#------------------------------------------------------------------------------
#$Date: 2016-02-04 01:40:30 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175504 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/45/4344572.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_4344572
loop_
_publ_author_name
'Shen, Fuxing'
'Huang, Wei'
'Wu, Dayu'
'Zheng, Zhe'
'Huang, Xing-Cai'
'Sato, Osamu'
_publ_section_title
;
 Redox Modulation of Spin Crossover within a Cobalt Metallogrid.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              902
_journal_page_last               908
_journal_paper_doi               10.1021/acs.inorgchem.5b02442
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'C80 H80 Br8 Co4 N32, 8(Cl O4), 2(C2 H3 N), C O, 5(O)'
_chemical_formula_sum            'C85 H86 Br8 Cl8 Co4 N34 O38'
_chemical_formula_weight         3350.47
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.637(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.917(5)
_cell_length_b                   28.880(6)
_cell_length_c                   22.603(5)
_cell_measurement_reflns_used    4417
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.369
_cell_measurement_theta_min      2.232
_cell_volume                     14238(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_av_unetI/netI     0.1501
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45561
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.456
_diffrn_reflns_theta_min         1.170
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.933
_exptl_absorpt_correction_T_max  0.427
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       block
_exptl_crystal_F_000             6648
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.290
_refine_diff_density_max         1.992
_refine_diff_density_min         -2.142
_refine_diff_density_rms         0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         15902
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1914
_refine_ls_R_factor_gt           0.1113
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1400P)²+380.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2873
_refine_ls_wR_factor_ref         0.3339
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8348
_reflns_number_total             15902
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02442_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-Scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        14237(5)
_cod_database_code               4344572
_shelx_shelxl_version_number     2014/7
_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   0.418
_shelx_estimated_absorpt_t_max   0.483
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 0.34214(4) 0.20504(3) 0.76344(3) 0.0263(2) Uani 1 1 d . . . . .
Cl1 Cl 0.54409(11) -0.15421(9) 0.91723(10) 0.0628(6) Uiso 1 1 d . . . . .
C1 C 0.3487(3) -0.1430(2) 0.8292(2) 0.0243(15) Uani 1 1 d . . . . .
C2 C 0.3577(3) -0.1800(2) 0.8677(3) 0.0367(19) Uani 1 1 d . . . . .
H2A H 0.3534 -0.2104 0.8544 0.044 Uiso 1 1 calc R U . . .
C3 C 0.3734(3) -0.1697(2) 0.9266(3) 0.0354(18) Uani 1 1 d . . . . .
H3A H 0.3776 -0.1935 0.9544 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3830(3) -0.1249(2) 0.9450(3) 0.0326(17) Uani 1 1 d . . . . .
H4A H 0.3956 -0.1179 0.9845 0.039 Uiso 1 1 calc R U . . .
C5 C 0.3731(3) -0.0902(2) 0.9025(3) 0.0273(16) Uani 1 1 d . . . . .
C6 C 0.4251(3) -0.0328(2) 0.9715(3) 0.0290(16) Uani 1 1 d . . . . .
H6A H 0.4422 -0.0025 0.9673 0.044 Uiso 1 1 calc R U . . .
H6B H 0.4575 -0.0554 0.9750 0.044 Uiso 1 1 calc R U . . .
H6C H 0.4035 -0.0337 1.0064 0.044 Uiso 1 1 calc R U . . .
C7 C 0.3590(3) 0.0548(2) 0.9437(3) 0.0295(16) Uani 1 1 d . . . . .
H7A H 0.3487 0.0324 0.9725 0.044 Uiso 1 1 calc R U . . .
H7B H 0.3283 0.0786 0.9400 0.044 Uiso 1 1 calc R U . . .
H7C H 0.3981 0.0683 0.9565 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3620(3) 0.0318(2) 0.8852(2) 0.0213(14) Uani 1 1 d . . . . .
C9 C 0.3496(3) 0.0590(2) 0.8297(2) 0.0239(15) Uani 1 1 d . . . . .
C10 C 0.3484(3) 0.1070(2) 0.8288(3) 0.0290(16) Uani 1 1 d . . . . .
H10A H 0.3548 0.1230 0.8646 0.035 Uiso 1 1 calc R U . . .
