#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:23:21 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181602 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/44/7224487.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_7224487
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 N12 Ni4 O81'
_chemical_formula_sum            'C180 H204 Br2 N12 Ni4 O81'
_chemical_formula_weight         4226.20
_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                   35.0383(17)
_cell_length_b                   35.0383(17)
_cell_length_c                   27.5617(12)
_cell_measurement_reflns_used    81866
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.286
_cell_measurement_theta_min      1.923
_cell_volume                     29304(2)
_computing_cell_refinement       'APEX2 (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'APEX2 (Bruker, 2013)'
_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 0.999
_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  0.0598
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            81866
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.286
_diffrn_reflns_theta_min         1.923
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 2014)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       block
_exptl_crystal_F_000             13188
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.962
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         16175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0645
_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)+(0.0983P)²+117.1401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.1942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11058
_reflns_number_total             16175
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00284f2.cif
_cod_data_source_block           an115
_cod_depositor_comments
'Adding full bibliography for 7224483--7224492.cif.'
_cod_original_cell_volume        29304(3)
_cod_database_code               7224487
_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.
;
_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
Ni1 Ni 0.32901(2) 0.17687(2) 0.85614(2) 0.01931(11) Uani 1 1 d . . . . .
Ni2 Ni 0.6667 0.3333 0.14187(3) 0.02916(18) Uani 1 3 d S T P . .
Br1 Br 0.72474(6) 0.27706(6) -0.00204(6) 0.0801(6) Uani 0.3333 1 d . . P A 1
Br2 Br 0.7553(3) 0.2502(3) -0.0175(3) 0.168(3) Uiso 0.1667 1 d . . P B 2
Br3 Br 0.7060(3) 0.3020(3) 0.0023(3) 0.182(3) Uiso 0.1667 1 d . . P C 3
N1 N 0.49061(9) 0.30451(9) 0.58334(9) 0.0262(6) Uani 1 1 d . . . . .
N2 N 0.51930(9) 0.17605(9) 0.40764(9) 0.0242(6) Uani 1 1 d . . . . .
O1 O 0.36889(8) 0.22585(7) 0.80693(8) 0.0253(5) Uani 1 1 d . . . . .
O2 O 0.43515(8) 0.23727(8) 0.82950(8) 0.0312(5) Uani 1 1 d . . . . .
O3 O 0.63107(8) 0.28072(8) 0.18698(9) 0.0329(5) Uani 1 1 d . . . . .
O4 O 0.56147(9) 0.25917(9) 0.16532(9) 0.0369(6) Uani 1 1 d . . . . .
C1 C 0.40901(11) 0.24052(10) 0.80008(11) 0.0240(6) Uani 1 1 d . . . . .
C2 C 0.42845(11) 0.26410(10) 0.75272(11) 0.0233(6) Uani 1 1 d . . . . .
C3 C 0.47372(11) 0.29089(11) 0.74833(12) 0.0291(7) Uani 1 1 d . . . . .
H3 H 0.4923 0.2939 0.7749 0.035 Uiso 1 1 calc R U . . .
C4 C 0.49213(12) 0.31335(12) 0.70545(12) 0.0316(7) Uani 1 1 d . . . . .
H4 H 0.5232 0.3318 0.7029 0.038 Uiso 1 1 calc R U . . .
C5 C 0.46514(11) 0.30884(11) 0.66614(11) 0.0261(7) Uani 1 1 d . . . . .
C6 C 0.41978(11) 0.28173(11) 0.67035(11) 0.0271(7) Uani 1 1 d . . . . .
H6 H 0.4012 0.2783 0.6436 0.033 Uiso 1 1 calc R U . . .
C7 C 0.40145(11) 0.25957(11) 0.71357(11) 0.0253(7) Uani 1 1 d . . . . .
H7 H 0.3704 0.2413 0.7164 0.030 Uiso 1 1 calc R U . . .
