#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:34:07 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228882 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/10/7231026.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_7231026
loop_
_publ_author_name
'Thorp-Greenwood, Flora L.'
'Berry, Gilberte Therese'
'Boyadjieva, Sophia S.'
'Oldknow, Samuel'
'Hardie, Michaele J.'
_publ_section_title
;
 2D networks of metallo-capsules and other coordination polymers from a
 hexapodal ligand
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              3960
_journal_paper_doi               10.1039/C8CE00806J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C114 H72 Cl6 Co3 N12 O24'
_chemical_formula_weight         2383.33
_chemical_name_systematic
'hexachlorobis{hexakis(isonicotinoyl)cyclotricatechylene}tricobalt(II) dimethylformamide'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-02-09 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.454(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.226(3)
_cell_length_b                   20.1867(12)
_cell_length_c                   33.622(2)
_cell_measurement_reflns_used    7383
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.357
_cell_measurement_theta_min      4.106
_cell_volume                     22401(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'micro-focus sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1669
_diffrn_reflns_av_sigmaI/netI    0.1146
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            70212
_diffrn_reflns_theta_full        55.00
_diffrn_reflns_theta_max         55.00
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    2.702
_exptl_absorpt_correction_T_max  0.9233
_exptl_absorpt_correction_T_min  0.7739
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    0.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4860
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.754
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         14078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.1297
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3405
_refine_ls_wR_factor_ref         0.3663
_reflns_number_gt                7635
_reflns_number_total             14078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00806j2.cif
_cod_data_source_block           c_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7231022--7231030.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7231026
_oxdiff_exptl_absorpt_empirical_full_min 0.735
_oxdiff_exptl_absorpt_empirical_full_max 2.052
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.74764(4) 0.78053(8) 0.24991(4) 0.0824(5) Uani 1 1 d .
Co2 Co 0.5000 1.02817(8) 0.2500 0.0944(7) Uani 1 2 d S
Cl1 Cl 0.78675(9) 0.68086(17) 0.26935(11) 0.1327(11) Uani 1 1 d .
Cl2 Cl 0.70692(8) 0.87856(16) 0.22959(9) 0.1180(9) Uani 1 1 d .
Cl3 Cl 0.44422(11) 1.02968(14) 0.27503(11) 0.1379(11) Uani 1 1 d .
O1 O 0.64069(15) 0.6863(3) 0.38320(16) 0.0755(14) Uani 1 1 d .
O2 O 0.7011(2) 0.6998(4) 0.4342(2) 0.118(2) Uani 1 1 d .
O3 O 0.57211(16) 0.7532(3) 0.38427(17) 0.0781(14) Uani 1 1 d .
O4 O 0.6278(3) 0.8173(3) 0.4116(3) 0.123(2) Uani 1 1 d .
O5 O 0.41780(14) 0.5909(3) 0.37861(15) 0.0672(13) Uani 1 1 d .
O6 O 0.40863(19) 0.6502(3) 0.4310(2) 0.0959(18) Uani 1 1 d .
O7 O 0.42107(15) 0.4526(3) 0.38009(17) 0.0760(14) Uani 1 1 d .
O8 O 0.37861(16) 0.4894(3) 0.41131(18) 0.0879(16) Uani 1 1 d .
O9 O 0.5797(2) 0.3040(3) 0.3824(2) 0.0939(18) Uani 1 1 d .
O10 O 0.5830(3) 0.2328(3) 0.4337(3) 0.137(3) Uani 1 1 d .
O11 O 0.6480(2) 0.3766(3) 0.3859(2) 0.0958(19) Uani 1 1 d .
O12 O 0.6660(3) 0.2778(4) 0.4134(3) 0.136(3) Uani 1 1 d .
N1 N 0.7230(2) 0.7572(4) 0.2982(3) 0.090(2) Uani 1 1 d .
N2 N 0.5285(3) 0.9527(3) 0.2947(3) 0.107(3) Uani 1 1 d .
N3 N 0.3000(2) 0.7294(5) 0.2970(2) 0.105(3) Uani 1 1 d .
