#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/30/2013044.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2013044
loop_
_publ_author_name
'Choi, Jong-Ha'
'Suzuki, Takayoshi'
'Kaizaki, Sumio'
_publ_section_title
;Bis[trans-dibromo(2,2-dimethylpropane-1,3-diamine-κ²N,N')chromium(III)]
 dibromide hydrogen perchlorate hexahydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m539
_journal_page_last               m541
_journal_paper_doi               10.1107/S0108270102018231
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cr Br2 (C5 H14 N2)2]2 Br2, H Cl O4, 6H2 O'
_chemical_formula_moiety
'H 1+, (C10 H28 Br2 Cr N4 1+)2, (Br 1-)2, Cl O4 1-, (H2 O)6'
_chemical_formula_sum            'C20 H69 Br6 Cl Cr2 N8 O10'
_chemical_formula_weight         1200.74
_chemical_name_common            trans-{CrBr₂(Me₂tn)₂]Br.0.5HClO₄.3H₂O
_chemical_name_systematic
;
trans-Dibromobis(2,2-dimethyl-1,3-diaminopropane)chromium(III) Bromide
Hemi(hydrogen perchlorate) Trihydrate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.6240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.3862(8)
_cell_length_b                   24.7393(8)
_cell_length_c                   8.3230(3)
_cell_measurement_reflns_used    24876
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.6
_cell_volume                     4607.6(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Cooperation & Rigaku, 2000)'
_computing_molecular_graphics    'ORTEP (Johnson, 1970)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20618
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    5.781
_exptl_absorpt_correction_T_max  0.560
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.598
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0520P)²+9.0033P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                4188
_reflns_number_total             5320
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob1082.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C20 H69 Br6 Cl1 Cr2 N8 O10'
_cod_database_code               2013044
_cod_database_fobs_code          2013044
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'-x, -y, -z'
'-x, y, -z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Br3 0.29087(2) 0.176534(16) 0.50962(4) 0.04806(13) Uani d . 1 . . Br
Br11 0.19102(2) 0.335225(17) -0.00718(5) 0.05015(13) Uani d . 1 . . Br
Br21 0.21757(3) 0.0000 0.10304(7) 0.05798(18) Uani d S 1 . . Br
Br22 0.31308(3) 0.0000 0.64692(6) 0.05400(17) Uani d S 1 . . Br
Cr1 0.2500 0.2500 0.0000 0.03191(18) Uani d S 1 . . Cr
Cr2 0.26574(4) 0.0000 0.37796(9) 0.03325(18) Uani d S 1 . . Cr
Cl 0.0000 0.16923(8) 0.5000 0.0705(5) Uani d S 1 . . Cl
O1 0.4979(2) 0.1581(2) 0.1407(6) 0.1096(16) Uani d . 1 . . O
