#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:06:54 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293028 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716086.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_7716086
loop_
_publ_author_name
'Depenbrock, Felix'
'Limpke, Thomas'
'Stammler, Anja'
'Oldengott, Jan'
'Bögge, Hartmut'
'Glaser, Thorsten'
_publ_section_title
;
 Increasing the electron donation in a dinucleating ligand family:
 molecular and electronic structures in a series of
 CoIICoII complexes.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9554
_journal_page_last               9567
_journal_paper_doi               10.1039/d4dt00877d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C44 H66 Br2 Co2 N8 O4, 2(Cl O4), 3[CH4O]'
_chemical_formula_sum            'C47 H78 Br2 Cl2 Co2 N8 O15'
_chemical_formula_weight         1343.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-03-29
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_audit_update_record
;
2024-03-18 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.4700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.7597(14)
_cell_length_b                   14.4732(6)
_cell_length_c                   24.5591(8)
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.730
_cell_measurement_theta_min      2.178
_cell_volume                     11848.3(8)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker AXS, 2021)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'graphite monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            131671
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         1.534
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Bruker KAPPA APEX Duo'
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.067
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0684 before and 0.0448 after correction.
The Ratio of minimum to maximum transmission is 0.8023.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       plate
_exptl_crystal_F_000             5552
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         17357
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0369P)²+25.5648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13535
_reflns_number_total             17357
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00877d2.cif
_cod_data_source_block           g2793
_cod_depositor_comments
'Adding full bibliography for 7716081--7716089.cif.'
_cod_database_code               7716086
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.859
_shelx_estimated_absorpt_t_min   0.568
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl3-O33 \\sim Cl3-O34B \\sim Cl3-O34 \\sim Cl3-O31 \\sim Cl3-O32 \\sim Cl3-O33B
 with sigma of 0.02
 Cl4-O43B \\sim Cl4-O43 \\sim Cl4-O42 \\sim Cl4-O42B \\sim Cl4-O41 \\sim
Cl4-O44 \\sim Cl4-O44B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O31 \\sim O32 \\sim O33 \\sim O33B \\sim O34 \\sim O34B: within 2.5A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2.5A
O41 \\sim O42 \\sim O42B \\sim O43 \\sim O43B \\sim O44 \\sim O44B: within 2.5A
with sigma of 0.04 and sigma for terminal atoms of 0.06 within 2.5A
4. Others
 Sof(O42B)=Sof(O43B)=Sof(O44B)=1-FVAR(1)
 Sof(O42)=Sof(O43)=Sof(O44)=FVAR(1)
 Sof(O33B)=Sof(O34B)=1-FVAR(2)
 Sof(O33)=Sof(O34)=FVAR(2)
 Fixed Sof: O8(0.5) O8B(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C12B(0.5)
 H12D(0.5) H12E(0.5) H12F(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C21B(0.5)
 H21D(0.5) H21E(0.5) H21F(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C25(H25A,H25B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C65(H65A,H65B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C30(H30), C50(H50), C70(H70)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C12B(H12D,H12E,
 H12F), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,
 H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C21B(H21D,H21E,H21F), C22(H22A,H22B,
 H22C), C44(H44A,H44B,H44C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 428 electrons were 
found in a volume of 1992Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.5[CH4O], 2.5[CH4O] per Formula Unit 
which account for 432 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.70451(2) 0.60771(2) 0.56682(2) 0.02393(5) Uani 1 1 d . . . . .
Br2 Br 0.66462(2) 0.74339(2) 0.71491(2) 0.03047(6) Uani 1 1 d . . . . .
Co1 Co 0.66250(2) 0.47286(2) 0.53846(2) 0.02339(7) Uani 1 1 d . . . . .
Co2 Co 0.60856(2) 0.79308(2) 0.63502(2) 0.02068(6) Uani 1 1 d . . . . .
O5 O 0.58988(6) 0.52090(19) 0.27899(8) 0.0610(7) Uani 1 1 d . . . . .
O6 O 0.78996(6) 0.16173(13) 0.59260(8) 0.0437(5) Uani 1 1 d . . . . .
O7 O 0.69122(4) 0.83096(10) 0.44490(7) 0.0241(3) Uani 1 1 d . . . . .
O8 O 0.5563(5) 1.1713(10) 0.7085(7) 0.031(2) Uani 0.5 1 d . . P A 1
O8B O 0.5512(5) 1.1565(11) 0.7135(7) 0.035(3) Uani 0.5 1 d . . P A -2
N1 N 0.62919(5) 0.48029(13) 0.59937(8) 0.0254(4) Uani 1 1 d . . . . .
N2 N 0.62637(6) 0.34912(15) 0.51221(9) 0.0345(5) Uani 1 1 d . . . . .
N3 N 0.63779(5) 0.49499(15) 0.45242(8) 0.0305(4) Uani 1 1 d . . . . .
N4 N 0.70534(6) 0.36979(13) 0.56061(8) 0.0259(4) Uani 1 1 d . . . . .
N41 N 0.56902(5) 0.68136(13) 0.63594(7) 0.0234(4) Uani 1 1 d . . . . .
N42 N 0.55974(5) 0.83262(13) 0.56191(7) 0.0217(3) Uani 1 1 d . . . . .
N43 N 0.63771(5) 0.82028(13) 0.57461(7) 0.0210(3) Uani 1 1 d . . . . .
N44 N 0.58796(5) 0.91115(13) 0.66332(8) 0.0239(4) Uani 1 1 d . . . . .
