#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/78/4067875.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_4067875
loop_
_publ_author_name
'Kuan, Seah Ling'
'Leong, Weng Kee'
'Webster, Richard D.'
'Goh, Lai Yoong'
_publ_section_title
;
 Mixed-Sandwich Cp*Cr Complexes Containing Poly(methimazolyl)borates (Cp*
 = C5Me5): Syntheses and Structural and Electrochemical Studies
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              273
_journal_paper_doi               10.1021/om2008666
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C19 H29.5 B Br Cr N4 O0.25 S2'
_chemical_formula_weight         524.81
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.628(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.3957(16)
_cell_length_b                   11.6257(6)
_cell_length_c                   20.3920(11)
_cell_measurement_reflns_used    1946
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      20.95
_cell_measurement_theta_min      2.67
_cell_volume                     5031.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21548
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    2.222
_exptl_absorpt_correction_T_max  0.8782
_exptl_absorpt_correction_T_min  0.6649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.663
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5417
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0899
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0898P)²+48.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2089
_refine_ls_wR_factor_ref         0.2329
_reflns_number_gt                3682
_reflns_number_total             5417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2008666_si_002.cif
_cod_data_source_block           sl10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C19 H29.50 B Br Cr N4 O0.25 S2'
_cod_database_code               4067875
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_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1A Cr 0.46794(7) 1.0000 0.19931(9) 0.0369(4) Uani 1 2 d S . .
Br1A Br 0.44776(6) 1.0000 0.29915(7) 0.0796(5) Uani 1 2 d S . .
S1A S 0.40071(8) 0.84443(16) 0.10683(13) 0.0442(5) Uani 1 1 d . . .
B1A B 0.2678(5) 1.0000 0.0083(7) 0.042(3) Uani 1 2 d S . .
H1A1 H 0.2870 1.0000 -0.0176 0.050 Uiso 1 2 calc SR . .
H1A2 H 0.2219 1.0000 -0.0393 0.050 Uiso 1 2 calc SR . .
C1A C 0.5317(3) 0.9388(8) 0.1778(4) 0.058(2) Uani 1 1 d . . .
C2A C 0.5572(3) 0.9019(8) 0.2620(5) 0.053(2) Uani 1 1 d . . .
C3A C 0.5731(4) 1.0000 0.3136(6) 0.049(3) Uani 1 2 d S . .
C4A C 0.5140(4) 0.8638(11) 0.1053(6) 0.084(4) Uani 1 1 d . . .
H4A1 H 0.4781 0.8968 0.0495 0.126 Uiso 1 1 calc R . .
H4A2 H 0.5032 0.7879 0.1114 0.126 Uiso 1 1 calc R . .
H4A3 H 0.5492 0.8579 0.1078 0.126 Uiso 1 1 calc R . .
C5A C 0.5677(4) 0.7805(9) 0.2923(6) 0.075(3) Uani 1 1 d . . .
H5A1 H 0.6091 0.7556 0.3161 0.113 Uiso 1 1 calc R . .
H5A2 H 0.5358 0.7318 0.2431 0.113 Uiso 1 1 calc R . .
H5A3 H 0.5652 0.7751 0.3373 0.113 Uiso 1 1 calc R . .
C6A C 0.6071(5) 1.0000 0.4099(7) 0.068(4) Uani 1 2 d S . .
H6A1 H 0.6496 1.0288 0.4430 0.102 Uiso 0.50 1 calc PR . .
H6A2 H 0.6088 0.9222 0.4286 0.102 Uiso 0.50 1 calc PR . .
H6A3 H 0.5849 1.0490 0.4201 0.102 Uiso 0.50 1 calc PR . .
C11A C 0.3427(3) 0.8324(6) 0.1119(5) 0.0432(17) Uani 1 1 d . . .
N12A N 0.2894(3) 0.8919(5) 0.0678(4) 0.0409(14) Uani 1 1 d . . .
C13A C 0.2571(4) 0.8469(8) 0.0910(6) 0.055(2) Uani 1 1 d . . .
H13A H 0.2178 0.8727 0.0700 0.066 Uiso 1 1 calc R . .
C14A C 0.2901(4) 0.7623(8) 0.1471(6) 0.066(3) Uani 1 1 d . . .
H14A H 0.2788 0.7169 0.1728 0.080 Uiso 1 1 calc R . .
