#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:23:21 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181602 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/44/7224486.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_7224486
loop_
_publ_author_name
'Aulakh, Darpandeep'
'Nicoletta, Anthony P.'
'Varghese, Juby R.'
'Wriedt, Mario'
_publ_section_title
;
 The structural diversity and properties of nine new viologen based
 zwitterionic metal--organic frameworks
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2189
_journal_paper_doi               10.1039/C6CE00284F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C180 H204 Br2 Co4 N12 O81'
_chemical_formula_sum            'C180 H204 Br2 Co4 N12 O81'
_chemical_formula_weight         4227.08
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-12-07 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   35.0155(8)
_cell_length_b                   35.0155(8)
_cell_length_c                   27.5842(7)
_cell_measurement_reflns_used    89750
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.308
_cell_measurement_theta_min      1.996
_cell_volume                     29289.5(12)
_computing_cell_refinement       'APEX2 (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'APEX2 (Bruker, 2013)'
_computing_molecular_graphics    'SHELXP-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            89750
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_min         1.996
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 2014)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       block
_exptl_crystal_F_000             13164
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         16166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0492
_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)+(0.0683P)²+74.4202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11507
_reflns_number_total             16166
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00284f2.cif
_cod_data_source_block           da351
_cod_depositor_comments
'Adding full bibliography for 7224483--7224492.cif.'
_cod_original_cell_volume        29289.5(15)
_cod_database_code               7224486
_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   0.900
_shelx_estimated_absorpt_t_max   0.91
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.51022(2) 0.99531(2) 0.31057(2) 0.02159(8) Uani 1 1 d . . . . .
Co2 Co 0.6667 1.3333 1.02579(2) 0.02604(13) Uani 1 3 d S T P . .
Br1 Br 0.60997(3) 1.39071(3) 1.17109(3) 0.0459(2) Uani 0.3333 1 d . . P A 1
Br2 Br 0.6312(3) 1.3737(2) 1.16627(19) 0.189(3) Uani 0.1667 1 d . . P B 2
Br3 Br 0.5841(2) 1.4203(2) 1.1823(3) 0.191(2) Uiso 0.1667 1 d . . P C 3
O1 O 0.56000(5) 1.03632(6) 0.36029(6) 0.0273(4) Uani 1 1 d . . . . .
O2 O 0.57201(6) 1.10272(6) 0.33752(6) 0.0323(4) Uani 1 1 d . . . . .
O3 O 0.61320(6) 1.29633(6) 0.98065(6) 0.0308(4) Uani 1 1 d . . . . .
O4 O 0.59130(6) 1.22659(6) 1.00202(6) 0.0342(4) Uani 1 1 d . . . . .
N1 N 0.63856(6) 1.15800(7) 0.58346(7) 0.0262(4) Uani 1 1 d . . . . .
N2 N 0.50962(6) 1.18585(6) 0.75886(7) 0.0241(4) Uani 1 1 d . . . . .
C1 C 0.57476(8) 1.07662(8) 0.36705(8) 0.0252(5) Uani 1 1 d . . . . .
C2 C 0.59842(8) 1.09602(8) 0.41428(8) 0.0247(5) Uani 1 1 d . . . . .
C3 C 0.62538(9) 1.14127(9) 0.41862(9) 0.0311(5) Uani 1 1 d . . . . .
H3 H 0.6285 1.1599 0.3920 0.047 Uiso 1 1 calc R U . . .
C4 C 0.64783(9) 1.15960(9) 0.46148(9) 0.0325(6) Uani 1 1 d . . . . .
H4 H 0.6664 1.1906 0.4640 0.049 Uiso 1 1 calc R U . . .
C5 C 0.64321(8) 1.13273(8) 0.50072(8) 0.0267(5) Uani 1 1 d . . . . .
C6 C 0.61592(8) 1.08732(8) 0.49641(8) 0.0276(5) Uani 1 1 d . . . . .
H6 H 0.6124 1.0687 0.5231 0.041 Uiso 1 1 calc R U . . .
