#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:53:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179994 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/88/7028826.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_7028826
loop_
_publ_author_name
'Dey, Soumyajit'
'Rath, Sankar Prasad'
_publ_section_title
;
 Syn-anti conformational switching in an ethane-bridged Co(II)bisporphyrin
 induced by external stimuli: effects of inter-macrocyclic interactions,
 axial ligation and chemical and electrochemical oxidations.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2301
_journal_page_last               2314
_journal_paper_doi               10.1039/c3dt52784k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C76 H92 Cl6 Co2 I4 N8'
_chemical_formula_weight         1955.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.3920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.7397(7)
_cell_length_b                   18.4955(9)
_cell_length_c                   14.3836(7)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.6
_cell_volume                     3879.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27648
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.273
_exptl_absorpt_correction_T_max  0.8046
_exptl_absorpt_correction_T_min  0.7267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.178
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         7212
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0543
_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)+(0.0560P)²+16.2125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                5430
_reflns_number_total             7212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52784k.txt
_cod_data_source_block           12octa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7028826
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co1 Co 0.75688(5) 0.10712(4) 0.15214(5) 0.00794(19) Uani 1 1 d . . .
I1 I 0.79644(3) -0.02105(2) 0.20078(3) 0.01815(13) Uani 1 1 d . . .
I2 I 0.94052(3) -0.00144(3) 0.41681(4) 0.03436(16) Uani 1 1 d . . .
N1 N 0.7538(3) 0.0961(3) 0.0183(3) 0.0093(10) Uani 1 1 d . . .
N2 N 0.6239(3) 0.0972(3) 0.1382(3) 0.0105(11) Uani 1 1 d . . .
N3 N 0.7553(3) 0.1382(3) 0.2801(3) 0.0079(10) Uani 1 1 d . . .
N4 N 0.8856(3) 0.1327(3) 0.1594(3) 0.0099(11) Uani 1 1 d . . .
C1 C 0.8263(4) 0.0834(3) -0.0302(4) 0.0112(13) Uani 1 1 d . . .
C2 C 0.7941(4) 0.0855(3) -0.1319(4) 0.0136(13) Uani 1 1 d . . .
C3 C 0.7032(4) 0.0973(3) -0.1417(4) 0.0139(13) Uani 1 1 d . . .
C4 C 0.6771(4) 0.0994(3) -0.0507(4) 0.0112(13) Uani 1 1 d . . .
C5 C 0.5881(4) 0.0982(3) -0.0316(4) 0.0138(13) Uani 1 1 d . . .
H5A H 0.5405 0.0999 -0.0838 0.017 Uiso 1 1 calc R . .
C6 C 0.5624(4) 0.0946(3) 0.0555(4) 0.0106(13) Uani 1 1 d . . .
C7 C 0.4698(4) 0.0867(3) 0.0756(5) 0.0158(14) Uani 1 1 d . . .
C8 C 0.4751(4) 0.0811(3) 0.1694(4) 0.0138(13) Uani 1 1 d . . .
C9 C 0.5711(4) 0.0887(3) 0.2087(4) 0.0115(13) Uani 1 1 d . . .
C10 C 0.6038(4) 0.0971(3) 0.3026(4) 0.0141(13) Uani 1 1 d . . .
H10A H 0.5653 0.0828 0.3467 0.017 Uiso 1 1 calc R . .
C11 C 0.6884(4) 0.1248(3) 0.3367(4) 0.0105(13) Uani 1 1 d . . .
C12 C 0.7151(4) 0.1524(3) 0.4294(4) 0.0151(14) Uani 1 1 d . . .
C13 C 0.7963(4) 0.1862(3) 0.4301(4) 0.0129(13) Uani 1 1 d . . .
C14 C 0.8224(4) 0.1745(3) 0.3379(4) 0.0119(13) Uani 1 1 d . . .
C15 C 0.9075(4) 0.1900(3) 0.3141(4) 0.0142(13) Uani 1 1 d . . .
H15A H 0.9481 0.2186 0.3565 0.017 Uiso 1 1 calc R . .
C16 C 0.9376(4) 0.1670(3) 0.2331(4) 0.0117(13) Uani 1 1 d . . .