N15A N 0.3440(3) 0.7529(6) 0.1609(5) 0.0571(18) Uani 1 1 d . . .
C16A C 0.3955(5) 0.6736(9) 0.2214(7) 0.086(4) Uani 1 1 d . . .
H16A H 0.4026 0.6258 0.1897 0.129 Uiso 1 1 calc R . .
H16B H 0.3848 0.6253 0.2486 0.129 Uiso 1 1 calc R . .
H16C H 0.4334 0.7168 0.2663 0.129 Uiso 1 1 calc R . .
Cr1B Cr 0.31982(6) 0.5000 0.42181(9) 0.0296(4) Uani 1 2 d S . .
S2B S 0.20751(11) 0.5000 0.31659(16) 0.0412(6) Uani 1 2 d S . .
Br1B Br 0.33855(6) 0.5000 0.32126(8) 0.0932(6) Uani 1 2 d S . .
S1B S 0.3366(2) 0.6912(5) 0.4729(4) 0.0394(12) Uani 0.50 1 d P . -1
B1B B 0.1965(8) 0.7833(17) 0.2863(11) 0.046(4) Uani 0.50 1 d P . -1
H1B1 H 0.1979 0.7507 0.3319 0.055 Uiso 0.50 1 calc PR . -1
H1B2 H 0.1660 0.8465 0.2576 0.055 Uiso 0.50 1 calc PR . -1
C1B C 0.3518(3) 0.4395(7) 0.5516(4) 0.045(4) Uani 0.50 1 d PG . -1
C2B C 0.4057(3) 0.4457(7) 0.5604(4) 0.048(4) Uani 0.50 1 d PG . -1
C3B C 0.3980(4) 0.3645(7) 0.5019(6) 0.059(5) Uani 0.50 1 d PG . -1
C4B C 0.3394(4) 0.3080(7) 0.4569(6) 0.061(12) Uani 0.50 1 d PG . -1
C5B C 0.3108(4) 0.3544(7) 0.4877(5) 0.046(4) Uani 0.50 1 d PG . -1
C6B C 0.3402(5) 0.5048(12) 0.6016(6) 0.085(6) Uani 0.50 1 d PG . -1
H6B1 H 0.2995 0.4833 0.5819 0.127 Uiso 0.50 1 calc PR . -1
H6B2 H 0.3404 0.5865 0.5923 0.127 Uiso 0.50 1 calc PR . -1
H6B3 H 0.3729 0.4875 0.6636 0.127 Uiso 0.50 1 calc PR . -1
C7B C 0.4615(4) 0.5249(10) 0.6212(7) 0.077(7) Uani 0.50 1 d PG . -1
H7B1 H 0.4918 0.5119 0.6145 0.115 Uiso 0.50 1 calc PR . -1
H7B2 H 0.4811 0.5093 0.6814 0.115 Uiso 0.50 1 calc PR . -1
H7B3 H 0.4473 0.6042 0.6069 0.115 Uiso 0.50 1 calc PR . -1
C8B C 0.4441(6) 0.3421(12) 0.4896(9) 0.124(11) Uani 0.50 1 d PG . -1
H8B1 H 0.4276 0.2825 0.4458 0.186 Uiso 0.50 1 calc PR . -1
H8B2 H 0.4841 0.3172 0.5448 0.186 Uiso 0.50 1 calc PR . -1
H8B3 H 0.4503 0.4121 0.4703 0.186 Uiso 0.50 1 calc PR . -1
C9B C 0.3121(7) 0.2151(12) 0.3885(9) 0.073(15) Uani 0.50 1 d PG . -1
H9B1 H 0.3410 0.1992 0.3795 0.110 Uiso 0.50 1 calc PR . -1
H9B2 H 0.2721 0.2406 0.3337 0.110 Uiso 0.50 1 calc PR . -1
H9B3 H 0.3058 0.1457 0.4082 0.110 Uiso 0.50 1 calc PR . -1
C10B C 0.2478(5) 0.3194(11) 0.4576(7) 0.087(7) Uani 0.50 1 d PG . -1
H10A H 0.2393 0.3642 0.4889 0.130 Uiso 0.50 1 calc PR . -1
H10B H 0.2488 0.2383 0.4696 0.130 Uiso 0.50 1 calc PR . -1
H10C H 0.2150 0.3332 0.3951 0.130 Uiso 0.50 1 calc PR . -1
C11B C 0.3198(10) 0.783(2) 0.3956(15) 0.051(10) Uani 0.50 1 d P . -1
N12B N 0.2635(5) 0.8281(11) 0.3277(8) 0.041(3) Uani 0.50 1 d P . -1
