#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:09:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179278 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/98/4319882.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_4319882
loop_
_publ_author_name
'Tim J. Brunker'
'Tony Hascall'
'Andrew R. Cowley'
'Leigh H. Rees'
'Dermot O'Hare'
_publ_contact_author
;
Prof. Dermot O'Hare
Inorganic Chemistry Laboratory
University of Oxford
South Parks Rd.
Oxford
OX1 3QR
;
_publ_contact_author_email       'dermot.ohare@chem.ox.ac.uk '
_publ_contact_author_fax         ' +44 1865 272 690 '
_publ_contact_author_phone       ' +44 1865 272 658 '
_publ_section_title
;
 Variable Coordination Modes of
 Hydrotris(3-isopropyl-4-bromopyrazolyl)borate (Tp') in Fe(II), Mn(II),
 Cr(II), and Cr(III) Complexes: Formation of MTp'Cl (M = Fe and Mn),
 Structural Isomerism in CrTp'2, and the Observation of Tp'- as an
 Uncoordinated Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3170
_journal_page_last               3176
_journal_paper_doi               10.1021/ic010125k
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C1 H1 Br1 Cl1 Cr1 N1'
_chemical_formula_sum            'C41 H62 B2 Br6 Cr N12'
_chemical_formula_weight         1276.11
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2001-01-24T15:26:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                107.851(5)
_cell_angle_beta                 91.252(4)
_cell_angle_gamma                109.921(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1260(8)
_cell_length_b                   14.3290(7)
_cell_length_c                   20.8770(18)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2683.7(4)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.095
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9849
_diffrn_reflns_theta_full        26.2
_diffrn_reflns_theta_max         26.2
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    4.72
_exptl_absorpt_correction_T_max  0.5594
_exptl_absorpt_correction_T_min  0.4447
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
  ?
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.766
_refine_diff_density_min         -1.812
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         9849
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          4.433
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0480P)²+7.2995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.132
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                5366
_reflns_number_total             9849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010125k_4.cif
_cod_data_source_block           tjb2
_cod_original_cell_volume        2683.7(3)
_cod_database_code               4319882
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr Cr -0.19656(11) 0.35293(8) 0.26373(5) 0.0302(3) Uani 1 1 d . . .
Br1 Br -0.19853(10) -0.03167(7) 0.03205(5) 0.0641(3) Uani 1 1 d . . .
Br2 Br -0.50847(12) 0.16958(11) 0.47452(6) 0.0996(4) Uani 1 1 d . . .
Br3 Br 0.43749(8) 0.47747(8) 0.35107(5) 0.0613(3) Uani 1 1 d . . .
Br4 Br -0.81765(8) 0.19476(6) 0.13977(4) 0.0502(2) Uani 1 1 d . . .
Br5 Br -0.18983(11) 0.78065(7) 0.44917(5) 0.0647(3) Uani 1 1 d . . .
Br6 Br -0.26167(15) 0.65880(9) -0.00412(6) 0.0997(5) Uani 1 1 d . . .
N11 N -0.1895(6) 0.2106(4) 0.1973(3) 0.0330(13) Uani 1 1 d . . .
N12 N -0.1526(6) 0.1485(4) 0.2271(3) 0.0368(14) Uani 1 1 d . . .
N21 N -0.2597(6) 0.2819(4) 0.3474(3) 0.0382(14) Uani 1 1 d . . .
N22 N -0.2162(6) 0.2018(4) 0.3465(3) 0.0370(14) Uani 1 1 d . . .
N31 N 0.0116(6) 0.3773(4) 0.3000(3) 0.0343(13) Uani 1 1 d . . .
N32 N 0.0249(5) 0.2967(4) 0.3190(3) 0.0311(13) Uani 1 1 d . . .
N41 N -0.3999(5) 0.3183(4) 0.2146(3) 0.0310(12) Uani 1 1 d . . .
N42 N -0.4117(6) 0.3916(4) 0.1884(3) 0.0335(13) Uani 1 1 d . . .