O2 0.4230(2) 0.2077(2) 0.3351(6) 0.1109(16) Uani d . 1 . . O
O3 0.0933(2) 0.3843(2) 0.2930(6) 0.1143(16) Uani d . 1 . . O
O41 0.0122(4) 0.1410(4) 0.6354(7) 0.201(4) Uani d . 1 . . O
O42 0.0445(6) 0.2016(5) 0.4612(12) 0.318(8) Uani d . 1 . . O
N11 0.19109(14) 0.21564(14) -0.1693(3) 0.0415(7) Uani d . 1 . . N
H11M 0.1638 0.2410 -0.1963 0.049 Uiso calc R 1 . . H
H11N 0.2120 0.2089 -0.2578 0.049 Uiso calc R 1 . . H
N12 0.19988(14) 0.22128(13) 0.1883(3) 0.0377(7) Uani d . 1 . . N
H12M 0.2250 0.2175 0.2739 0.047 Uiso calc R 1 . . H
H12N 0.1738 0.2474 0.2130 0.047 Uiso calc R 1 . . H
N21 0.32399(15) -0.05930(13) 0.3001(4) 0.0432(7) Uani d . 1 . . N
H21M 0.3167 -0.0894 0.3572 0.053 Uiso calc R 1 . . H
H21N 0.3136 -0.0667 0.1972 0.053 Uiso calc R 1 . . H
N22 0.20486(15) -0.05914(13) 0.4460(4) 0.0446(7) Uani d . 1 . . N
H22M 0.1816 -0.0665 0.3588 0.055 Uiso calc R 1 . . H
H22N 0.2261 -0.0893 0.4680 0.055 Uiso calc R 1 . . H
C11 0.15758(19) 0.16518(17) -0.1308(5) 0.0479(10) Uani d . 1 . . C
H11A 0.1857 0.1354 -0.1225 0.061 Uiso calc R 1 . . H
H11B 0.1297 0.1573 -0.2191 0.061 Uiso calc R 1 . . H
C12 0.12281(18) 0.16832(18) 0.0254(5) 0.0477(9) Uani d . 1 . . C
C13 0.16552(19) 0.17025(16) 0.1717(5) 0.0448(9) Uani d . 1 . . C
H13A 0.1427 0.1651 0.2677 0.057 Uiso calc R 1 . . H
H13B 0.1934 0.1404 0.1649 0.057 Uiso calc R 1 . . H
C14 0.07988(19) 0.2160(2) 0.0238(6) 0.0610(12) Uani d . 1 . . C
H14A 0.1021 0.2491 0.0172 0.073 Uiso calc R 1 . . H
H14B 0.0576 0.2159 0.1206 0.073 Uiso calc R 1 . . H
H14C 0.0529 0.2132 -0.0675 0.073 Uiso calc R 1 . . H
C15 0.0877(2) 0.1150(2) 0.0352(7) 0.0693(13) Uani d . 1 . . C
H15A 0.0641 0.1152 0.1297 0.090 Uiso calc R 1 . . H
H15B 0.1151 0.0852 0.0403 0.090 Uiso calc R 1 . . H
H15C 0.0619 0.1114 -0.0584 0.090 Uiso calc R 1 . . H
C21 0.38967(19) -0.05071(17) 0.3070(5) 0.0501(10) Uani d . 1 . . C
H21A 0.4087 -0.0816 0.2583 0.065 Uiso calc R 1 . . H
H21B 0.4030 -0.0493 0.4188 0.065 Uiso calc R 1 . . H
C22 0.4106(3) 0.0000 0.2241(7) 0.0453(13) Uani d S 1 . . C
C24 0.3906(3) 0.0000 0.0467(7) 0.0617(17) Uani d S 1 . . C
H24A 0.3478 0.0006 0.0384 0.075 Uiso calc SR 0.5 . . H
H24B 0.4052 -0.0320 -0.0043 0.075 Uiso calc PR 0.50 . . H
H24C 0.4064 0.0314 -0.0052 0.075 Uiso calc PR 0.50 . . H
C25 0.4793(3) 0.0000 0.2378(9) 0.0667(19) Uani d S 1 . . C
H25A 0.4917 -0.0006 0.3491 0.080 Uiso calc SR 0.5 . . H
H25B 0.4945 0.0320 0.1880 0.080 Uiso calc PR 0.50 . . H
H25C 0.4945 -0.0314 0.1847 0.080 Uiso calc PR 0.50 . . H
C27 0.1262(3) 0.0000 0.5701(7) 0.0495(14) Uani d S 1 . . C
C28 0.16419(19) -0.05075(17) 0.5826(5) 0.0500(10) Uani d . 1 . . C
H28A 0.1881 -0.0492 0.6816 0.066 Uiso calc R 1 . . H
H28B 0.1379 -0.0818 0.5895 0.066 Uiso calc R 1 . . H
C29 0.0869(3) 0.0000 0.4162(8) 0.0617(17) Uani d S 1 . . C
