#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:06:54 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293028 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716085.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_7716085
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 Cl2 Co2 N8 O4, 2(Cl O4), 3[CH4O]'
_chemical_formula_sum            'C47 H78 Cl4 Co2 N8 O15'
_chemical_formula_weight         1254.83
_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                 105.2390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.6570(13)
_cell_length_b                   14.4542(9)
_cell_length_c                   24.3699(13)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.198
_cell_measurement_theta_min      2.289
_cell_volume                     11778.6(11)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS, 2016)'
_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  0.0527
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63771
_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         26.022
_diffrn_reflns_theta_min         1.682
_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    0.813
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0556 before and 0.0505 after correction.
The Ratio of minimum to maximum transmission is 0.9306.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       column
_exptl_crystal_F_000             5264
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11596
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0418P)²+14.2748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8513
_reflns_number_total             11596
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00877d2.cif
_cod_data_source_block           g2746
_cod_depositor_comments
'Adding full bibliography for 7716081--7716089.cif.'
_cod_database_code               7716085
_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   0.891
_shelx_estimated_absorpt_t_min   0.823
_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 O33B \\sim O33 \\sim O34B \\sim O34: within 2.5A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2.5A
O42 \\sim O42B \\sim O44B \\sim O44 \\sim O43 \\sim O43B: within 2.5A with
sigma of 0.01 and sigma for terminal atoms of 0.02 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: O8B(0.5) O8(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 532 electrons were 
found in a volume of 2020Å³ 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
Co1 Co 0.66293(2) 0.47769(2) 0.53816(2) 0.02542(9) Uani 1 1 d . . . . .
Co2 Co 0.60629(2) 0.79474(2) 0.63691(2) 0.02313(9) Uani 1 1 d . . . . .
Cl1 Cl 0.70172(2) 0.60600(4) 0.56268(3) 0.02860(14) Uani 1 1 d . . . . .
Cl2 Cl 0.65753(2) 0.74875(5) 0.71315(3) 0.03251(16) Uani 1 1 d . . . . .
O8B O 0.5503(4) 1.1701(12) 0.7151(7) 0.028(2) Uani 0.5 1 d . . P A -2
O5 O 0.59184(6) 0.52538(17) 0.27835(8) 0.0529(6) Uani 1 1 d . . . . .
O6 O 0.79059(6) 0.16878(14) 0.59599(9) 0.0421(5) Uani 1 1 d . . . . .
O7 O 0.69228(5) 0.82653(12) 0.44679(7) 0.0275(4) Uani 1 1 d . . . . .
O8 O 0.5595(4) 1.1734(13) 0.7074(7) 0.030(2) Uani 0.5 1 d . . P A 1
N1 N 0.62913(6) 0.48363(15) 0.59978(9) 0.0269(5) Uani 1 1 d . . . . .
N2 N 0.62779(6) 0.35306(16) 0.51253(10) 0.0330(5) Uani 1 1 d . . . . .
N3 N 0.63928(6) 0.49904(16) 0.45184(9) 0.0294(5) Uani 1 1 d . . . . .
N4 N 0.70559(6) 0.37533(15) 0.56169(9) 0.0276(5) Uani 1 1 d . . . . .
N41 N 0.56730(6) 0.68267(15) 0.63746(9) 0.0258(5) Uani 1 1 d . . . . .
N42 N 0.55830(6) 0.83401(15) 0.56350(8) 0.0234(4) Uani 1 1 d . . . . .
N43 N 0.63632(6) 0.81983(14) 0.57629(8) 0.0238(5) Uani 1 1 d . . . . .
N44 N 0.58611(6) 0.91434(15) 0.66469(8) 0.0246(5) Uani 1 1 d . . . . .
C1 C 0.61185(7) 0.57773(18) 0.59986(11) 0.0265(6) Uani 1 1 d . . . . .
H1A H 0.594838 0.591436 0.561260 0.032 Uiso 1 1 calc R U . . .
H1B H 0.633915 0.623393 0.608531 0.032 Uiso 1 1 calc R U . . .
C2 C 0.59678(8) 0.4134(2) 0.58471(13) 0.0382(7) Uani 1 1 d . . . . .
H2A H 0.573610 0.439386 0.555973 0.046 Uiso 1 1 calc R U . . .
H2B H 0.587881 0.397221 0.618915 0.046 Uiso 1 1 calc R U . . .
C3 C 0.61152(9) 0.3274(2) 0.56120(13) 0.0401(7) Uani 1 1 d . . . . .
H3A H 0.632642 0.297346 0.591273 0.048 Uiso 1 1 calc R U . . .
H3B H 0.589210 0.283052 0.548392 0.048 Uiso 1 1 calc R U . . .
C4 C 0.65728(8) 0.46286(19) 0.65571(11) 0.0316(6) Uani 1 1 d . . . . .
H4A H 0.677676 0.511423 0.665320 0.047 Uiso 1 1 calc R U . . .
H4B H 0.670191 0.403057 0.653816 0.047 Uiso 1 1 calc R U . . .
H4C H 0.642560 0.460361 0.684957 0.047 Uiso 1 1 calc R U . . .
C5 C 0.59598(8) 0.3728(2) 0.46035(13) 0.0418(8) Uani 1 1 d . . . . .