C1 C 0.61214(6) 0.57466(16) 0.59886(9) 0.0235(4) Uani 1 1 d . . . . .
H1A H 0.594657 0.587986 0.560216 0.028 Uiso 1 1 calc R U . . .
H1B H 0.634373 0.620019 0.607356 0.028 Uiso 1 1 calc R U . . .
C2 C 0.59653(8) 0.41071(18) 0.58395(12) 0.0383(6) Uani 1 1 d . . . . .
H2A H 0.573141 0.437039 0.555167 0.046 Uiso 1 1 calc R U . . .
H2B H 0.587995 0.394626 0.617953 0.046 Uiso 1 1 calc R U . . .
C3 C 0.61072(8) 0.32427(19) 0.56040(13) 0.0432(7) Uani 1 1 d . . . . .
H3A H 0.632076 0.293862 0.590512 0.052 Uiso 1 1 calc R U . . .
H3B H 0.588136 0.280338 0.547483 0.052 Uiso 1 1 calc R U . . .
C4 C 0.65779(7) 0.45930(17) 0.65550(10) 0.0301(5) Uani 1 1 d . . . . .
H4A H 0.677583 0.509143 0.666237 0.045 Uiso 1 1 calc R U . . .
H4B H 0.671540 0.400917 0.653277 0.045 Uiso 1 1 calc R U . . .
H4C H 0.643118 0.453997 0.684057 0.045 Uiso 1 1 calc R U . . .
C5 C 0.59418(7) 0.3699(2) 0.46008(12) 0.0434(7) Uani 1 1 d . . . . .
H5A H 0.570830 0.396204 0.470214 0.052 Uiso 1 1 calc R U . . .
H5B H 0.585454 0.312148 0.438497 0.052 Uiso 1 1 calc R U . . .
C6 C 0.60863(7) 0.4373(2) 0.42387(11) 0.0385(6) Uani 1 1 d . . . . .
C7 C 0.59118(8) 0.4438(3) 0.36557(12) 0.0515(9) Uani 1 1 d . . . . .
C8 C 0.60516(8) 0.5132(3) 0.33701(11) 0.0503(9) Uani 1 1 d . . . . .
C9 C 0.63543(8) 0.5739(2) 0.36520(11) 0.0399(6) Uani 1 1 d . . . . .
C10 C 0.65050(7) 0.56118(19) 0.42345(10) 0.0323(5) Uani 1 1 d . . . . .
H10 H 0.670988 0.601771 0.443939 0.039 Uiso 1 1 calc R U . . .
C11 C 0.55875(9) 0.3769(4) 0.33508(15) 0.0821(15) Uani 1 1 d . . . . .
H11A H 0.567475 0.313496 0.346156 0.123 Uiso 1 1 calc R U . . .
H11B H 0.553745 0.383864 0.293965 0.123 Uiso 1 1 calc R U . . .
H11C H 0.534044 0.389905 0.345377 0.123 Uiso 1 1 calc R U . . .
C12 C 0.54844(17) 0.5487(4) 0.2659(2) 0.0379(12) Uani 0.5 1 d . . P B 1
H12A H 0.546814 0.611045 0.280653 0.057 Uiso 0.5 1 calc R U P B 1
H12B H 0.533866 0.505476 0.283626 0.057 Uiso 0.5 1 calc R U P B 1
H12C H 0.536458 0.548335 0.224701 0.057 Uiso 0.5 1 calc R U P B 1
C12B C 0.55949(16) 0.6010(4) 0.2572(2) 0.0381(12) Uani 0.5 1 d . . P B 2
H12D H 0.538984 0.599919 0.277597 0.057 Uiso 0.5 1 calc R U P B 2
H12E H 0.546672 0.593354 0.216477 0.057 Uiso 0.5 1 calc R U P B 2
H12F H 0.573707 0.660294 0.263980 0.057 Uiso 0.5 1 calc R U P B 2
C13 C 0.65186(10) 0.6468(2) 0.33466(11) 0.0494(8) Uani 1 1 d . . . . .
H13A H 0.664621 0.617374 0.308280 0.074 Uiso 1 1 calc R U . . .
H13B H 0.671726 0.683894 0.362281 0.074 Uiso 1 1 calc R U . . .
H13C H 0.629962 0.686722 0.313426 0.074 Uiso 1 1 calc R U . . .
C14 C 0.71055(10) 0.11655(18) 0.52572(13) 0.0446(7) Uani 1 1 d . . . . .
H14A H 0.691648 0.122073 0.487746 0.067 Uiso 1 1 calc R U . . .
H14B H 0.697831 0.082582 0.550511 0.067 Uiso 1 1 calc R U . . .
H14C H 0.734530 0.083202 0.523225 0.067 Uiso 1 1 calc R U . . .
C15 C 0.79075(10) 0.10539(19) 0.64091(13) 0.0478(7) Uani 1 1 d . . . . .
H15A H 0.796736 0.144020 0.675058 0.072 Uiso 1 1 calc R U . . .
H15B H 0.811497 0.057857 0.645394 0.072 Uiso 1 1 calc R U . . .
H15C H 0.764560 0.075768 0.635292 0.072 Uiso 1 1 calc R U . . .
C16 C 0.81488(7) 0.34091(18) 0.63817(11) 0.0336(5) Uani 1 1 d . . . . .
H16A H 0.815692 0.403101 0.654235 0.050 Uiso 1 1 calc R U . . .
H16B H 0.832371 0.338466 0.613150 0.050 Uiso 1 1 calc R U . . .
H16C H 0.824132 0.295962 0.668951 0.050 Uiso 1 1 calc R U . . .
