#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:34:07 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228882 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/10/7231029.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_7231029
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 H81 Co3 I6 N12 O28.5'
_chemical_formula_weight         3013.10
_chemical_name_systematic
'tetraquobis{hexakis(isonicotinoyl)cyclotricatechylene}diiodotricobalt(II) iodide'
_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                 110.579(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.4694(8)
_cell_length_b                   20.3503(5)
_cell_length_c                   33.3657(7)
_cell_measurement_reflns_used    6054
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.277
_cell_measurement_theta_min      4.140
_cell_volume                     22547.0(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.806
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            19206
_diffrn_reflns_theta_full        59.64
_diffrn_reflns_theta_max         59.64
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    8.506
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5904
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.337
_refine_diff_density_min         -1.636
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.559
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         13349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.559
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.1409
_refine_ls_shift/su_max          0.000
_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          0.3930
_refine_ls_wR_factor_ref         0.4171
_reflns_number_gt                9188
_reflns_number_total             13349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00806j2.cif
_cod_data_source_block           coi2sqd
_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_cell_volume        22547.0(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C114 H81 Co3 I6 N12 O28.50'
_cod_database_code               7231029
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 0.25077(4) 0.22350(8) 0.24931(4) 0.0562(5) Uani 1 1 d . . .
Co1 Co 0.5000 -0.02853(9) 0.2500 0.0628(6) Uani 1 2 d S . .
O1 O 0.57075(15) 0.2481(3) 0.38249(17) 0.0479(14) Uani 1 1 d . . .
O2 O 0.6252(3) 0.1839(4) 0.4125(2) 0.093(2) Uani 1 1 d . . .
O3 O 0.63899(15) 0.3110(3) 0.38225(16) 0.0522(15) Uani 1 1 d . . .
O4 O 0.6987(2) 0.2970(4) 0.43493(19) 0.080(2) Uani 1 1 d . . .
O5 O 0.64538(16) 0.6235(3) 0.38248(17) 0.0516(14) Uani 1 1 d . . .
O6 O 0.6631(2) 0.7233(4) 0.4125(2) 0.085(2) Uani 1 1 d . . .
O7 O 0.57829(16) 0.6955(3) 0.38068(16) 0.0475(13) Uani 1 1 d . . .
O8 O 0.5840(2) 0.7678(3) 0.4346(2) 0.0737(19) Uani 1 1 d . . .
O9 O 0.41954(12) 0.5469(2) 0.37800(14) 0.0339(11) Uani 1 1 d . . .
O10 O 0.37822(14) 0.5124(3) 0.41218(15) 0.0489(14) Uani 1 1 d . . .
O11 O 0.41663(13) 0.4107(3) 0.37704(14) 0.0374(12) Uani 1 1 d . . .
O12 O 0.40598(17) 0.3562(3) 0.43133(16) 0.0620(18) Uani 1 1 d . . .
O13 O 0.4430(2) -0.0297(3) 0.2721(2) 0.224(2) Uiso 0.75 1 d P . .
N1 N 0.5287(3) 0.0461(4) 0.2956(3) 0.070(2) Uani 1 1 d . . .
N2 N 0.7235(2) 0.2456(5) 0.2988(2) 0.068(2) Uani 1 1 d . . .
N3 N 0.7224(2) 0.7051(4) 0.2960(2) 0.063(2) Uani 1 1 d . . .
N4 N 0.5274(3) 0.8971(4) 0.2987(3) 0.078(2) Uani 1 1 d . . .
N5 N 0.2949(2) 0.6655(4) 0.2963(2) 0.063(2) Uani 1 1 d . . .
N6 N 0.2983(2) 0.2765(4) 0.29723(19) 0.060(2) Uani 1 1 d . . .
C1 C 0.5780(2) 0.3759(4) 0.4622(2) 0.0333(16) Uani 1 1 d . . .
C2 C 0.5652(2) 0.3214(4) 0.4361(2) 0.0396(17) Uani 1 1 d . . .
H2 H 0.5413 0.2993 0.4352 0.048 Uiso 1 1 calc R . .
C3 C 0.5867(2) 0.2980(4) 0.4109(2) 0.0425(19) Uani 1 1 d . . .
C4 C 0.6214(2) 0.3326(4) 0.4118(2) 0.0391(18) Uani 1 1 d . . .
C5 C 0.6344(2) 0.3864(4) 0.4367(2) 0.0413(19) Uani 1 1 d . . .
H5 H 0.6580 0.4086 0.4366 0.050 Uiso 1 1 calc R . .
C6 C 0.61357(19) 0.4100(4) 0.4627(2) 0.0314(16) Uani 1 1 d . . .
C7 C 0.62895(19) 0.4708(4) 0.48864(19) 0.0320(16) Uani 1 1 d . . .
H7A H 0.6588 0.4697 0.5001 0.038 Uiso 1 1 calc R . .
H7B H 0.6194 0.4714 0.5132 0.038 Uiso 1 1 calc R . .