H5A H 0.572276 0.398205 0.470627 0.050 Uiso 1 1 calc R U . . .
H5B H 0.587922 0.314770 0.438823 0.050 Uiso 1 1 calc R U . . .
C6 C 0.61053(7) 0.4413(2) 0.42377(12) 0.0357(7) Uani 1 1 d . . . . .
C7 C 0.59311(8) 0.4480(3) 0.36529(13) 0.0444(8) Uani 1 1 d . . . . .
C8 C 0.60708(8) 0.5173(2) 0.33658(12) 0.0440(8) Uani 1 1 d . . . . .
C9 C 0.63709(8) 0.5777(2) 0.36419(12) 0.0369(7) Uani 1 1 d . . . . .
C10 C 0.65198(7) 0.56535(19) 0.42240(11) 0.0306(6) Uani 1 1 d . . . . .
H10 H 0.672298 0.606184 0.442470 0.037 Uiso 1 1 calc R U . . .
C11 C 0.56083(9) 0.3810(3) 0.33606(14) 0.0722(13) Uani 1 1 d . . . . .
H11A H 0.570353 0.317453 0.344804 0.108 Uiso 1 1 calc R U . . .
H11B H 0.554271 0.390851 0.294858 0.108 Uiso 1 1 calc R U . . .
H11C H 0.536900 0.391093 0.349554 0.108 Uiso 1 1 calc R U . . .
C12 C 0.5496(2) 0.5552(5) 0.2664(3) 0.0394(16) Uani 0.5 1 d . . P B 1
H12A H 0.548356 0.617552 0.281572 0.059 Uiso 0.5 1 calc R U P B 1
H12B H 0.534837 0.512181 0.284418 0.059 Uiso 0.5 1 calc R U P B 1
H12C H 0.537672 0.555554 0.225183 0.059 Uiso 0.5 1 calc R U P B 1
C12B C 0.56171(19) 0.6005(5) 0.2581(3) 0.0353(14) Uani 0.5 1 d . . P B 2
H12D H 0.574717 0.660915 0.266854 0.053 Uiso 0.5 1 calc R U P B 2
H12E H 0.540267 0.594898 0.277316 0.053 Uiso 0.5 1 calc R U P B 2
H12F H 0.550417 0.594901 0.216935 0.053 Uiso 0.5 1 calc R U P B 2
C13 C 0.65343(10) 0.6506(2) 0.33294(12) 0.0487(8) Uani 1 1 d . . . . .
H13A H 0.667131 0.621085 0.307106 0.073 Uiso 1 1 calc R U . . .
H13B H 0.672414 0.689350 0.360271 0.073 Uiso 1 1 calc R U . . .
H13C H 0.631463 0.688970 0.310978 0.073 Uiso 1 1 calc R U . . .
C14 C 0.71298(9) 0.1223(2) 0.52701(13) 0.0429(8) Uani 1 1 d . . . . .
H14A H 0.695676 0.127931 0.488265 0.064 Uiso 1 1 calc R U . . .
H14B H 0.698881 0.088072 0.550570 0.064 Uiso 1 1 calc R U . . .
H14C H 0.737453 0.089045 0.526117 0.064 Uiso 1 1 calc R U . . .
C15 C 0.79208(10) 0.1143(2) 0.64596(14) 0.0488(8) Uani 1 1 d . . . . .
H15A H 0.797156 0.154779 0.679336 0.073 Uiso 1 1 calc R U . . .
H15B H 0.813602 0.068510 0.651061 0.073 Uiso 1 1 calc R U . . .
H15C H 0.766482 0.082353 0.641494 0.073 Uiso 1 1 calc R U . . .
C16 C 0.81380(8) 0.3482(2) 0.64331(12) 0.0369(7) Uani 1 1 d . . . . .
H16A H 0.814193 0.411808 0.657412 0.055 Uiso 1 1 calc R U . . .
H16B H 0.832641 0.342595 0.619739 0.055 Uiso 1 1 calc R U . . .
H16C H 0.821567 0.305547 0.675588 0.055 Uiso 1 1 calc R U . . .
C17 C 0.60683(7) 0.80476(18) 0.41684(10) 0.0253(5) Uani 1 1 d . . . . .
H17A H 0.589387 0.858772 0.406072 0.038 Uiso 1 1 calc R U . . .
H17B H 0.590451 0.748863 0.414256 0.038 Uiso 1 1 calc R U . . .
H17C H 0.624173 0.799168 0.391069 0.038 Uiso 1 1 calc R U . . .
C18 C 0.69325(8) 0.91560(19) 0.42092(11) 0.0314(6) Uani 1 1 d . . . . .
H18A H 0.711204 0.956805 0.447947 0.047 Uiso 1 1 calc R U . . .
H18B H 0.666261 0.942010 0.410352 0.047 Uiso 1 1 calc R U . . .
H18C H 0.702948 0.908677 0.386816 0.047 Uiso 1 1 calc R U . . .
C19 C 0.74079(7) 0.84903(19) 0.56051(12) 0.0308(6) Uani 1 1 d . . . . .
H19A H 0.747837 0.895873 0.535721 0.046 Uiso 1 1 calc R U . . .