C7 C 0.59378(8) 1.06896(8) 0.45330(8) 0.0267(5) Uani 1 1 d . . . . .
H7 H 0.5755 1.0379 0.4505 0.040 Uiso 1 1 calc R U . . .
C8 C 0.66774(8) 1.15318(9) 0.54730(9) 0.0306(5) Uani 1 1 d . . . . .
H8A H 0.6788 1.1344 0.5612 0.046 Uiso 1 1 calc R U . . .
H8B H 0.6935 1.1825 0.5403 0.046 Uiso 1 1 calc R U . . .
C9 C 0.62642(9) 1.18854(8) 0.57656(9) 0.0319(6) Uani 1 1 d . . . . .
H9 H 0.6365 1.2069 0.5487 0.048 Uiso 1 1 calc R U . . .
C10 C 0.59976(9) 1.19352(8) 0.60923(9) 0.0305(5) Uani 1 1 d . . . . .
H10 H 0.5915 1.2153 0.6039 0.046 Uiso 1 1 calc R U . . .
C11 C 0.58465(7) 1.16682(7) 0.65029(8) 0.0225(5) Uani 1 1 d . . . . .
C12 C 0.59750(8) 1.13537(8) 0.65604(9) 0.0276(5) Uani 1 1 d . . . . .
H12 H 0.5875 1.1163 0.6834 0.041 Uiso 1 1 calc R U . . .
C13 C 0.62447(8) 1.13171(8) 0.62248(9) 0.0288(5) Uani 1 1 d . . . . .
H13 H 0.6332 1.1103 0.6270 0.043 Uiso 1 1 calc R U . . .
C14 C 0.55702(8) 1.17228(7) 0.68738(8) 0.0225(5) Uani 1 1 d . . . . .
C15 C 0.54682(8) 1.20602(8) 0.68385(9) 0.0288(5) Uani 1 1 d . . . . .
H15 H 0.5563 1.2249 0.6564 0.043 Uiso 1 1 calc R U . . .
C16 C 0.52324(8) 1.21210(8) 0.71972(9) 0.0285(5) Uani 1 1 d . . . . .
H16 H 0.5165 1.2351 0.7168 0.043 Uiso 1 1 calc R U . . .
C17 C 0.51797(8) 1.15241(8) 0.76324(8) 0.0267(5) Uani 1 1 d . . . . .
H17 H 0.5078 1.1339 0.7910 0.040 Uiso 1 1 calc R U . . .
C18 C 0.54106(8) 1.14491(8) 0.72805(8) 0.0263(5) Uani 1 1 d . . . . .
H18 H 0.5463 1.1209 0.7313 0.039 Uiso 1 1 calc R U . . .
C19 C 0.48586(8) 1.19434(9) 0.79886(8) 0.0285(5) Uani 1 1 d . . . . .
H19A H 0.4581 1.1668 0.8063 0.043 Uiso 1 1 calc R U . . .
H19B H 0.4783 1.2167 0.7882 0.043 Uiso 1 1 calc R U . . .
C20 C 0.51404(8) 1.21046(8) 0.84403(8) 0.0246(5) Uani 1 1 d . . . . .
C21 C 0.54667(8) 1.25466(8) 0.84867(9) 0.0268(5) Uani 1 1 d . . . . .
H21 H 0.5514 1.2748 0.8232 0.040 Uiso 1 1 calc R U . . .
C22 C 0.57219(8) 1.26918(8) 0.89033(9) 0.0266(5) Uani 1 1 d . . . . .
H22 H 0.5941 1.2994 0.8935 0.040 Uiso 1 1 calc R U . . .
C23 C 0.56572(8) 1.23953(8) 0.92768(8) 0.0245(5) Uani 1 1 d . . . . .
C24 C 0.53357(8) 1.19552(8) 0.92258(9) 0.0283(5) Uani 1 1 d . . . . .
H24 H 0.5293 1.1752 0.9477 0.042 Uiso 1 1 calc R U . . .