C11 C 0.3272(3) 0.0587(2) 0.7280(3) 0.0266(16) Uani 1 1 d . . . . .
H11A H 0.3200 0.0427 0.6923 0.032 Uiso 1 1 calc R U . . .
C12 C 0.3247(3) 0.1074(2) 0.7274(2) 0.0230(15) Uani 1 1 d . . . . .
C13 C 0.3106(3) 0.1337(2) 0.6717(3) 0.0288(16) Uani 1 1 d . . . . .
C14 C 0.2823(4) 0.1087(3) 0.6177(3) 0.048(2) Uani 1 1 d . . . . .
H14A H 0.2802 0.0762 0.6262 0.072 Uiso 1 1 calc R U . . .
H14B H 0.2417 0.1204 0.6071 0.072 Uiso 1 1 calc R U . . .
H14C H 0.3068 0.1134 0.5853 0.072 Uiso 1 1 calc R U . . .
C15 C 0.3299(4) 0.1966(2) 0.5722(3) 0.042(2) Uani 1 1 d . . . . .
H15A H 0.3206 0.2224 0.5461 0.062 Uiso 1 1 calc R U . . .
H15B H 0.3729 0.1899 0.5742 0.062 Uiso 1 1 calc R U . . .
H15C H 0.3070 0.1700 0.5573 0.062 Uiso 1 1 calc R U . . .
C16 C 0.3136(3) 0.2549(2) 0.6495(3) 0.0309(17) Uani 1 1 d . . . . .
C17 C 0.3014(3) 0.2897(2) 0.6060(3) 0.0336(17) Uani 1 1 d . . . . .
H17A H 0.2929 0.2822 0.5660 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3025(4) 0.3351(3) 0.6246(3) 0.047(2) Uani 1 1 d . . . . .
H18A H 0.2937 0.3586 0.5970 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3168(4) 0.3461(2) 0.6841(3) 0.048(2) Uani 1 1 d . . . . .
H19A H 0.3195 0.3767 0.6972 0.058 Uiso 1 1 calc R U . . .
C20 C 0.3269(3) 0.3093(2) 0.7232(3) 0.0329(17) Uani 1 1 d . . . . .
C21 C 0.2096(4) 0.2219(2) 0.7975(3) 0.0418(19) Uani 1 1 d . . . . .
C22 C 0.1647(4) 0.2359(3) 0.8337(3) 0.058(2) Uani 1 1 d . . . . .
H22A H 0.1235 0.2378 0.8195 0.069 Uiso 1 1 calc R U . . .
C23 C 0.1848(4) 0.2466(4) 0.8906(4) 0.082(3) Uani 1 1 d . . . . .
H23A H 0.1566 0.2570 0.9158 0.098 Uiso 1 1 calc R U . . .
C24 C 0.2466(4) 0.2424(4) 0.9128(3) 0.076(3) Uani 1 1 d . . . . .
H24A H 0.2600 0.2496 0.9520 0.092 Uiso 1 1 calc R U . . .
C25 C 0.2867(4) 0.2272(3) 0.8734(3) 0.051(2) Uani 1 1 d . . . . .
C26 C 0.3612(6) 0.1999(4) 0.9557(4) 0.086(4) Uani 1 1 d . . . . .
H26A H 0.3930 0.1771 0.9548 0.128 Uiso 1 1 calc R U . . .
H26B H 0.3246 0.1854 0.9667 0.128 Uiso 1 1 calc R U . . .
H26C H 0.3741 0.2234 0.9842 0.128 Uiso 1 1 calc R U . . .
C27 C 0.4843(4) 0.2198(4) 0.9160(3) 0.074(4) Uani 1 1 d . . . . .
H27A H 0.4627 0.2375 0.9432 0.111 Uiso 1 1 calc R U . . .
H27B H 0.5214 0.2356 0.9089 0.111 Uiso 1 1 calc R U . . .
H27C H 0.4941 0.1899 0.9328 0.111 Uiso 1 1 calc R U . . .
C28 C 0.4447(3) 0.2142(2) 0.8585(3) 0.0332(18) Uani 1 1 d . . . . .
C29 C 0.4743(3) 0.2091(2) 0.8023(3) 0.0267(16) Uani 1 1 d . . . . .
