#------------------------------------------------------------------------------
#$Date: 2019-11-23 20:53:24 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234945 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/96/4349649.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_4349649
loop_
_publ_author_name
'Spanopoulos, Ioannis'
'Tsangarakis, Constantinos'
'Barnett, Sarah'
'Nowell, Harriot'
'Klontzas, Emmanuel'
'Froudakis, George E.'
'Trikalitis, Pantelis N.'
_publ_section_title
;
 Directed assembly of a high surface area 2D metal--organic framework
 displaying the augmented “kagomé dual” (kgd-a) layered
 topology with high H2and CO2uptake
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              825
_journal_paper_doi               10.1039/C6QI00547K
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C84 H48 Cl2 Co4 N0 O18'
_chemical_formula_weight         1651.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-11-28 deposited with the CCDC.
2017-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.531(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.84(3)
_cell_length_b                   23.83(2)
_cell_length_c                   21.31(2)
_cell_measurement_reflns_used    14372
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      1.3
_cell_volume                     15345(2)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            114192
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         26.018
_diffrn_reflns_theta_min         1.326
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.715
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.038
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         16731
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      2.982
_refine_ls_R_factor_all          0.2673
_refine_ls_R_factor_gt           0.2395
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5252
_refine_ls_wR_factor_ref         0.5349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12164
_reflns_number_total             16731
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6qi00547k2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        15347(24)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4349649
_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_min   0.866
_shelx_estimated_absorpt_t_max   0.976
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Co1 Co -0.64515(6) 0.5000 1.00572(9) 0.0857(6) Uani 1 2 d S T P
Co2 Co -0.69489(5) 0.5000 0.83984(8) 0.0798(5) Uani 1 2 d S T P
Co3 Co -0.27787(6) 0.5000 0.67413(8) 0.0847(6) Uani 1 2 d S T P
Co4 Co -0.36213(7) 0.5000 0.52791(10) 0.1012(7) Uani 1 2 d S T P
C100 C -0.4918(3) 0.0508(3) 0.8167(4) 0.077(2) Uani 1 1 d . . .
C1 C -0.5109(3) 0.1047(3) 0.8322(4) 0.076(2) Uani 1 1 d . . .
C2 C -0.4961(5) 0.1331(6) 0.8862(6) 0.188(8) Uani 1 1 d . . .
H2 H -0.4722 0.1187 0.9155 0.226 Uiso 1 1 calc R U .
C3 C -0.5153(5) 0.1847(6) 0.9009(7) 0.194(9) Uani 1 1 d . . .
H3 H -0.5040 0.2032 0.9391 0.233 Uiso 1 1 calc R U .
C4 C -0.5496(3) 0.2066(4) 0.8596(5) 0.091(3) Uani 1 1 d . . .
C5 C -0.5617(6) 0.1807(6) 0.8057(9) 0.195(9) Uani 1 1 d . . .
H5 H -0.5829 0.1970 0.7738 0.234 Uiso 1 1 calc R U .
C6 C -0.5436(6) 0.1281(6) 0.7936(9) 0.216(11) Uani 1 1 d . . .
H6 H -0.5559 0.1094 0.7560 0.260 Uiso 1 1 calc R U .
C7 C -0.5700(3) 0.2589(4) 0.8717(5) 0.091(3) Uani 1 1 d . . .
C8 C -0.5566(4) 0.2876(4) 0.9281(6) 0.112(3) Uani 1 1 d . . .
H8 H -0.5339 0.2737 0.9598 0.135 Uiso 1 1 calc R U .
C9 C -0.5786(4) 0.3402(5) 0.9372(6) 0.110(3) Uani 1 1 d . . .
H9 H -0.5690 0.3609 0.9744 0.132 Uiso 1 1 calc R U .
C10 C -0.6118(3) 0.3587(4) 0.8939(5) 0.085(2) Uani 1 1 d . . .
C11 C -0.6242(4) 0.3309(5) 0.8365(6) 0.114(3) Uani 1 1 d . . .
H11 H -0.6463 0.3457 0.8046 0.137 Uiso 1 1 calc R U .
C12 C -0.6041(4) 0.2816(5) 0.8262(6) 0.115(4) Uani 1 1 d . . .