C17 C 1.0329(4) 0.1702(4) 0.2182(4) 0.0154(14) Uani 1 1 d . . .
C18 C 1.0382(4) 0.1341(3) 0.1363(4) 0.0137(13) Uani 1 1 d . . .
C19 C 0.9455(4) 0.1112(3) 0.0994(4) 0.0112(13) Uani 1 1 d . . .
C20 C 0.9166(4) 0.0781(3) 0.0128(4) 0.0134(13) Uani 1 1 d . . .
C21 C 0.8502(4) 0.0869(4) -0.2115(4) 0.0190(15) Uani 1 1 d . . .
H21A H 0.9155 0.0942 -0.1853 0.023 Uiso 1 1 calc R . .
H21B H 0.8305 0.1286 -0.2527 0.023 Uiso 1 1 calc R . .
C22 C 0.8416(5) 0.0181(4) -0.2707(5) 0.0281(17) Uani 1 1 d . . .
H22A H 0.8751 0.0241 -0.3242 0.042 Uiso 1 1 calc R . .
H22B H 0.7767 0.0088 -0.2937 0.042 Uiso 1 1 calc R . .
H22C H 0.8673 -0.0227 -0.2322 0.042 Uiso 1 1 calc R . .
C23 C 0.6394(4) 0.1146(4) -0.2300(4) 0.0191(15) Uani 1 1 d . . .
H23A H 0.5806 0.0890 -0.2293 0.023 Uiso 1 1 calc R . .
H23B H 0.6665 0.0972 -0.2850 0.023 Uiso 1 1 calc R . .
C24 C 0.6216(6) 0.1951(4) -0.2397(5) 0.0348(19) Uani 1 1 d . . .
H24A H 0.5767 0.2042 -0.2958 0.052 Uiso 1 1 calc R . .
H24B H 0.6790 0.2202 -0.2457 0.052 Uiso 1 1 calc R . .
H24C H 0.5975 0.2129 -0.1840 0.052 Uiso 1 1 calc R . .
C25 C 0.3873(4) 0.0895(4) 0.0015(5) 0.0187(15) Uani 1 1 d . . .
H25A H 0.3335 0.0707 0.0279 0.022 Uiso 1 1 calc R . .
H25B H 0.3975 0.0577 -0.0514 0.022 Uiso 1 1 calc R . .
C26 C 0.3667(4) 0.1660(4) -0.0353(5) 0.0276(17) Uani 1 1 d . . .
H26A H 0.3146 0.1649 -0.0861 0.041 Uiso 1 1 calc R . .
H26B H 0.4206 0.1856 -0.0592 0.041 Uiso 1 1 calc R . .
H26C H 0.3517 0.1968 0.0158 0.041 Uiso 1 1 calc R . .
C27 C 0.3990(4) 0.0785(4) 0.2284(5) 0.0251(17) Uani 1 1 d . . .
H27A H 0.4190 0.0491 0.2852 0.030 Uiso 1 1 calc R . .
H27B H 0.3450 0.0545 0.1923 0.030 Uiso 1 1 calc R . .
C28 C 0.3714(5) 0.1533(4) 0.2579(5) 0.0327(19) Uani 1 1 d . . .
H28A H 0.3245 0.1488 0.2992 0.049 Uiso 1 1 calc R . .
H28B H 0.3468 0.1813 0.2020 0.049 Uiso 1 1 calc R . .
H28C H 0.4252 0.1781 0.2915 0.049 Uiso 1 1 calc R . .
C29 C 0.6567(4) 0.1485(4) 0.5068(4) 0.0186(14) Uani 1 1 d . . .
H29A H 0.6967 0.1527 0.5682 0.022 Uiso 1 1 calc R . .
H29B H 0.6263 0.1007 0.5047 0.022 Uiso 1 1 calc R . .
C30 C 0.5843(5) 0.2073(4) 0.4996(5) 0.0273(17) Uani 1 1 d . . .
H30A H 0.5450 0.1999 0.5482 0.041 Uiso 1 1 calc R . .
H30B H 0.5469 0.2054 0.4374 0.041 Uiso 1 1 calc R . .
