 6.0(8) . . . . ?
Co1 N2 C18 C22 -179.9(6) . . . . ?
Co1 N2 C19 C20 178.7(5) . . . . ?
Co1 N3 C24 C23 -6.7(9) . . . . ?
Co1 N3 C24 C28 178.8(7) . . . . ?
Co1 N3 C25 C26 -178.7(5) . . . . ?
Co1 N4 C16 C15 -3.8(8) . . . . ?
Co1 N4 C17 C18 42.5(8) . . . . ?
Co1 N4 C23 C24 -41.7(8) . . . . ?
Co1 O1 C1 C2 -3.2(7) . . . . ?
Co1 O1 C1 C6 173.8(7) . . . . ?
Co1 O2 C2 C1 -0.3(8) . . . . ?
Co1 O2 C2 C3 179.6(8) . . . . ?
N1 Co1 O1 C1 -178.9(4) . . . . ?
N1 C11 C12 C13 -5.2(13) . . . . ?
N1 C15 C16 N4 6.2(9) . . . . ?
N2 Co1 O1 C1 92.6(4) . . . . ?
N2 Co1 O2 C2 -97.6(5) . . . . ?
N2 C18 C22 C21 1.2(11) . . . . ?
N2 C19 C20 C21 1.2(10) . . . . ?
N3 Co1 O1 C1 -87.2(4) . . . . ?
N3 Co1 O2 C2 92.9(5) . . . . ?
N3 C24 C28 C27 -0.7(14) . . . . ?
N3 C25 C26 C27 1.5(11) . . . . ?
N4 Co1 O2 C2 176.9(5) . . . . ?
N4 C17 C18 N2 -33.4(10) . . . . ?
N4 C17 C18 C22 153.0(8) . . . . ?
N4 C23 C24 N3 33.5(10) . . . . ?
N4 C23 C24 C28 -152.0(8) . . . . ?
O1 Co1 O2 C2 -1.2(5) . . . . ?
O1 C1 C2 O2 2.4(10) . . . . ?
O1 C1 C2 C3 -177.5(7) . . . . ?
O1 C1 C6 C5 -179.4(10) . . . . ?
O2 Co1 O1 C1 2.4(4) . . . . ?
O2 C2 C3 C4 177.0(11) . . . . ?
C1 C2 C3 C4 -3.1(15) . . . . ?
C2 C1 C6 C5 -2.5(15) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C3 C4 C5 C6 5(2) . . . . ?
C3 C4 C5 C7 -160.1(12) . . . . ?
C4 C5 C6 C1 -3(2) . . . . ?
C4 C5 C7 C8 -57.6(17) . . . . ?
C4 C5 C7 C9 66.9(17) . . . . ?
C4 C5 C7 C10 -170.7(13) . . . . ?
C6 C1 C2 O2 -174.5(8) . . . . ?
C6 C1 C2 C3 5.5(13) . . . . ?
C6 C5 C7 C8 137.1(13) . . . . ?
C6 C5 C7 C9 -98.3(15) . . . . ?
C6 C5 C7 C10 24.1(18) . . . . ?
C7 C5 C6 C1 161.6(11) . . . . ?
C11 N1 C15 C14 -1.0(11) . . . . ?
C11 N1 C15 C16 176.7(7) . . . . ?
C11 C12 C13 C14 6.3(14) . . . . ?
C12 C13 C14 C15 -4.7(13) . . . . ?
C13 C14 C15 N1 2.0(12) . . . . ?
C13 C14 C15 C16 -175.5(8) . . . . ?
C14 C15 C16 N4 -176.1(7) . . . . ?
C15 N1 C11 C12 2.7(12) . . . . ?
C16 N4 C17 C18 -76.5(8) . . . . ?
C16 N4 C23 C24 77.8(8) . . . . ?
C17 N4 C16 C15 111.1(7) . . . . ?
C17 N4 C23 C24 -151.6(7) . . . . ?
C17 C18 C22 C21 174.4(9) . . . . ?
C18 N2 C19 C20 -0.9(10) . . . . ?
C19 N2 C18 C17 -174.4(7) . . . . ?
C19 N2 C18 C22 -0.3(11) . . . . ?
C19 C20 C21 C22 -0.4(12) . . . . ?
C20 C21 C22 C18 -0.8(11) . . . . ?