H19B H 0.753145 0.789865 0.555198 0.046 Uiso 1 1 calc R U . . .
H19C H 0.750529 0.868578 0.600262 0.046 Uiso 1 1 calc R U . . .
C20 C 0.52658(8) 1.1202(2) 0.59301(12) 0.0344(6) Uani 1 1 d . . . . .
H20A H 0.501147 1.089527 0.575181 0.052 Uiso 1 1 calc R U . . .
H20B H 0.540899 1.133002 0.564112 0.052 Uiso 1 1 calc R U . . .
H20C H 0.521366 1.178409 0.610371 0.052 Uiso 1 1 calc R U . . .
C21 C 0.5780(2) 1.2438(4) 0.6856(3) 0.0448(15) Uani 0.5 1 d . . P A 1
H21A H 0.606379 1.245989 0.706052 0.067 Uiso 0.5 1 calc R U P A 1
H21B H 0.565341 1.302943 0.690031 0.067 Uiso 0.5 1 calc R U P A 1
H21C H 0.575355 1.232294 0.645116 0.067 Uiso 0.5 1 calc R U P A 1
C21B C 0.51099(17) 1.1759(4) 0.7215(3) 0.0461(16) Uani 0.5 1 d . . P A -2
H21D H 0.491897 1.156725 0.686036 0.069 Uiso 0.5 1 calc R U P A -2
H21E H 0.505376 1.239820 0.730334 0.069 Uiso 0.5 1 calc R U P A -2
H21F H 0.508455 1.135165 0.752497 0.069 Uiso 0.5 1 calc R U P A -2
C22 C 0.60077(10) 1.0565(2) 0.79781(12) 0.0485(8) Uani 1 1 d . . . . .
H22A H 0.613757 1.004143 0.821020 0.073 Uiso 1 1 calc R U . . .
H22B H 0.577628 1.076550 0.810755 0.073 Uiso 1 1 calc R U . . .
H22C H 0.619804 1.107701 0.801581 0.073 Uiso 1 1 calc R U . . .
C25 C 0.65476(8) 0.2799(2) 0.50152(12) 0.0347(7) Uani 1 1 d . . . . .
H25A H 0.656091 0.283775 0.461501 0.042 Uiso 1 1 calc R U . . .
H25B H 0.643887 0.218403 0.507330 0.042 Uiso 1 1 calc R U . . .
C26 C 0.69628(8) 0.29017(19) 0.54066(11) 0.0294(6) Uani 1 1 d . . . . .
C27 C 0.72363(8) 0.2172(2) 0.55173(12) 0.0333(6) Uani 1 1 d . . . . .
C28 C 0.76174(8) 0.23686(19) 0.58613(11) 0.0318(6) Uani 1 1 d . . . . .
C29 C 0.77210(8) 0.32465(19) 0.60811(11) 0.0299(6) Uani 1 1 d . . . . .
C30 C 0.74265(7) 0.39105(18) 0.59496(11) 0.0268(6) Uani 1 1 d . . . . .
H30 H 0.748832 0.451366 0.610225 0.032 Uiso 1 1 calc R U . . .
C41 C 0.58684(7) 0.58998(18) 0.64263(11) 0.0273(6) Uani 1 1 d . . . . .
H41A H 0.566041 0.541287 0.636226 0.033 Uiso 1 1 calc R U . . .
H41B H 0.604276 0.582382 0.681665 0.033 Uiso 1 1 calc R U . . .
C42 C 0.53232(7) 0.68595(19) 0.58632(11) 0.0291(6) Uani 1 1 d . . . . .
H42A H 0.509055 0.655376 0.595009 0.035 Uiso 1 1 calc R U . . .
H42B H 0.538796 0.652100 0.554564 0.035 Uiso 1 1 calc R U . . .
C43 C 0.52188(7) 0.7852(2) 0.56886(11) 0.0303(6) Uani 1 1 d . . . . .
H43A H 0.501224 0.786826 0.532056 0.036 Uiso 1 1 calc R U . . .
H43B H 0.510989 0.816399 0.597737 0.036 Uiso 1 1 calc R U . . .
C44 C 0.55305(8) 0.6970(2) 0.68930(11) 0.0309(6) Uani 1 1 d . . . . .
H44A H 0.537925 0.755005 0.685726 0.046 Uiso 1 1 calc R U . . .
H44B H 0.576062 0.700201 0.722729 0.046 Uiso 1 1 calc R U . . .
H44C H 0.535767 0.645373 0.693601 0.046 Uiso 1 1 calc R U . . .
C45 C 0.57019(7) 0.80601(19) 0.51204(10) 0.0247(5) Uani 1 1 d . . . . .
H45A H 0.556493 0.845684 0.479659 0.030 Uiso 1 1 calc R U . . .
H45B H 0.562014 0.741135 0.502359 0.030 Uiso 1 1 calc R U . . .
C46 C 0.61477(7) 0.81481(16) 0.52194(10) 0.0204(5) Uani 1 1 d . . . . .
C47 C 0.63209(7) 0.81624(15) 0.47675(10) 0.0195(5) Uani 1 1 d . . . . .
C48 C 0.67339(7) 0.82800(16) 0.48984(10) 0.0207(5) Uani 1 1 d . . . . .