C8 C 0.48550(12) 0.33330(11) 0.61936(11) 0.0293(7) Uani 1 1 d . . . . .
H8A H 0.4666 0.3441 0.6054 0.035 Uiso 1 1 calc R U . . .
H8B H 0.5147 0.3592 0.6264 0.035 Uiso 1 1 calc R U . . .
C9 C 0.52105(12) 0.29238(12) 0.59006(12) 0.0320(8) Uani 1 1 d . . . . .
H9 H 0.5392 0.3022 0.6182 0.038 Uiso 1 1 calc R U . . .
C10 C 0.52655(11) 0.26613(12) 0.55735(12) 0.0302(7) Uani 1 1 d . . . . .
H10 H 0.5485 0.2582 0.5626 0.036 Uiso 1 1 calc R U . . .
C11 C 0.49979(10) 0.25098(10) 0.51617(11) 0.0228(6) Uani 1 1 d . . . . .
C12 C 0.46814(11) 0.26332(11) 0.51039(12) 0.0268(7) Uani 1 1 d . . . . .
H12 H 0.4490 0.2532 0.4831 0.032 Uiso 1 1 calc R U . . .
C13 C 0.46434(12) 0.29023(12) 0.54406(11) 0.0291(7) Uani 1 1 d . . . . .
H13 H 0.4428 0.2989 0.5395 0.035 Uiso 1 1 calc R U . . .
C14 C 0.50541(10) 0.22332(10) 0.47912(11) 0.0218(6) Uani 1 1 d . . . . .
C15 C 0.53948(11) 0.21358(12) 0.48275(12) 0.0294(7) Uani 1 1 d . . . . .
H15 H 0.5586 0.2235 0.5101 0.035 Uiso 1 1 calc R U . . .
C16 C 0.54539(11) 0.18980(12) 0.44710(12) 0.0305(7) Uani 1 1 d . . . . .
H16 H 0.5683 0.1829 0.4503 0.037 Uiso 1 1 calc R U . . .
C17 C 0.48579(11) 0.18424(11) 0.40314(12) 0.0272(7) Uani 1 1 d . . . . .
H17 H 0.4673 0.1740 0.3753 0.033 Uiso 1 1 calc R U . . .
C18 C 0.47804(11) 0.20726(11) 0.43846(11) 0.0258(7) Uani 1 1 d . . . . .
H18 H 0.4539 0.2123 0.4352 0.031 Uiso 1 1 calc R U . . .
C19 C 0.52800(12) 0.15244(11) 0.36784(12) 0.0292(7) Uani 1 1 d . . . . .
H19A H 0.5005 0.1247 0.3602 0.035 Uiso 1 1 calc R U . . .
H19B H 0.5503 0.1448 0.3787 0.035 Uiso 1 1 calc R U . . .
C20 C 0.54440(11) 0.18071(10) 0.32283(11) 0.0245(6) Uani 1 1 d . . . . .
C21 C 0.58853(11) 0.21331(11) 0.31839(12) 0.0280(7) Uani 1 1 d . . . . .
H21 H 0.6086 0.2179 0.3440 0.034 Uiso 1 1 calc R U . . .
C22 C 0.60334(11) 0.23907(11) 0.27688(12) 0.0274(7) Uani 1 1 d . . . . .
H22 H 0.6335 0.2611 0.2740 0.033 Uiso 1 1 calc R U . . .
C23 C 0.57410(11) 0.23277(11) 0.23943(11) 0.0263(7) Uani 1 1 d . . . . .
C24 C 0.59018(12) 0.25994(11) 0.19344(12) 0.0283(7) Uani 1 1 d . . . . .
C25 C 0.52998(12) 0.20070(12) 0.24386(12) 0.0296(7) Uani 1 1 d . . . . .
H25 H 0.5099 0.1967 0.2186 0.036 Uiso 1 1 calc R U . . .
C26 C 0.51515(11) 0.17439(12) 0.28518(12) 0.0298(7) Uani 1 1 d . . . . .