H29A 0.1118 0.0000 0.3242 0.075 Uiso calc SR 1 . . H
H29B 0.0621 0.0317 0.4141 0.075 Uiso calc PR 0.50 . . H
H29C 0.0621 -0.0317 0.4141 0.075 Uiso calc PR 0.50 . . H
C30 0.0858(3) 0.0000 0.7148(9) 0.071(2) Uani d S 1 . . C
H30A 0.1099 -0.0006 0.8120 0.083 Uiso calc SR 0.5 . . H
H30B 0.0606 -0.0314 0.7107 0.083 Uiso calc PR 0.50 . . H
H30C 0.0615 0.0320 0.7127 0.083 Uiso calc PR 0.50 . . H
H00 0.5000 0.1581 0.0000 0.044 Uiso d P 1.00 . . H
H01A 0.5313 0.1449 0.1884 0.044 Uiso d . 1 . . H
H01B 0.4810 0.1723 0.2281 0.044 Uiso d . 1 . . H
H02A 0.4405 0.2375 0.3768 0.044 Uiso d . 1 . . H
H02B 0.3923 0.1870 0.3665 0.044 Uiso d . 1 . . H
H03A 0.1308 0.3890 0.3327 0.044 Uiso d . 1 . . H
H03B 0.0890 0.3490 0.2657 0.044 Uiso d . 1 . . H
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'
Cr Cr 0.3209 0.6236 '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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N12 Cr1 N12 7 . 180.0 no
N12 Cr1 N11 7 . 88.54(12) no
N12 Cr1 N11 . . 91.46(12) yes
N12 Cr1 N11 7 7 91.46(12) no
N12 Cr1 N11 . 7 88.54(12) no
N11 Cr1 N11 . 7 180.0 no
N12 Cr1 Br11 7 . 89.41(9) no
N12 Cr1 Br11 . . 90.59(9) yes
N11 Cr1 Br11 . . 90.24(9) yes
N11 Cr1 Br11 7 . 89.76(9) no
N12 Cr1 Br11 7 7 90.59(9) no
N12 Cr1 Br11 . 7 89.41(9) no
N11 Cr1 Br11 . 7 89.76(9) no
N11 Cr1 Br11 7 7 90.24(9) no
Br11 Cr1 Br11 . 7 180.0 no
N21 Cr2 N21 . 2 89.79(18) yes
N21 Cr2 N22 . . 90.57(13) yes
N21 Cr2 N22 2 . 177.29(14) no
N21 Cr2 N22 . 2 177.29(14) yes
N21 Cr2 N22 2 2 90.57(13) no
N22 Cr2 N22 . 2 88.94(18) yes
N21 Cr2 Br22 . . 91.47(9) yes
N21 Cr2 Br22 2 . 91.47(9) no
N22 Cr2 Br22 . . 91.20(10) yes
N22 Cr2 Br22 2 . 91.20(10) no
N21 Cr2 Br21 . . 88.45(9) yes
N21 Cr2 Br21 2 . 88.45(9) no
N22 Cr2 Br21 . . 88.87(10) yes
N22 Cr2 Br21 2 . 88.88(10) no
Br22 Cr2 Br21 . . 179.89(4) no
O42 Cl O42 . 6_556 105.6(13) no
O42 Cl O41 . 6_556 104.2(5) no
O42 Cl O41 6_556 6_556 112.5(8) no
O42 Cl O41 . . 112.5(8) no
O42 Cl O41 6_556 . 104.2(5) no
O41 Cl O41 6_556 . 117.5(9) no
H00 O1 H01A . . 112.6 no
H00 O1 H01B . . 146.7 no
H01A O1 H01B . . 98.5 no
H02A O2 H02B . . 132.8 no
H03A O3 H03B . . 107.9 no
C11 N11 Cr1 . . 120.5(2) no
C11 N11 H11M . . 107.2 no
Cr1 N11 H11M . . 107.2 no
C11 N11 H11N . . 107.2 no
Cr1 N11 H11N . . 107.2 no
H11M N11 H11N . . 106.8 no
C13 N12 Cr1 . . 120.7(2) no
C13 N12 H12M . . 107.2 no
Cr1 N12 H12M . . 107.2 no
C13 N12 H12N . . 107.2 no
Cr1 N12 H12N . . 107.2 no
H12M N12 H12N . . 106.8 no
C21 N21 Cr2 . . 121.1(2) no
C21 N21 H21M . . 107.1 no
Cr2 N21 H21M . . 107.1 no
C21 N21 H21N . . 107.1 no
Cr2 N21 H21N . . 107.1 no
H21M N21 H21N . . 106.8 no
C28 N22 Cr2 . . 121.8(3) no
C28 N22 H22M . . 106.9 no
Cr2 N22 H22M . . 106.9 no
C28 N22 H22N . . 106.9 no
Cr2 N22 H22N . . 106.9 no
H22M N22 H22N . . 106.7 no