C49 C 0.69617(7) 0.83796(16) 0.54571(10) 0.0217(5) Uani 1 1 d . . . . .
C50 C 0.67613(7) 0.83154(17) 0.58760(10) 0.0247(5) Uani 1 1 d . . . . .
H50 H 0.691166 0.835575 0.626209 0.030 Uiso 1 1 calc R U . . .
C65 C 0.55338(7) 0.93499(18) 0.56508(10) 0.0280(6) Uani 1 1 d . . . . .
H65A H 0.525378 0.951386 0.545687 0.034 Uiso 1 1 calc R U . . .
H65B H 0.570963 0.965052 0.544260 0.034 Uiso 1 1 calc R U . . .
C66 C 0.56350(7) 0.97069(18) 0.62518(10) 0.0239(5) Uani 1 1 d . . . . .
C67 C 0.55166(7) 1.05803(18) 0.63814(11) 0.0264(6) Uani 1 1 d . . . . .
C68 C 0.56437(8) 1.08547(19) 0.69461(12) 0.0329(6) Uani 1 1 d . . . . .
C69 C 0.58718(8) 1.02729(19) 0.73664(11) 0.0325(6) Uani 1 1 d . . . . .
C70 C 0.59707(7) 0.94239(19) 0.71894(11) 0.0285(6) Uani 1 1 d . . . . .
H70 H 0.612495 0.901429 0.746651 0.034 Uiso 1 1 calc R U . . .
Cl3 Cl 0.51763(2) 0.60198(5) 0.41891(3) 0.03200(16) Uani 1 1 d D . . . .
O31 O 0.49181(5) 0.65074(16) 0.44658(9) 0.0457(5) Uani 1 1 d D U . . .
O32 O 0.55610(6) 0.58901(16) 0.45674(9) 0.0493(6) Uani 1 1 d D . . . .
O33 O 0.50068(9) 0.5198(2) 0.3911(2) 0.0711(14) Uani 0.857(8) 1 d D U P C 1
O33B O 0.5044(5) 0.5109(9) 0.4318(12) 0.057(5) Uani 0.143(8) 1 d D U P C 2
O34 O 0.52356(11) 0.6642(3) 0.37463(14) 0.0538(10) Uani 0.857(8) 1 d D U P C 1
O34B O 0.5114(7) 0.6177(19) 0.3616(6) 0.067(5) Uani 0.143(8) 1 d D U P C 2
Cl4 Cl 0.58198(2) 0.08303(4) 0.44025(3) 0.03244(16) Uani 1 1 d D . . . .
O41 O 0.55039(7) 0.01869(16) 0.41825(11) 0.0624(7) Uani 1 1 d D . . . .
O42 O 0.61635(13) 0.0301(3) 0.4699(4) 0.087(2) Uani 0.630(9) 1 d D U P D 1
O42B O 0.61636(19) 0.0537(6) 0.4307(5) 0.055(3) Uani 0.370(9) 1 d D U P D 2
O43 O 0.57067(16) 0.1398(4) 0.4795(3) 0.0495(15) Uani 0.630(9) 1 d D U P D 1
O43B O 0.5847(4) 0.1122(9) 0.4955(4) 0.077(3) Uani 0.370(9) 1 d D U P D 2
O44 O 0.5933(2) 0.1381(4) 0.39832(18) 0.0708(19) Uani 0.630(9) 1 d D U P D 1
O44B O 0.5690(3) 0.1653(5) 0.4054(4) 0.072(3) Uani 0.370(9) 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
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
0.00 1.00 0.00 0.0700
-1.00 0.00 0.00 0.0680
1.00 0.00 0.00 0.0660
0.00 0.00 -1.00 0.1020
0.00 0.00 1.00 0.1320
-1.00 0.00 1.00 0.1090
0.00 1.00 1.00 0.0640
1.00 -1.00 0.00 0.0700
-1.00 1.00 0.00 0.0720
1.00 1.00 -1.00 0.0670
0.00 1.00 -1.00 0.0700
4.00 -1.00 -1.00 0.0840
4.00 0.00 -1.00 0.0670
3.00 3.00 -1.00 0.0630
-1.00 1.00 1.00 0.0670
-6.00 -1.00 2.00 0.0920
6.00 1.00 -2.00 0.0470
1.00 1.00 2.00 0.0820
3.00 -1.00 -5.00 0.1070
5.00 3.00 4.00 0.0690
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 Cl1 100.25(6) . . ?
N1 Co1 N2 82.28(8) . . ?
N2 Co1 Cl1 177.36(6) . . ?
N3 Co1 Cl1 101.19(7) . . ?
N3 Co1 N1 124.38(8) . . ?
N3 Co1 N2 77.82(9) . . ?
N4 Co1 Cl1 100.41(6) . . ?
N4 Co1 N1 108.59(8) . . ?
N4 Co1 N2 77.99(8) . . ?
N4 Co1 N3 116.91(8) . . ?
N41 Co2 Cl2 97.61(6) . . ?
N41 Co2 N42 81.55(8) . . ?
N42 Co2 Cl2 178.09(6) . . ?
N43 Co2 Cl2 101.67(6) . . ?