C30 C 0.4629(3) 0.2074(2) 0.7001(3) 0.0300(17) Uani 1 1 d . . . . .
H30A H 0.4377 0.2061 0.6645 0.036 Uiso 1 1 calc R U . . .
C31 C 0.2032(3) -0.0333(2) 0.7939(3) 0.0308(16) Uani 1 1 d . . . . .
C32 C 0.1426(3) -0.0315(2) 0.7717(4) 0.043(2) Uani 1 1 d . . . . .
H32A H 0.1115 -0.0265 0.7960 0.052 Uiso 1 1 calc R U . . .
C33 C 0.1306(3) -0.0377(3) 0.7106(4) 0.048(2) Uani 1 1 d . . . . .
H33A H 0.0905 -0.0358 0.6931 0.058 Uiso 1 1 calc R U . . .
C34 C 0.1776(3) -0.0467(2) 0.6755(4) 0.042(2) Uani 1 1 d . . . . .
H34A H 0.1694 -0.0522 0.6350 0.050 Uiso 1 1 calc R U . . .
C35 C 0.2369(3) -0.0473(2) 0.7023(3) 0.0339(18) Uani 1 1 d . . . . .
C36 C 0.2779(4) -0.0857(3) 0.6161(3) 0.041(2) Uani 1 1 d . . . . .
H36A H 0.3111 -0.1076 0.6181 0.062 Uiso 1 1 calc R U . . .
H36B H 0.2775 -0.0681 0.5800 0.062 Uiso 1 1 calc R U . . .
H36C H 0.2398 -0.1020 0.6166 0.062 Uiso 1 1 calc R U . . .
C37 C 0.3917(3) -0.0352(2) 0.6052(2) 0.0299(16) Uani 1 1 d . . . . .
H37A H 0.3948 -0.0643 0.5851 0.045 Uiso 1 1 calc R U . . .
H37B H 0.4260 -0.0160 0.5981 0.045 Uiso 1 1 calc R U . . .
H37C H 0.3543 -0.0200 0.5905 0.045 Uiso 1 1 calc R U . . .
C38 C 0.3918(3) -0.0436(2) 0.6714(3) 0.0222(14) Uani 1 1 d . . . . .
C39 C 0.4486(3) -0.04142(18) 0.7116(2) 0.0192(14) Uani 1 1 d . . . . .
C40 C 0.4933(3) -0.0401(2) 0.8086(3) 0.0246(15) Uani 1 1 d . . . . .
H40A H 0.4898 -0.0390 0.8493 0.030 Uiso 1 1 calc R U . . .
C41 C 0.2073(2) 0.0259(3) 0.5295(4) 0.072(3) Uiso 1 1 d D . . . .
C42 C 0.1485(4) 0.0400(5) 0.5358(7) 0.144(6) Uiso 1 1 d D . . . .
H42A H 0.1209 0.0145 0.5278 0.216 Uiso 1 1 calc R U . . .
H42B H 0.1375 0.0647 0.5084 0.216 Uiso 1 1 calc R U . . .
H42C H 0.1461 0.0508 0.5757 0.216 Uiso 1 1 calc R U . . .
C43 C 0.5000 -0.2619(9) 0.7500 0.140(8) Uiso 1 2 d S . P . .
N1 N 0.3559(2) -0.09857(16) 0.8452(2) 0.0224(12) Uani 1 1 d . . . . .
N2 N 0.3834(3) -0.04319(18) 0.9201(2) 0.0276(13) Uani 1 1 d . . . . .
N3 N 0.3699(2) -0.01163(16) 0.87440(19) 0.0201(12) Uani 1 1 d . . . . .
N4 N 0.3398(2) 0.03482(18) 0.7784(2) 0.0245(13) Uani 1 1 d . . . . .
N5 N 0.3384(2) 0.13093(17) 0.7785(2) 0.0215(12) Uani 1 1 d . . . . .
N6 N 0.3214(2) 0.17768(16) 0.6782(2) 0.0237(12) Uani 1 1 d . . . . .
N7 N 0.3132(2) 0.20808(17) 0.6320(2) 0.0253(13) Uani 1 1 d . . . . .
