#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/73/7027394.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7027394
loop_
_publ_author_name
'Chang, Ho-Chol'
'Ishii, Tomohiko'
'Kondo, Mitsuru'
'Kitagawa, Susumu'
_publ_section_title
;
 Synthesis, X-ray crystal structures and properties of chromium complexes
 with semiquinonate and catecholate
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2467
_journal_paper_doi               10.1039/a902162k
_journal_year                    1999
_chemical_formula_sum            'C30 H16 Br12 Cl4 Cr O6 Se4'
_chemical_formula_weight         1940.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Thu Nov  5 16:26:25 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                111.43(4)
_cell_angle_beta                 109.39(4)
_cell_angle_gamma                83.91(4)
_cell_formula_units_Z            2
_cell_length_a                   13.523(6)
_cell_length_b                   16.177(8)
_cell_length_c                   12.406(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      16.1
_cell_measurement_theta_min      12.0
_cell_volume                     2383(2)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.05585
_diffrn_orient_matrix_UB_12      -0.04509
_diffrn_orient_matrix_UB_13      0.00854
_diffrn_orient_matrix_UB_21      0.03725
_diffrn_orient_matrix_UB_22      0.02359
_diffrn_orient_matrix_UB_23      -0.04046
_diffrn_orient_matrix_UB_31      0.04052
_diffrn_orient_matrix_UB_32      0.04269
_diffrn_orient_matrix_UB_33      0.08139
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_av_sigmaI/netI    0.183
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10417
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        -5.37
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.653
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.160
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1784.00
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.28
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.976
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     460
_refine_ls_number_reflns         3232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00009|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                3232
_reflns_number_total             9953
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            902162ksup1.cif
_cod_data_source_block           4b