C13B C 0.2713(8) 0.9078(13) 0.2846(11) 0.050(4) Uani 0.50 1 d P . -1
H13B H 0.2390 0.9474 0.2327 0.060 Uiso 0.50 1 calc PR . -1
C14B C 0.3338(8) 0.9180(14) 0.3309(12) 0.058(4) Uani 0.50 1 d P . -1
H14B H 0.3532 0.9674 0.3185 0.069 Uiso 0.50 1 calc PR . -1
N15B N 0.3632(6) 0.8423(11) 0.3993(8) 0.044(3) Uani 0.50 1 d P . -1
C16B C 0.4315(7) 0.8204(17) 0.4655(12) 0.066(5) Uani 0.50 1 d P . -1
H16A H 0.4521 0.8584 0.4480 0.098 Uiso 0.50 1 calc PR . -1
H16B H 0.4392 0.7382 0.4701 0.098 Uiso 0.50 1 calc PR . -1
H16C H 0.4482 0.8501 0.5218 0.098 Uiso 0.50 1 calc PR . -1
C21B C 0.1858(6) 0.5740(14) 0.2298(8) 0.039(3) Uani 0.50 1 d P . -1
N22B N 0.1776(5) 0.6901(12) 0.2187(7) 0.042(3) Uani 0.50 1 d P . -1
C23B C 0.1577(7) 0.7145(19) 0.1374(10) 0.058(5) Uani 0.50 1 d P . -1
H23B H 0.1495 0.7883 0.1130 0.070 Uiso 0.50 1 calc PR . -1
C24B C 0.1520(7) 0.614(2) 0.0985(10) 0.058(6) Uani 0.50 1 d P . -1
H24B H 0.1375 0.6051 0.0419 0.070 Uiso 0.50 1 calc PR . -1
N25B N 0.1705(8) 0.5317(11) 0.1552(11) 0.039(6) Uani 0.50 1 d P . -1
C26B C 0.1768(11) 0.407(2) 0.1432(16) 0.074(9) Uani 0.50 1 d P . -1
H26A H 0.1658 0.3968 0.0872 0.110 Uiso 0.50 1 calc PR . -1
H26B H 0.1487 0.3618 0.1444 0.110 Uiso 0.50 1 calc PR . -1
H26C H 0.2199 0.3827 0.1902 0.110 Uiso 0.50 1 calc PR . -1
O1S O 0.1186(6) 1.0000 0.0469(9) 0.044(3) Uani 0.50 2 d SPD . .
C1S C 0.0872(16) 1.0000 -0.0386(19) 0.098(10) Uiso 0.50 2 d SPD A .
H1S1 H 0.1030 1.0673 -0.0479 0.117 Uiso 0.25 1 calc PR . .
H1S2 H 0.1030 0.9327 -0.0479 0.117 Uiso 0.25 1 calc PR . .
C2S C 0.0280(18) 1.0000 -0.103(3) 0.126(14) Uiso 0.50 2 d SPD . .
H2S1 H 0.0198 1.0000 -0.1577 0.188 Uiso 0.50 2 calc SPR A .
H2S2 H 0.0096 1.0681 -0.1007 0.188 Uiso 0.25 1 calc PR . .
H2S3 H 0.0096 0.9319 -0.1007 0.188 Uiso 0.25 1 calc PR . .
C3S C 0.103(2) 0.911(3) 0.069(2) 0.082(12) Uiso 0.25 1 d PD A 3
H3S1 H 0.0581 0.9175 0.0366 0.099 Uiso 0.25 1 calc PR A 3
H3S2 H 0.1082 0.8424 0.0455 0.099 Uiso 0.25 1 calc PR A 3
C4S C 0.1313(19) 0.889(3) 0.150(2) 0.074(11) Uiso 0.25 1 d PD A 3
H4S1 H 0.1586 0.9523 0.1868 0.111 Uiso 0.25 1 calc PR A 3
H4S2 H 0.1562 0.8190 0.1686 0.111 Uiso 0.25 1 calc PR A 3
H4S3 H 0.1000 0.8778 0.1552 0.111 Uiso 0.25 1 calc PR A 3
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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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'
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
C1A Cr1A C1A 37.0(5) 6_575 .