N8 N 0.3251(2) 0.26454(17) 0.7076(2) 0.0269(13) Uani 1 1 d . . . . .
N9 N 0.2688(3) 0.21815(19) 0.8155(2) 0.0349(15) Uani 1 1 d . . . . .
N10 N 0.3482(3) 0.2220(3) 0.8934(2) 0.063(2) Uani 1 1 d . . . . .
N11 N 0.3862(3) 0.2152(2) 0.8489(2) 0.0392(16) Uani 1 1 d . . . . .
N12 N 0.4369(2) 0.20740(17) 0.7507(2) 0.0265(13) Uani 1 1 d . . . . .
N13 N 0.2506(3) -0.04077(18) 0.7621(2) 0.0320(15) Uani 1 1 d . . . . .
N14 N 0.2864(2) -0.05385(18) 0.6680(2) 0.0296(14) Uani 1 1 d . . . . .
N15 N 0.3434(2) -0.04927(17) 0.6989(2) 0.0225(12) Uani 1 1 d . . . . .
N16 N 0.4425(2) -0.04036(16) 0.77063(19) 0.0206(12) Uani 1 1 d . . . . .
N17 N 0.2584(2) 0.0173(3) 0.5232(4) 0.082(3) Uiso 1 1 d D . . . .
O1 O 0.5374(4) -0.1271(3) 0.9697(4) 0.099(3) Uiso 1 1 d . . . . .
O2 O 0.6035(4) -0.1564(3) 0.9038(4) 0.107(3) Uiso 1 1 d . . . . .
O3 O 0.5202(4) -0.1999(3) 0.9235(3) 0.087(2) Uiso 1 1 d . . . . .
O4 O 0.5071(3) -0.1302(3) 0.8691(3) 0.086(2) Uiso 1 1 d . . . . .
O5 O 0.5189(3) 0.1115(2) 0.6633(3) 0.0643(16) Uiso 1 1 d . . . . .
O6 O 0.4323(3) 0.1102(2) 0.5936(3) 0.0693(18) Uiso 1 1 d . . . . .
O7 O 0.4402(3) 0.0621(2) 0.6759(3) 0.0673(17) Uiso 1 1 d . . . . .
O8 O 0.5016(2) 0.04858(17) 0.5988(2) 0.0391(11) Uiso 1 1 d . . . . .
O9 O 0.1879(4) 0.2279(3) 0.5536(3) 0.090(2) Uiso 1 1 d . . . . .
O10 O 0.0937(4) 0.2098(3) 0.5063(3) 0.088(2) Uiso 1 1 d . . . . .
O11 O 0.1742(3) 0.1553(3) 0.5118(3) 0.0747(19) Uiso 1 1 d . . . . .
O12 O 0.1286(5) 0.1729(4) 0.5964(4) 0.123(3) Uiso 1 1 d . . . . .
O13 O -0.0143(6) 0.0079(5) 0.6722(2) 0.126(7) Uiso 0.5 1 d D . P . .
O14 O 0.0358(3) -0.0106(3) 0.5900(4) 0.168(9) Uiso 0.5 1 d D . P . .
O15 O -0.0709(3) -0.0091(3) 0.5821(5) 0.173(10) Uiso 0.5 1 d D . P . .
O16 O -0.0154(7) 0.05994(18) 0.5921(5) 0.266(17) Uiso 0.5 1 d D . P . .
O17 O 0.0127(10) -0.1902(9) 0.3924(10) 0.303(10) Uiso 1 1 d . . . . .
O18 O 0.5000 -0.2070(7) 0.7500 0.188(8) Uiso 1 2 d S . P . .
O19 O 0.4679(6) 0.3139(5) 0.6635(6) 0.067(3) Uiso 0.5 1 d . . P . .
O20 O 0.1687(9) 0.0822(7) 0.7444(8) 0.260(8) Uiso 1 1 d . . . . .
Br1 Br 0.18410(3) 0.20660(3) 0.71780(3) 0.03867(18) Uani 1 1 d . . . . .
Br3 Br 0.22203(3) -0.02677(3) 0.87743(3) 0.04229(19) Uani 1 1 d . . . . .
Br4 Br 0.32734(4) -0.15502(2) 0.74706(3) 0.03737(18) Uani 1 1 d . . . . .