_cod_original_cell_volume        2382(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C30 H16 Br12 Cl4 Cr O6 Se4 '
_cod_database_code               7027394
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
Br(1) Br -0.4094(2) 0.9403(2) 0.1815(2) 0.078(1) Uani 1.00 d
Br(2) Br -0.4175(2) 1.1468(2) 0.1777(3) 0.086(1) Uani 1.00 d
Br(3) Br -0.3079(2) 1.1898(2) 0.0038(3) 0.090(1) Uani 1.00 d
Br(4) Br -0.1920(2) 1.0275(2) -0.1657(3) 0.082(1) Uani 1.00 d
Br(5) Br -0.5959(2) 0.6523(2) -0.4401(2) 0.0693(9) Uani 1.00 d
Br(6) Br -0.5652(2) 0.5278(2) -0.7089(2) 0.0753(10) Uani 1.00 d
Br(7) Br -0.3273(2) 0.4896(2) -0.7287(2) 0.077(1) Uani 1.00 d
Br(8) Br -0.1218(2) 0.5592(2) -0.4798(2) 0.0580(9) Uani 1.00 d
Br(9) Br -0.2558(2) 0.4787(2) -0.0032(2) 0.0653(9) Uani 1.00 d
Br(10) Br -0.0249(2) 0.4592(2) 0.1914(2) 0.080(1) Uani 1.00 d
Br(11) Br 0.1624(2) 0.6069(2) 0.2817(2) 0.080(1) Uani 1.00 d
Br(12) Br 0.1223(2) 0.7648(2) 0.1574(2) 0.075(1) Uani 1.00 d
Se(1) Se -0.0509(2) 1.0343(2) 0.2464(2) 0.0567(9) Uani 1.00 d
Se(2) Se -0.1544(2) 1.1579(2) 0.4389(2) 0.0666(10) Uani 1.00 d
Se(3) Se -0.0872(2) 0.8593(2) 0.3112(2) 0.0672(10) Uani 1.00 d
Se(4) Se -0.1894(2) 0.9787(2) 0.5074(2) 0.0561(9) Uani 1.00 d
Cr(1) Cr -0.2434(3) 0.7408(2) -0.1232(3) 0.045(1) Uani 1.00 d
Cl(1) Cl 0.4696 0.0444 0.4097 1.0710 Uani 1.00 d
Cl(2) Cl 0.6107 0.1704 0.6198 0.4519 Uani 1.00 d
Cl(3) Cl 0.3983 0.2716 0.7713 0.5388 Uani 1.00 d
Cl(4) Cl 0.5248 0.3712 0.9641 0.2467 Uani 1.00 d
O(1) O -0.304(1) 0.818(1) -0.004(1) 0.054(5) Uani 1.00 d
O(2) O -0.228(1) 0.8510(9) -0.145(1) 0.045(5) Uani 1.00 d
O(3) O -0.381(1) 0.7102(9) -0.248(1) 0.044(5) Uani 1.00 d
O(4) O -0.196(1) 0.6718(9) -0.262(1) 0.041(5) Uani 1.00 d
O(5) O -0.249(1) 0.6391(9) -0.079(1) 0.044(5) Uani 1.00 d
O(6) O -0.102(1) 0.7534(9) -0.011(1) 0.050(5) Uani 1.00 d
C(1) C -0.307(2) 0.901(2) 0.007(2) 0.053(9) Uani 1.00 d
C(2) C -0.352(2) 0.971(2) 0.080(2) 0.054(9) Uani 1.00 d
C(3) C -0.351(2) 1.056(2) 0.079(2) 0.052(8) Uani 1.00 d
C(4) C -0.309(2) 1.075(1) 0.006(2) 0.059(9) Uani 1.00 d
C(5) C -0.259(2) 1.006(2) -0.069(2) 0.064(9) Uani 1.00 d
C(6) C -0.262(2) 0.920(2) -0.072(2) 0.046(8) Uani 1.00 d
C(7) C -0.377(2) 0.661(1) -0.353(2) 0.044(8) Uani 1.00 d
C(8) C -0.462(2) 0.627(1) -0.460(2) 0.036(7) Uani 1.00 d
C(9) C -0.450(2) 0.574(1) -0.569(2) 0.055(9) Uani 1.00 d
C(10) C -0.345(2) 0.557(1) -0.577(2) 0.054(8) Uani 1.00 d
C(11) C -0.260(2) 0.587(1) -0.472(2) 0.037(7) Uani 1.00 d