C1A Cr1A C2A 36.8(3) 6_575 6_575
C1A Cr1A C2A 61.4(3) . 6_575
C1A Cr1A C2A 61.4(3) 6_575 .
C1A Cr1A C2A 36.8(3) . .
C2A Cr1A C2A 61.0(5) 6_575 .
C1A Cr1A C3A 61.1(3) 6_575 .
C1A Cr1A C3A 61.1(3) . .
C2A Cr1A C3A 36.4(2) 6_575 .
C2A Cr1A C3A 36.4(2) . .
C1A Cr1A S1A 114.3(2) 6_575 .
C1A Cr1A S1A 86.0(2) . .
C2A Cr1A S1A 147.4(2) 6_575 .
C2A Cr1A S1A 94.2(2) . .
C3A Cr1A S1A 129.13(7) . .
C1A Cr1A S1A 86.0(2) 6_575 6_575
C1A Cr1A S1A 114.3(2) . 6_575
C2A Cr1A S1A 94.2(2) 6_575 6_575
C2A Cr1A S1A 147.4(2) . 6_575
C3A Cr1A S1A 129.13(7) . 6_575
S1A Cr1A S1A 98.62(10) . 6_575
C1A Cr1A Br1A 145.7(2) 6_575 .
C1A Cr1A Br1A 145.7(2) . .
C2A Cr1A Br1A 108.9(2) 6_575 .
C2A Cr1A Br1A 108.9(2) . .
C3A Cr1A Br1A 91.2(2) . .
S1A Cr1A Br1A 98.66(6) . .
S1A Cr1A Br1A 98.66(6) 6_575 .
C11A S1A Cr1A 108.0(3) . .
N12A B1A N12A 107.2(8) 6_575 .
C2A C1A C1A 107.6(5) . 6_575
C2A C1A C4A 126.3(9) . .
C1A C1A C4A 125.9(6) 6_575 .
C2A C1A Cr1A 71.8(4) . .
C1A C1A Cr1A 71.5(2) 6_575 .
C4A C1A Cr1A 126.6(5) . .
C3A C2A C1A 108.3(8) . .
C3A C2A C5A 125.6(7) . .
C1A C2A C5A 126.1(8) . .
C3A C2A Cr1A 72.2(5) . .
C1A C2A Cr1A 71.5(4) . .
C5A C2A Cr1A 123.8(6) . .
C2A C3A C2A 108.2(9) . 6_575
C2A C3A C6A 125.8(5) . .
C2A C3A C6A 125.8(5) 6_575 .
C2A C3A Cr1A 71.4(5) . .
C2A C3A Cr1A 71.4(5) 6_575 .
C6A C3A Cr1A 127.6(7) . .
N12A C11A N15A 108.5(6) . .
N12A C11A S1A 128.4(5) . .
N15A C11A S1A 123.1(6) . .
C11A N12A C13A 106.7(6) . .
C11A N12A B1A 128.8(7) . .
C13A N12A B1A 124.2(7) . .
C14A C13A N12A 109.2(7) . .
C13A C14A N15A 107.0(7) . .
C11A N15A C14A 108.6(7) . .
C11A N15A C16A 125.7(6) . .
C14A N15A C16A 125.6(7) . .
C1B Cr1B C1B 36.2(4) 6_565 .
C1B Cr1B C2B 36.5(2) 6_565 6_565
C1B Cr1B C2B 50.8(3) . 6_565
C1B Cr1B C2B 50.8(3) 6_565 .
C1B Cr1B C2B 36.46(14) . .
C2B Cr1B C2B 32.2(4) 6_565 .
C1B Cr1B C5B 36.4(4) 6_565 6_565
C1B Cr1B C5B 69.9(4) . 6_565
C2B Cr1B C5B 60.6(4) 6_565 6_565
C2B Cr1B C5B 85.5(4) . 6_565
C1B Cr1B C5B 69.9(4) 6_565 .
C1B Cr1B C5B 36.44(14) . .
C2B Cr1B C5B 85.5(3) 6_565 .
C2B Cr1B C5B 60.6(2) . .
C5B Cr1B C5B 96.0(4) 6_565 .