N4 N 0.29455(19) 0.3395(4) 0.2958(2) 0.085(2) Uani 1 1 d .
N5 N 0.5301(3) 0.1027(4) 0.2984(4) 0.122(3) Uani 1 1 d .
N6 N 0.7254(2) 0.2992(5) 0.2977(2) 0.104(3) Uani 1 1 d .
C1 C 0.6158(2) 0.5902(3) 0.4648(2) 0.0590(17) Uani 1 1 d .
C2 C 0.6359(2) 0.6136(4) 0.4381(2) 0.0654(19) Uani 1 1 d .
H2 H 0.6594 0.5908 0.4376 0.079 Uiso 1 1 calc R
C3 C 0.6231(3) 0.6682(4) 0.4127(2) 0.075(2) Uani 1 1 d .
C4 C 0.5888(3) 0.7003(4) 0.4123(2) 0.078(2) Uani 1 1 d .
C5 C 0.5669(2) 0.6797(3) 0.4379(2) 0.0638(19) Uani 1 1 d .
H5 H 0.5432 0.7026 0.4376 0.077 Uiso 1 1 calc R
C6 C 0.5811(2) 0.6240(3) 0.4641(2) 0.0567(17) Uani 1 1 d .
C7 C 0.5540(2) 0.6008(3) 0.4888(2) 0.0573(17) Uani 1 1 d .
H7A H 0.5704 0.5746 0.5138 0.069 Uiso 1 1 calc R
H7B H 0.5433 0.6400 0.4992 0.069 Uiso 1 1 calc R
C8 C 0.51913(19) 0.5594(3) 0.4614(2) 0.0544(16) Uani 1 1 d .
C9 C 0.4846(2) 0.5922(4) 0.4343(2) 0.0611(18) Uani 1 1 d .
H9 H 0.4840 0.6392 0.4345 0.073 Uiso 1 1 calc R
C10 C 0.4526(3) 0.5595(4) 0.4081(3) 0.070(2) Uani 1 1 d .
C11 C 0.4533(2) 0.4912(4) 0.4084(2) 0.0619(19) Uani 1 1 d .
C12 C 0.4860(2) 0.4551(3) 0.4349(2) 0.0583(17) Uani 1 1 d .
H12 H 0.4852 0.4081 0.4352 0.070 Uiso 1 1 calc R
C13 C 0.5201(2) 0.4898(3) 0.4610(2) 0.0551(17) Uani 1 1 d .
C14 C 0.55604(18) 0.4486(3) 0.48731(19) 0.0482(15) Uani 1 1 d .
H14A H 0.5719 0.4738 0.5131 0.058 Uiso 1 1 calc R
H14B H 0.5462 0.4075 0.4965 0.058 Uiso 1 1 calc R
C15 C 0.5829(2) 0.4309(3) 0.4631(2) 0.0625(18) Uani 1 1 d .
C16 C 0.5716(2) 0.3750(4) 0.4359(2) 0.0691(19) Uani 1 1 d .
H16 H 0.5483 0.3499 0.4344 0.083 Uiso 1 1 calc R
C17 C 0.5939(2) 0.3574(4) 0.4121(2) 0.0670(19) Uani 1 1 d .
C18 C 0.6263(3) 0.3909(4) 0.4127(3) 0.074(2) Uani 1 1 d .
C19 C 0.6387(2) 0.4469(4) 0.4400(3) 0.071(2) Uani 1 1 d .
H19 H 0.6618 0.4719 0.4407 0.085 Uiso 1 1 calc R
C20 C 0.61753(19) 0.4637(4) 0.4647(2) 0.0586(17) Uani 1 1 d .
C21 C 0.63151(19) 0.5283(3) 0.4909(2) 0.0576(16) Uani 1 1 d .
H21A H 0.6218 0.5277 0.5153 0.069 Uiso 1 1 calc R
H21B H 0.6615 0.5296 0.5024 0.069 Uiso 1 1 calc R
C22 C 0.6781(4) 0.7035(5) 0.3973(3) 0.096(3) Uani 1 1 d .
C23 C 0.6943(3) 0.7229(5) 0.3621(3) 0.095(3) Uani 1 1 d .