C8 C 0.61488(18) 0.5333(4) 0.4622(2) 0.0314(16) Uani 1 1 d . . .
C9 C 0.6360(2) 0.5536(4) 0.4357(2) 0.0382(17) Uani 1 1 d . . .
H9 H 0.6591 0.5296 0.4359 0.046 Uiso 1 1 calc R . .
C10 C 0.6239(2) 0.6071(4) 0.4098(2) 0.045(2) Uani 1 1 d . . .
C11 C 0.5911(2) 0.6434(4) 0.4086(2) 0.0411(18) Uani 1 1 d . . .
C12 C 0.5693(2) 0.6231(4) 0.4347(2) 0.0375(17) Uani 1 1 d . . .
H12 H 0.5462 0.6472 0.4339 0.045 Uiso 1 1 calc R . .
C13 C 0.58082(18) 0.5691(3) 0.46145(18) 0.0232(14) Uani 1 1 d . . .
C14 C 0.55443(18) 0.5508(3) 0.48598(19) 0.0264(14) Uani 1 1 d . . .
H14A H 0.5448 0.5914 0.4957 0.032 Uiso 1 1 calc R . .
H14B H 0.5704 0.5255 0.5117 0.032 Uiso 1 1 calc R . .
C15 C 0.51819(17) 0.5099(3) 0.45939(19) 0.0213(14) Uani 1 1 d . . .
C16 C 0.48454(18) 0.5430(3) 0.43235(18) 0.0245(14) Uani 1 1 d . . .
H16 H 0.4843 0.5897 0.4322 0.029 Uiso 1 1 calc R . .
C17 C 0.45234(19) 0.5099(4) 0.4064(2) 0.0322(16) Uani 1 1 d . . .
C18 C 0.45163(19) 0.4422(4) 0.40653(19) 0.0328(16) Uani 1 1 d . . .
C19 C 0.48300(18) 0.4081(3) 0.43234(19) 0.0262(14) Uani 1 1 d . . .
H19 H 0.4823 0.3614 0.4324 0.031 Uiso 1 1 calc R . .
C20 C 0.51732(17) 0.4420(3) 0.45957(17) 0.0238(14) Uani 1 1 d . . .
C21 C 0.55277(19) 0.3994(3) 0.4874(2) 0.0290(15) Uani 1 1 d . . .
H21A H 0.5698 0.4255 0.5122 0.035 Uiso 1 1 calc R . .
H21B H 0.5422 0.3611 0.4984 0.035 Uiso 1 1 calc R . .
C22 C 0.5920(3) 0.1924(5) 0.3848(3) 0.063(2) Uani 1 1 d . . .
C23 C 0.5685(3) 0.1414(4) 0.3537(3) 0.060(2) Uani 1 1 d . . .
C24 C 0.5906(3) 0.0880(5) 0.3478(4) 0.082(3) Uani 1 1 d . . .
H24 H 0.6186 0.0836 0.3635 0.099 Uiso 1 1 calc R . .
C25 C 0.5701(4) 0.0430(6) 0.3184(4) 0.095(4) Uani 1 1 d . . .
H25 H 0.5847 0.0071 0.3130 0.114 Uiso 1 1 calc R . .
C26 C 0.5097(3) 0.0994(5) 0.3031(3) 0.075(3) Uani 1 1 d . . .
H26 H 0.4817 0.1043 0.2876 0.090 Uiso 1 1 calc R . .
C27 C 0.5290(3) 0.1472(5) 0.3322(3) 0.072(3) Uani 1 1 d . . .
H27 H 0.5144 0.1837 0.3370 0.087 Uiso 1 1 calc R . .
C28 C 0.6790(3) 0.2984(6) 0.3984(3) 0.080(4) Uani 1 1 d . . .
C29 C 0.6932(3) 0.2773(5) 0.3632(3) 0.062(2) Uani 1 1 d . . .
C30 C 0.7345(3) 0.2813(6) 0.3709(3) 0.081(4) Uani 1 1 d . . .
H30 H 0.7531 0.2949 0.3978 0.097 Uiso 1 1 calc R . .
C31 C 0.7469(3) 0.2648(7) 0.3378(3) 0.089(4) Uani 1 1 d . . .
H31 H 0.7750 0.2672 0.3431 0.107 Uiso 1 1 calc R . .
C32 C 0.6852(3) 0.2397(6) 0.2929(3) 0.071(3) Uani 1 1 d . . .
H32 H 0.6680 0.2215 0.2666 0.085 Uiso 1 1 calc R . .
C33 C 0.6676(3) 0.2591(5) 0.3238(3) 0.064(3) Uani 1 1 d . . .
H33 H 0.6393 0.2591 0.3170 0.077 Uiso 1 1 calc R . .
C34 C 0.6635(3) 0.6844(5) 0.3854(3) 0.060(2) Uani 1 1 d . . .