Br6 Br 0.34693(4) 0.32359(3) 0.80469(3) 0.0448(2) Uani 1 1 d . . . . .
Co2 Co 0.34785(4) -0.03876(3) 0.78957(3) 0.02131(19) Uani 1 1 d . . . . .
Cl2 Cl 0.47350(7) 0.08366(6) 0.63270(7) 0.0313(3) Uiso 1 1 d . . . . .
Cl3 Cl 0.14433(11) 0.19073(8) 0.54221(10) 0.0584(5) Uiso 1 1 d . . . . .
Cl4 Cl -0.01683(19) 0.01254(14) 0.60950(18) 0.0845(16) Uiso 0.5 1 d D . P . .
Cl5 Cl 0.1477(2) -0.15249(15) 0.52349(19) 0.0498(17) Uiso 0.284(3) 1 d D . P A
1
O17A O 0.1256(5) -0.1235(3) 0.5681(3) 0.084(7) Uiso 0.284(3) 1 d D . P A 1
O18A O 0.1165(4) -0.1960(2) 0.5238(7) 0.150(14) Uiso 0.284(3) 1 d D . P A 1
O19B O 0.2119(2) -0.1599(5) 0.5333(7) 0.123(11) Uiso 0.284(3) 1 d D . P A 1
O19A O 0.1327(7) -0.1315(3) 0.4664(3) 0.118(11) Uiso 0.284(3) 1 d D . P A 1
Cl5A Cl 0.2035(2) -0.12735(17) 0.4529(2) 0.077(3) Uiso 0.216(3) 1 d D . P A 2
O17B O 0.2350(3) -0.1256(4) 0.4002(2) 0.010(3) Uiso 0.216(3) 1 d D . P A 2
O18B O 0.1858(6) -0.08155(19) 0.4682(5) 0.091(11) Uiso 0.216(3) 1 d D . P A 2
O19C O 0.2406(4) -0.1480(3) 0.5010(3) 0.083(10) Uiso 0.216(3) 1 d D . P A 2
O19D O 0.1488(3) -0.1544(3) 0.4406(7) 0.100(12) Uiso 0.216(3) 1 d D . P A 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'
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'
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'
Br Br -0.2901 2.4595 '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
N6 Co1 N11 160.4(2) . .
N6 Co1 N9 118.1(2) . .
N11 Co1 N9 76.7(2) . .
N6 Co1 N12 90.82(19) . .
N11 Co1 N12 75.6(2) . .
N9 Co1 N12 151.0(2) . .
N6 Co1 N8 75.55(19) . .
N11 Co1 N8 118.0(2) . .
N9 Co1 N8 94.9(2) . .
N12 Co1 N8 90.60(19) . .
N6 Co1 N5 76.30(18) . .
N11 Co1 N5 90.8(2) . .
N9 Co1 N5 92.7(2) . .
N12 Co1 N5 96.06(19) . .
N8 Co1 N5 151.14(18) . .
O2 Cl1 O3 110.1(5) . .
O2 Cl1 O1 112.6(5) . .
O3 Cl1 O1 110.6(5) . .
O2 Cl1 O4 109.0(5) . .
O3 Cl1 O4 109.2(5) . .
O1 Cl1 O4 105.1(5) . .
N1 C1 C2 124.6(5) . .
N1 C1 Br4 116.7(4) . .
C2 C1 Br4 118.7(5) . .
C3 C2 C1 116.7(6) . .
C3 C2 H2A 121.6 . .
C1 C2 H2A 121.6 . .
C4 C3 C2 121.0(6) . .
C4 C3 H3A 119.5 . .
C2 C3 H3A 119.5 . .
C3 C4 C5 117.5(6) . .
C3 C4 H4A 121.2 . .
C5 C4 H4A 121.2 . .
N1 C5 C4 123.4(6) . .
N1 C5 N2 117.6(5) . .
C4 C5 N2 118.9(5) . .
N2 C6 H6A 109.5 . .
N2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
N2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 H7A 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C8 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N3 C8 C9 111.7(5) . .
N3 C8 C7 128.4(5) . .
C9 C8 C7 119.7(5) . .
N4 C9 C10 120.2(5) . .