C(12) C -0.273(2) 0.639(1) -0.364(2) 0.032(7) Uani 1.00 d
C(13) C -0.162(2) 0.628(1) -0.002(2) 0.041(8) Uani 1.00 d
C(14) C -0.146(2) 0.558(1) 0.043(2) 0.046(7) Uani 1.00 d
C(15) C -0.050(2) 0.551(1) 0.127(2) 0.044(8) Uani 1.00 d
C(16) C 0.034(2) 0.612(2) 0.166(2) 0.051(8) Uani 1.00 d
C(17) C 0.019(2) 0.681(2) 0.119(2) 0.056(9) Uani 1.00 d
C(18) C -0.079(2) 0.689(2) 0.036(2) 0.046(8) Uani 1.00 d
C(19) C -0.113(2) 1.046(2) 0.364(2) 0.053(8) Uani 1.00 d
C(20) C -0.128(2) 0.970(2) 0.390(2) 0.047(8) Uani 1.00 d
C(21) C -0.064(2) 1.157(2) 0.266(2) 0.07(1) Uani 1.00 d
C(22) C -0.112(2) 1.209(2) 0.349(2) 0.07(1) Uani 1.00 d
C(23) C -0.024(2) 1.184(2) 0.186(2) 0.08(1) Uani 1.00 d
C(24) C -0.135(2) 1.305(2) 0.371(2) 0.08(1) Uani 1.00 d
C(25) C -0.140(2) 0.806(2) 0.391(2) 0.068(10) Uani 1.00 d
C(26) C -0.183(2) 0.856(2) 0.476(2) 0.08(1) Uani 1.00 d
C(27) C -0.123(3) 0.710(2) 0.356(3) 0.13(2) Uani 1.00 d
C(28) C -0.227(2) 0.823(2) 0.547(2) 0.09(1) Uani 1.00 d
C(29) C 0.5240 0.1261 0.4394 0.2619 Uani 1.00 d
C(30) C 0.4302 0.3153 0.9408 0.1845 Uani 1.00 d
H(1) H 0.0035 1.1345 0.1358 0.0964 Uiso 1.00 calc
H(2) H 0.0295 1.2282 0.2357 0.0964 Uiso 1.00 calc
H(3) H -0.0796 1.2084 0.1361 0.0964 Uiso 1.00 calc
H(4) H -0.1811 1.3114 0.3000 0.0951 Uiso 1.00 calc
H(5) H -0.1674 1.3259 0.4349 0.0951 Uiso 1.00 calc
H(6) H -0.0719 1.3371 0.3983 0.0951 Uiso 1.00 calc
H(7) H -0.0935 0.6902 0.2927 0.1479 Uiso 1.00 calc
H(8) H -0.1902 0.6803 0.3282 0.1479 Uiso 1.00 calc
H(9) H -0.0795 0.6967 0.4248 0.1479 Uiso 1.00 calc
H(10) H -0.1751 0.7931 0.5911 0.1067 Uiso 1.00 calc
H(11) H -0.2837 0.7830 0.4916 0.1067 Uiso 1.00 calc
H(12) H -0.2524 0.8715 0.6016 0.1067 Uiso 1.00 calc
H(13) H 0.5690 0.1156 0.3912 0.2916 Uiso 1.00 calc
H(14) H 0.4743 0.1697 0.4231 0.2916 Uiso 1.00 calc
H(15) H 0.3759 0.3500 0.9674 0.1949 Uiso 1.00 calc
H(16) H 0.4485 0.2700 0.9754 0.1949 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cr Cr 0.321 0.624
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Se Se -0.093 2.226
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Br Br -0.290 2.459
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 -3 1
3 -2 -2
0 -4 2
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(19) Se(1) C(21) 93(1) 1_555 1_555 1_555 yes
C(19) Se(2) C(22) 94(1) 1_555 1_555 1_555 yes
C(20) Se(3) C(25) 93(1) 1_555 1_555 1_555 yes
C(20) Se(4) C(26) 93(1) 1_555 1_555 1_555 yes
O(1) Cr(1) O(2) 82.3(6) 1_555 1_555 1_555 yes