H12 H -0.6136 0.2626 0.7878 0.138 Uiso 1 1 calc R U .
C13 C -0.6334(4) 0.4153(4) 0.9043(6) 0.086(2) Uani 1 1 d . . .
O1 O -0.6225(2) 0.4354(3) 0.9570(3) 0.0923(18) Uani 1 1 d . . .
O2 O -0.6623(2) 0.4305(3) 0.8597(4) 0.101(2) Uani 1 1 d . . .
C20 C -0.5083(3) 0.0000 0.8349(6) 0.070(3) Uani 1 2 d S T P
C21 C -0.5437(4) 0.0000 0.8726(6) 0.072(3) Uani 1 2 d S T P
C22 C -0.5360(5) 0.0000 0.9354(9) 0.235(17) Uani 1 2 d S T P
H22 H -0.5068 0.0000 0.9576 0.282 Uiso 1 2 calc R U P
C23 C -0.5696(6) 0.0000 0.9701(9) 0.206(14) Uani 1 2 d S T P
H23 H -0.5620 0.0000 1.0146 0.247 Uiso 1 2 calc R U P
C24 C -0.6128(4) 0.0000 0.9417(6) 0.082(3) Uani 1 2 d S T P
C25 C -0.6198(5) 0.0000 0.8769(8) 0.155(9) Uani 1 2 d S T P
H25 H -0.6489 0.0000 0.8540 0.186 Uiso 1 2 calc R U P
C26 C -0.5865(6) 0.0000 0.8435(8) 0.164(9) Uani 1 2 d S T P
H26 H -0.5937 0.0000 0.7990 0.197 Uiso 1 2 calc R U P
C27 C -0.6487(4) 0.0000 0.9775(6) 0.085(3) Uani 1 2 d S T P
C28 C -0.6384(5) 0.0000 1.0431(8) 0.123(6) Uani 1 2 d S T P
H28 H -0.6092 0.0000 1.0651 0.147 Uiso 1 2 calc R U P
C29 C -0.6747(5) 0.0000 1.0773(7) 0.111(5) Uani 1 2 d S T P
H29 H -0.6686 0.0000 1.1218 0.133 Uiso 1 2 calc R U P
C30 C -0.7171(4) 0.0000 1.0454(6) 0.081(3) Uani 1 2 d S T P
C31 C -0.7258(4) 0.0000 0.9784(7) 0.089(4) Uani 1 2 d S T P
H31 H -0.7548 0.0000 0.9555 0.106 Uiso 1 2 calc R U P
C32 C -0.6913(4) 0.0000 0.9467(6) 0.089(4) Uani 1 2 d S T P
H32 H -0.6975 0.0000 0.9021 0.107 Uiso 1 2 calc R U P
C33 C -0.7524(4) 0.0000 1.0825(7) 0.082(3) Uani 1 2 d S T P
O3 O -0.7433(3) 0.0000 1.1419(5) 0.098(3) Uani 1 2 d S T P
O4 O -0.7916(3) 0.0000 1.0539(5) 0.103(3) Uani 1 2 d S T P
C40 C -0.4593(3) 0.0515(4) 0.7789(4) 0.077(2) Uani 1 1 d . . .
C41 C -0.4429(3) 0.1037(4) 0.7588(5) 0.083(2) Uani 1 1 d . . .
C42 C -0.4095(4) 0.1311(4) 0.7927(6) 0.117(4) Uani 1 1 d . . .
H42 H -0.3962 0.1161 0.8322 0.141 Uiso 1 1 calc R U .
C43 C -0.3928(4) 0.1802(4) 0.7741(7) 0.122(4) Uani 1 1 d . . .
H43 H -0.3691 0.1976 0.8009 0.146 Uiso 1 1 calc R U .
C44 C -0.4110(3) 0.2040(4) 0.7154(5) 0.099(3) Uani 1 1 d . . .
C45 C -0.4441(6) 0.1764(8) 0.6797(8) 0.215(11) Uani 1 1 d . . .
H45 H -0.4565 0.1897 0.6391 0.258 Uiso 1 1 calc R U .