C25 C 0.50767(8) 1.18103(8) 0.88123(9) 0.0286(5) Uani 1 1 d . . . . .
H25 H 0.4855 1.1509 0.8783 0.043 Uiso 1 1 calc R U . . .
C26 C 0.59234(8) 1.25528(8) 0.97379(9) 0.0269(5) Uani 1 1 d . . . . .
N31 N 0.50897(7) 0.86011(7) 0.58620(7) 0.0245(4) Uani 1 1 d . . . . .
N32 N 0.65969(7) 0.98260(6) 0.76954(7) 0.0238(4) Uani 1 1 d . . . . .
O31 O 0.49828(6) 0.94263(6) 0.35233(6) 0.0293(4) Uani 1 1 d . . . . .
O32 O 0.55115(6) 0.92615(6) 0.33720(6) 0.0309(4) Uani 1 1 d . . . . .
O33 O 0.62652(6) 0.89120(6) 1.00762(6) 0.0337(4) Uani 1 1 d . . . . .
O34 O 0.67231(6) 0.87023(6) 0.97757(6) 0.0292(4) Uani 1 1 d . . . . .
C31 C 0.52129(7) 0.92538(7) 0.36271(8) 0.0229(5) Uani 1 1 d . . . . .
C32 C 0.51035(7) 0.90151(7) 0.41093(8) 0.0218(4) Uani 1 1 d . . . . .
C33 C 0.48443(8) 0.90821(8) 0.44438(8) 0.0245(5) Uani 1 1 d . . . . .
H33 H 0.4741 0.9280 0.4369 0.037 Uiso 1 1 calc R U . . .
C34 C 0.47366(8) 0.88624(8) 0.48843(8) 0.0252(5) Uani 1 1 d . . . . .
H34 H 0.4561 0.8911 0.5112 0.038 Uiso 1 1 calc R U . . .
C35 C 0.48855(8) 0.85712(8) 0.49934(8) 0.0255(5) Uani 1 1 d . . . . .
C36 C 0.51409(9) 0.85024(8) 0.46580(9) 0.0295(5) Uani 1 1 d . . . . .
H36 H 0.5240 0.8301 0.4730 0.044 Uiso 1 1 calc R U . . .
C37 C 0.52519(8) 0.87248(8) 0.42184(8) 0.0275(5) Uani 1 1 d . . . . .
H37 H 0.5429 0.8678 0.3992 0.041 Uiso 1 1 calc R U . . .
C38 C 0.47704(8) 0.83299(8) 0.54727(8) 0.0283(5) Uani 1 1 d . . . . .
H38A H 0.4469 0.8258 0.5569 0.043 Uiso 1 1 calc R U . . .
H38B H 0.4772 0.8050 0.5435 0.043 Uiso 1 1 calc R U . . .
C39 C 0.55088(8) 0.86871(8) 0.58376(8) 0.0266(5) Uani 1 1 d . . . . .
H39 H 0.5597 0.8573 0.5576 0.040 Uiso 1 1 calc R U . . .
C40 C 0.58107(8) 0.89379(8) 0.61868(8) 0.0258(5) Uani 1 1 d . . . . .
H40 H 0.6107 0.8999 0.6163 0.039 Uiso 1 1 calc R U . . .
C41 C 0.56839(8) 0.91036(8) 0.65767(8) 0.0233(5) Uani 1 1 d . . . . .
C42 C 0.52463(8) 0.90058(8) 0.65923(9) 0.0278(5) Uani 1 1 d . . . . .
H42 H 0.5148 0.9112 0.6853 0.042 Uiso 1 1 calc R U . . .
C43 C 0.49575(8) 0.87566(9) 0.62333(9) 0.0293(5) Uani 1 1 d . . . . .
H43 H 0.4660 0.8693 0.6247 0.044 Uiso 1 1 calc R U . . .
C44 C 0.60020(8) 0.93675(8) 0.69640(8) 0.0229(5) Uani 1 1 d . . . . .