C24 C 0.6689(3) 0.7457(5) 0.3252(3) 0.099(3) Uani 1 1 d .
H24 H 0.6408 0.7498 0.3204 0.119 Uiso 1 1 calc R
C25 C 0.6844(3) 0.7631(6) 0.2941(3) 0.108(3) Uani 1 1 d .
H25 H 0.6662 0.7804 0.2682 0.129 Uiso 1 1 calc R
C26 C 0.7470(3) 0.7343(5) 0.3359(4) 0.105(3) Uani 1 1 d .
H26 H 0.7748 0.7275 0.3399 0.126 Uiso 1 1 calc R
C27 C 0.7343(3) 0.7198(5) 0.3693(3) 0.096(3) Uani 1 1 d .
H27 H 0.7531 0.7082 0.3964 0.115 Uiso 1 1 calc R
C28 C 0.5952(4) 0.8080(5) 0.3864(3) 0.094(3) Uani 1 1 d .
C29 C 0.5714(3) 0.8592(4) 0.3550(3) 0.091(3) Uani 1 1 d .
C30 C 0.5307(4) 0.8530(5) 0.3330(3) 0.108(3) Uani 1 1 d .
H30 H 0.5163 0.8159 0.3377 0.130 Uiso 1 1 calc R
C31 C 0.5097(4) 0.9031(4) 0.3025(3) 0.101(3) Uani 1 1 d .
H31 H 0.4814 0.8989 0.2879 0.121 Uiso 1 1 calc R
C32 C 0.5708(4) 0.9581(5) 0.3173(4) 0.114(3) Uani 1 1 d .
H32 H 0.5853 0.9944 0.3115 0.137 Uiso 1 1 calc R
C33 C 0.5915(3) 0.9113(5) 0.3477(4) 0.111(3) Uani 1 1 d .
H33 H 0.6197 0.9164 0.3630 0.133 Uiso 1 1 calc R
C34 C 0.4002(3) 0.6347(5) 0.3943(3) 0.089(3) Uani 1 1 d .
C35 C 0.3639(3) 0.6677(5) 0.3594(3) 0.090(3) Uani 1 1 d .
C36 C 0.3486(3) 0.6370(5) 0.3209(3) 0.100(3) Uani 1 1 d .
H36 H 0.3599 0.5972 0.3147 0.120 Uiso 1 1 calc R
C37 C 0.3157(3) 0.6681(6) 0.2913(3) 0.115(4) Uani 1 1 d .
H37 H 0.3028 0.6459 0.2651 0.138 Uiso 1 1 calc R
C38 C 0.3196(3) 0.7582(6) 0.3372(3) 0.119(4) Uani 1 1 d .
H38 H 0.3122 0.8015 0.3428 0.143 Uiso 1 1 calc R
C39 C 0.3496(3) 0.7241(6) 0.3687(3) 0.101(3) Uani 1 1 d .
H39 H 0.3599 0.7412 0.3968 0.121 Uiso 1 1 calc R
C40 C 0.3846(3) 0.4586(4) 0.3849(3) 0.076(2) Uani 1 1 d .
C41 C 0.3525(2) 0.4152(4) 0.3531(3) 0.073(2) Uani 1 1 d .
C42 C 0.3638(2) 0.3691(4) 0.3286(3) 0.085(2) Uani 1 1 d .
H42 H 0.3912 0.3646 0.3308 0.102 Uiso 1 1 calc R
C43 C 0.3337(3) 0.3298(5) 0.3009(3) 0.095(3) Uani 1 1 d .
H43 H 0.3409 0.2957 0.2855 0.113 Uiso 1 1 calc R
C44 C 0.2853(3) 0.3859(5) 0.3192(3) 0.092(3) Uani 1 1 d .
H44 H 0.2575 0.3926 0.3152 0.110 Uiso 1 1 calc R
C45 C 0.3131(2) 0.4240(5) 0.3483(3) 0.089(3) Uani 1 1 d .
H45 H 0.3051 0.4558 0.3647 0.107 Uiso 1 1 calc R
C46 C 0.5751(4) 0.2453(6) 0.3951(4) 0.115(4) Uani 1 1 d .