C46 C -0.4607(6) 0.1275(8) 0.7022(9) 0.227(11) Uani 1 1 d . . .
H46 H -0.4853 0.1106 0.6769 0.272 Uiso 1 1 calc R U .
C47 C -0.3936(4) 0.2574(5) 0.6924(6) 0.107(3) Uani 1 1 d . . .
C48 C -0.3516(4) 0.2766(5) 0.7233(7) 0.136(5) Uani 1 1 d . . .
H48 H -0.3348 0.2562 0.7567 0.163 Uiso 1 1 calc R U .
C49 C -0.3361(4) 0.3253(6) 0.7036(6) 0.131(4) Uani 1 1 d . . .
H49 H -0.3076 0.3371 0.7217 0.158 Uiso 1 1 calc R U .
C50 C -0.3628(4) 0.3587(5) 0.6554(6) 0.119(4) Uani 1 1 d . . .
C51 C -0.4018(4) 0.3359(5) 0.6251(7) 0.130(4) Uani 1 1 d . . .
H51 H -0.4188 0.3545 0.5904 0.156 Uiso 1 1 calc R U .
C52 C -0.4160(4) 0.2869(6) 0.6447(7) 0.136(5) Uani 1 1 d . . .
H52 H -0.4432 0.2731 0.6234 0.163 Uiso 1 1 calc R U .
C53 C -0.3456(5) 0.4148(5) 0.6350(8) 0.111(4) Uani 1 1 d . . .
O5 O -0.3116(3) 0.4321(4) 0.6703(4) 0.121(3) Uani 1 1 d . . .
O6 O -0.3665(3) 0.4367(4) 0.5880(5) 0.133(3) Uani 1 1 d . . .
C60 C -0.4434(4) 0.0000 0.7607(6) 0.080(3) Uani 1 2 d S T P
C61 C -0.4126(4) 0.0000 0.7144(6) 0.077(3) Uani 1 2 d S T P
C62 C -0.3704(5) 0.0000 0.7309(6) 0.099(4) Uani 1 2 d S T P
H62 H -0.3580 0.0000 0.7744 0.118 Uiso 1 2 calc R U P
C63 C -0.3413(4) 0.0000 0.6875(6) 0.100(4) Uani 1 2 d S T P
H63 H -0.3109 0.0000 0.7028 0.120 Uiso 1 2 calc R U P
C64 C -0.3572(4) 0.0000 0.6251(7) 0.111(5) Uani 1 2 d S T P
C65 C -0.4027(6) 0.0000 0.6059(9) 0.28(2) Uani 1 2 d S T P
H65 H -0.4164 0.0000 0.5629 0.335 Uiso 1 2 calc R U P
C66 C -0.4276(5) 0.0000 0.6555(9) 0.26(2) Uani 1 2 d S T P
H66 H -0.4582 0.0000 0.6425 0.308 Uiso 1 2 calc R U P
C67 C -0.3282(5) 0.0000 0.5773(7) 0.105(5) Uani 1 2 d S T P
C68 C -0.2838(5) 0.0000 0.5947(8) 0.136(7) Uani 1 2 d S T P
H68 H -0.2710 0.0000 0.6381 0.164 Uiso 1 2 calc R U P
C69 C -0.2571(5) 0.0000 0.5515(8) 0.137(7) Uani 1 2 d S T P
H69 H -0.2266 0.0000 0.5656 0.165 Uiso 1 2 calc R U P
C70 C -0.2746(5) 0.0000 0.4881(8) 0.099(4) Uani 1 2 d S T P
C71 C -0.3189(5) 0.0000 0.4703(7) 0.122(6) Uani 1 2 d S T P
H71 H -0.3311 0.0000 0.4267 0.146 Uiso 1 2 calc R U P
C72 C -0.3466(5) 0.0000 0.5115(7) 0.127(6) Uani 1 2 d S T P
H72 H -0.3771 0.0000 0.4969 0.153 Uiso 1 2 calc R U P
C73 C -0.2450(7) 0.0000 0.4404(10) 0.118(6) Uani 1 2 d S T P
O7 O -0.2048(4) 0.0000 0.4576(7) 0.139(5) Uani 1 2 d S T P
O8 O -0.2636(5) 0.0000 0.3831(7) 0.134(4) Uani 1 2 d S T P
Cl1 Cl -0.23629(18) 0.5000 0.7729(2) 0.1447(18) Uani 1 2 d S T P
Cl2 Cl -0.70418(17) 0.5000 0.7333(2) 0.1447(19) Uani 1 2 d S T P
O9 O -0.5840(3) 0.5000 1.0704(5) 0.117(3) Uani 1 2 d S T P
O10 O -0.6685(3) 0.4369(5) 1.0628(4) 0.146(3) Uani 1 1 d . . .