H30C H 0.6142 0.2547 0.5084 0.041 Uiso 1 1 calc R . .
C31 C 0.8510(4) 0.2261(4) 0.5082(4) 0.0199(15) Uani 1 1 d . . .
H31A H 0.8091 0.2457 0.5499 0.024 Uiso 1 1 calc R . .
H31B H 0.8817 0.2674 0.4821 0.024 Uiso 1 1 calc R . .
C32 C 0.9232(5) 0.1793(4) 0.5662(5) 0.0248(16) Uani 1 1 d . . .
H32A H 0.9524 0.2069 0.6207 0.037 Uiso 1 1 calc R . .
H32B H 0.9697 0.1650 0.5275 0.037 Uiso 1 1 calc R . .
H32C H 0.8941 0.1360 0.5878 0.037 Uiso 1 1 calc R . .
C33 C 1.1091(4) 0.2059(4) 0.2821(5) 0.0207(15) Uani 1 1 d . . .
H33A H 1.0945 0.2045 0.3471 0.025 Uiso 1 1 calc R . .
H33B H 1.1661 0.1778 0.2810 0.025 Uiso 1 1 calc R . .
C34 C 1.1258(6) 0.2817(5) 0.2570(6) 0.045(2) Uani 1 1 d . . .
H34A H 1.1771 0.3013 0.3009 0.068 Uiso 1 1 calc R . .
H34B H 1.0706 0.3105 0.2607 0.068 Uiso 1 1 calc R . .
H34C H 1.1409 0.2837 0.1929 0.068 Uiso 1 1 calc R . .
C35 C 1.1216(4) 0.1328(4) 0.0870(5) 0.0178(14) Uani 1 1 d . . .
H35A H 1.1289 0.0839 0.0613 0.021 Uiso 1 1 calc R . .
H35B H 1.1768 0.1434 0.1330 0.021 Uiso 1 1 calc R . .
C36 C 1.1147(5) 0.1879(4) 0.0071(5) 0.0248(16) Uani 1 1 d . . .
H36A H 1.1707 0.1863 -0.0220 0.037 Uiso 1 1 calc R . .
H36B H 1.1072 0.2365 0.0322 0.037 Uiso 1 1 calc R . .
H36C H 1.0617 0.1763 -0.0400 0.037 Uiso 1 1 calc R . .
C37 C 0.9831(4) 0.0313(3) -0.0326(4) 0.0144(13) Uani 1 1 d . . .
H37A H 1.0359 0.0609 -0.0453 0.017 Uiso 1 1 calc R . .
H37B H 0.9519 0.0121 -0.0933 0.017 Uiso 1 1 calc R . .
C1S C 0.6694(6) -0.0878(5) 0.4143(7) 0.052(2) Uani 1 1 d . A 1
H1SA H 0.7006 -0.0465 0.3870 0.062 Uiso 1 1 calc R A 1
Cl1 Cl 0.5777(3) -0.05633(19) 0.4643(4) 0.0749(15) Uani 0.762(3) 1 d P A 1
Cl2 Cl 0.7486(2) -0.1348(2) 0.4962(3) 0.0837(14) Uani 0.762(3) 1 d P A 1
Cl3 Cl 0.6262(3) -0.1505(2) 0.3233(3) 0.0747(12) Uani 0.762(3) 1 d P A 1
Cl1A Cl 0.6919(14) -0.0735(11) 0.3408(15) 0.034(6) Uiso 0.095(5) 1 d P B 2
Cl2A Cl 0.598(2) -0.100(2) 0.489(2) 0.072(10) Uiso 0.095(5) 1 d P B 2
Cl3A Cl 0.726(2) -0.1565(15) 0.410(2) 0.057(8) Uiso 0.095(5) 1 d P B 2
Cl1B Cl 0.7100(18) -0.0533(16) 0.5286(19) 0.105(9) Uiso 0.143(6) 1 d P C 3
Cl2B Cl 0.679(2) -0.1601(15) 0.369(2) 0.090(9) Uiso 0.143(6) 1 d P C 3
Cl3B Cl 0.556(2) -0.0664(18) 0.406(2) 0.099(11) Uiso 0.143(6) 1 d P C 3
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N1 Co1 N3 168.5(2) . .
