#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:23:21 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181602 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/44/7224485.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_7224485
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 H198 Br2 Mn4 N12 O81'
_chemical_formula_sum            'C180 H198 Br2 Mn4 N12 O81'
_chemical_formula_weight         4205.07
_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                   34.9259(6)
_cell_length_b                   34.9259(6)
_cell_length_c                   27.7797(6)
_cell_measurement_reflns_used    99516
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.893
_cell_measurement_theta_min      1.991
_cell_volume                     29346.3(10)
_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  0.0647
_diffrn_reflns_av_unetI/netI     0.0536
_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       -41
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            99516
_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         28.293
_diffrn_reflns_theta_min         1.991
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 2014)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_F_000             13080
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     864
_refine_ls_number_reflns         16211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0954P)²+62.8052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10150
_reflns_number_total             16211
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00284f2.cif
_cod_data_source_block           da346
_cod_depositor_comments
'Adding full bibliography for 7224483--7224492.cif.'
_cod_original_cell_volume        29346.3(12)
_cod_database_code               7224485
_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
Mn1 Mn 0.15604(2) -0.18350(2) 1.02297(2) 0.02966(13) Uani 1 1 d . . . . .
Mn2 Mn 0.0000 0.0000 0.30651(3) 0.02732(18) Uani 1 3 d S T P . .
Br1 Br 0.05635(4) -0.05689(4) 0.16083(5) 0.0524(3) Uani 0.3333 1 d . . P A 1
Br2 Br 0.0865(3) -0.0847(2) 0.1441(3) 0.204(3) Uani 0.1667 1 d . . P B 2
Br3 Br 0.0407(3) -0.0406(3) 0.1679(2) 0.170(3) Uani 0.1667 1 d . . P C 3
O1 O 0.16828(7) -0.22675(8) 0.98265(8) 0.0397(5) Uani 1 1 d . . . . .
O2 O 0.11380(8) -0.29618(8) 0.99267(8) 0.0459(6) Uani 1 1 d . . . . .
O3 O 0.04099(8) -0.39978(7) 0.32655(8) 0.0395(5) Uani 1 1 d . . . . .
O4 O -0.00393(8) -0.46675(7) 0.35601(8) 0.0420(6) Uani 1 1 d . . . . .
N1 N 0.15842(8) -0.31441(8) 0.74589(9) 0.0302(5) Uani 1 1 d . . . . .
N2 N 0.00708(8) -0.34356(8) 0.56407(8) 0.0286(5) Uani 1 1 d . . . . .
C1 C 0.14469(10) -0.26636(11) 0.96949(11) 0.0322(7) Uani 1 1 d . . . . .
C2 C 0.15641(10) -0.27741(10) 0.92092(10) 0.0281(6) Uani 1 1 d . . . . .
C3 C 0.18223(10) -0.24397(10) 0.88818(10) 0.0290(6) Uani 1 1 d . . . . .
H3 H 0.1921 -0.2140 0.8962 0.035 Uiso 1 1 calc R U . . .
C4 C 0.19353(10) -0.25412(10) 0.84411(11) 0.0313(6) Uani 1 1 d . . . . .
H4 H 0.2112 -0.2312 0.8221 0.038 Uiso 1 1 calc R U . . .
C5 C 0.17903(10) -0.29780(10) 0.83229(11) 0.0323(7) Uani 1 1 d . . . . .
C6 C 0.15414(11) -0.33101(10) 0.86499(11) 0.0359(7) Uani 1 1 d . . . . .
H6 H 0.1451 -0.3608 0.8573 0.043 Uiso 1 1 calc R U . . .
C7 C 0.14228(11) -0.32100(10) 0.90884(11) 0.0346(7) Uani 1 1 d . . . . .
H7 H 0.1244 -0.3441 0.9307 0.042 Uiso 1 1 calc R U . . .