C45 C 0.64525(8) 0.95280(8) 0.69048(8) 0.0276(5) Uani 1 1 d . . . . .
H45 H 0.6559 0.9477 0.6609 0.041 Uiso 1 1 calc R U . . .
C46 C 0.67430(8) 0.97593(8) 0.72723(8) 0.0269(5) Uani 1 1 d . . . . .
H46 H 0.7050 0.9873 0.7226 0.040 Uiso 1 1 calc R U . . .
C47 C 0.61652(8) 0.96796(8) 0.77613(8) 0.0275(5) Uani 1 1 d . . . . .
H47 H 0.6068 0.9734 0.8061 0.033 Uiso 1 1 calc R U . . .
C48 C 0.58623(8) 0.94532(8) 0.74037(8) 0.0270(5) Uani 1 1 d . . . . .
H48 H 0.5559 0.9355 0.7455 0.041 Uiso 1 1 calc R U . . .
C49 C 0.69189(8) 1.00728(8) 0.80947(8) 0.0269(5) Uani 1 1 d . . . . .
H49A H 0.6898 1.0336 0.8184 0.040 Uiso 1 1 calc R U . . .
H49B H 0.7223 1.0174 0.7980 0.040 Uiso 1 1 calc R U . . .
C50 C 0.68225(8) 0.97802(7) 0.85334(8) 0.0234(5) Uani 1 1 d . . . . .
C51 C 0.65828(8) 0.98059(8) 0.89196(8) 0.0277(5) Uani 1 1 d . . . . .
H51 H 0.6486 1.0016 0.8914 0.042 Uiso 1 1 calc R U . . .
C52 C 0.64836(8) 0.95256(8) 0.93145(8) 0.0266(5) Uani 1 1 d . . . . .
H52 H 0.6314 0.9541 0.9575 0.040 Uiso 1 1 calc R U . . .
C53 C 0.66298(7) 0.92225(7) 0.93321(8) 0.0218(4) Uani 1 1 d . . . . .
C54 C 0.68728(8) 0.91985(8) 0.89442(8) 0.0236(5) Uani 1 1 d . . . . .
H54 H 0.6974 0.8993 0.8952 0.035 Uiso 1 1 calc R U . . .
C55 C 0.69669(8) 0.94745(8) 0.85464(8) 0.0242(5) Uani 1 1 d . . . . .
H55 H 0.7130 0.9455 0.8282 0.036 Uiso 1 1 calc R U . . .
C56 C 0.65306(8) 0.89220(7) 0.97641(8) 0.0230(5) Uani 1 1 d . . . . .
O71 O 0.54046(6) 1.09203(6) -0.05997(6) 0.0350(4) Uani 1 1 d . . . . .
O72 O 0.56263(6) 1.04353(6) -0.07691(6) 0.0353(4) Uani 1 1 d . . . . .
O73 O 0.56408(6) 1.06990(6) 0.18668(6) 0.0376(4) Uani 1 1 d . . . . .
O74 O 0.56467(7) 1.00729(7) 0.17325(6) 0.0408(5) Uani 1 1 d . . . . .
C71 C 0.55361(8) 1.06585(8) -0.04774(8) 0.0291(5) Uani 1 1 d . . . . .
C72 C 0.55923(8) 1.06071(9) 0.00585(8) 0.0279(5) Uani 1 1 d . . . . .
C73 C 0.56049(8) 1.09167(9) 0.03876(9) 0.0292(5) Uani 1 1 d . . . . .
H H 0.5598 1.1169 0.0274 0.044 Uiso 1 1 calc R U . . .
C74 C 0.56278(8) 1.08536(9) 0.08806(8) 0.0284(5) Uani 1 1 d . . . . .
HA H 0.5637 1.1065 0.1104 0.043 Uiso 1 1 calc R U . . .
C75 C 0.56378(8) 1.04867(9) 0.10523(8) 0.0281(5) Uani 1 1 d . . . . .