C17 C 0.60563(6) 0.80465(15) 0.41531(9) 0.0242(4) Uani 1 1 d . . . . .
H17A H 0.588166 0.858666 0.404159 0.036 Uiso 1 1 calc R U . . .
H17B H 0.589147 0.749121 0.413313 0.036 Uiso 1 1 calc R U . . .
H17C H 0.622420 0.797957 0.389536 0.036 Uiso 1 1 calc R U . . .
C18 C 0.68984(6) 0.91995(15) 0.41852(10) 0.0251(4) Uani 1 1 d . . . . .
H18A H 0.708163 0.962297 0.444610 0.038 Uiso 1 1 calc R U . . .
H18B H 0.662457 0.944397 0.409344 0.038 Uiso 1 1 calc R U . . .
H18C H 0.697965 0.913882 0.383592 0.038 Uiso 1 1 calc R U . . .
C19 C 0.74139(6) 0.85308(16) 0.55852(10) 0.0263(4) Uani 1 1 d . . . . .
H19A H 0.747787 0.899409 0.533309 0.039 Uiso 1 1 calc R U . . .
H19B H 0.753895 0.794079 0.553770 0.039 Uiso 1 1 calc R U . . .
H19C H 0.751657 0.873654 0.598014 0.039 Uiso 1 1 calc R U . . .
C20 C 0.52816(7) 1.11733(17) 0.59168(11) 0.0325(5) Uani 1 1 d . . . . .
H20A H 0.502842 1.086739 0.572240 0.049 Uiso 1 1 calc R U . . .
H20B H 0.543039 1.131173 0.564205 0.049 Uiso 1 1 calc R U . . .
H20C H 0.522539 1.174927 0.608961 0.049 Uiso 1 1 calc R U . . .
C21 C 0.57731(19) 1.2412(4) 0.6908(3) 0.0454(13) Uani 0.5 1 d . . P A 1
H21A H 0.573897 1.235056 0.649914 0.068 Uiso 0.5 1 calc R U P A 1
H21B H 0.605856 1.236406 0.711359 0.068 Uiso 0.5 1 calc R U P A 1
H21C H 0.567049 1.301346 0.698485 0.068 Uiso 0.5 1 calc R U P A 1
C21B C 0.51010(17) 1.1653(4) 0.7165(3) 0.0527(16) Uani 0.5 1 d . . P A -2
H21D H 0.491523 1.143767 0.680875 0.079 Uiso 0.5 1 calc R U P A -2
H21E H 0.504474 1.230178 0.722731 0.079 Uiso 0.5 1 calc R U P A -2
H21F H 0.506673 1.127814 0.748068 0.079 Uiso 0.5 1 calc R U P A -2
C22 C 0.59827(10) 1.0464(2) 0.79760(11) 0.0468(7) Uani 1 1 d . . . . .
H22A H 0.612785 0.994947 0.820347 0.070 Uiso 1 1 calc R U . . .
H22B H 0.573984 1.059680 0.808943 0.070 Uiso 1 1 calc R U . . .
H22C H 0.615484 1.101225 0.803826 0.070 Uiso 1 1 calc R U . . .
C25 C 0.65287(8) 0.27562(18) 0.50129(12) 0.0370(6) Uani 1 1 d . . . . .
H25A H 0.653240 0.278902 0.461179 0.044 Uiso 1 1 calc R U . . .
H25B H 0.641995 0.214529 0.507446 0.044 Uiso 1 1 calc R U . . .
C26 C 0.69502(7) 0.28469(16) 0.53939(10) 0.0301(5) Uani 1 1 d . . . . .
C27 C 0.72231(8) 0.21161(16) 0.54984(11) 0.0328(5) Uani 1 1 d . . . . .
C28 C 0.76110(8) 0.22996(17) 0.58276(10) 0.0319(5) Uani 1 1 d . . . . .
C29 C 0.77263(7) 0.31823(16) 0.60470(10) 0.0280(5) Uani 1 1 d . . . . .
C30 C 0.74312(7) 0.38484(15) 0.59263(10) 0.0262(4) Uani 1 1 d . . . . .
H30 H 0.749875 0.444972 0.607846 0.031 Uiso 1 1 calc R U . . .
C41 C 0.58786(6) 0.58792(16) 0.64133(9) 0.0253(4) Uani 1 1 d . . . . .
H41A H 0.566652 0.540143 0.634771 0.030 Uiso 1 1 calc R U . . .
H41B H 0.605689 0.579897 0.680375 0.030 Uiso 1 1 calc R U . . .
C42 C 0.53345(6) 0.68543(17) 0.58487(9) 0.0259(4) Uani 1 1 d . . . . .
H42A H 0.510168 0.655966 0.593545 0.031 Uiso 1 1 calc R U . . .
H42B H 0.539228 0.650894 0.553282 0.031 Uiso 1 1 calc R U . . .
C43 C 0.52338(6) 0.78499(17) 0.56707(9) 0.0260(4) Uani 1 1 d . . . . .
H43A H 0.502341 0.786748 0.530197 0.031 Uiso 1 1 calc R U . . .
H43B H 0.512963 0.816793 0.595655 0.031 Uiso 1 1 calc R U . . .
C44 C 0.55552(7) 0.69715(18) 0.68759(9) 0.0292(5) Uani 1 1 d . . . . .
H44A H 0.540556 0.755332 0.683613 0.044 Uiso 1 1 calc R U . . .
H44B H 0.578952 0.700447 0.721022 0.044 Uiso 1 1 calc R U . . .