H26 H 0.4851 0.1521 0.2878 0.036 Uiso 1 1 calc R U . . .
N31 N 0.19338(9) 0.17605(9) 0.58067(9) 0.0243(6) Uani 1 1 d . . . . .
N32 N 0.31571(8) 0.32622(9) 0.39675(9) 0.0234(5) Uani 1 1 d . . . . .
O31 O 0.27739(8) 0.16463(7) 0.81342(8) 0.0268(5) Uani 1 1 d . . . . .
O32 O 0.26066(8) 0.21710(8) 0.82994(8) 0.0297(5) Uani 1 1 d . . . . .
O33 O 0.22365(8) 0.29322(8) 0.15857(8) 0.0323(5) Uani 1 1 d . . . . .
O34 O 0.20329(7) 0.33961(8) 0.18840(8) 0.0266(5) Uani 1 1 d . . . . .
C31 C 0.25986(10) 0.18741(10) 0.80387(11) 0.0219(6) Uani 1 1 d . . . . .
C32 C 0.23564(10) 0.17685(10) 0.75585(10) 0.0209(6) Uani 1 1 d . . . . .
C33 C 0.24183(10) 0.15088(10) 0.72180(11) 0.0225(6) Uani 1 1 d . . . . .
H33 H 0.2615 0.1403 0.7288 0.027 Uiso 1 1 calc R U . . .
C34 C 0.21959(11) 0.14038(10) 0.67794(11) 0.0245(6) Uani 1 1 d . . . . .
H34 H 0.2242 0.1229 0.6550 0.029 Uiso 1 1 calc R U . . .
C35 C 0.19042(11) 0.15544(11) 0.66746(11) 0.0246(6) Uani 1 1 d . . . . .
C36 C 0.18406(11) 0.18085(12) 0.70159(12) 0.0288(7) Uani 1 1 d . . . . .
H36 H 0.1639 0.1909 0.6949 0.035 Uiso 1 1 calc R U . . .
C37 C 0.20672(11) 0.19184(11) 0.74532(11) 0.0261(7) Uani 1 1 d . . . . .
H37 H 0.2024 0.2097 0.7681 0.031 Uiso 1 1 calc R U . . .
C38 C 0.16608(11) 0.14407(11) 0.61967(11) 0.0282(7) Uani 1 1 d . . . . .
H38A H 0.1586 0.1139 0.6099 0.034 Uiso 1 1 calc R U . . .
H38B H 0.1382 0.1445 0.6236 0.034 Uiso 1 1 calc R U . . .
C39 C 0.20869(12) 0.16276(11) 0.54351(12) 0.0289(7) Uani 1 1 d . . . . .
H39 H 0.2021 0.1330 0.5421 0.035 Uiso 1 1 calc R U . . .
C40 C 0.23365(11) 0.19146(11) 0.50753(11) 0.0269(7) Uani 1 1 d . . . . .
H40 H 0.2442 0.1814 0.4816 0.032 Uiso 1 1 calc R U . . .
C41 C 0.24360(10) 0.23531(11) 0.50885(11) 0.0229(6) Uani 1 1 d . . . . .
C42 C 0.22704(11) 0.24799(11) 0.54802(11) 0.0266(7) Uani 1 1 d . . . . .
H42 H 0.2331 0.2776 0.5505 0.032 Uiso 1 1 calc R U . . .
C43 C 0.20189(11) 0.21764(11) 0.58307(11) 0.0265(7) Uani 1 1 d . . . . .
H43 H 0.1905 0.2265 0.6093 0.032 Uiso 1 1 calc R U . . .
C44 C 0.26988(10) 0.26698(11) 0.47025(11) 0.0223(6) Uani 1 1 d . . . . .
C45 C 0.27848(11) 0.25280(11) 0.42646(11) 0.0267(7) Uani 1 1 d . . . . .
H45 H 0.2687 0.2225 0.4215 0.032 Uiso 1 1 calc R U . . .