C35 C 0.6841(3) 0.6896(5) 0.3546(3) 0.059(2) Uani 1 1 d . . .
C36 C 0.6958(4) 0.7495(6) 0.3478(3) 0.085(4) Uani 1 1 d . . .
H36 H 0.6925 0.7863 0.3638 0.102 Uiso 1 1 calc R . .
C37 C 0.7132(3) 0.7563(5) 0.3166(3) 0.070(3) Uani 1 1 d . . .
H37 H 0.7189 0.7994 0.3093 0.084 Uiso 1 1 calc R . .
C38 C 0.7114(3) 0.6440(6) 0.3028(3) 0.069(3) Uani 1 1 d . . .
H38 H 0.7170 0.6077 0.2879 0.083 Uiso 1 1 calc R . .
C39 C 0.6911(3) 0.6340(5) 0.3326(3) 0.070(3) Uani 1 1 d . . .
H39 H 0.6827 0.5914 0.3374 0.083 Uiso 1 1 calc R . .
C40 C 0.5737(3) 0.7571(4) 0.3961(3) 0.062(2) Uani 1 1 d . . .
C41 C 0.5588(3) 0.8039(4) 0.3612(3) 0.057(2) Uani 1 1 d . . .
C42 C 0.5388(4) 0.8613(6) 0.3685(4) 0.095(4) Uani 1 1 d . . .
H42 H 0.5364 0.8680 0.3956 0.115 Uiso 1 1 calc R . .
C43 C 0.5232(5) 0.9062(6) 0.3368(4) 0.107(5) Uani 1 1 d . . .
H43 H 0.5094 0.9437 0.3416 0.128 Uiso 1 1 calc R . .
C44 C 0.5436(4) 0.8459(4) 0.2896(3) 0.085(4) Uani 1 1 d . . .
H44 H 0.5447 0.8411 0.2617 0.102 Uiso 1 1 calc R . .
C45 C 0.5606(3) 0.7944(4) 0.3218(3) 0.069(3) Uani 1 1 d . . .
H45 H 0.5724 0.7559 0.3151 0.083 Uiso 1 1 calc R . .
C46 C 0.3836(2) 0.5459(4) 0.3835(2) 0.0387(18) Uani 1 1 d . . .
C47 C 0.3532(2) 0.5885(5) 0.3530(2) 0.047(2) Uani 1 1 d . . .
C48 C 0.3646(2) 0.6348(5) 0.3300(2) 0.052(2) Uani 1 1 d . . .
H48 H 0.3920 0.6405 0.3326 0.063 Uiso 1 1 calc R . .
C49 C 0.3338(2) 0.6736(5) 0.3023(3) 0.062(3) Uani 1 1 d . . .
H49 H 0.3410 0.7077 0.2869 0.074 Uiso 1 1 calc R . .
C50 C 0.2852(2) 0.6176(6) 0.3194(3) 0.071(3) Uani 1 1 d . . .
H50 H 0.2576 0.6108 0.3154 0.085 Uiso 1 1 calc R . .
C51 C 0.3139(2) 0.5781(6) 0.3488(3) 0.077(4) Uani 1 1 d . . .
H51 H 0.3065 0.5455 0.3650 0.093 Uiso 1 1 calc R . .
C52 C 0.3969(2) 0.3663(4) 0.3935(2) 0.045(2) Uani 1 1 d . . .
C53 C 0.3624(2) 0.3368(5) 0.3589(3) 0.059(3) Uani 1 1 d . . .
C54 C 0.3454(2) 0.3650(5) 0.3191(3) 0.060(3) Uani 1 1 d . . .
H54 H 0.3550 0.4053 0.3120 0.072 Uiso 1 1 calc R . .
C55 C 0.3137(3) 0.3318(5) 0.2900(3) 0.067(3) Uani 1 1 d . . .
H55 H 0.3019 0.3507 0.2623 0.080 Uiso 1 1 calc R . .
C56 C 0.3141(3) 0.2501(5) 0.3369(3) 0.070(3) Uani 1 1 d . . .
H56 H 0.3024 0.2112 0.3431 0.084 Uiso 1 1 calc R . .
C57 C 0.3467(3) 0.2777(5) 0.3688(3) 0.065(3) Uani 1 1 d . . .
H57 H 0.3580 0.2578 0.3962 0.078 Uiso 1 1 calc R . .
I1 I 0.46395(13) 0.7352(2) 0.39936(15) 0.1988(16) Uiso 0.50 1 d P A 1
I2 I 0.73235(10) 0.46460(16) 0.41589(11) 0.1747(12) Uiso 0.50 1 d P B 1
I3 I 0.29030(17) 0.1284(3) 0.27105(18) 0.199(2) Uiso 0.25 1 d P . .
I4 I 0.21132(18) 0.3200(3) 0.22844(17) 0.202(2) Uiso 0.25 1 d P . .
O4A O 0.21132(18) 0.3200(3) 0.22844(17) 0.202(2) Uiso 0.75 1 d P . .