C47 C 0.5563(4) 0.1960(4) 0.3588(3) 0.104(3) Uani 1 1 d .
C48 C 0.5425(5) 0.1392(7) 0.3702(4) 0.154(6) Uani 1 1 d .
H48 H 0.5428 0.1312 0.3981 0.185 Uiso 1 1 calc R
C49 C 0.5291(6) 0.0972(7) 0.3400(5) 0.165(6) Uani 1 1 d .
H49 H 0.5171 0.0582 0.3461 0.198 Uiso 1 1 calc R
C50 C 0.5445(4) 0.1542(6) 0.2889(5) 0.135(4) Uani 1 1 d .
H50 H 0.5461 0.1596 0.2615 0.162 Uiso 1 1 calc R
C51 C 0.5596(4) 0.2089(6) 0.3229(4) 0.124(4) Uani 1 1 d .
H51 H 0.5706 0.2495 0.3176 0.149 Uiso 1 1 calc R
C52 C 0.6644(4) 0.3218(8) 0.3870(3) 0.126(4) Uani 1 1 d .
C53 C 0.6873(3) 0.3120(5) 0.3569(3) 0.099(3) Uani 1 1 d .
C54 C 0.6992(4) 0.2511(6) 0.3491(4) 0.130(4) Uani 1 1 d .
H54 H 0.6949 0.2141 0.3645 0.156 Uiso 1 1 calc R
C55 C 0.7173(4) 0.2418(6) 0.3196(4) 0.125(4) Uani 1 1 d .
H55 H 0.7245 0.1986 0.3135 0.150 Uiso 1 1 calc R
C56 C 0.7131(2) 0.3561(5) 0.3042(3) 0.089(3) Uani 1 1 d .
H56 H 0.7173 0.3930 0.2887 0.107 Uiso 1 1 calc R
C57 C 0.6927(3) 0.3666(5) 0.3344(3) 0.098(3) Uani 1 1 d .
H57 H 0.6834 0.4093 0.3386 0.118 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N3 Co1 N1 91.8(3) 2_655 .
N3 Co1 N6 88.5(3) 2_655 4_655
N1 Co1 N6 176.8(4) . 4_655
N3 Co1 N4 175.9(4) 2_655 3
N1 Co1 N4 89.5(3) . 3
N6 Co1 N4 90.5(3) 4_655 3
N3 Co1 Cl1 91.4(3) 2_655 .
N1 Co1 Cl1 87.4(3) . .
N6 Co1 Cl1 89.4(3) 4_655 .
N4 Co1 Cl1 92.5(2) 3 .
N3 Co1 Cl2 87.2(3) 2_655 .
N1 Co1 Cl2 92.1(3) . .
N6 Co1 Cl2 91.1(3) 4_655 .
N4 Co1 Cl2 88.9(2) 3 .
Cl1 Co1 Cl2 178.49(11) . .
N2 Co2 N2 88.6(4) . 2_655
N2 Co2 N5 88.9(3) . 1_565
N2 Co2 N5 177.5(4) 2_655 1_565
N2 Co2 N5 177.5(4) . 2_665
N2 Co2 N5 88.9(3) 2_655 2_665
N5 Co2 N5 93.6(5) 1_565 2_665
N2 Co2 Cl3 90.9(3) . 2_655
N2 Co2 Cl3 90.1(3) 2_655 2_655
N5 Co2 Cl3 90.5(3) 1_565 2_655
N5 Co2 Cl3 88.5(3) 2_665 2_655
N2 Co2 Cl3 90.1(3) . .
N2 Co2 Cl3 90.9(3) 2_655 .
N5 Co2 Cl3 88.5(3) 1_565 .
N5 Co2 Cl3 90.5(3) 2_665 .
Cl3 Co2 Cl3 178.55(16) 2_655 .
C22 O1 C3 117.7(7) . .
C28 O3 C4 118.7(7) . .
C34 O5 C10 115.9(6) . .
C40 O7 C11 115.9(6) . .
C46 O9 C17 120.9(7) . .
C52 O11 C18 121.0(8) . .