C46 C 0.30134(11) 0.28321(11) 0.39019(12) 0.0277(7) Uani 1 1 d . . . . .
H46 H 0.3069 0.2734 0.3603 0.033 Uiso 1 1 calc R U . . .
C47 C 0.30887(11) 0.34088(11) 0.43911(11) 0.0272(7) Uani 1 1 d . . . . .
H47 H 0.3201 0.3715 0.4437 0.033 Uiso 1 1 calc R U . . .
C48 C 0.28591(11) 0.31198(11) 0.47586(11) 0.0275(7) Uani 1 1 d . . . . .
H48 H 0.2809 0.3228 0.5054 0.033 Uiso 1 1 calc R U . . .
C49 C 0.34017(11) 0.35811(11) 0.35673(11) 0.0265(7) Uani 1 1 d . . . . .
H49A H 0.3663 0.3558 0.3476 0.032 Uiso 1 1 calc R U . . .
H49B H 0.3506 0.3885 0.3682 0.032 Uiso 1 1 calc R U . . .
C50 C 0.31081(10) 0.34869(10) 0.31271(11) 0.0226(6) Uani 1 1 d . . . . .
C51 C 0.31319(11) 0.32470(11) 0.27401(11) 0.0269(7) Uani 1 1 d . . . . .
H51 H 0.3340 0.3149 0.2745 0.032 Uiso 1 1 calc R U . . .
C52 C 0.28518(11) 0.31490(11) 0.23438(11) 0.0252(7) Uani 1 1 d . . . . .
H52 H 0.2866 0.2981 0.2082 0.030 Uiso 1 1 calc R U . . .
C53 C 0.25506(10) 0.32977(10) 0.23310(10) 0.0206(6) Uani 1 1 d . . . . .
C54 C 0.22485(10) 0.32001(10) 0.18963(11) 0.0212(6) Uani 1 1 d . . . . .
C55 C 0.25293(10) 0.35429(10) 0.27192(11) 0.0228(6) Uani 1 1 d . . . . .
H55 H 0.2325 0.3646 0.2711 0.027 Uiso 1 1 calc R U . . .
C56 C 0.28046(10) 0.36351(10) 0.31143(11) 0.0231(6) Uani 1 1 d . . . . .
H56 H 0.2788 0.3800 0.3379 0.028 Uiso 1 1 calc R U . . .
O71 O 0.42477(9) 0.20721(9) 1.22640(9) 0.0383(6) Uani 1 1 d . . . . .
O72 O 0.37601(9) 0.22892(9) 1.24340(8) 0.0374(6) Uani 1 1 d . . . . .
O73 O 0.40183(9) 0.23104(9) 0.97916(8) 0.0422(7) Uani 1 1 d . . . . .
O74 O 0.33890(10) 0.23023(10) 0.99284(9) 0.0439(7) Uani 1 1 d . . . . .
C71 C 0.39828(12) 0.22007(11) 1.21423(12) 0.0313(8) Uani 1 1 d . . . . .
C72 C 0.39318(12) 0.22583(11) 1.16031(12) 0.0310(7) Uani 1 1 d . . . . .
C73 C 0.42395(13) 0.22694(11) 1.12744(12) 0.0327(8) Uani 1 1 d . . . . .
H73 H 0.4492 0.2262 1.1387 0.039 Uiso 1 1 calc R U . . .
C74 C 0.41740(13) 0.22919(11) 1.07793(12) 0.0314(8) Uani 1 1 d . . . . .
H74 H 0.4384 0.2300 1.0555 0.038 Uiso 1 1 calc R U . . .
C75 C 0.38087(12) 0.23028(11) 1.06080(11) 0.0304(8) Uani 1 1 d . . . . .
C76 C 0.35094(13) 0.23068(13) 1.09384(12) 0.0386(9) Uani 1 1 d . . . . .