O3A O 0.29030(17) 0.1284(3) 0.27105(18) 0.199(2) Uiso 0.75 1 d P . .
I8 I 0.46871(12) 0.7377(2) 0.42494(15) 0.1055(12) Uiso 0.25 1 d P C 3
I13 I 0.4430(2) -0.0297(3) 0.2721(2) 0.224(2) Uiso 0.25 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
I I -0.3257 6.8362 '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
N5 Co2 N2 90.0(3) 4_545 2_655
N5 Co2 N6 176.5(3) 4_545 .
N2 Co2 N6 91.3(2) 2_655 .
N5 Co2 N3 89.3(2) 4_545 3_445
N2 Co2 N3 176.9(3) 2_655 3_445
N6 Co2 N3 89.6(2) . 3_445
N5 Co2 I3 89.2(3) 4_545 .
N2 Co2 I3 92.2(3) 2_655 .
N6 Co2 I3 87.5(3) . .
N3 Co2 I3 90.7(3) 3_445 .
N5 Co2 I4 91.5(3) 4_545 .
N2 Co2 I4 88.2(3) 2_655 .
N6 Co2 I4 91.7(3) . .
N3 Co2 I4 88.8(3) 3_445 .
I3 Co2 I4 179.1(2) . .
N1 Co1 N1 89.4(4) . 2_655
N1 Co1 N4 176.9(3) . 2_645
N1 Co1 N4 89.3(3) 2_655 2_645
N1 Co1 N4 89.3(3) . 1_545
N1 Co1 N4 176.9(3) 2_655 1_545
N4 Co1 N4 92.2(4) 2_645 1_545
N1 Co1 I13 89.1(3) . 2_655
N1 Co1 I13 91.7(3) 2_655 2_655
N4 Co1 I13 88.2(3) 2_645 2_655
N4 Co1 I13 91.1(3) 1_545 2_655
N1 Co1 O13 89.1(3) . 2_655
N1 Co1 O13 91.7(3) 2_655 2_655
N4 Co1 O13 88.2(3) 2_645 2_655
N4 Co1 O13 91.1(3) 1_545 2_655
I13 Co1 O13 0.0(4) 2_655 2_655
N1 Co1 O13 91.7(3) . .
N1 Co1 O13 89.1(3) 2_655 .
N4 Co1 O13 91.1(3) 2_645 .
N4 Co1 O13 88.2(3) 1_545 .
I13 Co1 O13 178.9(3) 2_655 .
O13 Co1 O13 178.9(3) 2_655 .
C22 O1 C3 119.9(6) . .
C28 O3 C4 116.2(6) . .
C34 O5 C10 120.4(6) . .
C11 O7 C40 120.0(6) . .
C46 O9 C17 119.3(5) . .
C52 O11 C18 117.4(5) . .
C26 N1 C25 115.7(9) . .
C26 N1 Co1 124.2(7) . .
C25 N1 Co1 120.1(6) . .
C32 N2 C31 115.5(8) . .
C32 N2 Co2 124.0(6) . 2_655
C31 N2 Co2 120.5(6) . 2_655
C38 N3 C37 119.4(7) . .
C38 N3 Co2 121.1(7) . 3
C37 N3 Co2 119.3(6) . 3
C44 N4 C43 123.1(9) . .
C44 N4 Co1 120.6(7) . 1_565
C43 N4 Co1 116.0(8) . 1_565
C49 N5 C50 117.3(7) . .
C49 N5 Co2 121.6(6) . 4
C50 N5 Co2 121.1(5) . 4
C55 N6 C56 117.7(7) . .
C55 N6 Co2 124.0(5) . .
C56 N6 Co2 118.2(6) . .
C2 C1 C6 119.1(6) . .
C2 C1 C21 118.7(6) . .
C6 C1 C21 122.1(6) . .
C1 C2 C3 121.6(7) . .
C1 C2 H2 119.2 . .
C3 C2 H2 119.2 . .
O1 C3 C2 119.2(7) . .
O1 C3 C4 122.0(6) . .
C2 C3 C4 118.2(7) . .
C5 C4 O3 122.8(7) . .
C5 C4 C3 121.6(6) . .
O3 C4 C3 115.4(7) . .
C4 C5 C6 121.0(7) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C5 C6 C1 118.5(7) . .
C5 C6 C7 118.3(6) . .
C1 C6 C7 123.1(5) . .
C6 C7 C8 112.0(5) . .
C6 C7 H7A 109.2 . .
C8 C7 H7A 109.2 . .
C6 C7 H7B 109.2 . .
C8 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
C13 C8 C9 118.8(7) . .
C13 C8 C7 123.2(5) . .
C9 C8 C7 117.9(6) . .
C10 C9 C8 120.9(7) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
C9 C10 C11 121.7(6) . .
C9 C10 O5 118.4(6) . .
C11 C10 O5 119.8(7) . .
C10 C11 O7 120.6(6) . .
C10 C11 C12 117.8(7) . .