N43 Co2 N41 125.93(8) . . ?
N43 Co2 N42 77.54(7) . . ?
N44 Co2 Cl2 103.59(6) . . ?
N44 Co2 N41 111.80(8) . . ?
N44 Co2 N42 78.32(8) . . ?
N44 Co2 N43 111.80(8) . . ?
C21B O8B C68 120.6(11) . . ?
C8 O5 C12 108.6(3) . . ?
C8 O5 C12B 116.4(3) . . ?
C28 O6 C15 113.7(2) . . ?
C48 O7 C18 113.05(18) . . ?
C68 O8 C21 120.8(8) . . ?
C1 N1 Co1 109.47(15) . . ?
C2 N1 Co1 108.46(15) . . ?
C2 N1 C1 110.3(2) . . ?
C4 N1 Co1 106.75(15) . . ?
C4 N1 C1 110.61(19) . . ?
C4 N1 C2 111.1(2) . . ?
C3 N2 Co1 106.17(15) . . ?
C5 N2 Co1 108.83(18) . . ?
C5 N2 C3 112.4(2) . . ?
C5 N2 C25 110.2(2) . . ?
C25 N2 Co1 108.13(14) . . ?
C25 N2 C3 110.9(2) . . ?
C6 N3 Co1 117.9(2) . . ?
C10 N3 Co1 123.57(17) . . ?
C10 N3 C6 118.5(2) . . ?
C26 N4 Co1 118.00(17) . . ?
C26 N4 C30 118.8(2) . . ?
C30 N4 Co1 123.16(17) . . ?
C41 N41 Co2 114.37(15) . . ?
C41 N41 C42 110.5(2) . . ?
C42 N41 Co2 110.53(15) . . ?
C44 N41 Co2 104.72(16) . . ?
C44 N41 C41 107.37(19) . . ?
C44 N41 C42 109.05(19) . . ?
C43 N42 Co2 106.77(14) . . ?
C45 N42 Co2 107.67(14) . . ?
C45 N42 C43 112.28(19) . . ?
C65 N42 Co2 107.85(15) . . ?
C65 N42 C43 111.3(2) . . ?
C65 N42 C45 110.76(19) . . ?
C46 N43 Co2 116.47(15) . . ?
C46 N43 C50 119.0(2) . . ?
C50 N43 Co2 124.22(16) . . ?
C66 N44 Co2 117.42(17) . . ?
C70 N44 Co2 123.35(17) . . ?
C70 N44 C66 119.0(2) . . ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
N1 C1 C41 114.0(2) . . ?
H1A C1 H1B 107.6 . . ?
C41 C1 H1A 108.7 . . ?
C41 C1 H1B 108.7 . . ?
N1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
N1 C2 C3 110.3(2) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
N2 C3 C2 109.5(2) . . ?
N2 C3 H3A 109.8 . . ?
N2 C3 H3B 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
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 110.3(2) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N3 C6 C5 115.3(2) . . ?
N3 C6 C7 122.8(3) . . ?
C7 C6 C5 121.8(3) . . ?
C6 C7 C11 120.3(3) . . ?
C8 C7 C6 116.9(3) . . ?
C8 C7 C11 122.8(3) . . ?
O5 C8 C9 118.7(3) . . ?
C7 C8 O5 119.4(3) . . ?
C7 C8 C9 121.9(3) . . ?
C8 C9 C13 122.1(3) . . ?
C10 C9 C8 116.4(3) . . ?
C10 C9 C13 121.5(3) . . ?
N3 C10 C9 123.6(3) . . ?
N3 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
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 109.5 . . ?
N2 C25 H25B 109.5 . . ?
N2 C25 C26 110.9(2) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
N4 C26 C25 115.2(2) . . ?
N4 C26 C27 122.5(2) . . ?
C27 C26 C25 122.3(2) . . ?
C26 C27 C14 121.9(3) . . ?
C28 C27 C14 121.3(3) . . ?
C28 C27 C26 116.8(2) . . ?
O6 C28 C27 119.2(2) . . ?
O6 C28 C29 118.9(2) . . ?
C29 C28 C27 121.7(3) . . ?
C28 C29 C16 122.4(2) . . ?
C30 C29 C16 121.0(2) . . ?
C30 C29 C28 116.6(2) . . ?
N4 C30 C29 123.7(2) . . ?
N4 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
N41 C41 C1 111.8(2) . . ?
N41 C41 H41A 109.2 . . ?
N41 C41 H41B 109.2 . . ?
C1 C41 H41A 109.2 . . ?
C1 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
N41 C42 H42A 109.6 . . ?
N41 C42 H42B 109.6 . . ?
N41 C42 C43 110.3(2) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
N42 C43 C42 109.3(2) . . ?
N42 C43 H43A 109.8 . . ?
N42 C43 H43B 109.8 . . ?
C42 C43 H43A 109.8 . . ?
C42 C43 H43B 109.8 . . ?
H43A C43 H43B 108.3 . . ?
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 109.6 . . ?
N42 C45 H45B 109.6 . . ?
N42 C45 C46 110.16(19) . . ?
H45A C45 H45B 108.1 . . ?
C46 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
N43 C46 C45 116.4(2) . . ?