O(1) Cr(1) O(3) 91.9(6) 1_555 1_555 1_555 yes
O(1) Cr(1) O(4) 170.8(6) 1_555 1_555 1_555 yes
O(1) Cr(1) O(5) 93.0(6) 1_555 1_555 1_555 yes
O(1) Cr(1) O(6) 94.9(6) 1_555 1_555 1_555 yes
O(2) Cr(1) O(3) 94.7(6) 1_555 1_555 1_555 yes
O(2) Cr(1) O(4) 91.7(5) 1_555 1_555 1_555 yes
O(2) Cr(1) O(5) 172.4(6) 1_555 1_555 1_555 yes
O(2) Cr(1) O(6) 90.9(6) 1_555 1_555 1_555 yes
O(3) Cr(1) O(4) 81.7(5) 1_555 1_555 1_555 yes
O(3) Cr(1) O(5) 91.4(6) 1_555 1_555 1_555 yes
O(3) Cr(1) O(6) 171.7(6) 1_555 1_555 1_555 yes
O(4) Cr(1) O(5) 93.7(5) 1_555 1_555 1_555 yes
O(4) Cr(1) O(6) 92.1(6) 1_555 1_555 1_555 yes
O(5) Cr(1) O(6) 83.4(6) 1_555 1_555 1_555 yes
C(29) Cl(1) H(13) 26.927(2) 1_555 1_555 1_555 no
C(29) Cl(1) H(14) 26.927(10) 1_555 1_555 1_555 no
H(13) Cl(1) H(14) 46.172(10) 1_555 1_555 1_555 no
Cr(1) O(1) C(1) 114(1) 1_555 1_555 1_555 yes
Cr(1) O(2) C(6) 113(1) 1_555 1_555 1_555 yes
Cr(1) O(3) C(7) 113(1) 1_555 1_555 1_555 yes
Cr(1) O(4) C(12) 113(1) 1_555 1_555 1_555 yes
Cr(1) O(5) C(13) 111(1) 1_555 1_555 1_555 yes
Cr(1) O(6) C(18) 111(1) 1_555 1_555 1_555 yes
O(1) C(1) C(2) 127(2) 1_555 1_555 1_555 yes
O(1) C(1) C(6) 114(2) 1_555 1_555 1_555 yes
C(2) C(1) C(6) 118(2) 1_555 1_555 1_555 yes
Br(1) C(2) C(1) 115(1) 1_555 1_555 1_555 yes
Br(1) C(2) C(3) 124(1) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 120(2) 1_555 1_555 1_555 yes
Br(2) C(3) C(2) 118(1) 1_555 1_555 1_555 yes
Br(2) C(3) C(4) 118(1) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 122(2) 1_555 1_555 1_555 yes
Br(3) C(4) C(3) 122(1) 1_555 1_555 1_555 yes
Br(3) C(4) C(5) 117(1) 1_555 1_555 1_555 yes
C(3) C(4) C(5) 119(2) 1_555 1_555 1_555 yes
Br(4) C(5) C(4) 122(1) 1_555 1_555 1_555 yes
Br(4) C(5) C(6) 118(2) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 118(2) 1_555 1_555 1_555 yes
O(2) C(6) C(1) 115(2) 1_555 1_555 1_555 yes
O(2) C(6) C(5) 124(2) 1_555 1_555 1_555 yes
C(1) C(6) C(5) 120(2) 1_555 1_555 1_555 yes
O(3) C(7) C(8) 126(2) 1_555 1_555 1_555 yes
O(3) C(7) C(12) 116(2) 1_555 1_555 1_555 yes
C(8) C(7) C(12) 117(2) 1_555 1_555 1_555 yes
Br(5) C(8) C(7) 115(1) 1_555 1_555 1_555 yes
Br(5) C(8) C(9) 121(1) 1_555 1_555 1_555 yes
C(7) C(8) C(9) 122(2) 1_555 1_555 1_555 yes
Br(6) C(9) C(8) 121(1) 1_555 1_555 1_555 yes
Br(6) C(9) C(10) 119(1) 1_555 1_555 1_555 yes
C(8) C(9) C(10) 118(2) 1_555 1_555 1_555 yes
Br(7) C(10) C(9) 119(1) 1_555 1_555 1_555 yes
Br(7) C(10) C(11) 121(1) 1_555 1_555 1_555 yes
C(9) C(10) C(11) 119(2) 1_555 1_555 1_555 yes