C8 C 0.19090(11) -0.30934(12) 0.78419(11) 0.0367(7) Uani 1 1 d . . . . .
H8A H 0.2208 -0.2858 0.7747 0.044 Uiso 1 1 calc R U . . .
H8B H 0.1915 -0.3373 0.7872 0.044 Uiso 1 1 calc R U . . .
C9 C 0.17162(11) -0.28589(11) 0.70854(11) 0.0361(7) Uani 1 1 d . . . . .
H9 H 0.2015 -0.2627 0.7067 0.043 Uiso 1 1 calc R U . . .
C10 C 0.14250(11) -0.29000(10) 0.67342(11) 0.0345(7) Uani 1 1 d . . . . .
H10 H 0.1524 -0.2696 0.6474 0.041 Uiso 1 1 calc R U . . .
C11 C 0.09865(10) -0.32351(9) 0.67519(10) 0.0268(6) Uani 1 1 d . . . . .
C12 C 0.08602(10) -0.35263(10) 0.71446(10) 0.0300(6) Uani 1 1 d . . . . .
H12 H 0.0563 -0.3760 0.7173 0.036 Uiso 1 1 calc R U . . .
C13 C 0.11663(11) -0.34724(10) 0.74873(11) 0.0321(7) Uani 1 1 d . . . . .
H13 H 0.1079 -0.3673 0.7750 0.039 Uiso 1 1 calc R U . . .
C14 C 0.06665(10) -0.32926(9) 0.63695(10) 0.0262(6) Uani 1 1 d . . . . .
C15 C 0.08070(11) -0.30698(10) 0.59292(10) 0.0320(7) Uani 1 1 d . . . . .
H15 H 0.1111 -0.2864 0.5877 0.025(8) Uiso 1 1 calc R . . . .
C16 C 0.05028(10) -0.31507(10) 0.55725(11) 0.0318(7) Uani 1 1 d . . . . .
H16 H 0.0600 -0.3002 0.5273 0.038 Uiso 1 1 calc R U . . .
C17 C -0.00742(10) -0.36434(10) 0.60631(11) 0.0316(7) Uani 1 1 d . . . . .
H17 H -0.0382 -0.3837 0.6111 0.038 Uiso 1 1 calc R U . . .
C18 C 0.02150(10) -0.35799(10) 0.64260(11) 0.0325(7) Uani 1 1 d . . . . .
H18 H 0.0107 -0.3734 0.6721 0.039 Uiso 1 1 calc R U . . .
C19 C -0.02526(11) -0.35157(11) 0.52448(11) 0.0337(7) Uani 1 1 d . . . . .
H19A H -0.0238 -0.3234 0.5158 0.040 Uiso 1 1 calc R U . . .
H19B H -0.0556 -0.3724 0.5358 0.040 Uiso 1 1 calc R U . . .
C20 C -0.01512(10) -0.37057(10) 0.48054(10) 0.0289(6) Uani 1 1 d . . . . .
C21 C 0.00879(11) -0.34370(10) 0.44242(11) 0.0323(7) Uani 1 1 d . . . . .
H21 H 0.0182 -0.3131 0.4433 0.039 Uiso 1 1 calc R U . . .
C22 C 0.01916(10) -0.36099(10) 0.40303(10) 0.0307(6) Uani 1 1 d . . . . .
H22 H 0.0362 -0.3421 0.3774 0.037 Uiso 1 1 calc R U . . .
C23 C 0.00457(9) -0.40602(10) 0.40096(10) 0.0257(6) Uani 1 1 d . . . . .
C24 C -0.01967(10) -0.43317(10) 0.43904(10) 0.0292(6) Uani 1 1 d . . . . .
H24 H -0.0296 -0.4639 0.4378 0.035 Uiso 1 1 calc R U . . .
C25 C -0.02943(10) -0.41565(10) 0.47870(10) 0.0295(6) Uani 1 1 d . . . . .
H25 H -0.0459 -0.4343 0.5047 0.035 Uiso 1 1 calc R U . . .