O11 O -0.3602(5) 0.5611(6) 0.4548(6) 0.221(6) Uani 1 1 d . . .
O12 O -0.4301(5) 0.5000 0.5061(11) 0.255(11) Uani 1 2 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Co Co 0.3494 0.9721 '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'
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
O1 Co1 O1 97.0(4) 6_565 .
O1 Co1 O9 88.9(3) 6_565 .
O1 Co1 O9 88.9(3) . .
O1 Co1 O4 93.6(3) 6_565 7_357
O1 Co1 O4 93.6(3) . 7_357
O9 Co1 O4 176.3(4) . 7_357
O1 Co1 O10 175.5(3) 6_565 .
O1 Co1 O10 87.0(3) . .
O9 Co1 O10 89.3(3) . .
O4 Co1 O10 88.1(3) 7_357 .
O1 Co1 O10 87.0(3) 6_565 6_565
O1 Co1 O10 175.5(3) . 6_565
O9 Co1 O10 89.3(3) . 6_565
O4 Co1 O10 88.1(3) 7_357 6_565
O10 Co1 O10 88.9(5) . 6_565
O2 Co2 O2 117.3(5) . 6_565
O2 Co2 O3 115.2(2) . 7_357
O2 Co2 O3 115.2(2) 6_565 7_357
O2 Co2 Cl2 100.2(2) . .
O2 Co2 Cl2 100.2(2) 6_565 .
O3 Co2 Cl2 105.2(3) 7_357 .
O2 Co2 O4 88.5(2) . 7_357
O2 Co2 O4 88.5(2) 6_565 7_357
O3 Co2 O4 57.8(4) 7_357 7_357
Cl2 Co2 O4 162.9(3) . 7_357
O5 Co3 O5 115.2(6) 6_565 .
O5 Co3 O8 113.2(3) 6_565 7_456
O5 Co3 O8 113.2(3) . 7_456
O5 Co3 Cl1 104.2(3) 6_565 .
O5 Co3 Cl1 104.2(3) . .
O8 Co3 Cl1 105.4(5) 7_456 .
O6 Co4 O6 97.8(6) 6_565 .
O6 Co4 O7 95.7(4) 6_565 7_456
O6 Co4 O7 95.7(4) . 7_456
O6 Co4 O12 87.1(5) 6_565 .
O6 Co4 O12 87.1(5) . .
O7 Co4 O12 175.7(8) 7_456 .
O6 Co4 O11 88.2(5) 6_565 .
O6 Co4 O11 173.4(5) . .
O7 Co4 O11 86.3(5) 7_456 .
O12 Co4 O11 90.6(7) . .
O6 Co4 O11 173.4(5) 6_565 6_565
O6 Co4 O11 88.2(5) . 6_565
O7 Co4 O11 86.3(5) 7_456 6_565
O12 Co4 O11 90.6(7) . 6_565
O11 Co4 O11 85.6(8) . 6_565
C20 C100 C40 120.7(7) . .
C20 C100 C1 120.4(6) . .
C40 C100 C1 118.7(7) . .
C6 C1 C2 114.6(10) . .
C6 C1 C100 121.9(10) . .
C2 C1 C100 123.4(10) . .
C1 C2 C3 122.8(13) . .
C4 C3 C2 120.0(12) . .
C5 C4 C3 116.6(11) . .
C5 C4 C7 120.9(11) . .
C3 C4 C7 122.3(10) . .
C4 C5 C6 122.1(14) . .
C1 C6 C5 123.5(14) . .
C8 C7 C12 118.1(9) . .