N4 C9 C8 116.8(5) . .
C10 C9 C8 122.9(5) . .
N5 C10 C9 122.1(5) . .
N5 C10 H10A 118.9 . .
C9 C10 H10A 118.9 . .
N4 C11 C12 121.8(5) . .
N4 C11 H11A 119.1 . .
C12 C11 H11A 119.1 . .
N5 C12 C11 119.5(5) . .
N5 C12 C13 118.7(6) . .
C11 C12 C13 121.8(5) . .
N6 C13 C12 112.7(5) . .
N6 C13 C14 128.4(6) . .
C12 C13 C14 118.7(6) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N7 C15 H15A 109.5 . .
N7 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N7 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N8 C16 N7 118.0(5) . .
N8 C16 C17 122.5(6) . .
N7 C16 C17 119.5(6) . .
C18 C17 C16 117.9(6) . .
C18 C17 H17A 121.1 . .
C16 C17 H17A 121.1 . .
C17 C18 C19 120.7(7) . .
C17 C18 H18A 119.6 . .
C19 C18 H18A 119.6 . .
C20 C19 C18 116.6(7) . .
C20 C19 H19A 121.7 . .
C18 C19 H19A 121.7 . .
N8 C20 C19 125.0(6) . .
N8 C20 Br6 117.7(5) . .
C19 C20 Br6 117.3(5) . .
N9 C21 C22 124.6(7) . .
N9 C21 Br1 117.5(5) . .
C22 C21 Br1 117.9(6) . .
C23 C22 C21 116.1(8) . .
C23 C22 H22A 122.0 . .
C21 C22 H22A 122.0 . .
C22 C23 C24 122.2(8) . .
C22 C23 H23A 118.9 . .
C24 C23 H23A 118.9 . .
C25 C24 C23 116.7(7) . .
C25 C24 H24A 121.7 . .
C23 C24 H24A 121.7 . .
N9 C25 C24 122.8(7) . .
N9 C25 N10 118.3(6) . .
C24 C25 N10 118.8(7) . .
N10 C26 H26A 109.5 . .
N10 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N10 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 H27A 109.5 . .
C28 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C28 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N11 C28 C29 111.8(5) . .
N11 C28 C27 129.0(6) . .
C29 C28 C27 119.1(7) . .
N12 C29 C30 118.9(5) . 2_656
N12 C29 C28 117.3(6) . .
C30 C29 C28 123.7(5) 2_656 .
N12 C30 C29 123.1(6) . 2_656
N12 C30 H30A 118.5 . .
C29 C30 H30A 118.5 2_656 .
N13 C31 C32 125.7(7) . .
N13 C31 Br3 116.4(5) . .
C32 C31 Br3 117.8(5) . .
C31 C32 C33 116.1(7) . .
C31 C32 H32A 122.0 . .
C33 C32 H32A 122.0 . .
C34 C33 C32 120.9(7) . .
C34 C33 H33A 119.6 . .
C32 C33 H33A 119.6 . .
C35 C34 C33 118.2(7) . .
C35 C34 H34A 120.9 . .
C33 C34 H34A 120.9 . .
N13 C35 C34 122.5(7) . .
N13 C35 N14 117.2(6) . .
C34 C35 N14 120.3(6) . .
N14 C36 H36A 109.5 . .
N14 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N14 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C38 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N15 C38 C39 113.3(5) . .
N15 C38 C37 125.0(5) . .
C39 C38 C37 121.5(5) . .
N16 C39 C40 120.2(5) . 2_656
N16 C39 C38 116.8(5) . .
C40 C39 C38 123.0(5) 2_656 .
N16 C40 C39 121.3(5) . 2_656
N16 C40 H40A 119.4 . .
C39 C40 H40A 119.4 2_656 .
N17 C41 C42 175.0(12) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C5 N1 C1 116.7(5) . .
C5 N1 Co2 115.1(4) . .
C1 N1 Co2 128.1(4) . .
N3 N2 C5 113.7(4) . .
N3 N2 C6 122.5(5) . .
C5 N2 C6 119.5(5) . .
C8 N3 N2 121.3(5) . .
C8 N3 Co2 121.1(4) . .
N2 N3 Co2 116.8(3) . .