C26 C 0.01471(10) -0.42568(10) 0.35747(10) 0.0287(6) Uani 1 1 d . . . . .
O31 O 0.10461(7) -0.19153(7) 0.97205(7) 0.0354(5) Uani 1 1 d . . . . .
O32 O 0.09226(8) -0.13755(7) 0.99523(8) 0.0394(5) Uani 1 1 d . . . . .
O33 O 0.05563(7) 0.01549(7) 0.35219(8) 0.0340(5) Uani 1 1 d . . . . .
O34 O 0.07836(7) -0.03173(7) 0.33135(8) 0.0362(5) Uani 1 1 d . . . . .
N31 N 0.02730(8) -0.14671(8) 0.75000(8) 0.0283(5) Uani 1 1 d . . . . .
N32 N 0.15677(8) 0.00892(8) 0.57473(8) 0.0256(5) Uani 1 1 d . . . . .
C31 C 0.09014(10) -0.16580(10) 0.96554(11) 0.0315(7) Uani 1 1 d . . . . .
C32 C 0.06681(10) -0.16959(10) 0.91843(10) 0.0297(6) Uani 1 1 d . . . . .
C33 C 0.04010(11) -0.15094(11) 0.91401(11) 0.0364(7) Uani 1 1 d . . . . .
H33 H 0.0370 -0.1354 0.9404 0.044 Uiso 1 1 calc R U . . .
C34 C 0.01778(11) -0.15479(11) 0.87125(11) 0.0374(7) Uani 1 1 d . . . . .
H34 H -0.0007 -0.1422 0.8687 0.045 Uiso 1 1 calc R U . . .
C35 C 0.02241(10) -0.17686(10) 0.83242(10) 0.0292(6) Uani 1 1 d . . . . .
C36 C 0.04951(10) -0.19526(10) 0.83658(11) 0.0317(7) Uani 1 1 d . . . . .
H36 H 0.0531 -0.2103 0.8100 0.038 Uiso 1 1 calc R U . . .
C37 C 0.07133(10) -0.19174(10) 0.87946(11) 0.0315(7) Uani 1 1 d . . . . .
H37 H 0.0896 -0.2047 0.8821 0.038 Uiso 1 1 calc R U . . .
C38 C -0.00217(10) -0.18062(11) 0.78606(11) 0.0343(7) Uani 1 1 d . . . . .
H38A H -0.0136 -0.2105 0.7723 0.041 Uiso 1 1 calc R U . . .
H38B H -0.0277 -0.1766 0.7931 0.041 Uiso 1 1 calc R U . . .
C39 C 0.04065(11) -0.10393(11) 0.75723(11) 0.0332(7) Uani 1 1 d . . . . .
H39 H 0.0314 -0.0953 0.7853 0.040 Uiso 1 1 calc R U . . .
C40 C 0.06758(11) -0.07244(10) 0.72457(10) 0.0321(7) Uani 1 1 d . . . . .
H40 H 0.0768 -0.0422 0.7302 0.039 Uiso 1 1 calc R U . . .
C41 C 0.08147(9) -0.08456(9) 0.68333(9) 0.0240(6) Uani 1 1 d . . . . .
C42 C 0.06730(10) -0.12907(10) 0.67720(10) 0.0297(6) Uani 1 1 d . . . . .
H42 H 0.0764 -0.1386 0.6496 0.036 Uiso 1 1 calc R U . . .
C43 C 0.04022(10) -0.15954(10) 0.71061(10) 0.0318(7) Uani 1 1 d . . . . .
H43 H 0.0305 -0.1900 0.7058 0.038 Uiso 1 1 calc R U . . .
C44 C 0.10907(9) -0.05172(9) 0.64618(9) 0.0240(6) Uani 1 1 d . . . . .
C45 C 0.11986(10) -0.00750(10) 0.64956(10) 0.0301(6) Uani 1 1 d . . . . .