C8 C7 C4 121.4(10) . .
C12 C7 C4 120.5(10) . .
C7 C8 C9 118.6(11) . .
C10 C9 C8 121.1(10) . .
C9 C10 C11 120.1(10) . .
C9 C10 C13 119.6(10) . .
C11 C10 C13 119.9(10) . .
C12 C11 C10 120.2(11) . .
C11 C12 C7 121.8(11) . .
O1 C13 O2 129.1(9) . .
O1 C13 C10 115.7(10) . .
O2 C13 C10 114.8(9) . .
C13 O1 Co1 135.1(7) . .
C13 O2 Co2 133.6(7) . .
C100 C20 C100 119.9(9) . 6
C100 C20 C21 120.0(4) . .
C100 C20 C21 120.0(4) 6 .
C22 C21 C26 115.5(11) . .
C22 C21 C20 123.5(12) . .
C26 C21 C20 120.9(12) . .
C21 C22 C23 122.9(16) . .
C24 C23 C22 122.3(17) . .
C23 C24 C25 113.6(12) . .
C23 C24 C27 123.1(13) . .
C25 C24 C27 123.3(13) . .
C24 C25 C26 123.3(16) . .
C21 C26 C25 122.3(16) . .
C32 C27 C28 120.1(11) . .
C32 C27 C24 120.7(12) . .
C28 C27 C24 119.3(12) . .
C27 C28 C29 118.0(14) . .
C30 C29 C28 120.9(14) . .
C29 C30 C31 118.9(11) . .
C29 C30 C33 118.4(12) . .
C31 C30 C33 122.7(12) . .
C32 C31 C30 119.6(12) . .
C27 C32 C31 122.5(12) . .
O3 C33 O4 120.0(11) . .
O3 C33 C30 120.7(12) . .
O4 C33 C30 119.3(13) . .
C33 O3 Co2 99.6(8) . 7_357
C33 O4 Co1 172.5(9) . 7_357
C33 O4 Co2 82.6(8) . 7_357
Co1 O4 Co2 104.9(3) 7_357 7_357
C100 C40 C60 118.5(7) . .
C100 C40 C41 121.0(7) . .
C60 C40 C41 120.5(6) . .
C42 C41 C46 114.8(11) . .
C42 C41 C40 123.4(10) . .
C46 C41 C40 121.8(10) . .
C41 C42 C43 124.5(12) . .
C42 C43 C44 120.2(12) . .
C45 C44 C43 116.4(11) . .
C45 C44 C47 121.3(12) . .
C43 C44 C47 122.3(11) . .
C44 C45 C46 120.8(14) . .
C41 C46 C45 123.2(13) . .
C52 C47 C48 118.8(11) . .
C52 C47 C44 122.5(11) . .
C48 C47 C44 118.7(12) . .
C49 C48 C47 118.9(12) . .
C48 C49 C50 120.8(12) . .
C51 C50 C49 116.7(11) . .
C51 C50 C53 122.5(14) . .
C49 C50 C53 120.5(13) . .
C52 C51 C50 120.8(13) . .
C47 C52 C51 123.5(13) . .
O6 C53 O5 128.0(13) . .
O6 C53 C50 117.2(14) . .
O5 C53 C50 114.8(14) . .
C53 O5 Co3 134.1(9) . .
C53 O6 Co4 140.4(9) . .
C40 C60 C40 121.7(9) . 6
C40 C60 C61 119.0(5) . .
C40 C60 C61 119.0(5) 6 .
C66 C61 C62 115.2(12) . .
C66 C61 C60 120.5(12) . .
C62 C61 C60 124.3(12) . .
C61 C62 C63 124.4(13) . .
C64 C63 C62 120.3(13) . .
C63 C64 C65 116.6(12) . .
C63 C64 C67 122.5(13) . .
C65 C64 C67 120.9(14) . .
C64 C65 C66 116.5(16) . .
C61 C66 C65 127.0(16) . .
C68 C67 C72 117.4(12) . .
C68 C67 C64 122.1(14) . .
C72 C67 C64 120.5(13) . .
C67 C68 C69 122.5(16) . .
C68 C69 C70 120.4(15) . .