N11 C11 C12 . . 114.1(3) no
N11 C11 H11A . . 108.7 no
C12 C11 H11A . . 108.7 no
N11 C11 H11B . . 108.7 no
C12 C11 H11B . . 108.7 no
H11A C11 H11B . . 107.6 no
C14 C12 C13 . . 111.3(4) no
C14 C12 C11 . . 111.5(4) no
C13 C12 C11 . . 110.8(3) no
C14 C12 C15 . . 110.0(4) no
C13 C12 C15 . . 107.1(4) no
C11 C12 C15 . . 105.9(4) no
N12 C13 C12 . . 114.4(3) no
N12 C13 H13A . . 108.7 no
C12 C13 H13A . . 108.7 no
N12 C13 H13B . . 108.7 no
C12 C13 H13B . . 108.7 no
H13A C13 H13B . . 107.6 no
C12 C14 H14A . . 109.5 no
C12 C14 H14B . . 109.5 no
H14A C14 H14B . . 109.5 no
C12 C14 H14C . . 109.5 no
H14A C14 H14C . . 109.5 no
H14B C14 H14C . . 109.5 no
C12 C15 H15A . . 109.5 no
C12 C15 H15B . . 109.5 no
H15A C15 H15B . . 109.5 no
C12 C15 H15C . . 109.5 no
H15A C15 H15C . . 109.5 no
H15B C15 H15C . . 109.5 no
N21 C21 C22 . . 114.8(4) no
N21 C21 H21A . . 108.6 no
C22 C21 H21A . . 108.6 no
N21 C21 H21B . . 108.6 no
C22 C21 H21B . . 108.6 no
H21A C21 H21B . . 107.5 no
C21 C22 C21 2 . 112.1(5) no
C21 C22 C24 2 . 110.8(3) no
C21 C22 C24 . . 110.8(3) no
C21 C22 C25 2 . 106.7(3) no
C21 C22 C25 . . 106.7(3) no
C24 C22 C25 . . 109.6(5) no
C22 C24 H24A . . 109.5 no
C22 C24 H24B . . 109.5 no
H24A C24 H24B . . 109.5 no
C22 C24 H24C . . 109.5 no
H24A C24 H24C . . 109.5 no
H24B C24 H24C . . 109.5 no
C22 C25 H25A . . 109.5 no
C22 C25 H25B . . 109.5 no
H25A C25 H25B . . 109.5 no
C22 C25 H25C . . 109.5 no
H25A C25 H25C . . 109.5 no
H25B C25 H25C . . 109.5 no
C28 C27 C28 . 2 111.6(5) no
C28 C27 C30 . . 106.8(3) no
C28 C27 C30 2 . 106.8(3) no
C28 C27 C29 . . 111.4(3) no
C28 C27 C29 2 . 111.4(3) no
C30 C27 C29 . . 108.6(5) no
N22 C28 C27 . . 114.5(4) no
N22 C28 H28A . . 108.6 no
C27 C28 H28A . . 108.6 no
N22 C28 H28B . . 108.6 no
C27 C28 H28B . . 108.6 no
H28A C28 H28B . . 107.6 no
C27 C29 H29A . . 109.5 no
C27 C29 H29B . . 109.5 no
H29A C29 H29B . . 109.5 no
C27 C29 H29C . . 109.5 no
H29A C29 H29C . . 109.5 no
H29B C29 H29C . . 109.5 no
C27 C30 H30A . . 109.5 no
C27 C30 H30B . . 109.5 no
H30A C30 H30B . . 109.5 no
C27 C30 H30C . . 109.5 no
H30A C30 H30C . . 109.5 no
H30B C30 H30C . . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br11 Cr1 . 2.4876(4) yes
Br21 Cr2 . 2.5017(9) yes
Br22 Cr2 . 2.4495(9) yes
Cr1 N12 7 2.078(3) no
Cr1 N12 . 2.078(3) yes
Cr1 N11 . 2.084(3) yes
Cr1 N11 7 2.084(3) no
Cr1 Br11 7 2.4876(4) no
Cr2 N21 . 2.078(3) yes
Cr2 N21 2 2.079(3) no
Cr2 N22 . 2.089(3) yes
Cr2 N22 2 2.089(3) no
Cl O42 . 1.325(8) no
Cl O42 6_556 1.325(8) no
Cl O41 6_556 1.347(6) no
Cl O41 . 1.348(6) no
O1 H00 . 1.173 no
O1 H01A . 0.899 no
O1 H01B . 0.899 no
O2 H02A . 0.899 no
O2 H02B . 0.900 no
O3 H03A . 0.902 no
O3 H03B . 0.905 no
N11 C11 . 1.496(5) no
N11 H11M . 0.9000 no
N11 H11N . 0.9000 no
N12 C13 . 1.483(5) no