H45 H 0.1106 0.0022 0.6768 0.036 Uiso 1 1 calc R U . . .
C46 C 0.14356(10) 0.02188(10) 0.61395(11) 0.0300(6) Uani 1 1 d . . . . .
H46 H 0.1508 0.0519 0.6169 0.036 Uiso 1 1 calc R U . . .
C47 C 0.14760(10) -0.03346(10) 0.57053(10) 0.0288(6) Uani 1 1 d . . . . .
H47 H 0.1573 -0.0423 0.5429 0.035 Uiso 1 1 calc R U . . .
C48 C 0.12447(10) -0.06371(10) 0.60583(10) 0.0280(6) Uani 1 1 d . . . . .
H48 H 0.1189 -0.0932 0.6028 0.034 Uiso 1 1 calc R U . . .
C49 C 0.18074(10) 0.04084(10) 0.53485(10) 0.0307(6) Uani 1 1 d . . . . .
H49A H 0.2087 0.0411 0.5279 0.037 Uiso 1 1 calc R U . . .
H49B H 0.1883 0.0710 0.5451 0.037 Uiso 1 1 calc R U . . .
C50 C 0.15300(9) 0.02859(9) 0.48984(10) 0.0261(6) Uani 1 1 d . . . . .
C51 C 0.12033(10) 0.04019(10) 0.48456(11) 0.0290(6) Uani 1 1 d . . . . .
H51 H 0.1153 0.0557 0.5095 0.035 Uiso 1 1 calc R U . . .
C52 C 0.09516(10) 0.02896(9) 0.44257(11) 0.0286(6) Uani 1 1 d . . . . .
H52 H 0.0731 0.0370 0.4389 0.034 Uiso 1 1 calc R U . . .
C53 C 0.10221(9) 0.00600(9) 0.40586(10) 0.0264(6) Uani 1 1 d . . . . .
C54 C 0.13440(10) -0.00602(10) 0.41163(10) 0.0294(6) Uani 1 1 d . . . . .
H54 H 0.1390 -0.0223 0.3871 0.035 Uiso 1 1 calc R U . . .
C55 C 0.15987(10) 0.00575(10) 0.45323(11) 0.0307(6) Uani 1 1 d . . . . .
H55 H 0.1823 -0.0019 0.4566 0.037 Uiso 1 1 calc R U . . .
O71 O -0.14727(8) -0.37903(8) 0.74337(7) 0.0437(6) Uani 1 1 d . . . . .
O72 O -0.21866(8) -0.42565(8) 0.72795(8) 0.0410(6) Uani 1 1 d . . . . .
O73 O -0.11148(9) -0.34566(10) 0.49479(8) 0.0532(7) Uani 1 1 d . . . . .
O74 O -0.17621(9) -0.40699(8) 0.48192(8) 0.0450(6) Uani 1 1 d . . . . .
C71 C -0.17912(11) -0.40063(11) 0.71498(11) 0.0345(7) Uani 1 1 d . . . . .
C72 C -0.16945(11) -0.39622(11) 0.66165(10) 0.0331(7) Uani 1 1 d . . . . .
C73 C -0.13091(12) -0.36065(12) 0.64379(11) 0.0415(8) Uani 1 1 d . . . . .
H73 H -0.1096 -0.3398 0.6654 0.050 Uiso 1 1 calc R U . . .
C74 C -0.12333(12) -0.35531(12) 0.59447(11) 0.0396(8) Uani 1 1 d . . . . .
H74 H -0.0968 -0.3309 0.5826 0.047 Uiso 1 1 calc R U . . .
C75 C -0.15402(10) -0.38521(11) 0.56266(10) 0.0317(7) Uani 1 1 d . . . . .
C76 C -0.19193(11) -0.42160(11) 0.58041(11) 0.0338(7) Uani 1 1 d . . . . .