N1 Co1 N4 87.69(19) . .
N3 Co1 N4 91.36(19) . .
N1 Co1 N2 90.6(2) . .
N3 Co1 N2 88.53(19) . .
N4 Co1 N2 170.9(2) . .
N1 Co1 I1 98.57(15) . .
N3 Co1 I1 92.88(14) . .
N4 Co1 I1 91.71(14) . .
N2 Co1 I1 97.42(15) . .
C1 N1 C4 104.8(5) . .
C1 N1 Co1 128.0(4) . .
C4 N1 Co1 127.2(4) . .
C9 N2 C6 105.0(4) . .
C9 N2 Co1 127.1(4) . .
C6 N2 Co1 127.8(4) . .
C14 N3 C11 104.0(5) . .
C14 N3 Co1 128.0(4) . .
C11 N3 Co1 127.8(4) . .
C16 N4 C19 106.3(5) . .
C16 N4 Co1 125.8(4) . .
C19 N4 Co1 127.2(4) . .
N1 C1 C20 123.4(5) . .
N1 C1 C2 109.7(5) . .
C20 C1 C2 126.5(5) . .
C3 C2 C1 106.3(5) . .
C3 C2 C21 124.4(6) . .
C1 C2 C21 128.6(5) . .
C2 C3 C4 107.9(5) . .
C2 C3 C23 128.0(6) . .
C4 C3 C23 123.7(5) . .
C5 C4 N1 123.7(5) . .
C5 C4 C3 125.3(5) . .
N1 C4 C3 110.8(5) . .
C6 C5 C4 125.8(6) . .
C6 C5 H5A 117.1 . .
C4 C5 H5A 117.1 . .
C5 C6 N2 123.5(5) . .
C5 C6 C7 126.0(5) . .
N2 C6 C7 110.5(5) . .
C8 C7 C6 106.9(5) . .
C8 C7 C25 129.8(6) . .
C6 C7 C25 123.2(6) . .
C7 C8 C9 107.1(5) . .
C7 C8 C27 129.1(6) . .
C9 C8 C27 123.3(6) . .
C10 C9 N2 123.8(5) . .
C10 C9 C8 125.1(5) . .
N2 C9 C8 110.4(5) . .
C11 C10 C9 124.4(6) . .
C11 C10 H10A 117.8 . .
C9 C10 H10A 117.8 . .
C10 C11 N3 122.9(5) . .
C10 C11 C12 125.5(5) . .
N3 C11 C12 111.1(5) . .
C13 C12 C11 107.2(5) . .
C13 C12 C29 128.2(6) . .
C11 C12 C29 124.3(6) . .
C12 C13 C14 106.1(5) . .
C12 C13 C31 128.3(6) . .
C14 C13 C31 125.5(5) . .
N3 C14 C15 123.6(5) . .
N3 C14 C13 111.4(5) . .
C15 C14 C13 124.7(5) . .
C16 C15 C14 124.4(6) . .
C16 C15 H15A 117.8 . .
C14 C15 H15A 117.8 . .
N4 C16 C15 125.9(5) . .
N4 C16 C17 110.4(5) . .
C15 C16 C17 123.5(5) . .
C18 C17 C16 106.6(5) . .
C18 C17 C33 127.8(6) . .
C16 C17 C33 125.6(6) . .
C17 C18 C19 106.8(5) . .
C17 C18 C35 124.5(6) . .
C19 C18 C35 127.6(6) . .
N4 C19 C20 122.9(5) . .
N4 C19 C18 109.8(5) . .
C20 C19 C18 127.0(5) . .
C1 C20 C19 121.0(5) . .
C1 C20 C37 118.9(5) . .
C19 C20 C37 120.0(5) . .
C2 C21 C22 113.5(6) . .
C2 C21 H21A 108.9 . .
C22 C21 H21A 108.9 . .
C2 C21 H21B 108.9 . .
C22 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C3 C23 C24 111.5(5) . .
C3 C23 H23A 109.3 . .
C24 C23 H23A 109.3 . .