O7 C11 C12 121.4(7) . .
C13 C12 C11 121.9(7) . .
C13 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
C12 C13 C8 118.8(6) . .
C12 C13 C14 116.9(6) . .
C8 C13 C14 124.2(6) . .
C13 C14 C15 112.3(5) . .
C13 C14 H14A 109.1 . .
C15 C14 H14A 109.1 . .
C13 C14 H14B 109.1 . .
C15 C14 H14B 109.1 . .
H14A C14 H14B 107.9 . .
C20 C15 C16 118.1(5) . .
C20 C15 C14 123.9(5) . .
C16 C15 C14 117.9(5) . .
C17 C16 C15 121.1(6) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C16 C17 C18 120.7(6) . .
C16 C17 O9 118.2(6) . .
C18 C17 O9 121.2(6) . .
C19 C18 C17 120.6(6) . .
C19 C18 O11 122.3(6) . .
C17 C18 O11 117.1(6) . .
C18 C19 C20 119.6(6) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
C15 C20 C19 120.0(6) . .
C15 C20 C21 123.4(5) . .
C19 C20 C21 116.6(6) . .
C1 C21 C20 111.3(5) . .
C1 C21 H21A 109.4 . .
C20 C21 H21A 109.4 . .
C1 C21 H21B 109.4 . .
C20 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
O2 C22 O1 122.0(8) . .
O2 C22 C23 125.4(8) . .
O1 C22 C23 112.3(8) . .
C27 C23 C24 121.9(9) . .
C27 C23 C22 122.4(8) . .
C24 C23 C22 115.7(9) . .
C25 C24 C23 116.5(10) . .
C25 C24 H24 121.8 . .
C23 C24 H24 121.8 . .
C24 C25 N1 123.9(9) . .
C24 C25 H25 118.1 . .
N1 C25 H25 118.1 . .
N1 C26 C27 123.1(10) . .
N1 C26 H26 118.5 . .
C27 C26 H26 118.5 . .
C23 C27 C26 118.9(9) . .
C23 C27 H27 120.5 . .
C26 C27 H27 120.5 . .
O4 C28 O3 125.3(8) . .
O4 C28 C29 124.4(8) . .
O3 C28 C29 109.8(7) . .
C33 C29 C30 119.5(8) . .
C33 C29 C28 122.9(8) . .
C30 C29 C28 117.5(9) . .
C31 C30 C29 116.9(9) . .
C31 C30 H30 121.6 . .
C29 C30 H30 121.6 . .
N2 C31 C30 126.5(9) . .
N2 C31 H31 116.8 . .
C30 C31 H31 116.8 . .
N2 C32 C33 123.9(9) . .
N2 C32 H32 118.0 . .
C33 C32 H32 118.0 . .
C29 C33 C32 117.3(8) . .
C29 C33 H33 121.4 . .
C32 C33 H33 121.4 . .
O6 C34 O5 120.9(7) . .
O6 C34 C35 128.5(8) . .
O5 C34 C35 110.4(8) . .
C36 C35 C39 121.2(8) . .
C36 C35 C34 116.7(9) . .
C39 C35 C34 122.1(8) . .
C35 C36 C37 117.7(11) . .
C35 C36 H36 121.2 . .
C37 C36 H36 121.2 . .
N3 C37 C36 123.7(9) . .
N3 C37 H37 118.2 . .
C36 C37 H37 118.2 . .
N3 C38 C39 119.6(9) . .
N3 C38 H38 120.2 . .
C39 C38 H38 120.2 . .
C35 C39 C38 118.1(8) . .
C35 C39 H39 121.0 . .
C38 C39 H39 121.0 . .
O8 C40 O7 121.2(9) . .
O8 C40 C41 127.8(9) . .
O7 C40 C41 110.8(7) . .
C45 C41 C42 118.5(9) . .
C45 C41 C40 123.7(8) . .
C42 C41 C40 117.7(8) . .
C43 C42 C41 120.6(10) . .
C43 C42 H42 119.7 . .
C41 C42 H42 119.7 . .
N4 C43 C42 119.4(11) . .
N4 C43 H43 120.3 . .
C42 C43 H43 120.3 . .
N4 C44 C45 120.8(8) . .
N4 C44 H44 119.6 . .
C45 C44 H44 119.6 . .
C41 C45 C44 117.4(8) . .
C41 C45 H45 121.3 . .
C44 C45 H45 121.3 . .
O10 C46 O9 121.4(6) . .
O10 C46 C47 125.3(6) . .
O9 C46 C47 113.2(6) . .
C48 C47 C51 122.8(7) . .
C48 C47 C46 120.2(7) . .
C51 C47 C46 116.9(7) . .
C47 C48 C49 116.3(7) . .
C47 C48 H48 121.8 . .
C49 C48 H48 121.8 . .
N5 C49 C48 123.8(8) . .
N5 C49 H49 118.1 . .
C48 C49 H49 118.1 . .