C71 C70 C69 117.5(13) . .
C71 C70 C73 122.2(17) . .
C69 C70 C73 120.3(16) . .
C72 C71 C70 124.0(16) . .
C71 C72 C67 118.1(15) . .
O7 C73 O8 122.6(15) . .
O7 C73 C70 121(2) . .
O8 C73 C70 116.3(19) . .
C73 O7 Co4 171.5(14) . 7_456
C73 O8 Co3 112.7(12) . 7_456
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.055(7) 6_565
Co1 O1 2.055(6) .
Co1 O9 2.100(11) .
Co1 O4 2.104(11) 7_357
Co1 O10 2.148(8) .
Co1 O10 2.148(8) 6_565
Co2 O2 1.938(7) .
Co2 O2 1.938(7) 6_565
Co2 O3 2.021(8) 7_357
Co2 Cl2 2.232(5) .
Co2 O4 2.383(10) 7_357
Co3 O5 1.917(8) 6_565
Co3 O5 1.917(8) .
Co3 O8 1.936(9) 7_456
Co3 Cl1 2.235(6) .
Co4 O6 2.000(9) 6_565
Co4 O6 2.000(9) .
Co4 O7 2.025(13) 7_456
Co4 O12 2.053(16) .
Co4 O11 2.141(12) .
Co4 O11 2.141(12) 6_565
C100 C20 1.399(9) .
C100 C40 1.403(10) .
C100 C1 1.477(11) .
C1 C6 1.294(16) .
C1 C2 1.336(16) .
C2 C3 1.427(16) .
C3 C4 1.339(16) .
C4 C5 1.293(17) .
C4 C7 1.441(13) .
C5 C6 1.415(17) .
C7 C8 1.372(15) .
C7 C12 1.389(15) .
C8 C9 1.458(14) .
C9 C10 1.309(14) .
C10 C11 1.377(15) .
C10 C13 1.539(13) .
C11 C12 1.366(15) .
C13 O1 1.207(12) .
C13 O2 1.222(12) .
C20 C100 1.399(9) 6
C20 C21 1.479(13) .
C21 C22 1.31(2) .
C21 C26 1.34(2) .
C22 C23 1.387(19) .
C23 C24 1.35(2) .
C24 C25 1.35(2) .
C24 C27 1.465(15) .
C25 C26 1.361(17) .
C27 C32 1.347(17) .
C27 C28 1.37(2) .
C28 C29 1.452(17) .
C29 C30 1.349(19) .
C30 C31 1.398(18) .
C30 C33 1.467(16) .
C31 C32 1.371(15) .
C33 O3 1.241(16) .
C33 O4 1.242(15) .
O3 Co2 2.021(8) 7_357
O4 Co1 2.104(11) 7_357
O4 Co2 2.383(10) 7_357
C40 C60 1.405(9) .
C40 C41 1.440(12) .
C41 C42 1.309(14) .
C41 C46 1.346(18) .
C42 C43 1.369(15) .
C43 C44 1.387(16) .
C44 C45 1.319(17) .
C44 C47 1.501(14) .
C45 C46 1.396(19) .
C47 C52 1.314(16) .
C47 C48 1.405(16) .
C48 C49 1.355(15) .
C49 C50 1.425(17) .
C50 C51 1.358(17) .
C50 C53 1.533(16) .
C51 C52 1.344(16) .
C53 O6 1.198(16) .
C53 O5 1.232(15) .
C60 C40 1.405(9) 6
C60 C61 1.499(14) .
C61 C66 1.25(2) .
C61 C62 1.281(18) .
C62 C63 1.412(16) .
C63 C64 1.32(2) .
C64 C65 1.38(2) .
C64 C67 1.482(16) .
C65 C66 1.42(2) .
C67 C68 1.345(19) .
C67 C72 1.40(2) .
C68 C69 1.351(18) .
C69 C70 1.35(2) .
C70 C71 1.34(2) .
C70 C73 1.495(19) .
C71 C72 1.343(17) .
C73 O7 1.22(2) .
C73 O8 1.24(2) .
O7 Co4 2.025(13) 7_456
O8 Co3 1.936(9) 7_456