C1B Cr1B C3B 60.5(5) 6_565 6_565
C1B Cr1B C3B 86.3(4) . 6_565
C2B Cr1B C3B 36.2(3) 6_565 6_565
C2B Cr1B C3B 64.8(4) . 6_565
C5B Cr1B C3B 60.4(4) 6_565 6_565
C5B Cr1B C3B 121.7(4) . 6_565
C1B Cr1B C3B 86.3(3) 6_565 .
C1B Cr1B C3B 60.5(2) . .
C2B Cr1B C3B 64.8(4) 6_565 .
C2B Cr1B C3B 36.23(13) . .
C5B Cr1B C3B 121.7(4) 6_565 .
C5B Cr1B C3B 60.4(2) . .
C3B Cr1B C3B 86.7(4) 6_565 .
C1B Cr1B C4B 60.5(6) 6_565 6_565
C1B Cr1B C4B 96.4(4) . 6_565
C2B Cr1B C4B 60.4(5) 6_565 6_565
C2B Cr1B C4B 92.6(4) . 6_565
C5B Cr1B C4B 36.2(3) 6_565 6_565
C5B Cr1B C4B 129.6(5) . 6_565
C3B Cr1B C4B 36.1(3) 6_565 6_565
C3B Cr1B C4B 121.8(5) . 6_565
C1B Cr1B C4B 96.4(4) 6_565 .
C1B Cr1B C4B 60.5(2) . .
C2B Cr1B C4B 92.6(3) 6_565 .
C2B Cr1B C4B 60.4(2) . .
C5B Cr1B C4B 129.6(3) 6_565 .
C5B Cr1B C4B 36.18(14) . .
C3B Cr1B C4B 121.8(4) 6_565 .
C3B Cr1B C4B 36.06(14) . .
C4B Cr1B C4B 152.8(5) 6_565 .
C1B Cr1B S1B 52.1(3) 6_565 .
C1B Cr1B S1B 88.3(3) . .
C2B Cr1B S1B 57.1(3) 6_565 .
C2B Cr1B S1B 88.7(2) . .
C5B Cr1B S1B 27.2(3) 6_565 .
C5B Cr1B S1B 120.5(3) . .
C3B Cr1B S1B 39.2(3) 6_565 .
C3B Cr1B S1B 121.0(2) . .
C4B Cr1B S1B 9.3(5) 6_565 .
C4B Cr1B S1B 147.1(2) . .
C1B Cr1B S1B 88.3(3) 6_565 6_565
C1B Cr1B S1B 52.1(3) . 6_565
C2B Cr1B S1B 88.7(3) 6_565 6_565
C2B Cr1B S1B 57.1(2) . 6_565
C5B Cr1B S1B 120.5(4) 6_565 6_565
C5B Cr1B S1B 27.2(3) . 6_565
C3B Cr1B S1B 121.0(3) 6_565 6_565
C3B Cr1B S1B 39.2(3) . 6_565
C4B Cr1B S1B 147.1(5) 6_565 6_565
C4B Cr1B S1B 9.3(3) . 6_565
S1B Cr1B S1B 140.0(3) . 6_565
C21B S2B C21B 61.9(10) 6_565 .
C21B S2B Cr1B 106.5(4) 6_565 .
C21B S2B Cr1B 106.5(4) . .
C11B S1B Cr1B 109.5(8) . .
N22B B1B N12B 106.9(11) . .
C2B C1B C5B 108.0 . .
C2B C1B C6B 127.2 . .
C5B C1B C6B 124.7 . .
C2B C1B Cr1B 72.1(2) . .
C5B C1B Cr1B 72.3(3) . .
C6B C1B Cr1B 123.3(3) . .
C1B C2B C3B 108.0 . .
C1B C2B C7B 126.0 . .
C3B C2B C7B 126.0 . .
C1B C2B Cr1B 71.4(2) . .
C3B C2B Cr1B 72.6(3) . .
C7B C2B Cr1B 121.7(3) . .
C2B C3B C4B 108.0 . .
C2B C3B C8B 126.0 . .
C4B C3B C8B 126.0 . .
C2B C3B Cr1B 71.1(3) . .
C4B C3B Cr1B 72.0(2) . .
C8B C3B Cr1B 122.5(2) . .
C5B C4B C3B 108.0 . .
C5B C4B C9B 126.0 . .
C3B C4B C9B 126.0 . .
C5B C4B Cr1B 71.2(2) . .
C3B C4B Cr1B 71.9(2) . .