C76 C 0.56399(9) 1.01876(9) 0.07255(9) 0.0347(6) Uani 1 1 d . . . . .
HB H 0.5656 0.9940 0.0840 0.052 Uiso 1 1 calc R U . . .
C77 C 0.56192(10) 1.02488(9) 0.02306(9) 0.0354(6) Uani 1 1 d . . . . .
HC H 0.5623 1.0044 0.0008 0.053 Uiso 1 1 calc R U . . .
C78 C 0.56426(8) 1.04113(9) 0.15922(8) 0.0296(5) Uani 1 1 d . . . . .
O4W O 0.62622(6) 1.35068(6) 1.06723(6) 0.0352(4) Uani 1 1 d . . . . .
H4WA H 0.6244 1.3713 1.0539 0.053 Uiso 1 1 d R U . . .
H4WB H 0.6287 1.3574 1.0967 0.053 Uiso 1 1 d R U . . .
O2W O 0.52014(6) 1.04979(6) 0.26979(6) 0.0273(4) Uani 1 1 d . . . . .
H2WA H 0.5328 1.0513 0.2434 0.041 Uiso 1 1 d R U . . .
H2WB H 0.5359 1.0733 0.2850 0.041 Uiso 1 1 d R U . . .
O3W O 0.55745(5) 0.98917(5) 0.26814(6) 0.0255(3) Uani 1 1 d . . . . .
H3WA H 0.5526 0.9901 0.2385 0.031 Uiso 1 1 d R U . . .
H3WB H 0.5563 0.9651 0.2740 0.031 Uiso 1 1 d R U . . .
O1W O 0.45663(5) 0.95117(5) 0.26542(6) 0.0260(3) Uani 1 1 d . . . . .
H1WA H 0.4597 0.9610 0.2371 0.031 Uiso 1 1 d R U . . .
H1WB H 0.4325 0.9473 0.2760 0.031 Uiso 1 1 d R U . . .
O5W' O 0.40208(15) 0.76302(11) 0.64333(13) 0.0713(11) Uani 0.75 1 d . . P D 1
O5W O 0.3715(3) 0.7509(3) 0.6527(4) 0.065(3) Uani 0.25 1 d . . P E 2
O6W O 0.3734(2) 0.7514(2) 0.5567(3) 0.0847(18) Uiso 0.5 1 d . . P F 1
O6W' O 0.3752(2) 0.7527(2) 0.5265(3) 0.0881(19) Uiso 0.5 1 d . . P G 2
O7W O 0.3272(6) 0.9107(5) 0.1710(5) 0.072(5) Uani 0.2 1 d . . P H 1
O7W' O 0.35519(10) 0.93253(10) 0.17675(10) 0.0429(7) Uani 0.8 1 d . . P I 2
O8W O 0.60096(19) 1.17661(14) 0.28172(16) 0.168(2) Uani 1 1 d . . . . .
HD H 0.6054 1.2003 0.2944 0.202 Uiso 1 1 d R U . . .
HE H 0.5898 1.1563 0.3024 0.202 Uiso 1 1 d R U . . .
O9W O 0.50100(9) 1.08374(7) -0.15189(8) 0.0578(6) Uani 1 1 d . . . . .
HF H 0.5125 1.0855 -0.1247 0.069 Uiso 1 1 d R U . . .
HG H 0.4795 1.0582 -0.1558 0.069 Uiso 1 1 d R U . . .
O10W O 0.55267(7) 0.95704(7) -0.07930(7) 0.0403(5) Uani 1 1 d . . . . .
HH H 0.5527 0.9809 -0.0756 0.048 Uiso 1 1 d R U . . .
HI H 0.5423 0.9414 -0.0544 0.081(14) Uiso 1 1 d R . . . .
O11W O 0.47561(6) 1.09405(7) -0.00273(7) 0.0394(4) Uani 1 1 d . . . . .
HJ H 0.4543 1.0852 -0.0220 0.047 Uiso 1 1 d R U . . .