H44C H 0.538181 0.646071 0.692130 0.044 Uiso 1 1 calc R U . . .
C45 C 0.57069(6) 0.80441(17) 0.51032(9) 0.0239(4) Uani 1 1 d . . . . .
H45A H 0.556243 0.843426 0.477841 0.029 Uiso 1 1 calc R U . . .
H45B H 0.562747 0.739317 0.501015 0.029 Uiso 1 1 calc R U . . .
C46 C 0.61534(6) 0.81464(14) 0.52021(8) 0.0194(4) Uani 1 1 d . . . . .
C47 C 0.63178(6) 0.81714(13) 0.47469(9) 0.0193(4) Uani 1 1 d . . . . .
C48 C 0.67313(6) 0.83079(13) 0.48792(9) 0.0195(4) Uani 1 1 d . . . . .
C49 C 0.69677(6) 0.84099(14) 0.54394(9) 0.0212(4) Uani 1 1 d . . . . .
C50 C 0.67748(6) 0.83360(15) 0.58565(9) 0.0219(4) Uani 1 1 d . . . . .
H50 H 0.693078 0.838148 0.624178 0.026 Uiso 1 1 calc R U . . .
C65 C 0.55525(7) 0.93362(16) 0.56343(9) 0.0270(5) Uani 1 1 d . . . . .
H65A H 0.527328 0.950860 0.542969 0.032 Uiso 1 1 calc R U . . .
H65B H 0.573319 0.963364 0.543928 0.032 Uiso 1 1 calc R U . . .
C66 C 0.56514(6) 0.96801(16) 0.62387(9) 0.0230(4) Uani 1 1 d . . . . .
C67 C 0.55282(6) 1.05468(16) 0.63711(10) 0.0254(4) Uani 1 1 d . . . . .
C68 C 0.56431(7) 1.07985(17) 0.69406(11) 0.0306(5) Uani 1 1 d . . . . .
C69 C 0.58687(7) 1.02068(17) 0.73598(10) 0.0311(5) Uani 1 1 d . . . . .
C70 C 0.59830(7) 0.93763(17) 0.71815(9) 0.0275(5) Uani 1 1 d . . . . .
H70 H 0.614264 0.896998 0.745844 0.033 Uiso 1 1 calc R U . . .
Cl3 Cl 0.51738(2) 0.60094(4) 0.41801(3) 0.03498(13) Uani 1 1 d D . . . .
O31 O 0.49228(6) 0.65231(16) 0.44450(9) 0.0508(5) Uani 1 1 d D U . . .
O32 O 0.55676(5) 0.58974(15) 0.45504(8) 0.0466(5) Uani 1 1 d D U . . .
O33 O 0.50057(8) 0.51833(18) 0.39131(15) 0.0712(11) Uani 0.869(4) 1 d D U P C 1
O33B O 0.5057(5) 0.5173(11) 0.4484(9) 0.068(4) Uani 0.131(4) 1 d D U P C 2
O34 O 0.52206(9) 0.66133(19) 0.37198(11) 0.0571(8) Uani 0.869(4) 1 d D U P C 1
O34B O 0.5046(6) 0.5924(18) 0.3605(6) 0.081(5) Uani 0.131(4) 1 d D U P C 2
Cl4 Cl 0.57705(2) 1.08471(4) 0.43260(3) 0.03615(14) Uani 1 1 d D . . . .
O41 O 0.54627(7) 1.01940(18) 0.41009(13) 0.0741(8) Uani 1 1 d D U . . .
O42 O 0.61207(18) 1.0244(4) 0.4638(5) 0.078(3) Uani 0.507(13) 1 d D U P D 1
O42B O 0.61382(14) 1.0546(5) 0.4323(4) 0.055(2) Uani 0.493(13) 1 d D U P D 2
O43 O 0.5676(5) 1.1332(16) 0.4771(7) 0.047(3) Uani 0.507(13) 1 d D U P D 1
O43B O 0.5758(6) 1.1267(15) 0.4840(6) 0.046(3) Uani 0.493(13) 1 d D U P D 2
O44 O 0.5922(3) 1.1385(5) 0.3958(3) 0.075(3) Uani 0.507(13) 1 d D U P D 1
O44B O 0.5639(3) 1.1623(3) 0.3912(2) 0.058(2) Uani 0.493(13) 1 d D U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 0.00 1.00 0.1040
-2.00 1.00 2.00 0.1410
-2.00 -1.00 0.00 0.1140
-2.00 2.00 1.00 0.1480
0.00 0.00 1.00 0.0380
0.00 0.00 -1.00 0.0020
2.00 -1.00 -2.00 0.1200
2.00 1.00 0.00 0.0790
2.00 -2.00 -1.00 0.1430
3.00 0.00 -1.00 0.1450
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 Br1 99.23(5) . . ?
N1 Co1 N2 82.37(7) . . ?
N2 Co1 Br1 178.05(5) . . ?
N3 Co1 Br1 102.20(6) . . ?
N3 Co1 N1 123.82(7) . . ?
N3 Co1 N2 77.71(9) . . ?
N3 Co1 N4 116.10(8) . . ?
N4 Co1 Br1 100.10(5) . . ?
N4 Co1 N1 110.15(7) . . ?
N4 Co1 N2 78.26(8) . . ?
N41 Co2 Br2 97.94(5) . . ?
N41 Co2 N42 81.55(7) . . ?
N42 Co2 Br2 177.45(5) . . ?
N43 Co2 Br2 101.02(5) . . ?
N43 Co2 N41 127.23(7) . . ?