C25 N1 C26 114.6(8) . .
C25 N1 Co1 125.1(7) . .
C26 N1 Co1 120.3(6) . .
C31 N2 C32 118.2(8) . .
C31 N2 Co2 123.9(8) . .
C32 N2 Co2 118.0(7) . .
C37 N3 C38 114.5(7) . .
C37 N3 Co1 125.2(7) . 2_655
C38 N3 Co1 120.3(6) . 2_655
C44 N4 C43 118.5(7) . .
C44 N4 Co1 121.4(5) . 3_445
C43 N4 Co1 120.2(6) . 3_445
C50 N5 C49 118.1(12) . .
C50 N5 Co2 121.1(10) . 1_545
C49 N5 Co2 120.4(9) . 1_545
C56 N6 C55 119.7(7) . .
C56 N6 Co1 123.2(7) . 4_645
C55 N6 Co1 116.7(7) . 4_645
C6 C1 C2 117.3(6) . .
C6 C1 C21 123.6(6) . .
C2 C1 C21 119.0(6) . .
C3 C2 C1 122.5(7) . .
C3 C2 H2 118.7 . .
C1 C2 H2 118.7 . .
C2 C3 C4 119.1(7) . .
C2 C3 O1 121.5(8) . .
C4 C3 O1 118.8(8) . .
C3 C4 C5 121.7(7) . .
C3 C4 O3 121.8(7) . .
C5 C4 O3 116.4(8) . .
C6 C5 C4 117.9(7) . .
C6 C5 H5 121.1 . .
C4 C5 H5 121.1 . .
C1 C6 C5 121.4(6) . .
C1 C6 C7 123.3(6) . .
C5 C6 C7 115.2(6) . .
C8 C7 C6 111.5(5) . .
C8 C7 H7A 109.3 . .
C6 C7 H7A 109.3 . .
C8 C7 H7B 109.3 . .
C6 C7 H7B 109.3 . .
H7A C7 H7B 108.0 . .
C13 C8 C9 118.8(6) . .
C13 C8 C7 123.0(6) . .
C9 C8 C7 118.2(6) . .
C10 C9 C8 122.3(7) . .
C10 C9 H9 118.8 . .
C8 C9 H9 118.8 . .
C9 C10 C11 118.8(7) . .
C9 C10 O5 124.1(7) . .
C11 C10 O5 117.1(7) . .
C10 C11 C12 122.4(7) . .
C10 C11 O7 122.2(7) . .
C12 C11 O7 115.3(7) . .
C11 C12 C13 118.4(6) . .
C11 C12 H12 120.8 . .
C13 C12 H12 120.8 . .
C8 C13 C12 119.1(6) . .
C8 C13 C14 124.1(6) . .
C12 C13 C14 116.7(5) . .
C15 C14 C13 112.0(5) . .
C15 C14 H14A 109.2 . .
C13 C14 H14A 109.2 . .
C15 C14 H14B 109.2 . .
C13 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
C20 C15 C16 117.0(7) . .
C20 C15 C14 126.1(6) . .
C16 C15 C14 116.9(6) . .
C17 C16 C15 120.0(7) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C18 C17 C16 122.4(7) . .
C18 C17 O9 118.9(7) . .
C16 C17 O9 118.5(7) . .
C17 C18 O11 123.3(7) . .
C17 C18 C19 118.9(7) . .
O11 C18 C19 117.6(7) . .
C20 C19 C18 119.2(7) . .
C20 C19 H19 120.4 . .
C18 C19 H19 120.4 . .
C19 C20 C15 122.3(7) . .
C19 C20 C21 115.5(6) . .
C15 C20 C21 121.8(6) . .
C1 C21 C20 112.4(5) . .
C1 C21 H21A 109.1 . .
C20 C21 H21A 109.1 . .
C1 C21 H21B 109.1 . .
C20 C21 H21B 109.1 . .
H21A C21 H21B 107.8 . .
O2 C22 O1 126.1(8) . .
O2 C22 C23 120.2(9) . .
O1 C22 C23 113.4(9) . .
C24 C23 C27 120.2(8) . .