HK H 0.4973 1.0954 -0.0173 0.047 Uiso 1 1 d R U . . .
O12W O 0.47677(8) 1.06420(7) 0.17064(7) 0.0411(5) Uani 1 1 d . . . . .
HL H 0.5045 1.0779 0.1710 0.16(3) Uiso 1 1 d R . . . .
H12B H 0.4711 1.0607 0.1409 0.245 Uiso 1 1 d R U . . .
O13W O 0.44559(7) 0.97406(7) 0.17466(6) 0.0419(5) Uani 1 1 d . . . . .
HN H 0.4565 1.0015 0.1732 0.050 Uiso 1 1 d R U . . .
HO H 0.4465 0.9667 0.1459 0.063 Uiso 1 1 d R U . . .
O14W O 0.59674(6) 0.93671(7) 1.06194(7) 0.0407(5) Uani 1 1 d . . . . .
HP H 0.6158 0.9600 1.0755 0.049 Uiso 1 1 d R U . . .
HQ H 0.6092 0.9239 1.0493 0.049 Uiso 1 1 d R U . . .
O15W O 0.58771(8) 0.90856(7) 0.25709(7) 0.0500(6) Uani 1 1 d . . . . .
HR H 0.6019 0.8954 0.2618 0.060 Uiso 1 1 d R U . . .
HS H 0.5782 0.9110 0.2842 0.060 Uiso 1 1 d R U . . .
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'
Br Br -0.2901 2.4595 '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'
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'
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
O31 Co1 O34 88.49(7) . 15_556
O31 Co1 O2W 177.07(7) . .
O34 Co1 O2W 88.59(7) 15_556 .
O31 Co1 O1 88.53(7) . .
O34 Co1 O1 84.45(6) 15_556 .
O2W Co1 O1 91.43(7) . .
O31 Co1 O3W 92.17(7) . .
O34 Co1 O3W 174.79(7) 15_556 .
O2W Co1 O3W 90.76(6) . .
O1 Co1 O3W 90.40(6) . .
O31 Co1 O1W 88.07(7) . .
O34 Co1 O1W 92.19(7) 15_556 .
O2W Co1 O1W 91.80(6) . .
O1 Co1 O1W 175.28(7) . .
O3W Co1 O1W 93.00(6) . .
O3 Co2 O3 87.72(7) 2_775 .
O3 Co2 O3 87.73(7) 2_775 3_575
O3 Co2 O3 87.73(7) . 3_575
O3 Co2 O4W 88.80(7) 2_775 2_775
O3 Co2 O4W 89.38(7) . 2_775
O3 Co2 O4W 175.56(7) 3_575 2_775
O3 Co2 O4W 89.38(7) 2_775 3_575
O3 Co2 O4W 175.56(8) . 3_575
O3 Co2 O4W 88.80(7) 3_575 3_575
O4W Co2 O4W 93.92(7) 2_775 3_575
O3 Co2 O4W 175.56(8) 2_775 .
O3 Co2 O4W 88.80(7) . .
O3 Co2 O4W 89.37(7) 3_575 .
O4W Co2 O4W 93.93(7) 2_775 .
O4W Co2 O4W 93.92(7) 3_575 .
C1 O1 Co1 126.70(15) . .
C26 O3 Co2 129.06(16) . .
C13 N1 C9 120.3(2) . .
C13 N1 C8 119.7(2) . .
C9 N1 C8 120.0(2) . .
C16 N2 C17 120.7(2) . .
C16 N2 C19 119.9(2) . .
C17 N2 C19 119.3(2) . .
O1 C1 O2 125.6(2) . .
O1 C1 C2 117.4(2) . .
O2 C1 C2 117.0(2) . .
C3 C2 C7 119.6(2) . .
C3 C2 C1 119.7(2) . .
C7 C2 C1 120.7(2) . .
C2 C3 C4 120.5(2) . .
C3 C4 C5 120.2(2) . .
C4 C5 C6 119.2(2) . .