N12 H12M . 0.9000 no
N12 H12N . 0.9000 no
N21 C21 . 1.485(5) no
N21 H21M . 0.9000 no
N21 H21N . 0.9000 no
N22 C28 . 1.491(5) no
N22 H22M . 0.9000 no
N22 H22N . 0.9000 no
C11 C12 . 1.536(6) no
C11 H11A . 0.9700 no
C11 H11B . 0.9700 no
C12 C14 . 1.522(6) no
C12 C13 . 1.527(6) no
C12 C15 . 1.539(6) no
C13 H13A . 0.9700 no
C13 H13B . 0.9700 no
C14 H14A . 0.9600 no
C14 H14B . 0.9600 no
C14 H14C . 0.9600 no
C15 H15A . 0.9600 no
C15 H15B . 0.9600 no
C15 H15C . 0.9600 no
C21 C22 . 1.512(5) no
C21 H21A . 0.9700 no
C21 H21B . 0.9700 no
C22 C21 2 1.512(5) no
C22 C24 . 1.530(8) no
C22 C25 . 1.539(9) no
C24 H24A . 0.9600 no
C24 H24B . 0.9600 no
C24 H24C . 0.9600 no
C25 H25A . 0.9600 no
C25 H25B . 0.9600 no
C25 H25C . 0.9600 no
C27 C28 . 1.518(5) no
C27 C28 2 1.518(5) no
C27 C30 . 1.527(9) no
C27 C29 . 1.534(9) no
C28 H28A . 0.9700 no
C28 H28B . 0.9700 no
C29 H29A . 0.9600 no
C29 H29B . 0.9600 no
C29 H29C . 0.9600 no
C30 H30A . 0.9600 no
C30 H30B . 0.9600 no
C30 H30C . 0.9600 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N11 H11M O2 7_555 0.90 2.57 3.438(6) 163 yes
N11 H11N Br3 1_554 0.90 2.77 3.661(3) 169 yes
N12 H12M Br3 1_555 0.90 2.62 3.496(3) 163 yes
N12 H12N Br3 7_556 0.90 3.06 3.567(3) 117 yes
N21 H21M Br3 2_555 0.90 2.58 3.475(3) 177 yes
N21 H21N Br11 8_545 0.90 2.90 3.580(3) 134 yes
N22 H22N Br3 2_555 0.90 2.62 3.516(3) 176 yes
O1 H00 O1 6_655 1.17 1.17 2.347(9) 180 yes
O1 H01A O3 4_555 0.90 1.77 2.667(7) 175 yes
O1 H01B O2 1_555 0.90 1.82 2.662(7) 155 yes
O2 H02A O42 7_556 0.90 2.05 2.890(10) 157 yes
O2 H02B Br3 1_555 0.90 2.61 3.420(5) 150 yes
O3 H03A Br3 7_556 0.90 2.70 3.383(5) 133 yes
O3 H03A Br22 7_556 0.90 3.02 3.575(5) 121 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N12 Cr1 N11 C11 7 . 149.8(3) no
N12 Cr1 N11 C11 . . -30.2(3) no
Br11 Cr1 N11 C11 . . -120.8(3) no
Br11 Cr1 N11 C11 7 . 59.2(3) no
N11 Cr1 N12 C13 . . 30.6(3) no
N11 Cr1 N12 C13 7 . -149.4(3) no
Br11 Cr1 N12 C13 . . 120.8(3) no
Br11 Cr1 N12 C13 7 . -59.2(3) no
N21 Cr2 N21 C21 2 . 33.2(3) no
N22 Cr2 N21 C21 . . -149.5(3) no
Br22 Cr2 N21 C21 . . -58.3(3) no
Br21 Cr2 N21 C21 . . 121.7(3) no
N21 Cr2 N22 C28 . . 149.5(3) no
N22 Cr2 N22 C28 2 . -33.2(4) no
Br22 Cr2 N22 C28 . . 58.0(3) no
Br21 Cr2 N22 C28 . . -122.1(3) no
Cr1 N11 C11 C12 . . 52.9(4) no
N11 C11 C12 C14 . . 55.7(5) no
N11 C11 C12 C13 . . -68.9(4) no
N11 C11 C12 C15 . . 175.3(3) no
Cr1 N12 C13 C12 . . -53.9(4) no
C14 C12 C13 N12 . . -55.2(5) no
C11 C12 C13 N12 . . 69.5(4) no
C15 C12 C13 N12 . . -175.5(4) no
Cr2 N21 C21 C22 . . -54.1(4) no
N21 C21 C22 C21 . 2 66.1(6) no
N21 C21 C22 C24 . . -58.2(5) no
N21 C21 C22 C25 . . -177.4(4) no
Cr2 N22 C28 C27 . . 54.6(5) no
C28 C27 C28 N22 2 . -66.4(6) no
C30 C27 C28 N22 . . 177.2(4) no
C29 C27 C28 N22 . . 58.8(5) no