N5 C50 C51 123.0(8) . .
N5 C50 H50 118.5 . .
C51 C50 H50 118.5 . .
C47 C51 C50 116.7(9) . .
C47 C51 H51 121.6 . .
C50 C51 H51 121.6 . .
O12 C52 O11 123.1(6) . .
O12 C52 C53 126.2(7) . .
O11 C52 C53 110.6(6) . .
C54 C53 C57 120.4(8) . .
C54 C53 C52 123.1(8) . .
C57 C53 C52 116.6(7) . .
C53 C54 C55 116.6(8) . .
C53 C54 H54 121.7 . .
C55 C54 H54 121.7 . .
N6 C55 C54 125.6(8) . .
N6 C55 H55 117.2 . .
C54 C55 H55 117.2 . .
N6 C56 C57 122.4(8) . .
N6 C56 H56 118.8 . .
C57 C56 H56 118.8 . .
C56 C57 C53 117.2(8) . .
C56 C57 H57 121.4 . .
C53 C57 H57 121.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co2 N5 2.144(7) 4_545
Co2 N2 2.154(7) 2_655
Co2 N6 2.161(6) .
Co2 N3 2.164(6) 3_445
Co2 I3 2.349(6) .
Co2 I4 2.370(6) .
Co1 N1 2.137(9) .
Co1 N1 2.137(9) 2_655
Co1 N4 2.183(8) 2_645
Co1 N4 2.183(8) 1_545
Co1 I13 2.382(7) 2_655
Co1 O13 2.382(7) 2_655
Co1 O13 2.383(7) .
O1 C22 1.350(10) .
O1 C3 1.368(9) .
O2 C22 1.226(11) .
O3 C28 1.353(11) .
O3 C4 1.408(8) .
O4 C28 1.174(10) .
O5 C34 1.384(11) .
O5 C10 1.419(8) .
O6 C34 1.205(11) .
O7 C11 1.380(9) .
O7 C40 1.385(10) .
O8 C40 1.227(10) .
O9 C46 1.349(8) .
O9 C17 1.429(8) .
O10 C46 1.244(9) .
O11 C52 1.370(9) .
O11 C18 1.435(7) .
O12 C52 1.206(9) .
N1 C26 1.345(12) .
N1 C25 1.399(14) .
N2 C32 1.307(13) .
N2 C31 1.333(12) .
N2 Co2 2.154(7) 2_655
N3 C38 1.346(12) .
N3 C37 1.350(13) .
N3 Co2 2.164(6) 3
N4 C44 1.276(12) .
N4 C43 1.347(13) .
N4 Co1 2.183(8) 1_565
N5 C49 1.331(11) .
N5 C50 1.362(12) .
N5 Co2 2.145(7) 4
N6 C55 1.310(11) .
N6 C56 1.355(11) .
C1 C2 1.385(10) .
C1 C6 1.437(10) .
C1 C21 1.503(9) .
C2 C3 1.401(9) .
C2 H2 0.9500 .
C3 C4 1.410(11) .
C4 C5 1.355(11) .
C5 C6 1.409(9) .
C5 H5 0.9500 .
C6 C7 1.497(10) .
C7 C8 1.528(10) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C13 1.404(9) .
C8 C9 1.408(9) .
C9 C10 1.362(11) .
C9 H9 0.9500 .
C10 C11 1.369(11) .
C11 C12 1.413(9) .
C12 C13 1.382(10) .
C12 H12 0.9500 .
C13 C14 1.491(8) .
C14 C15 1.526(8) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C20 1.383(9) .
C15 C16 1.391(9) .
C16 C17 1.346(9) .
C16 H16 0.9500 .
C17 C18 1.380(10) .
C18 C19 1.336(9) .
C19 C20 1.416(8) .
C19 H19 0.9500 .
C20 C21 1.540(9) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.496(13) .
C23 C27 1.337(14) .
C23 C24 1.394(12) .
C24 C25 1.351(14) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.373(14) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.494(12) .
C29 C33 1.362(12) .
C29 C30 1.398(14) .
C30 C31 1.366(12) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C33 1.435(11) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.458(11) .
C35 C36 1.334(13) .
C35 C39 1.418(13) .
C36 C37 1.392(13) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C39 1.430(12) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.451(13) .
C41 C45 1.356(12) .
C41 C42 1.429(13) .
C42 C43 1.358(15) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 C45 1.470(13) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C47 1.476(10) .
C47 C48 1.366(11) .
C47 C51 1.368(12) .
C48 C49 1.401(10) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C50 C51 1.393(11) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 C53 1.483(10) .
C53 C54 1.375(12) .
C53 C57 1.413(12) .
C54 C55 1.376(11) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C56 C57 1.385(12) .
C56 H56 0.9500 .
C57 H57 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N1 Co1 N1 C26 45.7(7) 2_655
N4 Co1 N1 C26 110(6) 2_645
N4 Co1 N1 C26 -131.5(9) 1_545
I13 Co1 N1 C26 137.4(9) 2_655
O13 Co1 N1 C26 137.4(9) 2_655
O13 Co1 N1 C26 -43.4(9) .