N43 Co2 N42 77.42(6) . . ?
N44 Co2 Br2 104.39(5) . . ?
N44 Co2 N41 109.97(7) . . ?
N44 Co2 N42 78.11(7) . . ?
N44 Co2 N43 112.07(7) . . ?
C8 O5 C12 108.7(3) . . ?
C8 O5 C12B 116.1(3) . . ?
C28 O6 C15 113.3(2) . . ?
C48 O7 C18 112.61(15) . . ?
C21 O8 C68 116.3(11) . . ?
C68 O8B C21B 121.9(12) . . ?
C1 N1 Co1 109.50(13) . . ?
C2 N1 Co1 108.31(13) . . ?
C2 N1 C1 110.29(18) . . ?
C2 N1 C4 111.1(2) . . ?
C4 N1 Co1 106.66(13) . . ?
C4 N1 C1 110.85(17) . . ?
C3 N2 Co1 105.96(14) . . ?
C3 N2 C25 111.0(2) . . ?
C5 N2 Co1 108.78(17) . . ?
C5 N2 C3 112.6(2) . . ?
C5 N2 C25 110.3(2) . . ?
C25 N2 Co1 107.96(13) . . ?
C6 N3 Co1 118.00(19) . . ?
C10 N3 Co1 123.31(16) . . ?
C10 N3 C6 118.6(2) . . ?
C26 N4 Co1 117.72(16) . . ?
C30 N4 Co1 123.25(15) . . ?
C30 N4 C26 119.0(2) . . ?
C41 N41 Co2 114.92(12) . . ?
C42 N41 Co2 110.18(13) . . ?
C42 N41 C41 110.40(18) . . ?
C44 N41 Co2 104.65(14) . . ?
C44 N41 C41 107.45(17) . . ?
C44 N41 C42 108.91(16) . . ?
C43 N42 Co2 107.08(12) . . ?
C43 N42 C45 112.26(17) . . ?
C45 N42 Co2 107.77(12) . . ?
C65 N42 Co2 107.75(13) . . ?
C65 N42 C43 111.23(17) . . ?
C65 N42 C45 110.53(17) . . ?
C46 N43 Co2 116.14(13) . . ?
C46 N43 C50 118.75(17) . . ?
C50 N43 Co2 124.75(14) . . ?
C66 N44 Co2 117.22(15) . . ?
C66 N44 C70 118.8(2) . . ?
C70 N44 Co2 123.82(15) . . ?
N1 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
N1 C1 C41 113.91(18) . . ?
H1A C1 H1B 107.7 . . ?
C41 C1 H1A 108.8 . . ?
C41 C1 H1B 108.8 . . ?
N1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
N1 C2 C3 110.41(19) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
N2 C3 C2 109.7(2) . . ?
N2 C3 H3A 109.7 . . ?
N2 C3 H3B 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.6 . . ?
N2 C5 H5B 109.6 . . ?
N2 C5 C6 110.39(19) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N3 C6 C5 115.1(2) . . ?
N3 C6 C7 122.6(3) . . ?
C7 C6 C5 122.2(2) . . ?
C6 C7 C11 120.8(3) . . ?
C8 C7 C6 117.1(3) . . ?
C8 C7 C11 122.1(3) . . ?
O5 C8 C7 119.6(3) . . ?
O5 C8 C9 118.5(3) . . ?
C7 C8 C9 121.8(3) . . ?
C8 C9 C13 122.4(3) . . ?
C10 C9 C8 116.1(3) . . ?
C10 C9 C13 121.5(3) . . ?
N3 C10 C9 123.8(2) . . ?
N3 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 H12A 109.5 . . ?
O5 C12 H12B 109.5 . . ?
O5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O5 C12B H12D 109.5 . . ?
O5 C12B H12E 109.5 . . ?
O5 C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C14 H14A 109.5 . . ?
C27 C14 H14B 109.5 . . ?
C27 C14 H14C 109.5 . . ?
O6 C15 H15A 109.5 . . ?
O6 C15 H15B 109.5 . . ?
O6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 C16 H16A 109.5 . . ?
C29 C16 H16B 109.5 . . ?
C29 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C47 C17 H17A 109.5 . . ?
C47 C17 H17B 109.5 . . ?
C47 C17 H17C 109.5 . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C49 C19 H19A 109.5 . . ?
C49 C19 H19B 109.5 . . ?
C49 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C67 C20 H20A 109.5 . . ?
C67 C20 H20B 109.5 . . ?
C67 C20 H20C 109.5 . . ?
O8 C21 H21A 109.5 . . ?
O8 C21 H21B 109.5 . . ?
O8 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O8B C21B H21D 109.5 . . ?
O8B C21B H21E 109.5 . . ?
O8B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C69 C22 H22A 109.5 . . ?
C69 C22 H22B 109.5 . . ?
C69 C22 H22C 109.5 . . ?
N2 C25 H25A 109.3 . . ?
N2 C25 H25B 109.3 . . ?
N2 C25 C26 111.78(19) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
N4 C26 C25 115.2(2) . . ?
N4 C26 C27 122.0(2) . . ?
C27 C26 C25 122.7(2) . . ?
C26 C27 C14 121.7(2) . . ?
C28 C27 C14 120.9(2) . . ?
C28 C27 C26 117.4(2) . . ?
O6 C28 C27 120.2(2) . . ?
O6 C28 C29 118.1(2) . . ?
C27 C28 C29 121.6(2) . . ?
C28 C29 C16 122.6(2) . . ?
C30 C29 C16 121.2(2) . . ?