H76 H -0.2127 -0.4428 0.5587 0.041 Uiso 1 1 calc R U . . .
C77 C -0.19971(11) -0.42728(11) 0.62955(11) 0.0347(7) Uani 1 1 d . . . . .
H77 H -0.2257 -0.4523 0.6413 0.042 Uiso 1 1 calc R U . . .
C78 C -0.14634(11) -0.37856(12) 0.50880(11) 0.0352(7) Uani 1 1 d . . . . .
C79 C 0.07620(9) -0.00488(10) 0.35948(10) 0.0282(6) Uani 1 1 d . . . . .
O1W O 0.21348(7) -0.17071(7) 1.06924(7) 0.0322(5) Uani 1 1 d . . . . .
H1WA H 0.2354 -0.1482 1.0577 0.048 Uiso 1 1 d R U . . .
H1WB H 0.2174 -0.1593 1.0967 0.048 Uiso 1 1 d R U . . .
O2W O 0.14421(7) -0.13699(7) 1.06437(7) 0.0353(5) Uani 1 1 d . . . . .
H2WA H 0.1299 -0.1459 1.0902 0.053 Uiso 1 1 d R U . . .
H2WB H 0.1255 -0.1348 1.0474 0.053 Uiso 1 1 d R U . . .
O3W O 0.10777(7) -0.23733(7) 1.06971(7) 0.0345(5) Uani 1 1 d . . . . .
H3WA H 0.1031 -0.2624 1.0611 0.052 Uiso 1 1 d R U . . .
H3WB H 0.1039 -0.2338 1.0988 0.052 Uiso 1 1 d R U . . .
O4W O 0.02047(8) -0.04078(8) 0.26463(8) 0.0400(5) Uani 1 1 d . . . . .
H4WA H 0.0416 -0.0418 0.2778 0.060 Uiso 1 1 d R U . . .
H4WB H 0.0287 -0.0305 0.2368 0.060 Uiso 1 1 d R U . . .
O5W O 0.2752(3) -0.2985(3) 0.6893(3) 0.199(3) Uiso 1 1 d . . . . .
O6W O 0.2935(2) -0.2885(2) 0.7929(2) 0.172(2) Uiso 1 1 d . . . . .
O7W O 0.1735(5) -0.4141(6) 0.7212(6) 0.153(6) Uiso 0.4 1 d . . P D 1
O7W' O 0.1812(3) -0.3880(3) 0.7106(3) 0.118(3) Uiso 0.6 1 d . . P E 2
O8W O -0.0149(3) -0.2541(3) 0.5037(3) 0.0309(19) Uani 0.25 1 d . . P F 1
O8W' O 0.01933(16) -0.24523(13) 0.50915(14) 0.0664(11) Uani 0.75 1 d . . P G 2
O9W O 0.14234(9) -0.25373(8) 0.50307(8) 0.0467(6) Uani 1 1 d G . . H 2
H9WA H 0.1699 -0.2371 0.5042 0.070 Uiso 1 1 d R U . H 2
H9WB H 0.1338 -0.2572 0.4743 0.070 Uiso 1 1 d R U . H 2
O10W O 0.16510(11) -0.08650(10) 0.48595(9) 0.0665(9) Uani 1 1 d . . . I 2
H10A H 0.1536 -0.0958 0.4588 0.100 Uiso 1 1 d R U . I 2
H10B H 0.1908 -0.0828 0.4861 0.100 Uiso 1 1 d R U . I 2
O11W O -0.00727(9) -0.27126(9) 0.60363(9) 0.0520(7) Uani 1 1 d . . . J 2
H11A H 0.0170 -0.2604 0.6183 0.078 Uiso 1 1 d R U . J 2
H11B H -0.0027 -0.2629 0.5748 0.078 Uiso 1 1 d R U . J 2