C23 N4 C16 C15 -119.4(7) . . . . ?
C23 N4 C17 C18 152.7(7) . . . . ?
C23 C24 C28 C27 -174.7(8) . . . . ?
C24 N3 C25 C26 -2.9(10) . . . . ?
C25 N3 C24 C23 177.1(7) . . . . ?
C25 N3 C24 C28 2.6(12) . . . . ?
C25 C26 C27 C28 0.3(11) . . . . ?
C26 C27 C28 C24 -0.7(12) . . . . ?
Co2 N5 C64 C65 173.0(6) . . . . ?
Co2 N5 C68 C67 -174.5(5) . . . . ?
Co2 N5 C68 C69 4.7(7) . . . . ?
Co2 N6 C71 C70 1.3(6) . . . . ?
Co2 N6 C71 C75 178.7(5) . . . . ?
Co2 N6 C72 C73 179.3(5) . . . . ?
Co2 N7 C77 C76 -2.1(7) . . . . ?
Co2 N7 C77 C81 177.1(5) . . . . ?
Co2 N7 C78 C79 -176.1(5) . . . . ?
Co2 N8 C69 C68 4.3(7) . . . . ?
Co2 N8 C70 C71 37.3(6) . . . . ?
Co2 N8 C76 C77 -36.4(6) . . . . ?
Co2 O3 C54 C55 7.2(7) . . . . ?
Co2 O3 C54 C59 -172.1(4) . . . . ?
Co2 O4 C55 C54 0.0(7) . . . . ?
Co2 O4 C55 C56 175.8(5) . . . . ?
N5 Co2 O3 C54 176.0(4) . . . . ?
N5 C64 C65 C66 -0.5(12) . . . . ?
N5 C68 C69 N8 -6.0(8) . . . . ?
N6 Co2 O3 C54 85.0(4) . . . . ?
N6 Co2 O4 C55 -90.3(4) . . . . ?
N6 C71 C75 C74 2.0(9) . . . . ?
N6 C72 C73 C74 2.1(10) . . . . ?
N7 Co2 O3 C54 -93.9(4) . . . . ?
N7 Co2 O4 C55 99.1(4) . . . . ?
N7 C77 C81 C80 -0.8(9) . . . . ?
N7 C78 C79 C80 0.1(9) . . . . ?
N8 Co2 O4 C55 -176.1(4) . . . . ?
N8 C70 C71 N6 -26.1(7) . . . . ?
N8 C70 C71 C75 156.8(6) . . . . ?
N8 C76 C77 N7 26.1(7) . . . . ?
N8 C76 C77 C81 -153.0(6) . . . . ?
O3 Co2 O4 C55 3.1(4) . . . . ?
O3 C54 C55 O4 -5.1(9) . . . . ?
O3 C54 C55 C56 179.1(6) . . . . ?
O3 C54 C59 C58 179.6(5) . . . . ?
O4 Co2 O3 C54 -5.7(4) . . . . ?
O4 C55 C56 C57 -174.7(5) . . . . ?
C54 C55 C56 C57 0.9(9) . . . . ?
C55 C54 C59 C58 0.3(8) . . . . ?
C55 C56 C57 C58 0.9(8) . . . . ?
C56 C57 C58 C59 -2.1(7) . . . . ?
C56 C57 C58 C60 176.3(5) . . . . ?
C57 C58 C59 C54 1.5(7) . . . . ?
C57 C58 C60 C61 -66.5(6) . . . . ?
C57 C58 C60 C62 53.2(7) . . . . ?
C57 C58 C60 C63 175.5(5) . . . . ?
C59 C54 C55 O4 174.3(5) . . . . ?
C59 C54 C55 C56 -1.5(9) . . . . ?
C59 C58 C60 C61 111.9(6) . . . . ?
C59 C58 C60 C62 -128.5(5) . . . . ?
C59 C58 C60 C63 -6.1(8) . . . . ?
C60 C58 C59 C54 -176.9(5) . . . . ?
C64 N5 C68 C67 -1.4(10) . . . . ?
C64 N5 C68 C69 177.8(6) . . . . ?
C64 C65 C66 C67 1.4(13) . . . . ?
C65 C66 C67 C68 -2.3(13) . . . . ?
C66 C67 C68 N5 2.4(12) . . . . ?