C11 N4 C9 117.8(5) . .
C11 N4 Co2 128.2(4) . .
C9 N4 Co2 114.0(4) . .
C10 N5 C12 118.3(5) . .
C10 N5 Co1 129.8(4) . .
C12 N5 Co1 111.9(4) . .
C13 N6 N7 122.3(5) . .
C13 N6 Co1 119.7(4) . .
N7 N6 Co1 117.6(4) . .
N6 N7 C16 114.0(5) . .
N6 N7 C15 122.1(5) . .
C16 N7 C15 118.6(5) . .
C20 N8 C16 117.2(5) . .
C20 N8 Co1 128.2(4) . .
C16 N8 Co1 114.5(4) . .
C21 N9 C25 117.5(6) . .
C21 N9 Co1 128.2(5) . .
C25 N9 Co1 114.0(5) . .
N11 N10 C25 114.5(5) . .
N11 N10 C26 122.2(7) . .
C25 N10 C26 115.3(7) . .
C28 N11 N10 123.1(6) . .
C28 N11 Co1 121.1(4) . .
N10 N11 Co1 115.8(4) . .
C30 N12 C29 117.8(6) . .
C30 N12 Co1 128.6(4) . .
C29 N12 Co1 113.6(4) . .
C31 N13 C35 116.5(6) . .
C31 N13 Co2 129.6(4) . .
C35 N13 Co2 113.7(4) . .
N15 N14 C35 114.8(5) . .
N15 N14 C36 119.7(5) . .
C35 N14 C36 118.4(5) . .
C38 N15 N14 121.1(5) . .
C38 N15 Co2 119.9(4) . .
N14 N15 Co2 117.9(4) . .
C40 N16 C39 118.5(5) . .
C40 N16 Co2 128.9(4) . .
C39 N16 Co2 112.7(4) . .
N15 Co2 N3 162.31(19) . .
N15 Co2 N1 117.33(19) . .
N3 Co2 N1 76.34(18) . .
N15 Co2 N4 91.93(18) . .
N3 Co2 N4 75.20(18) . .
N1 Co2 N4 150.73(18) . .
N15 Co2 N16 75.66(18) . .
N3 Co2 N16 92.88(18) . .
N1 Co2 N16 94.25(18) . .
N4 Co2 N16 93.89(18) . .
N15 Co2 N13 76.3(2) . .
N3 Co2 N13 114.0(2) . .
N1 Co2 N13 99.77(19) . .
N4 Co2 N13 85.69(19) . .
N16 Co2 N13 151.88(19) . .
O5 Cl2 O7 107.4(4) . .
O5 Cl2 O6 111.8(4) . .
O7 Cl2 O6 109.0(4) . .
O5 Cl2 O8 110.1(3) . .
O7 Cl2 O8 109.4(4) . .
O6 Cl2 O8 109.1(3) . .
O12 Cl3 O10 113.3(5) . .
O12 Cl3 O11 108.7(5) . .
O10 Cl3 O11 111.9(4) . .
O12 Cl3 O9 109.4(5) . .
O10 Cl3 O9 106.2(5) . .
O11 Cl3 O9 107.1(5) . .
O13 Cl4 O16 111.5(7) . .
O13 Cl4 O15 110.0(7) . .
O16 Cl4 O15 110.0(7) . .
O13 Cl4 O14 107.9(7) . .
O16 Cl4 O14 108.7(7) . .
O15 Cl4 O14 108.7(5) . .
O19B Cl5 O17A 112.2(7) . .
O19B Cl5 O18A 109.5(7) . .
O17A Cl5 O18A 108.3(7) . .
O19B Cl5 O19A 109.9(8) . .
O17A Cl5 O19A 108.8(6) . .
O18A Cl5 O19A 107.9(7) . .
O19C Cl5A O18B 110.6(7) . .
O19C Cl5A O19D 108.9(7) . .
O18B Cl5A O19D 108.1(6) . .
O19C Cl5A O17B 111.3(6) . .
O18B Cl5A O17B 109.3(7) . .
O19D Cl5A O17B 108.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N6 2.090(5) .
Co1 N11 2.094(5) .
Co1 N9 2.117(6) .
Co1 N12 2.126(6) .