Br(8) C(11) C(10) 120(1) 1_555 1_555 1_555 yes
Br(8) C(11) C(12) 118(1) 1_555 1_555 1_555 yes
C(10) C(11) C(12) 121(2) 1_555 1_555 1_555 yes
O(4) C(12) C(7) 114(1) 1_555 1_555 1_555 yes
O(4) C(12) C(11) 124(2) 1_555 1_555 1_555 yes
C(7) C(12) C(11) 120(2) 1_555 1_555 1_555 yes
O(5) C(13) C(14) 123(2) 1_555 1_555 1_555 yes
O(5) C(13) C(18) 117(2) 1_555 1_555 1_555 yes
C(14) C(13) C(18) 119(2) 1_555 1_555 1_555 yes
Br(9) C(14) C(13) 119(1) 1_555 1_555 1_555 yes
Br(9) C(14) C(15) 120(1) 1_555 1_555 1_555 yes
C(13) C(14) C(15) 120(1) 1_555 1_555 1_555 yes
Br(10) C(15) C(14) 121(1) 1_555 1_555 1_555 yes
Br(10) C(15) C(16) 117(1) 1_555 1_555 1_555 yes
C(14) C(15) C(16) 120(1) 1_555 1_555 1_555 yes
Br(11) C(16) C(15) 122(1) 1_555 1_555 1_555 yes
Br(11) C(16) C(17) 118(1) 1_555 1_555 1_555 yes
C(15) C(16) C(17) 119(2) 1_555 1_555 1_555 yes
Br(12) C(17) C(16) 124(1) 1_555 1_555 1_555 yes
Br(12) C(17) C(18) 116(1) 1_555 1_555 1_555 yes
C(16) C(17) C(18) 118(2) 1_555 1_555 1_555 yes
O(6) C(18) C(13) 114(2) 1_555 1_555 1_555 yes
O(6) C(18) C(17) 123(1) 1_555 1_555 1_555 yes
C(13) C(18) C(17) 121(2) 1_555 1_555 1_555 yes
Se(1) C(19) Se(2) 116(1) 1_555 1_555 1_555 yes
Se(1) C(19) C(20) 119(1) 1_555 1_555 1_555 yes
Se(2) C(19) C(20) 123(1) 1_555 1_555 1_555 yes
Se(3) C(20) Se(4) 116(1) 1_555 1_555 1_555 yes
Se(3) C(20) C(19) 122(1) 1_555 1_555 1_555 yes
Se(4) C(20) C(19) 121(1) 1_555 1_555 1_555 yes
Se(1) C(21) C(22) 117(1) 1_555 1_555 1_555 yes
Se(1) C(21) C(23) 115(1) 1_555 1_555 1_555 yes
C(22) C(21) C(23) 127(2) 1_555 1_555 1_555 yes
Se(2) C(22) C(21) 118(1) 1_555 1_555 1_555 yes
Se(2) C(22) C(24) 116(1) 1_555 1_555 1_555 yes
C(21) C(22) C(24) 124(2) 1_555 1_555 1_555 yes
C(21) C(23) H(1) 110(2) 1_555 1_555 1_555 no
C(21) C(23) H(2) 108(2) 1_555 1_555 1_555 no
C(21) C(23) H(3) 109(2) 1_555 1_555 1_555 no
H(1) C(23) H(2) 109(2) 1_555 1_555 1_555 no
H(1) C(23) H(3) 109(2) 1_555 1_555 1_555 no
H(2) C(23) H(3) 108(2) 1_555 1_555 1_555 no
C(22) C(24) H(4) 109(2) 1_555 1_555 1_555 no
C(22) C(24) H(5) 108(2) 1_555 1_555 1_555 no
C(22) C(24) H(6) 110(2) 1_555 1_555 1_555 no
H(4) C(24) H(5) 108(2) 1_555 1_555 1_555 no
H(4) C(24) H(6) 111(2) 1_555 1_555 1_555 no
H(5) C(24) H(6) 108(2) 1_555 1_555 1_555 no
Se(3) C(25) C(26) 119(1) 1_555 1_555 1_555 yes
Se(3) C(25) C(27) 113(1) 1_555 1_555 1_555 yes
Se(3) C(25) H(7) 87(1) 1_555 1_555 1_555 no
Se(3) C(25) H(8) 126(1) 1_555 1_555 1_555 no