C66 C67 C68 C69 -176.8(7) . . . . ?
C67 C68 C69 N8 173.2(7) . . . . ?
C68 N5 C64 C65 0.5(10) . . . . ?
C69 N8 C70 C71 -81.2(6) . . . . ?
C69 N8 C76 C77 83.1(6) . . . . ?
C70 N8 C69 C68 120.6(6) . . . . ?
C70 N8 C76 C77 -151.7(5) . . . . ?
C70 C71 C75 C74 179.0(6) . . . . ?
C71 N6 C72 C73 -1.4(9) . . . . ?
C72 N6 C71 C70 -178.1(5) . . . . ?
C72 N6 C71 C75 -0.7(9) . . . . ?
C72 C73 C74 C75 -0.7(9) . . . . ?
C73 C74 C75 C71 -1.3(9) . . . . ?
C76 N8 C69 C68 -113.6(6) . . . . ?
C76 N8 C70 C71 153.1(5) . . . . ?
C76 C77 C81 C80 178.3(6) . . . . ?
C77 N7 C78 C79 -0.4(9) . . . . ?
C78 N7 C77 C76 -178.4(5) . . . . ?
C78 N7 C77 C81 0.8(9) . . . . ?
C78 C79 C80 C81 -0.1(9) . . . . ?
C79 C80 C81 C77 0.5(8) . . . . ?
C29 C30 C31 C32 8.7(16) . . . . ?
C30 C29 C34 C33 3.1(12) . . . . ?
C30 C29 B1 C35 -91.9(8) . . . . ?
C30 C29 B1 C41 148.2(7) . . . . ?
C30 C29 B1 C47 27.3(9) . . . . ?
C30 C31 C32 C33 -2.7(16) . . . . ?
C31 C32 C33 C34 -2.8(16) . . . . ?
C32 C33 C34 C29 2.6(15) . . . . ?
C34 C29 C30 C31 -8.6(13) . . . . ?
C34 C29 B1 C35 85.0(9) . . . . ?
C34 C29 B1 C41 -34.9(9) . . . . ?
C34 C29 B1 C47 -155.8(7) . . . . ?
C35 C36 C37 C38 1.3(10) . . . . ?
C36 C35 C40 C39 -1.4(10) . . . . ?
C36 C35 B1 C29 18.6(9) . . . . ?
C36 C35 B1 C41 136.9(6) . . . . ?
C36 C35 B1 C47 -101.0(7) . . . . ?
C36 C37 C38 C39 -2.6(10) . . . . ?
C37 C38 C39 C40 1.9(11) . . . . ?
C38 C39 C40 C35 0.2(12) . . . . ?
C40 C35 C36 C37 0.6(9) . . . . ?
C40 C35 B1 C29 -161.0(5) . . . . ?
C40 C35 B1 C41 -42.6(8) . . . . ?
C40 C35 B1 C47 79.4(8) . . . . ?
C41 C42 C43 C44 -0.2(11) . . . . ?
C42 C41 C46 C45 4.3(9) . . . . ?
C42 C41 B1 C29 -103.4(7) . . . . ?
C42 C41 B1 C35 140.1(7) . . . . ?
C42 C41 B1 C47 18.0(9) . . . . ?
C42 C43 C44 C45 0.9(11) . . . . ?
C43 C44 C45 C46 1.0(10) . . . . ?
C44 C45 C46 C41 -3.7(10) . . . . ?
C46 C41 C42 C43 -2.4(10) . . . . ?
C46 C41 B1 C29 77.9(7) . . . . ?
C46 C41 B1 C35 -38.7(8) . . . . ?
C46 C41 B1 C47 -160.8(6) . . . . ?
C47 C48 C49 C50 -4.0(10) . . . . ?
C48 C47 C52 C51 -3.9(10) . . . . ?
C48 C47 B1 C29 -126.8(6) . . . . ?
C48 C47 B1 C35 -10.1(9) . . . . ?
C48 C47 B1 C41 112.8(6) . . . . ?
C48 C49 C50 C51 2.9(11) . . . . ?
C49 C50 C51 C52 -2.5(10) . . . . ?
C50 C51 C52 C47 3.1(10) . . . . ?
C52 C47 C48 C49 4.2(9) . . . . ?
C52 C47 B1 C29 51.9(8) . . . . ?