C24 C23 C22 119.7(9) . .
C27 C23 C22 120.0(10) . .
C23 C24 C25 118.6(9) . .
C23 C24 H24 120.7 . .
C25 C24 H24 120.7 . .
N1 C25 C24 124.0(10) . .
N1 C25 H25 118.0 . .
C24 C25 H25 118.0 . .
N1 C26 C27 124.7(9) . .
N1 C26 H26 117.7 . .
C27 C26 H26 117.7 . .
C23 C27 C26 117.5(10) . .
C23 C27 H27 121.2 . .
C26 C27 H27 121.2 . .
O4 C28 O3 125.5(8) . .
O4 C28 C29 124.0(9) . .
O3 C28 C29 110.1(9) . .
C33 C29 C30 119.6(10) . .
C33 C29 C28 117.8(10) . .
C30 C29 C28 122.6(8) . .
C29 C30 C31 119.9(10) . .
C29 C30 H30 120.1 . .
C31 C30 H30 120.1 . .
N2 C31 C30 121.5(11) . .
N2 C31 H31 119.2 . .
C30 C31 H31 119.2 . .
C33 C32 N2 121.4(9) . .
C33 C32 H32 119.3 . .
N2 C32 H32 119.3 . .
C29 C33 C32 119.4(10) . .
C29 C33 H33 120.3 . .
C32 C33 H33 120.3 . .
O6 C34 O5 128.0(8) . .
O6 C34 C35 120.3(10) . .
O5 C34 C35 111.7(8) . .
C39 C35 C36 123.8(9) . .
C39 C35 C34 118.1(9) . .
C36 C35 C34 118.1(9) . .
C35 C36 C37 115.4(9) . .
C35 C36 H36 122.3 . .
C37 C36 H36 122.3 . .
C36 C37 N3 125.1(10) . .
C36 C37 H37 117.4 . .
N3 C37 H37 117.4 . .
C39 C38 N3 120.8(10) . .
C39 C38 H38 119.6 . .
N3 C38 H38 119.6 . .
C35 C39 C38 119.7(10) . .
C35 C39 H39 120.1 . .
C38 C39 H39 120.1 . .
O8 C40 O7 124.9(8) . .
O8 C40 C41 123.6(8) . .
O7 C40 C41 111.4(7) . .
C45 C41 C42 120.7(8) . .
C45 C41 C40 119.0(8) . .
C42 C41 C40 120.3(7) . .
C41 C42 C43 118.2(7) . .
C41 C42 H42 120.9 . .
C43 C42 H42 120.9 . .
N4 C43 C42 120.7(8) . .
N4 C43 H43 119.6 . .
C42 C43 H43 119.6 . .
N4 C44 C45 124.2(8) . .
N4 C44 H44 117.9 . .
C45 C44 H44 117.9 . .
C41 C45 C44 117.6(8) . .
C41 C45 H45 121.2 . .
C44 C45 H45 121.2 . .
O10 C46 O9 121.4(10) . .
O10 C46 C47 124.8(12) . .
O9 C46 C47 113.6(9) . .
C51 C47 C48 127.0(11) . .
C51 C47 C46 117.6(10) . .
C48 C47 C46 114.9(10) . .
C49 C48 C47 114.0(13) . .
C49 C48 H48 123.0 . .
C47 C48 H48 123.0 . .
C48 C49 N5 127.0(14) . .
C48 C49 H49 116.5 . .
N5 C49 H49 116.5 . .
N5 C50 C51 118.2(13) . .
N5 C50 H50 120.9 . .
C51 C50 H50 120.9 . .
C47 C51 C50 115.5(11) . .
C47 C51 H51 122.2 . .
C50 C51 H51 122.2 . .
O11 C52 O12 124.2(12) . .
O11 C52 C53 116.4(10) . .
O12 C52 C53 119.1(14) . .
C54 C53 C57 120.4(9) . .
C54 C53 C52 121.3(11) . .
C57 C53 C52 118.0(10) . .
C53 C54 C55 121.2(10) . .
C53 C54 H54 119.4 . .
C55 C54 H54 119.4 . .
C54 C55 N6 118.7(10) . .