C30 C29 C28 116.2(2) . . ?
N4 C30 C29 123.9(2) . . ?
N4 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
N41 C41 C1 111.51(17) . . ?
N41 C41 H41A 109.3 . . ?
N41 C41 H41B 109.3 . . ?
C1 C41 H41A 109.3 . . ?
C1 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
N41 C42 H42A 109.6 . . ?
N41 C42 H42B 109.6 . . ?
N41 C42 C43 110.37(18) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
N42 C43 C42 109.57(17) . . ?
N42 C43 H43A 109.8 . . ?
N42 C43 H43B 109.8 . . ?
C42 C43 H43A 109.8 . . ?
C42 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
N41 C44 H44A 109.5 . . ?
N41 C44 H44B 109.5 . . ?
N41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N42 C45 H45A 109.7 . . ?
N42 C45 H45B 109.7 . . ?
N42 C45 C46 109.73(16) . . ?
H45A C45 H45B 108.2 . . ?
C46 C45 H45A 109.7 . . ?
C46 C45 H45B 109.7 . . ?
N43 C46 C45 116.41(17) . . ?
N43 C46 C47 122.87(18) . . ?
C47 C46 C45 120.71(18) . . ?
C46 C47 C17 120.37(18) . . ?
C46 C47 C48 116.54(18) . . ?
C48 C47 C17 123.09(18) . . ?
O7 C48 C47 119.15(18) . . ?
O7 C48 C49 119.19(18) . . ?
C47 C48 C49 121.62(18) . . ?
C48 C49 C19 121.84(19) . . ?
C50 C49 C19 121.3(2) . . ?
C50 C49 C48 116.73(18) . . ?
N43 C50 C49 123.36(19) . . ?
N43 C50 H50 118.3 . . ?
C49 C50 H50 118.3 . . ?
N42 C65 H65A 109.5 . . ?
N42 C65 H65B 109.5 . . ?
N42 C65 C66 110.87(18) . . ?
H65A C65 H65B 108.1 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
N44 C66 C65 115.45(19) . . ?
N44 C66 C67 122.7(2) . . ?
C67 C66 C65 121.79(19) . . ?
C66 C67 C20 121.2(2) . . ?
C68 C67 C20 122.0(2) . . ?
C68 C67 C66 116.8(2) . . ?
O8B C68 C67 123.1(8) . . ?
O8B C68 C69 115.0(8) . . ?
C67 C68 O8 118.4(7) . . ?
C67 C68 C69 121.5(2) . . ?
C69 C68 O8 119.8(7) . . ?
C68 C69 C22 121.7(2) . . ?
C70 C69 C22 121.4(2) . . ?
C70 C69 C68 117.0(2) . . ?
N44 C70 C69 123.2(2) . . ?
N44 C70 H70 118.4 . . ?
C69 C70 H70 118.4 . . ?
O31 Cl3 O33B 84.8(8) . . ?
O31 Cl3 O34 104.71(15) . . ?
O32 Cl3 O31 111.58(12) . . ?
O32 Cl3 O33B 86.5(6) . . ?
O32 Cl3 O34 105.24(15) . . ?
O33 Cl3 O31 115.19(16) . . ?
O33 Cl3 O32 113.46(15) . . ?
O33 Cl3 O34 105.53(19) . . ?
O34B Cl3 O31 117.2(9) . . ?
O34B Cl3 O32 128.7(9) . . ?
O34B Cl3 O33B 112.3(14) . . ?
O41 Cl4 O42 102.8(3) . . ?
O41 Cl4 O44B 100.6(3) . . ?
O42B Cl4 O41 113.1(3) . . ?
O42B Cl4 O43B 114.4(8) . . ?
O42B Cl4 O44B 110.1(4) . . ?
O43 Cl4 O41 108.5(9) . . ?
O43 Cl4 O42 103.0(9) . . ?
O43B Cl4 O41 115.0(9) . . ?
O43B Cl4 O44B 101.8(9) . . ?
O44 Cl4 O41 119.9(3) . . ?
O44 Cl4 O42 104.5(4) . . ?
O44 Cl4 O43 115.7(11) . . ?
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
Br1 Co1 2.4186(4) . ?
Br2 Co2 2.4486(3) . ?
Co1 N1 2.1381(18) . ?
Co1 N2 2.177(2) . ?
Co1 N3 2.068(2) . ?
Co1 N4 2.069(2) . ?
Co2 N41 2.1265(19) . ?
Co2 N42 2.1688(17) . ?
Co2 N43 2.0580(17) . ?
Co2 N44 2.0488(19) . ?
O5 C8 1.377(3) . ?
O5 C12 1.441(6) . ?
O5 C12B 1.558(6) . ?
O6 C15 1.433(3) . ?
O6 C28 1.379(3) . ?
O7 C18 1.436(3) . ?
O7 C48 1.374(2) . ?
O8 C21 1.388(15) . ?
O8 C68 1.419(15) . ?
O8B C21B 1.459(18) . ?
O8B C68 1.337(17) . ?
N1 C1 1.487(3) . ?
N1 C2 1.484(3) . ?
N1 C4 1.485(3) . ?
N2 C3 1.480(3) . ?
N2 C5 1.473(4) . ?
N2 C25 1.481(3) . ?
N3 C6 1.346(3) . ?
N3 C10 1.341(3) . ?
N4 C26 1.346(3) . ?
N4 C30 1.343(3) . ?
N41 C41 1.492(3) . ?
N41 C42 1.492(3) . ?
N41 C44 1.490(3) . ?