C4 C5 C8 119.7(2) . .
C6 C5 C8 121.1(2) . .
C7 C6 C5 120.5(2) . .
C2 C7 C6 120.0(2) . .
N1 C8 C5 111.19(19) . .
N1 C9 C10 120.9(2) . .
C9 C10 C11 120.2(2) . .
C12 C11 C10 117.3(2) . .
C12 C11 C14 120.8(2) . .
C10 C11 C14 121.8(2) . .
C13 C12 C11 120.4(2) . .
N1 C13 C12 120.8(2) . .
C18 C14 C15 116.9(2) . .
C18 C14 C11 121.9(2) . .
C15 C14 C11 121.3(2) . .
C16 C15 C14 120.6(2) . .
N2 C16 C15 120.6(2) . .
N2 C17 C18 120.6(2) . .
C17 C18 C14 120.6(2) . .
N2 C19 C20 110.93(19) . .
C25 C20 C21 119.5(2) . .
C25 C20 C19 119.9(2) . .
C21 C20 C19 120.6(2) . .
C22 C21 C20 120.2(2) . .
C21 C22 C23 120.2(2) . .
C24 C23 C22 119.4(2) . .
C24 C23 C26 120.1(2) . .
C22 C23 C26 120.6(2) . .
C25 C24 C23 120.6(2) . .
C24 C25 C20 120.2(2) . .
O4 C26 O3 126.0(2) . .
O4 C26 C23 117.7(2) . .
O3 C26 C23 116.3(2) . .
C39 N31 C43 120.3(2) . .
C39 N31 C38 119.43(19) . .
C43 N31 C38 120.2(2) . .
C46 N32 C47 120.4(2) . .
C46 N32 C49 119.8(2) . .
C47 N32 C49 119.85(19) . .
C31 O31 Co1 132.38(16) . .
C56 O34 Co1 129.76(15) . 14_456
O32 C31 O31 126.3(2) . .
O32 C31 C32 119.0(2) . .
O31 C31 C32 114.8(2) . .
C37 C32 C33 119.6(2) . .
C37 C32 C31 120.7(2) . .
C33 C32 C31 119.6(2) . .
C34 C33 C32 120.4(2) . .
C33 C34 C35 119.9(2) . .
C36 C35 C34 119.5(2) . .
C36 C35 C38 120.0(2) . .
C34 C35 C38 120.4(2) . .
C37 C36 C35 120.6(2) . .
C32 C37 C36 119.9(2) . .
N31 C38 C35 111.5(2) . .
N31 C39 C40 120.9(2) . .
C39 C40 C41 120.2(2) . .
C42 C41 C40 117.4(2) . .
C42 C41 C44 121.4(2) . .
C40 C41 C44 121.2(2) . .
C43 C42 C41 120.3(2) . .
N31 C43 C42 120.9(2) . .
C45 C44 C48 117.6(2) . .
C45 C44 C41 120.8(2) . .
C48 C44 C41 121.6(2) . .
C46 C45 C44 120.3(2) . .
N32 C46 C45 120.6(2) . .
N32 C47 C48 121.3(2) . .
C47 C48 C44 119.7(2) . .
N32 C49 C50 110.37(19) . .
C51 C50 C55 119.6(2) . .
C51 C50 C49 120.6(2) . .
C55 C50 C49 119.8(2) . .
C50 C51 C52 120.1(2) . .
C51 C52 C53 120.6(2) . .
C52 C53 C54 119.2(2) . .
C52 C53 C56 121.0(2) . .
C54 C53 C56 119.8(2) . .
C55 C54 C53 120.2(2) . .
C54 C55 C50 120.3(2) . .
O34 C56 O33 125.8(2) . .
O34 C56 C53 116.2(2) . .
O33 C56 C53 118.0(2) . .
O71 C71 O72 125.0(2) . .
O71 C71 C72 117.7(2) . .
O72 C71 C72 117.4(2) . .
C77 C72 C73 119.3(2) . .
C77 C72 C71 120.9(2) . .