C52 C47 B1 C35 168.7(6) . . . . ?
C52 C47 B1 C41 -68.4(7) . . . . ?
B1 C29 C30 C31 168.6(9) . . . . ?
B1 C29 C34 C33 -174.0(8) . . . . ?
B1 C35 C36 C37 -179.0(6) . . . . ?
B1 C35 C40 C39 178.2(7) . . . . ?
B1 C41 C42 C43 178.9(6) . . . . ?
B1 C41 C46 C45 -176.8(6) . . . . ?
B1 C47 C48 C49 -177.0(6) . . . . ?
B1 C47 C52 C51 177.2(6) . . . . ?
C82 C83 C84 C85 4.9(12) . . . . ?
C83 C82 C87 C86 2.2(10) . . . . ?
C83 C82 B2 C88 -172.3(6) . . . . ?
C83 C82 B2 C94 -52.3(8) . . . . ?
C83 C82 B2 C100 68.7(8) . . . . ?
C83 C84 C85 C86 -4.7(11) . . . . ?
C84 C85 C86 C87 3.4(11) . . . . ?
C85 C86 C87 C82 -2.2(10) . . . . ?
C87 C82 C83 C84 -3.4(11) . . . . ?
C87 C82 B2 C88 12.9(9) . . . . ?
C87 C82 B2 C94 132.9(6) . . . . ?
C87 C82 B2 C100 -106.2(7) . . . . ?
C88 C89 C90 C91 -0.4(11) . . . . ?
C89 C88 C93 C92 -0.4(9) . . . . ?
C89 C88 B2 C82 -75.4(8) . . . . ?
C89 C88 B2 C94 164.7(5) . . . . ?
C89 C88 B2 C100 44.7(8) . . . . ?
C89 C90 C91 C92 -0.4(10) . . . . ?
C90 C91 C92 C93 0.8(10) . . . . ?
C91 C92 C93 C88 -0.3(11) . . . . ?
C93 C88 C89 C90 0.8(10) . . . . ?
C93 C88 B2 C82 103.4(7) . . . . ?
C93 C88 B2 C94 -16.4(8) . . . . ?
C93 C88 B2 C100 -136.4(6) . . . . ?
C94 C95 C96 C97 3.6(13) . . . . ?
C95 C94 C99 C98 -5.7(12) . . . . ?
C95 C94 B2 C82 158.8(7) . . . . ?
C95 C94 B2 C88 -79.6(8) . . . . ?
C95 C94 B2 C100 38.5(9) . . . . ?
C95 C96 C97 C98 -2.4(13) . . . . ?
C96 C97 C98 C99 -2.7(14) . . . . ?
C97 C98 C99 C94 7.1(14) . . . . ?
C99 C94 C95 C96 0.3(12) . . . . ?
C99 C94 B2 C82 -34.0(9) . . . . ?
C99 C94 B2 C88 87.6(8) . . . . ?
C99 C94 B2 C100 -154.3(7) . . . . ?
C100 C101 C102 C103 -1.5(11) . . . . ?
C101 C100 C105 C104 -1.7(9) . . . . ?
C101 C100 B2 C82 -20.8(8) . . . . ?
C101 C100 B2 C88 -142.2(6) . . . . ?
C101 C100 B2 C94 98.9(7) . . . . ?
C101 C102 C103 C104 0.7(10) . . . . ?
C102 C103 C104 C105 -0.5(10) . . . . ?
C103 C104 C105 C100 1.1(11) . . . . ?
C105 C100 C101 C102 1.9(9) . . . . ?
C105 C100 B2 C82 162.5(6) . . . . ?
C105 C100 B2 C88 41.2(8) . . . . ?
C105 C100 B2 C94 -77.7(7) . . . . ?
B2 C82 C83 C84 -178.8(6) . . . . ?
B2 C82 C87 C86 177.4(6) . . . . ?
B2 C88 C89 C90 179.7(7) . . . . ?
B2 C88 C93 C92 -179.3(6) . . . . ?
B2 C94 C95 C96 168.4(8) . . . . ?
B2 C94 C99 C98 -173.7(8) . . . . ?
B2 C100 C101 C102 -175.0(6) . . . . ?
B2 C100 C105 C104 175.3(6) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.60(2)
2 0.40(2)