O12W O -0.04909(8) -0.24143(8) 0.66302(9) 0.0463(6) Uani 1 1 d . . . K 2
H12A H -0.0358 -0.2485 0.6428 0.069 Uiso 1 1 d R U . K 2
H12B H -0.0690 -0.2402 0.6473 0.069 Uiso 1 1 d R U . K 2
O13W O -0.07183(8) -0.29160(8) 0.74519(8) 0.0462(6) Uani 1 1 d . . . L 2
H13A H -0.0681 -0.2760 0.7207 0.069 Uiso 1 1 d R U . L 2
H13B H -0.0938 -0.3163 0.7384 0.069 Uiso 1 1 d R U . L 2
O14W O 0.08054(10) -0.34295(9) 1.07551(9) 0.0591(7) Uani 1 1 d . . . M 2
H14A H 0.0651 -0.3694 1.0668 0.089 Uiso 1 1 d R U . M 2
H14B H 0.0895 -0.3288 1.0496 0.089 Uiso 1 1 d R U . M 2
O15W O 0.22314(10) -0.13789(9) 1.15973(8) 0.0583(8) Uani 1 1 d G . . N 2
H15A H 0.2089 -0.1244 1.1600 0.087 Uiso 1 1 d R U . N 2
H15B H 0.2286 -0.1418 1.1882 0.087 Uiso 1 1 d R U . N 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'
Mn Mn 0.3368 0.7283 '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
O1 Mn1 O4 90.26(10) . 14_556
O1 Mn1 O2W 178.82(10) . .
O4 Mn1 O2W 88.56(9) 14_556 .
O1 Mn1 O31 90.71(9) . .
O4 Mn1 O31 84.88(8) 14_556 .
O2W Mn1 O31 89.28(8) . .
O1 Mn1 O3W 92.56(9) . .
O4 Mn1 O3W 176.13(9) 14_556 .
O2W Mn1 O3W 88.62(8) . .
O31 Mn1 O3W 92.43(8) . .
O1 Mn1 O1W 87.99(8) . .
O4 Mn1 O1W 89.37(8) 14_556 .
O2W Mn1 O1W 91.90(8) . .
O31 Mn1 O1W 174.10(8) . .
O3W Mn1 O1W 93.37(8) . .
O33 Mn2 O33 88.74(9) 2 3
O33 Mn2 O33 88.74(9) 2 .
O33 Mn2 O33 88.74(9) 3 .
O33 Mn2 O4W 90.19(8) 2 3
O33 Mn2 O4W 86.00(8) 3 3
O33 Mn2 O4W 174.65(9) . 3
O33 Mn2 O4W 86.00(8) 2 2
O33 Mn2 O4W 174.65(9) 3 2
O33 Mn2 O4W 90.19(8) . 2
O4W Mn2 O4W 94.97(8) 3 2
O33 Mn2 O4W 174.65(9) 2 .
O33 Mn2 O4W 90.19(8) 3 .
O33 Mn2 O4W 86.00(8) . .
O4W Mn2 O4W 94.97(8) 3 .
O4W Mn2 O4W 94.97(8) 2 .
C1 O1 Mn1 133.8(2) . .
C26 O4 Mn1 131.5(2) . 15_446
C13 N1 C9 120.2(3) . .
C13 N1 C8 119.8(3) . .
C9 N1 C8 119.9(3) . .
C17 N2 C16 120.4(3) . .
C17 N2 C19 119.8(3) . .
C16 N2 C19 119.8(2) . .
O2 C1 O1 126.0(3) . .
O2 C1 C2 118.7(3) . .
O1 C1 C2 115.3(3) . .
C7 C2 C3 119.1(3) . .
C7 C2 C1 120.1(3) . .
C3 C2 C1 120.7(3) . .
C4 C3 C2 120.6(3) . .
C5 C4 C3 119.8(3) . .
C4 C5 C6 119.8(3) . .
C4 C5 C8 120.3(3) . .
C6 C5 C8 119.8(3) . .
C5 C6 C7 120.4(3) . .