H76 H 0.3261 0.2322 1.0826 0.046 Uiso 1 1 calc R U . . .
C77 C 0.35758(13) 0.22888(13) 1.14331(12) 0.0381(9) Uani 1 1 d . . . . .
H77 H 0.3375 0.2298 1.1658 0.046 Uiso 1 1 calc R U . . .
C78 C 0.37309(13) 0.23067(11) 1.00681(12) 0.0319(8) Uani 1 1 d . . . . .
O1W O 0.38227(8) 0.18614(8) 0.89680(8) 0.0266(5) Uani 1 1 d . . . . .
H1WA H 0.3802 0.1618 0.9037 0.040 Uiso 1 1 d R U . . .
H1WB H 0.3840 0.1993 0.9229 0.040 Uiso 1 1 d R U . . .
O2W O 0.28505(7) 0.12488(7) 0.90067(7) 0.0245(5) Uani 1 1 d . . . . .
H2WA H 0.2945 0.1279 0.9292 0.037 Uiso 1 1 d R U . . .
H2WB H 0.2810 0.1006 0.8905 0.037 Uiso 1 1 d R U . . .
O3W O 0.32289(7) 0.22324(7) 0.89679(7) 0.0249(5) Uani 1 1 d . . . . .
H3WA H 0.3237 0.2191 0.9267 0.037 Uiso 1 1 d R U . . .
H3WB H 0.2990 0.2225 0.8910 0.037 Uiso 1 1 d R U . . .
O4W O 0.68261(9) 0.29298(9) 0.10084(9) 0.0387(6) Uani 1 1 d . . . . .
H4WA H 0.7052 0.2944 0.1132 0.058 Uiso 1 1 d R U . . .
H4WB H 0.6906 0.2995 0.0718 0.058 Uiso 1 1 d R U . . .
O5W O 0.41760(11) 0.16776(12) 1.31824(10) 0.0608(9) Uani 1 1 d G . . . .
H5WA H 0.3924 0.1459 1.3231 0.091 Uiso 1 1 d R U . . .
H5WB H 0.4175 0.1804 1.2924 0.091 Uiso 1 1 d R U . . .
O6W O 0.0843(4) 0.1623(4) 0.5585(4) 0.110(4) Uiso 0.5 1 d . . P D 1
O6W' O 0.0952(3) 0.1528(3) 0.5448(3) 0.084(3) Uiso 0.5 1 d . . P E 2
O7W O 0.09771(17) 0.07035(18) 0.52373(18) 0.0668(13) Uiso 0.75 1 d . . P F 1
O7W' O 0.0880(6) 0.0408(6) 0.5202(6) 0.079(4) Uiso 0.25 1 d . . P G 2
O8W O 0.26596(12) 0.02218(12) 0.99053(12) 0.0623(9) Uani 1 1 d . . . . .
H8WA H 0.2699 0.0365 1.0163 0.093 Uiso 1 1 d R U . . .
H8WB H 0.2458 -0.0040 0.9948 0.093 Uiso 1 1 d R U . . .
O9W O 0.30795(9) 0.11329(9) 0.99184(8) 0.0405(6) Uani 1 1 d . . . . .
H9WA H 0.3351 0.1313 0.9900 0.061 Uiso 1 1 d R U . . .
H9WB H 0.2996 0.1118 1.0207 0.061 Uiso 1 1 d R U . . .
O10W O 0.41166(11) 0.32043(10) 1.24273(10) 0.0535(8) Uani 1 1 d G . . . .
H10A H 0.4210 0.3325 1.2156 0.080 Uiso 1 1 d R U . . .
H10B H 0.3995 0.2929 1.2398 0.080 Uiso 1 1 d R U . . .
O11W O 0.26939(9) 0.19076(10) 0.33713(9) 0.0440(7) Uani 1 1 d G . . . .
H11A H 0.2519 0.1969 0.3513 0.066 Uiso 1 1 d R U . . .