Se(3) C(25) H(9) 123(1) 1_555 1_555 1_555 no
C(26) C(25) C(27) 126(2) 1_555 1_555 1_555 yes
C(26) C(25) H(7) 153(1) 1_555 1_555 1_555 no
C(26) C(25) H(8) 110(1) 1_555 1_555 1_555 no
C(26) C(25) H(9) 110(1) 1_555 1_555 1_555 no
C(27) C(25) H(7) 26(1) 1_555 1_555 1_555 no
C(27) C(25) H(8) 27(1) 1_555 1_555 1_555 no
C(27) C(25) H(9) 26(1) 1_555 1_555 1_555 no
H(7) C(25) H(8) 45.8(6) 1_555 1_555 1_555 no
H(7) C(25) H(9) 45.8(6) 1_555 1_555 1_555 no
H(8) C(25) H(9) 45.8(5) 1_555 1_555 1_555 no
Se(4) C(26) C(25) 117(1) 1_555 1_555 1_555 yes
Se(4) C(26) C(28) 117(1) 1_555 1_555 1_555 yes
Se(4) C(26) H(11) 126(1) 1_555 1_555 1_555 no
Se(4) C(26) H(12) 90(1) 1_555 1_555 1_555 no
C(25) C(26) C(28) 124(2) 1_555 1_555 1_555 yes
C(25) C(26) H(11) 109(1) 1_555 1_555 1_555 no
C(25) C(26) H(12) 151(1) 1_555 1_555 1_555 no
C(28) C(26) H(11) 26(1) 1_555 1_555 1_555 no
C(28) C(26) H(12) 26(1) 1_555 1_555 1_555 no
H(11) C(26) H(12) 45.7(6) 1_555 1_555 1_555 no
C(25) C(27) H(7) 110(2) 1_555 1_555 1_555 no
C(25) C(27) H(8) 108(3) 1_555 1_555 1_555 no
C(25) C(27) H(9) 109(2) 1_555 1_555 1_555 no
H(7) C(27) H(8) 109(3) 1_555 1_555 1_555 no
H(7) C(27) H(9) 110(3) 1_555 1_555 1_555 no
H(8) C(27) H(9) 108(2) 1_555 1_555 1_555 no
C(26) C(28) H(10) 109(2) 1_555 1_555 1_555 no
C(26) C(28) H(11) 108(2) 1_555 1_555 1_555 no
C(26) C(28) H(12) 108(2) 1_555 1_555 1_555 no
H(10) C(28) H(11) 110(2) 1_555 1_555 1_555 no
H(10) C(28) H(12) 110(2) 1_555 1_555 1_555 no
H(11) C(28) H(12) 109(2) 1_555 1_555 1_555 no
Cl(1) C(29) H(13) 109.45(1) 1_555 1_555 1_555 no
Cl(1) C(29) H(14) 109.45(2) 1_555 1_555 1_555 no
H(13) C(29) H(14) 109.46(2) 1_555 1_555 1_555 no
Cl(3) C(30) Cl(4) 94.653(2) 1_555 1_555 1_555 yes
Cl(3) C(30) H(15) 113.041(10) 1_555 1_555 1_555 no
Cl(3) C(30) H(16) 113.041(2) 1_555 1_555 1_555 no
Cl(4) C(30) H(15) 113.04(2) 1_555 1_555 1_555 no
Cl(4) C(30) H(16) 113.04(1) 1_555 1_555 1_555 no
H(15) C(30) H(16) 109.460(2) 1_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br(1) C(2) 1.90(2) 1_555 1_555 yes
Br(2) C(3) 1.90(2) 1_555 1_555 yes
Br(3) C(4) 1.87(2) 1_555 1_555 yes
Br(4) C(5) 1.86(2) 1_555 1_555 yes
Br(5) C(8) 1.88(2) 1_555 1_555 yes
Br(6) C(9) 1.87(2) 1_555 1_555 yes
Br(7) C(10) 1.88(2) 1_555 1_555 yes
Br(8) C(11) 1.90(2) 1_555 1_555 yes
Br(9) C(14) 1.87(2) 1_555 1_555 yes
Br(10) C(15) 1.88(2) 1_555 1_555 yes
Br(11) C(16) 1.87(2) 1_555 1_555 yes
Br(12) C(17) 1.86(2) 1_555 1_555 yes
Se(1) C(19) 1.85(2) 1_555 1_555 yes