N1 Co1 N1 C25 -131.4(10) 2_655
N4 Co1 N1 C25 -67(6) 2_645
N4 Co1 N1 C25 51.5(9) 1_545
I13 Co1 N1 C25 -39.6(9) 2_655
O13 Co1 N1 C25 -39.6(9) 2_655
O13 Co1 N1 C25 139.6(9) .
N5 Co2 N6 C55 150(4) 4_545
N2 Co2 N6 C55 39.2(9) 2_655
N3 Co2 N6 C55 -137.8(9) 3_445
I3 Co2 N6 C55 131.4(8) .
I4 Co2 N6 C55 -49.0(9) .
N5 Co2 N6 C56 -28(5) 4_545
N2 Co2 N6 C56 -138.8(8) 2_655
N3 Co2 N6 C56 44.1(8) 3_445
I3 Co2 N6 C56 -46.6(8) .
I4 Co2 N6 C56 132.9(7) .
C6 C1 C2 C3 1.4(11) .
C21 C1 C2 C3 178.2(6) .
C22 O1 C3 C2 -123.5(8) .
C22 O1 C3 C4 64.9(10) .
C1 C2 C3 O1 -173.6(7) .
C1 C2 C3 C4 -1.7(11) .
C28 O3 C4 C5 56.8(11) .
C28 O3 C4 C3 -129.0(9) .
O1 C3 C4 C5 172.7(7) .
C2 C3 C4 C5 1.0(11) .
O1 C3 C4 O3 -1.6(11) .
C2 C3 C4 O3 -173.2(6) .
O3 C4 C5 C6 173.7(6) .
C3 C4 C5 C6 -0.1(11) .
C4 C5 C6 C1 -0.2(10) .
C4 C5 C6 C7 -178.5(6) .
C2 C1 C6 C5 -0.5(10) .
C21 C1 C6 C5 -177.1(6) .
C2 C1 C6 C7 177.7(6) .
C21 C1 C6 C7 1.1(10) .
C5 C6 C7 C8 82.0(7) .
C1 C6 C7 C8 -96.2(7) .
C6 C7 C8 C13 95.7(7) .
C6 C7 C8 C9 -80.9(7) .
C13 C8 C9 C10 0.2(11) .
C7 C8 C9 C10 176.9(7) .
C8 C9 C10 C11 0.3(12) .
C8 C9 C10 O5 -177.3(7) .
C34 O5 C10 C9 -121.4(9) .
C34 O5 C10 C11 60.9(10) .
C9 C10 C11 O7 -177.0(7) .
O5 C10 C11 O7 0.6(12) .
C9 C10 C11 C12 -1.0(12) .
O5 C10 C11 C12 176.6(6) .
C40 O7 C11 C10 -125.5(9) .
C40 O7 C11 C12 58.7(10) .
C10 C11 C12 C13 1.1(11) .
O7 C11 C12 C13 177.1(6) .
C11 C12 C13 C8 -0.6(10) .
C11 C12 C13 C14 -177.4(6) .
C9 C8 C13 C12 -0.1(9) .
C7 C8 C13 C12 -176.6(6) .
C9 C8 C13 C14 176.4(6) .
C7 C8 C13 C14 -0.1(10) .
C12 C13 C14 C15 82.3(7) .
C8 C13 C14 C15 -94.3(7) .
C13 C14 C15 C20 94.4(7) .
C13 C14 C15 C16 -83.4(6) .
C20 C15 C16 C17 -1.5(8) .
C14 C15 C16 C17 176.5(5) .
C15 C16 C17 C18 1.3(9) .
C15 C16 C17 O9 -177.2(5) .
C46 O9 C17 C16 -114.4(7) .
C46 O9 C17 C18 67.2(8) .
C16 C17 C18 C19 -0.4(9) .
O9 C17 C18 C19 178.0(5) .
C16 C17 C18 O11 -178.4(5) .
O9 C17 C18 O11 0.0(8) .
C52 O11 C18 C19 56.0(8) .
C52 O11 C18 C17 -126.0(7) .
C17 C18 C19 C20 -0.3(8) .
O11 C18 C19 C20 177.6(5) .
C16 C15 C20 C19 0.8(8) .
C14 C15 C20 C19 -177.1(5) .
C16 C15 C20 C21 179.0(5) .
C14 C15 C20 C21 1.1(8) .
C18 C19 C20 C15 0.1(8) .
C18 C19 C20 C21 -178.2(5) .
C2 C1 C21 C20 -81.5(8) .
C6 C1 C21 C20 95.1(7) .
C15 C20 C21 C1 -97.3(7) .
C19 C20 C21 C1 81.0(7) .
C3 O1 C22 O2 1.9(14) .
C3 O1 C22 C23 175.2(7) .