Co1 N8 2.144(5) .
Co1 N5 2.170(5) .
Cl1 O2 1.367(9) .
Cl1 O3 1.431(8) .
Cl1 O1 1.442(9) .
Cl1 O4 1.466(8) .
C1 N1 1.337(8) .
C1 C2 1.379(9) .
C1 Br4 1.902(6) .
C2 C3 1.375(9) .
C2 H2A 0.9300 .
C3 C4 1.369(9) .
C3 H3A 0.9300 .
C4 C5 1.390(8) .
C4 H4A 0.9300 .
C5 N1 1.335(7) .
C5 N2 1.427(8) .
C6 N2 1.437(8) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.487(8) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 N3 1.293(7) .
C8 C9 1.483(8) .
C9 N4 1.353(7) .
C9 C10 1.386(9) .
C10 N5 1.331(7) .
C10 H10A 0.9300 .
C11 N4 1.338(8) .
C11 C12 1.406(9) .
C11 H11A 0.9300 .
C12 N5 1.348(7) .
C12 C13 1.479(8) .
C13 N6 1.297(8) .
C13 C14 1.499(9) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 N7 1.472(8) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 N8 1.342(8) .
C16 N7 1.408(8) .
C16 C17 1.413(9) .
C17 C18 1.377(10) .
C17 H17A 0.9300 .
C18 C19 1.388(10) .
C18 H18A 0.9300 .
C19 C20 1.387(10) .
C19 H19A 0.9300 .
C20 N8 1.338(8) .
C20 Br6 1.896(6) .
C21 N9 1.325(9) .
C21 C22 1.399(11) .
C21 Br1 1.886(7) .
C22 C23 1.352(11) .
C22 H22A 0.9300 .
C23 C24 1.404(13) .
C23 H23A 0.9300 .
C24 C25 1.382(11) .
C24 H24A 0.9300 .
C25 N9 1.354(9) .
C25 N10 1.388(10) .
C26 N10 1.547(12) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.499(10) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 N11 1.278(9) .
C28 C29 1.490(9) .
C29 N12 1.357(8) .
C29 C30 1.383(10) 2_656
C30 N12 1.328(8) .
C30 C29 1.383(10) 2_656
C30 H30A 0.9300 .
C31 N13 1.336(9) .
C31 C32 1.374(9) .
C31 Br3 1.903(7) .
C32 C33 1.392(11) .
C32 H32A 0.9300 .
C33 C34 1.384(11) .
C33 H33A 0.9300 .
C34 C35 1.380(10) .
C34 H34A 0.9300 .
C35 N13 1.368(9) .
C35 N14 1.406(9) .
C36 N14 1.490(9) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.516(8) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 N15 1.290(8) .
C38 C39 1.468(8) .
C39 N16 1.354(7) .
C39 C40 1.395(9) 2_656
C40 N16 1.337(7) .
C40 C39 1.395(9) 2_656
C40 H40A 0.9300 .
C41 N17 1.170(6) .
C41 C42 1.371(9) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 O18 1.59(3) .
N1 Co2 2.133(5) .
N2 N3 1.387(6) .
N3 Co2 2.084(4) .
N4 Co2 2.145(5) .
N6 N7 1.363(7) .
N10 N11 1.382(8) .
N13 Co2 2.161(6) .
N14 N15 1.376(7) .
N15 Co2 2.066(5) .
N16 Co2 2.160(5) .
O5 Cl2 1.406(6) .
O6 Cl2 1.424(7) .
O7 Cl2 1.420(7) .
O8 Cl2 1.444(5) .
O9 Cl3 1.443(8) .
O10 Cl3 1.420(8) .
O11 Cl3 1.427(7) .
O12 Cl3 1.403(10) .
O13 Cl4 1.419(6) .
O14 Cl4 1.438(7) .
O15 Cl4 1.427(7) .
O16 Cl4 1.426(6) .
Cl5 O19B 1.419(6) .
Cl5 O17A 1.430(7) .
Cl5 O18A 1.432(6) .
Cl5 O19A 1.435(6) .
Cl5A O19C 1.423(7) .
Cl5A O18B 1.430(7) .
Cl5A O19D 1.436(7) .
Cl5A O17B 1.436(7) .