H11B H 0.2575 0.1633 0.3343 0.066 Uiso 1 1 d R U . . .
O12W O 0.28978(10) 0.21929(9) 0.24522(9) 0.0431(7) Uani 1 1 d . . . . .
H12A H 0.2821 0.2098 0.2736 0.065 Uiso 1 1 d R U . . .
H12B H 0.3101 0.2148 0.2362 0.065 Uiso 1 1 d R U . . .
O13W O 0.23869(10) 0.19056(9) 0.16359(9) 0.0433(7) Uani 1 1 d . . . . .
H13A H 0.2375 0.1689 0.1492 0.065 Uiso 1 1 d R U . . .
H13B H 0.2484 0.2121 0.1446 0.065 Uiso 1 1 d R U . . .
O14W O 0.26961(9) 0.26349(9) 0.10488(10) 0.0423(6) Uani 1 1 d . . . . .
H14A H 0.2631 0.2622 0.0754 0.064 Uiso 1 1 d R U . . .
H14B H 0.2581 0.2758 0.1204 0.064 Uiso 1 1 d R U . . .
O15W O 0.7516(3) 0.3745(3) -0.0382(3) 0.181(3) Uiso 1 1 d . . . . .
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'
Ni Ni 0.3393 1.1124 '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
O31 Ni1 O34 87.53(9) . 11_556
O31 Ni1 O1W 175.86(9) . .
O34 Ni1 O1W 88.35(9) 11_556 .
O31 Ni1 O3W 92.82(9) . .
O34 Ni1 O3W 174.09(9) 11_556 .
O1W Ni1 O3W 91.31(9) . .
O31 Ni1 O1 87.47(9) . .
O34 Ni1 O1 84.35(9) 11_556 .
O1W Ni1 O1 92.45(9) . .
O3W Ni1 O1 89.77(9) . .
O31 Ni1 O2W 88.05(9) . .
O34 Ni1 O2W 93.29(9) 11_556 .
O1W Ni1 O2W 91.86(9) . .
O3W Ni1 O2W 92.62(9) . .
O1 Ni1 O2W 175.02(9) . .
O3 Ni2 O3 87.03(10) . 2_655
O3 Ni2 O3 87.02(10) . 3_665
O3 Ni2 O3 87.03(10) 2_655 3_665
O3 Ni2 O4W 88.17(10) . .
O3 Ni2 O4W 91.09(10) 2_655 .
O3 Ni2 O4W 174.92(10) 3_665 .
O3 Ni2 O4W 174.93(11) . 2_655
O3 Ni2 O4W 88.17(10) 2_655 2_655
O3 Ni2 O4W 91.09(10) 3_665 2_655
O4W Ni2 O4W 93.56(10) . 2_655
O3 Ni2 O4W 91.10(10) . 3_665
O3 Ni2 O4W 174.93(10) 2_655 3_665
O3 Ni2 O4W 88.17(10) 3_665 3_665
O4W Ni2 O4W 93.56(10) . 3_665
O4W Ni2 O4W 93.55(10) 2_655 3_665
C9 N1 C13 119.8(3) . .
C9 N1 C8 120.4(3) . .
C13 N1 C8 119.8(3) . .
C16 N2 C17 120.4(3) . .
C16 N2 C19 120.1(3) . .
C17 N2 C19 119.4(3) . .
C1 O1 Ni1 126.3(2) . .
C24 O3 Ni2 127.8(2) . .
O1 C1 O2 125.6(3) . .
O1 C1 C2 117.6(3) . .
O2 C1 C2 116.9(3) . .
C3 C2 C7 119.5(3) . .
C3 C2 C1 119.7(3) . .
C7 C2 C1 120.8(3) . .
C2 C3 C4 120.6(3) . .
C3 C4 C5 120.1(3) . .
C6 C5 C4 119.5(3) . .
C6 C5 C8 120.8(3) . .
C4 C5 C8 119.8(3) . .
C5 C6 C7 120.3(3) . .