C6 C7 C2 120.2(3) . .
N1 C8 C5 111.5(3) . .
N1 C9 C10 120.7(3) . .
C9 C10 C11 120.9(3) . .
C10 C11 C12 116.9(3) . .
C10 C11 C14 121.9(3) . .
C12 C11 C14 121.1(3) . .
C13 C12 C11 119.9(3) . .
N1 C13 C12 121.3(3) . .
C18 C14 C15 117.1(3) . .
C18 C14 C11 121.5(3) . .
C15 C14 C11 121.3(3) . .
C16 C15 C14 119.7(3) . .
N2 C16 C15 121.2(3) . .
N2 C17 C18 120.7(3) . .
C17 C18 C14 120.9(3) . .
N2 C19 C20 110.7(2) . .
C21 C20 C25 119.4(3) . .
C21 C20 C19 120.9(3) . .
C25 C20 C19 119.6(3) . .
C22 C21 C20 120.7(3) . .
C21 C22 C23 119.9(3) . .
C24 C23 C22 119.6(3) . .
C24 C23 C26 119.9(3) . .
C22 C23 C26 120.6(3) . .
C25 C24 C23 120.3(3) . .
C24 C25 C20 120.0(3) . .
O4 C26 O3 125.6(3) . .
O4 C26 C23 116.2(3) . .
O3 C26 C23 118.2(3) . .
C31 O31 Mn1 127.2(2) . .
C79 O33 Mn2 130.8(2) . .
C39 N31 C43 120.4(3) . .
C39 N31 C38 120.0(3) . .
C43 N31 C38 119.6(3) . .
C46 N32 C47 120.2(2) . .
C46 N32 C49 120.5(2) . .
C47 N32 C49 119.3(2) . .
O31 C31 O32 125.8(3) . .
O31 C31 C32 117.3(3) . .
O32 C31 C32 117.0(3) . .
C37 C32 C33 119.0(3) . .
C37 C32 C31 121.3(3) . .
C33 C32 C31 119.7(3) . .
C32 C33 C34 120.5(3) . .
C35 C34 C33 120.3(3) . .
C34 C35 C36 119.3(3) . .
C34 C35 C38 119.5(3) . .
C36 C35 C38 121.2(3) . .
C37 C36 C35 120.1(3) . .
C32 C37 C36 120.7(3) . .
N31 C38 C35 111.3(2) . .
N31 C39 C40 120.8(3) . .
C39 C40 C41 120.3(3) . .
C42 C41 C40 117.4(3) . .
C42 C41 C44 120.7(3) . .
C40 C41 C44 121.9(3) . .
C43 C42 C41 120.5(3) . .
N31 C43 C42 120.6(3) . .
C48 C44 C45 117.0(3) . .
C48 C44 C41 121.7(3) . .
C45 C44 C41 121.3(3) . .
C46 C45 C44 120.5(3) . .
N32 C46 C45 120.9(3) . .
N32 C47 C48 120.5(3) . .
C47 C48 C44 120.7(3) . .
N32 C49 C50 111.2(2) . .
C55 C50 C51 119.5(3) . .
C55 C50 C49 120.1(3) . .
C51 C50 C49 120.5(3) . .
C52 C51 C50 119.9(3) . .
C53 C52 C51 120.4(3) . .
C54 C53 C52 119.4(3) . .
C54 C53 C79 119.8(3) . .
C52 C53 C79 120.8(3) . .
C55 C54 C53 120.0(3) . .
C50 C55 C54 120.8(3) . .
O71 C71 O72 124.6(3) . .
O71 C71 C72 117.8(3) . .
O72 C71 C72 117.5(3) . .
C73 C72 C77 119.1(3) . .
C73 C72 C71 120.6(3) . .
C77 C72 C71 120.3(3) . .
C72 C73 C74 120.4(3) . .
C75 C74 C73 120.4(3) . .