N43 C46 C47 122.6(2) . . ?
C47 C46 C45 121.0(2) . . ?
C46 C47 C17 120.5(2) . . ?
C46 C47 C48 117.0(2) . . ?
C48 C47 C17 122.5(2) . . ?
O7 C48 C47 119.4(2) . . ?
O7 C48 C49 119.1(2) . . ?
C49 C48 C47 121.5(2) . . ?
C48 C49 C19 122.0(2) . . ?
C50 C49 C19 121.1(2) . . ?
C50 C49 C48 116.8(2) . . ?
N43 C50 C49 123.1(2) . . ?
N43 C50 H50 118.5 . . ?
C49 C50 H50 118.5 . . ?
N42 C65 H65A 109.3 . . ?
N42 C65 H65B 109.3 . . ?
N42 C65 C66 111.5(2) . . ?
H65A C65 H65B 108.0 . . ?
C66 C65 H65A 109.3 . . ?
C66 C65 H65B 109.3 . . ?
N44 C66 C65 115.6(2) . . ?
N44 C66 C67 122.6(2) . . ?
C67 C66 C65 121.7(2) . . ?
C66 C67 C20 121.6(2) . . ?
C68 C67 C20 121.7(2) . . ?
C68 C67 C66 116.7(2) . . ?
O8 C68 C67 118.6(8) . . ?
O8 C68 C69 119.0(8) . . ?
C67 C68 O8B 122.3(8) . . ?
C67 C68 C69 121.7(3) . . ?
C69 C68 O8B 115.5(7) . . ?
C68 C69 C22 121.9(3) . . ?
C70 C69 C22 121.6(2) . . ?
C70 C69 C68 116.5(2) . . ?
N44 C70 C69 123.4(2) . . ?
N44 C70 H70 118.3 . . ?
C69 C70 H70 118.3 . . ?
O31 Cl3 O33B 94.1(8) . . ?
O31 Cl3 O34 105.71(17) . . ?
O32 Cl3 O31 110.72(12) . . ?
O32 Cl3 O33B 92.0(8) . . ?
O32 Cl3 O34 105.70(18) . . ?
O33 Cl3 O31 113.9(2) . . ?
O33 Cl3 O32 113.60(18) . . ?
O33 Cl3 O34 106.5(2) . . ?
O34B Cl3 O31 116.4(9) . . ?
O34B Cl3 O32 123.5(10) . . ?
O34B Cl3 O33B 113.2(12) . . ?
O41 Cl4 O42 107.1(2) . . ?
O41 Cl4 O44B 102.9(3) . . ?
O42B Cl4 O41 110.9(3) . . ?
O42B Cl4 O43B 115.3(6) . . ?
O42B Cl4 O44B 108.0(5) . . ?
O43 Cl4 O41 108.3(3) . . ?
O43 Cl4 O42 108.3(4) . . ?
O43 Cl4 O44 110.0(3) . . ?
O43B Cl4 O41 114.2(5) . . ?
O43B Cl4 O44B 104.3(6) . . ?
O44 Cl4 O41 114.9(2) . . ?
O44 Cl4 O42 108.0(3) . . ?
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 Cl1 2.2763(7) . ?
Co1 N1 2.135(2) . ?
Co1 N2 2.172(2) . ?
Co1 N3 2.070(2) . ?
Co1 N4 2.064(2) . ?
Co2 Cl2 2.3050(7) . ?
Co2 N41 2.112(2) . ?
Co2 N42 2.1736(19) . ?
Co2 N43 2.051(2) . ?
Co2 N44 2.046(2) . ?
O8B C21B 1.412(12) . ?
O8B C68 1.453(17) . ?
O5 C8 1.383(3) . ?
O5 C12 1.479(7) . ?
O5 C12B 1.497(6) . ?
O6 C15 1.440(4) . ?
O6 C28 1.378(3) . ?
O7 C18 1.438(3) . ?
O7 C48 1.375(3) . ?
O8 C21 1.381(16) . ?
O8 C68 1.331(18) . ?
N1 C1 1.486(3) . ?
N1 C2 1.485(3) . ?
N1 C4 1.483(3) . ?
N2 C3 1.488(3) . ?
N2 C5 1.475(4) . ?
N2 C25 1.482(3) . ?
N3 C6 1.341(3) . ?
N3 C10 1.339(3) . ?
N4 C26 1.340(3) . ?
N4 C30 1.346(3) . ?
N41 C41 1.491(3) . ?
N41 C42 1.494(3) . ?
N41 C44 1.487(3) . ?
N42 C43 1.481(3) . ?
N42 C45 1.476(3) . ?
N42 C65 1.471(3) . ?
N43 C46 1.341(3) . ?
N43 C50 1.345(3) . ?
N44 C66 1.345(3) . ?
N44 C70 1.339(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C41 1.531(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.513(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 1.506(4) . ?
C6 C7 1.397(4) . ?
C7 C8 1.380(5) . ?
C7 C11 1.510(4) . ?
C8 C9 1.389(4) . ?
C9 C10 1.388(4) . ?
C9 C13 1.495(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 1.505(4) . ?
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 1.513(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C47 1.501(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 1.501(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C67 1.507(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 1.501(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.510(4) . ?