N42 C43 1.476(3) . ?
N42 C45 1.480(3) . ?
N42 C65 1.472(3) . ?
N43 C46 1.344(3) . ?
N43 C50 1.345(2) . ?
N44 C66 1.345(3) . ?
N44 C70 1.347(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C41 1.529(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.518(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.500(4) . ?
C6 C7 1.391(4) . ?
C7 C8 1.389(5) . ?
C7 C11 1.514(4) . ?
C8 C9 1.395(4) . ?
C9 C10 1.389(3) . ?
C9 C13 1.498(4) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C27 1.508(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C29 1.502(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C47 1.494(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C49 1.500(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C67 1.503(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C69 1.499(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.504(4) . ?
C26 C27 1.395(4) . ?
C27 C28 1.387(4) . ?
C28 C29 1.400(3) . ?
C29 C30 1.377(3) . ?
C30 H30 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.518(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.509(3) . ?
C46 C47 1.393(3) . ?
C47 C48 1.395(3) . ?
C48 C49 1.396(3) . ?
C49 C50 1.378(3) . ?
C50 H50 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.510(3) . ?
C66 C67 1.393(3) . ?
C67 C68 1.390(3) . ?
C68 C69 1.396(3) . ?
C69 C70 1.376(3) . ?
C70 H70 0.9500 . ?
Cl3 O31 1.435(2) . ?
Cl3 O32 1.4217(18) . ?
Cl3 O33 1.408(2) . ?
Cl3 O33B 1.536(12) . ?
Cl3 O34 1.474(2) . ?
Cl3 O34B 1.360(13) . ?
Cl4 O41 1.417(2) . ?
Cl4 O42 1.517(6) . ?
Cl4 O42B 1.353(4) . ?
Cl4 O43 1.413(10) . ?
Cl4 O43B 1.414(10) . ?
Cl4 O44 1.405(4) . ?
Cl4 O44B 1.496(5) . ?
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 C41 -179.60(14) . . . . ?
Co1 N1 C2 C3 36.4(3) . . . . ?
Co1 N2 C3 C2 43.1(3) . . . . ?
Co1 N2 C5 C6 34.2(2) . . . . ?
Co1 N2 C25 C26 32.0(3) . . . . ?
Co1 N3 C6 C5 7.0(3) . . . . ?
Co1 N3 C6 C7 -177.3(2) . . . . ?
Co1 N3 C10 C9 176.80(18) . . . . ?
Co1 N4 C26 C25 0.3(3) . . . . ?
Co1 N4 C26 C27 177.16(17) . . . . ?
Co1 N4 C30 C29 -175.70(17) . . . . ?
Co2 N41 C41 C1 -49.3(2) . . . . ?
Co2 N41 C42 C43 -31.75(19) . . . . ?
Co2 N42 C43 C42 -43.82(19) . . . . ?
Co2 N42 C45 C46 -34.6(2) . . . . ?
Co2 N42 C65 C66 -33.49(19) . . . . ?
Co2 N43 C46 C45 9.5(2) . . . . ?
Co2 N43 C46 C47 -169.95(16) . . . . ?
Co2 N43 C50 C49 172.17(16) . . . . ?
Co2 N44 C66 C65 4.1(2) . . . . ?
Co2 N44 C66 C67 -173.14(16) . . . . ?
Co2 N44 C70 C69 174.56(18) . . . . ?
O5 C8 C9 C10 -178.2(2) . . . . ?
O5 C8 C9 C13 -0.1(4) . . . . ?
O6 C28 C29 C16 0.1(3) . . . . ?
O6 C28 C29 C30 178.4(2) . . . . ?
O7 C48 C49 C19 0.6(3) . . . . ?
O7 C48 C49 C50 -175.43(18) . . . . ?
O8 C68 C69 C22 8.5(8) . . . . ?
O8 C68 C69 C70 -171.3(7) . . . . ?
O8B C68 C69 C22 -5.1(8) . . . . ?
O8B C68 C69 C70 175.1(8) . . . . ?
N1 C1 C41 N41 -175.77(17) . . . . ?
N1 C2 C3 N2 -55.0(3) . . . . ?
N2 C5 C6 N3 -28.2(3) . . . . ?
N2 C5 C6 C7 156.1(2) . . . . ?
N2 C25 C26 N4 -22.7(3) . . . . ?
N2 C25 C26 C27 160.4(2) . . . . ?
N3 C6 C7 C8 0.1(4) . . . . ?
N3 C6 C7 C11 179.4(3) . . . . ?
N4 C26 C27 C14 -179.8(2) . . . . ?
N4 C26 C27 C28 -0.7(3) . . . . ?
N41 C42 C43 N42 51.4(2) . . . . ?
N42 C45 C46 N43 18.2(3) . . . . ?
N42 C45 C46 C47 -162.35(19) . . . . ?
N42 C65 C66 N44 21.0(3) . . . . ?
N42 C65 C66 C67 -161.74(19) . . . . ?
N43 C46 C47 C17 176.17(19) . . . . ?
N43 C46 C47 C48 -3.2(3) . . . . ?
N44 C66 C67 C20 178.5(2) . . . . ?
N44 C66 C67 C68 -1.7(3) . . . . ?
C1 N1 C2 C3 156.2(2) . . . . ?
C2 N1 C1 C41 61.3(2) . . . . ?
C3 N2 C5 C6 151.3(2) . . . . ?
C3 N2 C25 C26 -83.7(2) . . . . ?
C4 N1 C1 C41 -62.2(2) . . . . ?