C73 C72 C71 119.8(2) . .
C74 C73 C72 119.7(2) . .
C75 C74 C73 120.9(2) . .
C76 C75 C74 119.4(2) . .
C76 C75 C78 120.2(2) . .
C74 C75 C78 120.4(2) . .
C75 C76 C77 120.2(3) . .
C72 C77 C76 120.5(2) . .
O74 C78 O73 125.2(2) . .
O74 C78 C75 118.4(2) . .
O73 C78 C75 116.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O31 2.0328(17) .
Co1 O34 2.0786(16) 15_556
Co1 O2W 2.0890(16) .
Co1 O1 2.1163(16) .
Co1 O3W 2.1230(16) .
Co1 O1W 2.1356(16) .
Co2 O3 2.0757(17) 2_775
Co2 O3 2.0757(17) .
Co2 O3 2.0757(17) 3_575
Co2 O4W 2.1310(18) 2_775
Co2 O4W 2.1310(18) 3_575
Co2 O4W 2.1311(18) .
O1 C1 1.251(3) .
O2 C1 1.263(3) .
O3 C26 1.259(3) .
O4 C26 1.257(3) .
N1 C13 1.340(3) .
N1 C9 1.347(3) .
N1 C8 1.496(3) .
N2 C16 1.341(3) .
N2 C17 1.347(3) .
N2 C19 1.498(3) .
C1 C2 1.511(3) .
C2 C3 1.386(4) .
C2 C7 1.389(3) .
C3 C4 1.387(3) .
C4 C5 1.389(4) .
C5 C6 1.391(4) .
C5 C8 1.512(3) .
C6 C7 1.389(3) .
C9 C10 1.370(4) .
C10 C11 1.393(3) .
C11 C12 1.392(3) .
C11 C14 1.485(3) .
C12 C13 1.373(3) .
C14 C18 1.398(3) .
C14 C15 1.398(3) .
C15 C16 1.372(3) .
C17 C18 1.370(3) .
C19 C20 1.513(3) .
C20 C25 1.391(3) .
C20 C21 1.396(3) .
C21 C22 1.387(3) .
C22 C23 1.398(3) .
C23 C24 1.388(3) .
C23 C26 1.509(3) .
C24 C25 1.386(3) .
N31 C39 1.344(3) .
N31 C43 1.346(3) .
N31 C38 1.498(3) .
N32 C46 1.341(3) .
N32 C47 1.344(3) .
N32 C49 1.502(3) .
O31 C31 1.258(3) .
O32 C31 1.249(3) .
O33 C56 1.254(3) .
O34 C56 1.251(3) .
O34 Co1 2.0785(16) 14_456
C31 C32 1.515(3) .
C32 C37 1.386(3) .
C32 C33 1.394(3) .
C33 C34 1.386(3) .
C34 C35 1.390(3) .
C35 C36 1.389(3) .
C35 C38 1.511(3) .
C36 C37 1.387(3) .
C39 C40 1.374(3) .
C40 C41 1.396(3) .
C41 C42 1.394(3) .
C41 C44 1.485(3) .
C42 C43 1.372(4) .
C44 C45 1.394(3) .
C44 C48 1.395(3) .
C45 C46 1.377(3) .
C47 C48 1.373(3) .
C49 C50 1.511(3) .
C50 C51 1.387(3) .
C50 C55 1.394(3) .
C51 C52 1.389(3) .
C52 C53 1.391(3) .
C53 C54 1.395(3) .
C53 C56 1.511(3) .
C54 C55 1.389(3) .
O71 C71 1.260(3) .
O72 C71 1.267(3) .
O73 C78 1.263(3) .
O74 C78 1.253(3) .
C71 C72 1.514(3) .
C72 C77 1.388(4) .
C72 C73 1.398(3) .
C73 C74 1.387(3) .
C74 C75 1.386(4) .
C75 C76 1.385(4) .
C75 C78 1.514(3) .
C76 C77 1.389(3) .