C2 C7 C6 120.2(3) . .
N1 C8 C5 111.5(3) . .
N1 C9 C10 121.5(3) . .
C9 C10 C11 119.8(3) . .
C12 C11 C10 117.7(3) . .
C12 C11 C14 120.8(3) . .
C10 C11 C14 121.5(3) . .
C13 C12 C11 120.2(3) . .
N1 C13 C12 121.0(3) . .
C18 C14 C15 117.2(3) . .
C18 C14 C11 121.7(3) . .
C15 C14 C11 121.1(3) . .
C16 C15 C14 120.3(3) . .
N2 C16 C15 121.0(3) . .
N2 C17 C18 120.6(3) . .
C17 C18 C14 120.5(3) . .
N2 C19 C20 110.8(3) . .
C21 C20 C26 119.4(3) . .
C21 C20 C19 120.8(3) . .
C26 C20 C19 119.9(3) . .
C22 C21 C20 120.4(3) . .
C21 C22 C23 120.1(3) . .
C25 C23 C22 119.7(3) . .
C25 C23 C24 119.7(3) . .
C22 C23 C24 120.5(3) . .
O3 C24 O4 126.4(3) . .
O3 C24 C23 116.2(3) . .
O4 C24 C23 117.3(3) . .
C23 C25 C26 120.2(3) . .
C25 C26 C20 120.1(3) . .
C43 N31 C39 120.4(3) . .
C43 N31 C38 119.4(3) . .
C39 N31 C38 120.2(3) . .
C46 N32 C47 120.5(3) . .
C46 N32 C49 119.5(3) . .
C47 N32 C49 120.0(3) . .
C31 O31 Ni1 131.3(2) . .
C54 O34 Ni1 129.1(2) . 12_556
O32 C31 O31 126.4(3) . .
O32 C31 C32 118.7(3) . .
O31 C31 C32 114.9(3) . .
C37 C32 C33 119.2(3) . .
C37 C32 C31 121.1(3) . .
C33 C32 C31 119.7(3) . .
C34 C33 C32 120.6(3) . .
C33 C34 C35 120.1(3) . .
C36 C35 C34 119.0(3) . .
C36 C35 C38 120.7(3) . .
C34 C35 C38 120.3(3) . .
C37 C36 C35 120.9(3) . .
C32 C37 C36 120.2(3) . .
N31 C38 C35 111.2(3) . .
N31 C39 C40 121.1(3) . .
C39 C40 C41 120.4(3) . .
C40 C41 C42 117.0(3) . .
C40 C41 C44 121.7(3) . .
C42 C41 C44 121.2(3) . .
C43 C42 C41 120.1(3) . .
N31 C43 C42 121.0(3) . .
C48 C44 C45 117.6(3) . .
C48 C44 C41 121.1(3) . .
C45 C44 C41 121.3(3) . .
C46 C45 C44 119.7(3) . .
N32 C46 C45 121.0(3) . .
N32 C47 C48 120.7(3) . .
C47 C48 C44 120.6(3) . .
N32 C49 C50 110.7(3) . .
C51 C50 C56 119.6(3) . .
C51 C50 C49 120.5(3) . .
C56 C50 C49 119.9(3) . .
C50 C51 C52 120.3(3) . .
C53 C52 C51 120.1(3) . .
C52 C53 C55 119.6(3) . .
C52 C53 C54 120.6(3) . .
C55 C53 C54 119.8(3) . .
O34 C54 O33 126.1(3) . .
O34 C54 C53 116.2(3) . .
O33 C54 C53 117.7(3) . .
C56 C55 C53 120.1(3) . .
C55 C56 C50 120.3(3) . .
O72 C71 O71 125.0(3) . .
O72 C71 C72 117.5(3) . .
O71 C71 C72 117.6(3) . .
C77 C72 C73 119.5(3) . .
C77 C72 C71 120.7(3) . .
C73 C72 C71 119.8(3) . .