C74 C75 C76 119.3(3) . .
C74 C75 C78 120.3(3) . .
C76 C75 C78 120.3(3) . .
C77 C76 C75 120.6(3) . .
C76 C77 C72 120.0(3) . .
O73 C78 O74 125.6(3) . .
O73 C78 C75 117.7(3) . .
O74 C78 C75 116.7(3) . .
O34 C79 O33 126.2(3) . .
O34 C79 C53 117.8(3) . .
O33 C79 C53 116.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.089(2) .
Mn1 O4 2.150(2) 14_556
Mn1 O2W 2.192(2) .
Mn1 O31 2.191(2) .
Mn1 O3W 2.212(2) .
Mn1 O1W 2.231(2) .
Mn2 O33 2.151(2) 2
Mn2 O33 2.151(2) 3
Mn2 O33 2.151(2) .
Mn2 O4W 2.216(2) 3
Mn2 O4W 2.216(2) 2
Mn2 O4W 2.216(2) .
O1 C1 1.260(4) .
O2 C1 1.241(4) .
O3 C26 1.252(4) .
O4 C26 1.244(4) .
O4 Mn1 2.150(2) 15_446
N1 C13 1.333(4) .
N1 C9 1.350(4) .
N1 C8 1.500(4) .
N2 C17 1.339(4) .
N2 C16 1.342(4) .
N2 C19 1.499(4) .
C1 C2 1.515(4) .
C2 C7 1.387(4) .
C2 C3 1.397(4) .
C3 C4 1.386(4) .
C4 C5 1.385(4) .
C5 C6 1.385(4) .
C5 C8 1.512(4) .
C6 C7 1.386(4) .
C9 C10 1.364(5) .
C10 C11 1.388(4) .
C11 C12 1.404(4) .
C11 C14 1.481(4) .
C12 C13 1.372(4) .
C14 C18 1.391(4) .
C14 C15 1.400(4) .
C15 C16 1.375(4) .
C17 C18 1.364(4) .
C19 C20 1.513(4) .
C20 C21 1.384(4) .
C20 C25 1.395(4) .
C21 C22 1.383(4) .
C22 C23 1.391(4) .
C23 C24 1.390(4) .
C23 C26 1.517(4) .
C24 C25 1.383(4) .
O31 C31 1.245(4) .
O32 C31 1.259(4) .
O33 C79 1.254(4) .
O34 C79 1.252(4) .
N31 C39 1.339(4) .
N31 C43 1.343(4) .
N31 C38 1.499(4) .
N32 C46 1.347(4) .
N32 C47 1.354(4) .
N32 C49 1.496(4) .
C31 C32 1.512(4) .
C32 C37 1.385(4) .
C32 C33 1.385(4) .
C33 C34 1.390(4) .
C34 C35 1.381(4) .
C35 C36 1.390(4) .
C35 C38 1.516(4) .
C36 C37 1.386(4) .
C39 C40 1.372(4) .
C40 C41 1.390(4) .
C41 C42 1.386(4) .
C41 C44 1.485(4) .
C42 C43 1.372(4) .
C44 C48 1.395(4) .
C44 C45 1.398(4) .
C45 C46 1.366(4) .
C47 C48 1.370(4) .
C49 C50 1.507(4) .
C50 C55 1.385(4) .
C50 C51 1.396(4) .
C51 C52 1.394(4) .
C52 C53 1.393(4) .
C53 C54 1.392(4) .
C53 C79 1.511(4) .
C54 C55 1.389(4) .
O71 C71 1.261(4) .
O72 C71 1.262(4) .
O73 C78 1.247(4) .
O74 C78 1.263(4) .
C71 C72 1.510(4) .
C72 C73 1.389(5) .
C72 C77 1.394(4) .
C73 C74 1.390(4) .
C74 C75 1.379(5) .
C75 C76 1.389(5) .
C75 C78 1.517(4) .
C76 C77 1.387(4) .