C54 C55 H55 120.7 . .
N6 C55 H55 120.7 . .
N6 C56 C57 122.2(9) . .
N6 C56 H56 118.9 . .
C57 C56 H56 118.9 . .
C53 C57 C56 117.5(8) . .
C53 C57 H57 121.2 . .
C56 C57 H57 121.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N3 2.127(7) 2_655
Co1 N1 2.144(7) .
Co1 N6 2.162(6) 4_655
Co1 N4 2.179(7) 3
Co1 Cl1 2.397(4) .
Co1 Cl2 2.399(4) .
Co2 N2 2.129(7) .
Co2 N2 2.129(7) 2_655
Co2 N5 2.197(10) 1_565
Co2 N5 2.197(10) 2_665
Co2 Cl3 2.393(4) 2_655
Co2 Cl3 2.393(4) .
O1 C22 1.282(11) .
O1 C3 1.389(9) .
O2 C22 1.224(11) .
O3 C28 1.361(12) .
O3 C4 1.409(9) .
O4 C28 1.178(11) .
O5 C34 1.294(12) .
O5 C10 1.429(9) .
O6 C34 1.203(11) .
O7 C40 1.355(10) .
O7 C11 1.430(9) .
O8 C40 1.162(9) .
O9 C46 1.288(13) .
O9 C17 1.435(9) .
O10 C46 1.254(12) .
O11 C52 1.243(16) .
O11 C18 1.401(9) .
O12 C52 1.242(13) .
N1 C25 1.324(12) .
N1 C26 1.336(13) .
N2 C31 1.276(12) .
N2 C32 1.422(15) .
N3 C37 1.394(13) .
N3 C38 1.410(14) .
N3 Co1 2.127(7) 2_655
N4 C44 1.334(11) .
N4 C43 1.344(11) .
N4 Co1 2.179(6) 3_445
N5 C50 1.245(14) .
N5 C49 1.416(17) .
N5 Co2 2.197(10) 1_545
N6 C56 1.273(12) .
N6 C55 1.452(15) .
N6 Co1 2.163(6) 4_645
C1 C6 1.392(10) .
C1 C2 1.407(10) .
C1 C21 1.517(10) .
C2 C3 1.370(11) .
C2 H2 0.9500 .
C3 C4 1.367(12) .
C4 C5 1.406(11) .
C5 C6 1.408(10) .
C5 H5 0.9500 .
C6 C7 1.542(9) .
C7 C8 1.505(9) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C13 1.406(9) .
C8 C9 1.404(10) .
C9 C10 1.336(11) .
C9 H9 0.9500 .
C10 C11 1.379(11) .
C11 C12 1.390(10) .
C12 C13 1.403(10) .
C12 H12 0.9500 .
C13 C14 1.515(9) .
C14 C15 1.492(10) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C20 1.372(10) .
C15 C16 1.420(10) .
C16 C17 1.350(10) .
C16 H16 0.9500 .
C17 C18 1.322(11) .
C18 C19 1.426(11) .
C19 C20 1.340(10) .
C19 H19 0.9500 .
C20 C21 1.554(10) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.532(13) .
C23 C24 1.332(13) .
C23 C27 1.346(13) .
C24 C25 1.385(13) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.378(13) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.506(14) .
C29 C33 1.339(12) .
C29 C30 1.371(14) .
C30 C31 1.444(14) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C33 1.396(16) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.552(12) .
C35 C39 1.326(13) .
C35 C36 1.366(13) .
C36 C37 1.387(13) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C39 1.390(13) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.531(12) .
C41 C45 1.354(11) .
C41 C42 1.388(12) .
C42 C43 1.388(12) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 C45 1.355(12) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C47 1.536(16) .
C47 C51 1.276(14) .
C47 C48 1.352(15) .
C48 C49 1.280(18) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C50 C51 1.546(17) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 C53 1.512(16) .
C53 C54 1.353(14) .
C53 C57 1.387(14) .
C54 C55 1.371(15) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C56 C57 1.449(13) .
C56 H56 0.9500 .
C57 H57 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.010 0.275 -0.014 14094 3948 ' '