C74 C73 C72 119.4(4) . .
C75 C74 C73 121.1(3) . .
C74 C75 C76 119.3(3) . .
C74 C75 C78 120.6(3) . .
C76 C75 C78 120.1(3) . .
C77 C76 C75 119.8(4) . .
C72 C77 C76 120.8(3) . .
O74 C78 O73 124.8(3) . .
O74 C78 C75 118.5(3) . .
O73 C78 C75 116.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O31 2.016(2) .
Ni1 O34 2.047(2) 11_556
Ni1 O1W 2.059(2) .
Ni1 O3W 2.071(2) .
Ni1 O1 2.083(2) .
Ni1 O2W 2.096(2) .
Ni2 O3 2.049(2) .
Ni2 O3 2.050(2) 2_655
Ni2 O3 2.049(2) 3_665
Ni2 O4W 2.093(3) .
Ni2 O4W 2.093(3) 2_655
Ni2 O4W 2.093(3) 3_665
N1 C9 1.344(5) .
N1 C13 1.345(4) .
N1 C8 1.489(4) .
N2 C16 1.346(4) .
N2 C17 1.347(4) .
N2 C19 1.494(4) .
O1 C1 1.246(4) .
O2 C1 1.270(4) .
O3 C24 1.253(4) .
O4 C24 1.260(4) .
C1 C2 1.513(4) .
C2 C3 1.386(5) .
C2 C7 1.391(5) .
C3 C4 1.387(5) .
C4 C5 1.394(5) .
C5 C6 1.390(5) .
C5 C8 1.515(4) .
C6 C7 1.391(4) .
C9 C10 1.369(5) .
C10 C11 1.397(4) .
C11 C12 1.386(5) .
C11 C14 1.487(4) .
C12 C13 1.376(5) .
C14 C18 1.397(4) .
C14 C15 1.399(4) .
C15 C16 1.370(5) .
C17 C18 1.375(5) .
C19 C20 1.511(5) .
C20 C21 1.394(5) .
C20 C26 1.396(5) .
C21 C22 1.387(5) .
C22 C23 1.392(5) .
C23 C25 1.389(5) .
C23 C24 1.515(5) .
C25 C26 1.392(5) .
N31 C43 1.335(4) .
N31 C39 1.343(4) .
N31 C38 1.502(4) .
N32 C46 1.341(4) .
N32 C47 1.344(4) .
N32 C49 1.497(4) .
O31 C31 1.255(4) .
O32 C31 1.253(4) .
O33 C54 1.256(4) .
O34 C54 1.250(4) .
O34 Ni1 2.047(2) 12_556
C31 C32 1.515(4) .
C32 C37 1.385(4) .
C32 C33 1.397(4) .
C33 C34 1.385(4) .
C34 C35 1.395(5) .
C35 C36 1.388(5) .
C35 C38 1.510(4) .
C36 C37 1.388(5) .
C39 C40 1.371(5) .
C40 C41 1.396(4) .
C41 C42 1.399(4) .
C41 C44 1.480(4) .
C42 C43 1.380(5) .
C44 C48 1.393(5) .
C44 C45 1.394(4) .
C45 C46 1.387(5) .
C47 C48 1.372(5) .
C49 C50 1.517(4) .
C50 C51 1.386(4) .
C50 C56 1.398(4) .
C51 C52 1.392(4) .
C52 C53 1.391(4) .
C53 C55 1.397(4) .
C53 C54 1.520(4) .
C55 C56 1.382(4) .
O71 C71 1.263(4) .
O72 C71 1.262(4) .
O73 C78 1.258(4) .
O74 C78 1.251(5) .
C71 C72 1.522(5) .
C72 C77 1.386(5) .
C72 C73 1.394(5) .
C73 C74 1.393(5) .
C74 C75 1.383(5) .
C75 C76 1.394(5) .
C75 C78 1.514(4) .
C76 C77 1.390(5) .