C3 C23 H23B 109.3 . .
C24 C23 H23B 109.3 . .
H23A C23 H23B 108.0 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C7 C25 C26 112.3(5) . .
C7 C25 H25A 109.2 . .
C26 C25 H25A 109.2 . .
C7 C25 H25B 109.2 . .
C26 C25 H25B 109.2 . .
H25A C25 H25B 107.9 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C8 C27 C28 112.4(6) . .
C8 C27 H27A 109.1 . .
C28 C27 H27A 109.1 . .
C8 C27 H27B 109.1 . .
C28 C27 H27B 109.1 . .
H27A C27 H27B 107.9 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C12 C29 C30 112.8(5) . .
C12 C29 H29A 109.0 . .
C30 C29 H29A 109.0 . .
C12 C29 H29B 109.0 . .
C30 C29 H29B 109.0 . .
H29A C29 H29B 107.8 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C13 C31 C32 113.1(6) . .
C13 C31 H31A 108.9 . .
C32 C31 H31A 108.9 . .
C13 C31 H31B 108.9 . .
C32 C31 H31B 108.9 . .
H31A C31 H31B 107.8 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C17 113.9(6) . .
C34 C33 H33A 108.8 . .
C17 C33 H33A 108.8 . .
C34 C33 H33B 108.8 . .
C17 C33 H33B 108.8 . .
H33A C33 H33B 107.7 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C18 C35 C36 112.0(5) . .
C18 C35 H35A 109.2 . .
C36 C35 H35A 109.2 . .
C18 C35 H35B 109.2 . .
C36 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C20 C37 C37 109.8(6) . 3_755
C20 C37 H37A 109.7 . .
C37 C37 H37A 109.7 3_755 .
C20 C37 H37B 109.7 . .
C37 C37 H37B 109.7 3_755 .
H37A C37 H37B 108.2 . .
Cl1 C1S Cl2 111.8(6) . .
Cl1 C1S Cl3 107.9(6) . .
Cl2 C1S Cl3 107.3(5) . .
Cl1 C1S H1SA 109.9 . .
Cl2 C1S H1SA 109.9 . .
Cl3 C1S H1SA 109.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.930(5) .
Co1 N3 1.931(5) .
Co1 N4 1.943(5) .
Co1 N2 1.950(5) .
Co1 I1 2.5158(9) .
I2 I2 2.7530(11) 3_756
N1 C1 1.379(7) .
N1 C4 1.393(7) .
N2 C9 1.375(7) .
N2 C6 1.387(7) .
N3 C14 1.372(7) .
N3 C11 1.390(7) .
N4 C16 1.370(7) .
N4 C19 1.381(7) .
C1 C20 1.387(8) .
C1 C2 1.470(8) .
C2 C3 1.345(8) .
C2 C21 1.508(8) .
C3 C4 1.418(8) .
C3 C23 1.499(8) .
C4 C5 1.379(8) .
C5 C6 1.363(8) .
C5 H5A 0.9500 .
C6 C7 1.443(8) .
C7 C8 1.345(9) .
C7 C25 1.496(9) .
C8 C9 1.452(8) .
C8 C27 1.502(8) .
C9 C10 1.375(8) .
C10 C11 1.370(8) .
C10 H10A 0.9500 .
C11 C12 1.428(8) .
C12 C13 1.349(8) .
C12 C29 1.505(8) .
C13 C14 1.449(8) .
C13 C31 1.480(8) .
C14 C15 1.378(8) .
C15 C16 1.373(8) .
C15 H15A 0.9500 .
C16 C17 1.453(8) .
C17 C18 1.365(9) .
C17 C33 1.498(8) .
C18 C19 1.455(8) .
C18 C35 1.508(8) .
C19 C20 1.397(8) .
C20 C37 1.525(8) .
C21 C22 1.525(10) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.515(10) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.527(10) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.520(10) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.517(9) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.522(9) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.478(11) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.527(9) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C37 1.528(12) 3_755
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C1S Cl1 1.721(9) .
C1S Cl2 1.762(10) .
C1S Cl3 1.795(10) .
C1S H1SA 1.0000 .
Cl1A Cl3A 1.86(4) .