C26 C27 1.396(4) . ?
C27 C28 1.395(4) . ?
C28 C29 1.387(4) . ?
C29 C30 1.376(4) . ?
C30 H30 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.513(4) . ?
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 1.505(3) . ?
C46 C47 1.386(3) . ?
C47 C48 1.393(3) . ?
C48 C49 1.390(3) . ?
C49 C50 1.380(3) . ?
C50 H50 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.505(3) . ?
C66 C67 1.389(4) . ?
C67 C68 1.388(4) . ?
C68 C69 1.398(4) . ?
C69 C70 1.374(4) . ?
C70 H70 0.9500 . ?
Cl3 O31 1.439(2) . ?
Cl3 O32 1.4200(19) . ?
Cl3 O33 1.417(3) . ?
Cl3 O33B 1.456(13) . ?
Cl3 O34 1.460(3) . ?
Cl3 O34B 1.375(13) . ?
Cl4 O41 1.429(2) . ?
Cl4 O42 1.440(4) . ?
Cl4 O42B 1.342(5) . ?
Cl4 O43 1.392(5) . ?
Cl4 O43B 1.391(9) . ?
Cl4 O44 1.429(4) . ?
Cl4 O44B 1.461(6) . ?
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 179.94(16) . . . . ?
Co1 N1 C2 C3 36.9(3) . . . . ?
Co1 N2 C3 C2 42.9(3) . . . . ?
Co1 N2 C5 C6 33.9(3) . . . . ?
Co1 N2 C25 C26 33.1(3) . . . . ?
Co1 N3 C6 C5 5.9(3) . . . . ?
Co1 N3 C6 C7 -178.5(2) . . . . ?
Co1 N3 C10 C9 177.70(19) . . . . ?
Co1 N4 C26 C25 0.0(3) . . . . ?
Co1 N4 C26 C27 176.84(19) . . . . ?
Co1 N4 C30 C29 -175.91(19) . . . . ?
Co2 N41 C41 C1 -49.7(2) . . . . ?
Co2 N41 C42 C43 -32.1(2) . . . . ?
Co2 N42 C43 C42 -44.1(2) . . . . ?
Co2 N42 C45 C46 -33.5(2) . . . . ?
Co2 N42 C65 C66 -31.4(2) . . . . ?
Co2 N43 C46 C45 9.1(3) . . . . ?
Co2 N43 C46 C47 -170.01(18) . . . . ?
Co2 N43 C50 C49 172.48(19) . . . . ?
Co2 N44 C66 C65 4.1(3) . . . . ?
Co2 N44 C66 C67 -172.96(18) . . . . ?
Co2 N44 C70 C69 172.5(2) . . . . ?
O8B C68 C69 C22 -8.0(6) . . . . ?
O8B C68 C69 C70 172.9(5) . . . . ?
O5 C8 C9 C10 -178.6(2) . . . . ?
O5 C8 C9 C13 -0.3(4) . . . . ?
O6 C28 C29 C16 -0.9(4) . . . . ?
O6 C28 C29 C30 177.3(2) . . . . ?
O7 C48 C49 C19 1.2(3) . . . . ?
O7 C48 C49 C50 -174.9(2) . . . . ?
O8 C68 C69 C22 10.0(6) . . . . ?
O8 C68 C69 C70 -169.1(5) . . . . ?
N1 C1 C41 N41 -174.98(19) . . . . ?
N1 C2 C3 N2 -54.9(3) . . . . ?
N2 C5 C6 N3 -27.3(3) . . . . ?
N2 C5 C6 C7 157.1(3) . . . . ?
N2 C25 C26 N4 -23.2(3) . . . . ?
N2 C25 C26 C27 160.0(2) . . . . ?
N3 C6 C7 C8 0.6(4) . . . . ?
N3 C6 C7 C11 -180.0(3) . . . . ?
N4 C26 C27 C14 -178.9(2) . . . . ?
N4 C26 C27 C28 -0.1(4) . . . . ?
N41 C42 C43 N42 51.7(3) . . . . ?
N42 C45 C46 N43 17.9(3) . . . . ?
N42 C45 C46 C47 -163.0(2) . . . . ?
N42 C65 C66 N44 19.6(3) . . . . ?
N42 C65 C66 C67 -163.3(2) . . . . ?
N43 C46 C47 C17 176.4(2) . . . . ?
N43 C46 C47 C48 -3.2(3) . . . . ?
N44 C66 C67 C20 179.5(2) . . . . ?
N44 C66 C67 C68 0.0(4) . . . . ?
C1 N1 C2 C3 156.8(2) . . . . ?
C2 N1 C1 C41 60.7(3) . . . . ?
C3 N2 C5 C6 151.2(2) . . . . ?
C3 N2 C25 C26 -82.9(3) . . . . ?
C4 N1 C1 C41 -62.7(3) . . . . ?
C4 N1 C2 C3 -80.2(3) . . . . ?
C5 N2 C3 C2 -76.0(3) . . . . ?
C5 N2 C25 C26 152.0(2) . . . . ?
C5 C6 C7 C8 175.9(3) . . . . ?
C5 C6 C7 C11 -4.7(4) . . . . ?
C6 N3 C10 C9 -0.2(4) . . . . ?