C4 N1 C2 C3 -80.5(3) . . . . ?
C5 N2 C3 C2 -75.7(3) . . . . ?
C5 N2 C25 C26 150.8(2) . . . . ?
C5 C6 C7 C8 175.5(2) . . . . ?
C5 C6 C7 C11 -5.2(4) . . . . ?
C6 N3 C10 C9 -0.3(3) . . . . ?
C6 C7 C8 O5 177.9(2) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C7 C8 C9 C13 177.7(3) . . . . ?
C8 C9 C10 N3 0.5(4) . . . . ?
C10 N3 C6 C5 -175.8(2) . . . . ?
C10 N3 C6 C7 -0.1(4) . . . . ?
C11 C7 C8 O5 -1.3(4) . . . . ?
C11 C7 C8 C9 -179.1(3) . . . . ?
C12 O5 C8 C7 67.5(4) . . . . ?
C12 O5 C8 C9 -114.7(4) . . . . ?
C12B O5 C8 C7 104.4(4) . . . . ?
C12B O5 C8 C9 -77.8(4) . . . . ?
C13 C9 C10 N3 -177.6(2) . . . . ?
C14 C27 C28 O6 1.9(4) . . . . ?
C14 C27 C28 C29 179.0(2) . . . . ?
C15 O6 C28 C27 -87.3(3) . . . . ?
C15 O6 C28 C29 95.5(3) . . . . ?
C16 C29 C30 N4 176.6(2) . . . . ?
C17 C47 C48 O7 -1.4(3) . . . . ?
C17 C47 C48 C49 -179.13(19) . . . . ?
C18 O7 C48 C47 85.3(2) . . . . ?
C18 O7 C48 C49 -96.9(2) . . . . ?
C19 C49 C50 N43 -178.2(2) . . . . ?
C20 C67 C68 O8 -7.2(8) . . . . ?
C20 C67 C68 O8B 6.9(8) . . . . ?
C20 C67 C68 C69 179.3(2) . . . . ?
C21 O8 C68 C67 -67.0(15) . . . . ?
C21 O8 C68 C69 106.6(12) . . . . ?
C21B O8B C68 C67 72.0(14) . . . . ?
C21B O8B C68 C69 -100.9(14) . . . . ?
C22 C69 C70 N44 178.6(2) . . . . ?
C25 N2 C3 C2 160.1(2) . . . . ?
C25 N2 C5 C6 -84.0(2) . . . . ?
C25 C26 C27 C14 -3.2(4) . . . . ?
C25 C26 C27 C28 175.9(2) . . . . ?
C26 N4 C30 C29 1.0(3) . . . . ?
C26 C27 C28 O6 -177.2(2) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C27 C28 C29 C16 -177.1(2) . . . . ?
C27 C28 C29 C30 1.2(3) . . . . ?
C28 C29 C30 N4 -1.7(3) . . . . ?
C30 N4 C26 C25 -176.6(2) . . . . ?
C30 N4 C26 C27 0.3(3) . . . . ?
C41 N41 C42 C43 -159.76(16) . . . . ?
C42 N41 C41 C1 76.0(2) . . . . ?
C43 N42 C45 C46 -152.23(18) . . . . ?
C43 N42 C65 C66 83.6(2) . . . . ?
C44 N41 C41 C1 -165.32(18) . . . . ?
C44 N41 C42 C43 82.5(2) . . . . ?
C45 N42 C43 C42 74.3(2) . . . . ?
C45 N42 C65 C66 -151.01(17) . . . . ?
C45 C46 C47 C17 -3.3(3) . . . . ?
C45 C46 C47 C48 177.32(19) . . . . ?
C46 N43 C50 C49 -0.6(3) . . . . ?
C46 C47 C48 O7 177.96(17) . . . . ?
C46 C47 C48 C49 0.3(3) . . . . ?
C47 C48 C49 C19 178.30(19) . . . . ?
C47 C48 C49 C50 2.3(3) . . . . ?
C48 C49 C50 N43 -2.2(3) . . . . ?
C50 N43 C46 C45 -177.08(19) . . . . ?
C50 N43 C46 C47 3.5(3) . . . . ?
C65 N42 C43 C42 -161.31(17) . . . . ?
C65 N42 C45 C46 82.9(2) . . . . ?
C65 C66 C67 C20 1.4(3) . . . . ?
C65 C66 C67 C68 -178.8(2) . . . . ?
C66 N44 C70 C69 -0.4(3) . . . . ?
C66 C67 C68 O8 173.0(7) . . . . ?
C66 C67 C68 O8B -173.0(8) . . . . ?
C66 C67 C68 C69 -0.5(3) . . . . ?
C67 C68 C69 C22 -178.1(2) . . . . ?
C67 C68 C69 C70 2.1(4) . . . . ?
C68 C69 C70 N44 -1.6(4) . . . . ?
C70 N44 C66 C65 179.42(19) . . . . ?
C70 N44 C66 C67 2.2(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.378 0.750 67.2 16.4 '1 MeOH'
2 0.000 0.622 0.250 67.2 16.4 '1 MeOH'
3 0.250 -0.086 0.250 430.9 91.4 '5 MeOH'
4 0.250 -0.643 0.750 430.9 87.8 '5 MeOH'
5 0.500 0.122 0.250 67.2 16.4 '1 MeOH'
6 0.500 0.878 0.750 67.2 16.4 '1 MeOH'
7 0.750 -0.143 0.750 430.9 87.8 '5 MeOH'
8 0.750 -0.586 0.250 430.9 91.4 '5 MeOH'