O2 C22 C23 C27 161.8(11) .
O1 C22 C23 C27 -11.3(14) .
O2 C22 C23 C24 -19.6(15) .
O1 C22 C23 C24 167.3(9) .
C27 C23 C24 C25 1.4(17) .
C22 C23 C24 C25 -177.3(11) .
C23 C24 C25 N1 -2.4(19) .
C26 N1 C25 C24 2.7(18) .
Co1 N1 C25 C24 -180.0(10) .
C25 N1 C26 C27 -2.0(16) .
Co1 N1 C26 C27 -179.1(8) .
C24 C23 C27 C26 -0.7(16) .
C22 C23 C27 C26 177.8(10) .
N1 C26 C27 C23 1.1(17) .
C4 O3 C28 O4 8.8(17) .
C4 O3 C28 C29 -179.0(8) .
O4 C28 C29 C33 158.0(13) .
O3 C28 C29 C33 -14.4(15) .
O4 C28 C29 C30 -26.6(19) .
O3 C28 C29 C30 161.1(10) .
C33 C29 C30 C31 -1.5(17) .
C28 C29 C30 C31 -177.1(11) .
C32 N2 C31 C30 -3.1(19) .
Co2 N2 C31 C30 178.8(10) 2_655
C29 C30 C31 N2 0(2) .
C31 N2 C32 C33 6.8(16) .
Co2 N2 C32 C33 -175.2(8) 2_655
C30 C29 C33 C32 4.8(16) .
C28 C29 C33 C32 -179.8(10) .
N2 C32 C33 C29 -7.9(16) .
C10 O5 C34 O6 3.7(13) .
C10 O5 C34 C35 179.3(7) .
O6 C34 C35 C36 -17.9(16) .
O5 C34 C35 C36 166.9(9) .
O6 C34 C35 C39 162.4(11) .
O5 C34 C35 C39 -12.7(13) .
C39 C35 C36 C37 3.7(17) .
C34 C35 C36 C37 -176.0(10) .
C38 N3 C37 C36 6.0(15) .
Co2 N3 C37 C36 -178.5(9) 3
C35 C36 C37 N3 -6.9(17) .
C37 N3 C38 C39 -1.8(14) .
Co2 N3 C38 C39 -177.3(7) 3
C36 C35 C39 C38 0.1(15) .
C34 C35 C39 C38 179.7(9) .
N3 C38 C39 C35 -1.1(14) .
C11 O7 C40 O8 6.1(12) .
C11 O7 C40 C41 -178.0(7) .
O8 C40 C41 C45 157.3(11) .
O7 C40 C41 C45 -18.2(14) .
O8 C40 C41 C42 -26.8(16) .
O7 C40 C41 C42 157.7(9) .
C45 C41 C42 C43 -2.2(19) .
C40 C41 C42 C43 -178.3(12) .
C44 N4 C43 C42 4(2) .
Co1 N4 C43 C42 178.8(11) 1_565
C41 C42 C43 N4 -1(2) .
C43 N4 C44 C45 -3.0(19) .
Co1 N4 C44 C45 -177.4(8) 1_565
C42 C41 C45 C44 3.2(16) .
C40 C41 C45 C44 179.0(10) .
N4 C44 C45 C41 -0.8(18) .
C17 O9 C46 O10 -1.4(10) .
C17 O9 C46 C47 177.6(6) .
O10 C46 C47 C48 163.9(8) .
O9 C46 C47 C48 -15.0(11) .
O10 C46 C47 C51 -17.3(13) .
O9 C46 C47 C51 163.8(8) .
C51 C47 C48 C49 2.2(14) .
C46 C47 C48 C49 -179.1(7) .
C50 N5 C49 C48 1.7(14) .
Co2 N5 C49 C48 -176.5(7) 4
C47 C48 C49 N5 -3.0(14) .
C49 N5 C50 C51 0.6(15) .
Co2 N5 C50 C51 178.8(8) 4
C48 C47 C51 C50 -0.1(15) .
C46 C47 C51 C50 -178.9(8) .
N5 C50 C51 C47 -1.3(16) .
C18 O11 C52 O12 5.4(11) .
C18 O11 C52 C53 -178.3(7) .
O12 C52 C53 C54 157.2(10) .
O11 C52 C53 C54 -19.0(12) .
O12 C52 C53 C57 -21.5(14) .
O11 C52 C53 C57 162.2(8) .
C57 C53 C54 C55 -1.8(14) .
C52 C53 C54 C55 179.5(9) .
C56 N6 C55 C54 1.8(16) .
Co2 N6 C55 C54 -176.3(8) .
C53 C54 C55 N6 0.7(16) .
C55 N6 C56 C57 -3.2(16) .
Co2 N6 C56 C57 175.0(8) .
N6 C56 C57 C53 2.1(16) .
C54 C53 C57 C56 0.4(15) .
C52 C53 C57 C56 179.3(9) .
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 -0.005 0.361 -0.013 13176 3761 ' '