C6 C7 C8 O5 178.0(2) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C7 C8 C9 C13 177.6(3) . . . . ?
C8 C9 C10 N3 0.8(4) . . . . ?
C10 N3 C6 C5 -176.1(2) . . . . ?
C10 N3 C6 C7 -0.5(4) . . . . ?
C11 C7 C8 O5 -1.5(4) . . . . ?
C11 C7 C8 C9 -179.3(3) . . . . ?
C12 O5 C8 C7 68.3(4) . . . . ?
C12 O5 C8 C9 -113.8(4) . . . . ?
C12B O5 C8 C7 102.4(4) . . . . ?
C12B O5 C8 C9 -79.7(4) . . . . ?
C13 C9 C10 N3 -177.6(2) . . . . ?
C14 C27 C28 O6 2.3(4) . . . . ?
C14 C27 C28 C29 178.6(3) . . . . ?
C15 O6 C28 C27 -91.3(3) . . . . ?
C15 O6 C28 C29 92.3(3) . . . . ?
C16 C29 C30 N4 176.8(2) . . . . ?
C17 C47 C48 O7 -1.9(3) . . . . ?
C17 C47 C48 C49 -179.6(2) . . . . ?
C18 O7 C48 C47 87.0(3) . . . . ?
C18 O7 C48 C49 -95.2(3) . . . . ?
C19 C49 C50 N43 -178.7(2) . . . . ?
C20 C67 C68 O8B 8.0(6) . . . . ?
C20 C67 C68 O8 -10.5(6) . . . . ?
C20 C67 C68 C69 179.1(2) . . . . ?
C21 O8 C68 C67 -61.6(15) . . . . ?
C21 O8 C68 C69 109.1(13) . . . . ?
C21B O8B C68 C67 73.3(14) . . . . ?
C21B O8B C68 C69 -98.3(13) . . . . ?
C22 C69 C70 N44 -178.9(3) . . . . ?
C25 N2 C3 C2 160.1(2) . . . . ?
C25 N2 C5 C6 -84.6(3) . . . . ?
C25 C26 C27 C14 -2.3(4) . . . . ?
C25 C26 C27 C28 176.6(2) . . . . ?
C26 N4 C30 C29 1.1(4) . . . . ?
C26 C27 C28 O6 -176.6(2) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
C27 C28 C29 C16 -177.2(2) . . . . ?
C27 C28 C29 C30 1.0(4) . . . . ?
C28 C29 C30 N4 -1.4(4) . . . . ?
C30 N4 C26 C25 -177.2(2) . . . . ?
C30 N4 C26 C27 -0.3(4) . . . . ?
C41 N41 C42 C43 -159.7(2) . . . . ?
C42 N41 C41 C1 75.8(2) . . . . ?
C43 N42 C45 C46 -150.8(2) . . . . ?
C43 N42 C65 C66 85.4(2) . . . . ?
C44 N41 C41 C1 -165.4(2) . . . . ?
C44 N41 C42 C43 82.6(2) . . . . ?
C45 N42 C43 C42 73.7(2) . . . . ?
C45 N42 C65 C66 -148.97(19) . . . . ?
C45 C46 C47 C17 -2.7(3) . . . . ?
C45 C46 C47 C48 177.7(2) . . . . ?
C46 N43 C50 C49 -0.6(4) . . . . ?
C46 C47 C48 O7 177.6(2) . . . . ?
C46 C47 C48 C49 -0.1(3) . . . . ?
C47 C48 C49 C19 178.9(2) . . . . ?
C47 C48 C49 C50 2.8(3) . . . . ?
C48 C49 C50 N43 -2.5(4) . . . . ?
C50 N43 C46 C45 -177.3(2) . . . . ?
C50 N43 C46 C47 3.5(4) . . . . ?
C65 N42 C43 C42 -161.6(2) . . . . ?
C65 N42 C45 C46 84.2(2) . . . . ?
C65 C66 C67 C20 2.6(4) . . . . ?
C65 C66 C67 C68 -176.9(2) . . . . ?
C66 N44 C70 C69 -1.5(4) . . . . ?
C66 C67 C68 O8B -172.5(6) . . . . ?
C66 C67 C68 O8 169.0(5) . . . . ?
C66 C67 C68 C69 -1.4(4) . . . . ?
C67 C68 C69 C22 -179.6(3) . . . . ?
C67 C68 C69 C70 1.3(4) . . . . ?
C68 C69 C70 N44 0.2(4) . . . . ?
C70 N44 C66 C65 178.5(2) . . . . ?
C70 N44 C66 C67 1.4(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 0.387 0.750 77.5 27.1 '1 MeOH'
2 0.000 0.613 0.250 77.5 27.1 '1 MeOH'
3 0.250 -0.781 0.250 427.1 106.5 '5 MeOH'
4 0.250 -0.467 0.750 427.1 105.9 '5 MeOH'
5 0.500 0.113 0.250 77.5 27.1 '1 MeOH'
6 0.500 0.887 0.750 77.5 27.1 '1 MeOH'
7 0.750 -0.967 0.750 427.1 105.9 '5 MeOH'
8 0.750 -0.281 0.250 427.1 106.5 '5 MeOH'