Se(1) C(21) 1.90(3) 1_555 1_555 yes
Se(2) C(19) 1.83(2) 1_555 1_555 yes
Se(2) C(22) 1.86(2) 1_555 1_555 yes
Se(3) C(20) 1.82(2) 1_555 1_555 yes
Se(3) C(25) 1.86(2) 1_555 1_555 yes
Se(4) C(20) 1.87(2) 1_555 1_555 yes
Se(4) C(26) 1.87(2) 1_555 1_555 yes
Cr(1) O(1) 1.91(1) 1_555 1_555 yes
Cr(1) O(2) 1.94(1) 1_555 1_555 yes
Cr(1) O(3) 1.96(1) 1_555 1_555 yes
Cr(1) O(4) 1.95(1) 1_555 1_555 yes
Cr(1) O(5) 1.93(1) 1_555 1_555 yes
Cr(1) O(6) 1.93(1) 1_555 1_555 yes
Cl(1) C(29) 1.4472(2) 1_555 1_555 yes
Cl(3) C(30) 1.867 1_555 1_555 yes
Cl(4) C(30) 1.5316(5) 1_555 1_555 yes
O(1) C(1) 1.31(2) 1_555 1_555 yes
O(2) C(6) 1.31(2) 1_555 1_555 yes
O(3) C(7) 1.27(2) 1_555 1_555 yes
O(4) C(12) 1.31(2) 1_555 1_555 yes
O(5) C(13) 1.29(2) 1_555 1_555 yes
O(6) C(18) 1.33(2) 1_555 1_555 yes
C(1) C(2) 1.40(3) 1_555 1_555 yes
C(1) C(6) 1.44(3) 1_555 1_555 yes
C(2) C(3) 1.37(3) 1_555 1_555 yes
C(3) C(4) 1.35(3) 1_555 1_555 yes
C(4) C(5) 1.45(3) 1_555 1_555 yes
C(5) C(6) 1.39(3) 1_555 1_555 yes
C(7) C(8) 1.41(3) 1_555 1_555 yes
C(7) C(12) 1.45(3) 1_555 1_555 yes
C(8) C(9) 1.36(3) 1_555 1_555 yes
C(9) C(10) 1.45(3) 1_555 1_555 yes
C(10) C(11) 1.38(3) 1_555 1_555 yes
C(11) C(12) 1.36(2) 1_555 1_555 yes
C(13) C(14) 1.41(3) 1_555 1_555 yes
C(13) C(18) 1.41(3) 1_555 1_555 yes
C(14) C(15) 1.39(3) 1_555 1_555 yes
C(15) C(16) 1.43(3) 1_555 1_555 yes
C(16) C(17) 1.41(3) 1_555 1_555 yes
C(17) C(18) 1.41(3) 1_555 1_555 yes
C(19) C(20) 1.43(3) 1_555 1_555 yes
C(21) C(22) 1.36(3) 1_555 1_555 yes
C(21) C(23) 1.49(3) 1_555 1_555 yes
C(22) C(24) 1.49(3) 1_555 1_555 yes
C(25) C(26) 1.34(3) 1_555 1_555 yes
C(25) C(27) 1.46(3) 1_555 1_555 yes
C(26) C(28) 1.48(3) 1_555 1_555 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Br(1) Cl(1) 3.541(3) 1_555 1_465
Br(2) O(3) 3.51(1) 1_555 2_475
Br(3) Cl(4) 3.589(3) 1_555 1_464
Br(4) Br(12) 3.542(4) 1_555 2_575
Br(6) O(5) 3.52(1) 1_555 2_464
Br(6) Br(9) 3.559(3) 1_555 2_464
Br(7) Cl(4) 3.551(3) 1_555 1_453
Br(8) Br(10) 3.573(3) 1_555 2_565
Br(9) Cl(4) 3.431(3) 1_555 1_454
Br(10) O(4) 3.53(1) 1_555 2_565
Br(10) C(18) 3.55(2) 1_555 2_565
Se(3) C(17) 3.52(2) 1_555 1_555
Se(3) C(18) 3.55(2) 1_555 1_555
Cl(3) C(25) 3.50(3) 1_555 2_566
Cl(3) C(27) 3.55(4) 1_555 2_566
Cl(3) C(26) 3.59(3) 1_555 2_566
O(1) C(30) 3.32(1) 1_555 2_566
O(2) C(23) 3.57(3) 1_555 2_575
O(5) C(30) 3.30(1) 1_555 2_566
C(15) C(27) 3.42(4) 1_555 1_555
C(16) C(27) 3.53(4) 1_555 1_555
C(20) C(20) 3.58(4) 1_555 2_576