C9B C4B Cr1B 122.6(3) . .
C4B C5B C1B 108.0 . .
C4B C5B C10B 126.0 . .
C1B C5B C10B 126.0 . .
C4B C5B Cr1B 72.6(3) . .
C1B C5B Cr1B 71.3(3) . .
C10B C5B Cr1B 121.8(2) . .
N12B C11B N15B 105.7(18) . .
N12B C11B S1B 127.9(14) . .
N15B C11B S1B 125.5(16) . .
C11B N12B C13B 109.4(14) . .
C11B N12B B1B 127.6(14) . .
C13B N12B B1B 121.7(12) . .
C14B C13B N12B 107.6(14) . .
C13B C14B N15B 106.6(13) . .
C14B N15B C11B 110.5(15) . .
C14B N15B C16B 125.9(13) . .
C11B N15B C16B 123.5(15) . .
N22B C21B N25B 106.2(12) . .
N22B C21B S2B 126.0(11) . .
N25B C21B S2B 127.8(12) . .
C21B N22B C23B 107.0(14) . .
C21B N22B B1B 128.8(12) . .
C23B N22B B1B 123.4(15) . .
C24B C23B N22B 108.5(16) . .
N25B C24B C23B 106.9(14) . .
C24B N25B C21B 111.3(15) . .
C24B N25B C26B 125.6(19) . .
C21B N25B C26B 123.1(18) . .
C3S O1S C3S 104(4) 6_575 .
C3S O1S C1S 111(2) 6_575 .
C3S O1S C1S 111(2) . .
C2S C1S O1S 129(3) . .
C4S C3S O1S 122(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1A C1A 2.244(7) 6_575
Cr1A C1A 2.244(7) .
Cr1A C2A 2.248(7) 6_575
Cr1A C2A 2.248(7) .
Cr1A C3A 2.258(9) .
Cr1A S1A 2.385(2) .
Cr1A S1A 2.385(2) 6_575
Cr1A Br1A 2.4544(17) .
S1A C11A 1.722(7) .
B1A N12A 1.562(9) 6_575
B1A N12A 1.562(9) .
C1A C2A 1.416(10) .
C1A C1A 1.424(19) 6_575
C1A C4A 1.487(11) .
C2A C3A 1.408(10) .
C2A C5A 1.489(13) .
C3A C2A 1.408(10) 6_575
C3A C6A 1.505(14) .
C11A N12A 1.332(9) .
C11A N15A 1.342(9) .
N12A C13A 1.383(9) .
C13A C14A 1.316(12) .
C14A N15A 1.364(10) .
N15A C16A 1.453(11) .
Cr1B C1B 2.265(6) 6_565
Cr1B C1B 2.265(6) .
Cr1B C2B 2.275(10) 6_565
Cr1B C2B 2.275(7) .
Cr1B C5B 2.278(15) 6_565
Cr1B C5B 2.278(7) .
Cr1B C3B 2.294(13) 6_565
Cr1B C3B 2.294(8) .
Cr1B C4B 2.296(12) 6_565
Cr1B C4B 2.296(9) .
Cr1B S1B 2.365(6) .
Cr1B S1B 2.365(6) 6_565
S2B C21B 1.675(14) 6_565
S2B C21B 1.675(14) .
S1B C11B 1.69(2) .
B1B N22B 1.54(2) .
B1B N12B 1.57(2) .
C1B C2B 1.420(4) .
C1B C5B 1.421(4) .
C1B C6B 1.474(4) .
C2B C3B 1.421(4) .
C2B C7B 1.510(4) .
C3B C4B 1.421(4) .
C3B C8B 1.510(4) .
C4B C5B 1.421(4) .
C4B C9B 1.510(4) .
C5B C10B 1.510(4) .
C11B N12B 1.34(2) .
C11B N15B 1.37(2) .
N12B C13B 1.392(18) .
C13B C14B 1.35(2) .
C14B N15B 1.37(2) .
N15B C16B 1.473(19) .
C21B N22B 1.36(2) .
C21B N25B 1.367(19) .
N22B C23B 1.379(17) .
C23B C24B 1.36(3) .
C24B N25B 1.31(3) .
N25B C26B 1.50(3) .
O1S C3S 1.31(3) 6_575
O1S C3S 1.31(3) .
O1S C1S 1.33(3) .
C1S C2S 1.27(4) .
C3S C4S 1.30(4) .