N51 N -0.1911(6) 0.5080(4) 0.3139(3) 0.0330(13) Uani 1 1 d . . .
N52 N -0.2345(6) 0.5534(4) 0.2719(3) 0.0351(13) Uani 1 1 d . . .
N61 N -0.3900(8) 0.6076(5) 0.1698(4) 0.063(2) Uani 1 1 d . . .
N62 N -0.3011(7) 0.5512(5) 0.1538(3) 0.0477(16) Uani 1 1 d . . .
C11 C -0.2111(7) 0.1634(5) 0.1304(4) 0.0346(16) Uani 1 1 d . . .
C12 C -0.1881(8) 0.0696(6) 0.1167(4) 0.0425(18) Uani 1 1 d . . .
C13 C -0.1523(7) 0.0622(6) 0.1782(4) 0.0431(18) Uani 1 1 d . . .
H13 H -0.131 0.006 0.185 0.052 Uiso 1 1 calc R . .
C14 C -0.2436(8) 0.2151(6) 0.0826(4) 0.0428(18) Uani 1 1 d . . .
H14 H -0.255 0.2811 0.1114 0.051 Uiso 1 1 calc R . .
C15 C -0.1180(9) 0.2487(8) 0.0445(5) 0.073(3) Uani 1 1 d . . .
H15A H -0.1343 0.2928 0.0197 0.109 Uiso 1 1 calc R . .
H15B H -0.1084 0.186 0.0122 0.109 Uiso 1 1 calc R . .
H15C H -0.0308 0.2888 0.0771 0.109 Uiso 1 1 calc R . .
C16 C -0.3804(8) 0.1508(7) 0.0338(4) 0.058(2) Uani 1 1 d . . .
H16A H -0.3924 0.1891 0.0038 0.087 Uiso 1 1 calc R . .
H16B H -0.4606 0.1389 0.0596 0.087 Uiso 1 1 calc R . .
H16C H -0.3765 0.0829 0.0064 0.087 Uiso 1 1 calc R . .
C21 C -0.3584(8) 0.2800(6) 0.3883(4) 0.0470(19) Uani 1 1 d . . .
H21 H -0.4079 0.3272 0.3988 0.056 Uiso 1 1 calc R . .
C22 C -0.3771(9) 0.1981(7) 0.4131(4) 0.057(2) Uani 1 1 d . . .
C23 C -0.2901(9) 0.1486(7) 0.3858(4) 0.054(2) Uani 1 1 d . . .
C24 C -0.2744(11) 0.0482(8) 0.3897(5) 0.079(3) Uani 1 1 d . . .
H24 H -0.1991 0.0342 0.3625 0.095 Uiso 1 1 calc R . .
C25 C -0.4164(14) -0.0480(8) 0.3620(7) 0.119(5) Uani 1 1 d . . .
H25A H -0.4006 -0.1125 0.3602 0.179 Uiso 1 1 calc R . .
H25B H -0.4509 -0.0535 0.3163 0.179 Uiso 1 1 calc R . .
H25C H -0.4871 -0.0385 0.3921 0.179 Uiso 1 1 calc R . .
C26 C -0.2331(12) 0.0603(8) 0.4635(6) 0.103(4) Uani 1 1 d . . .
H26A H -0.2303 -0.0064 0.4657 0.154 Uiso 1 1 calc R . .
H26B H -0.3033 0.079 0.4911 0.154 Uiso 1 1 calc R . .
H26C H -0.1394 0.1158 0.4811 0.154 Uiso 1 1 calc R . .
C31 C 0.1423(7) 0.4494(5) 0.3070(4) 0.0369(16) Uani 1 1 d . . .
C32 C 0.2381(7) 0.4129(6) 0.3314(4) 0.0416(18) Uani 1 1 d . . .
C33 C 0.1619(7) 0.3188(6) 0.3376(3) 0.0383(17) Uani 1 1 d . . .
H33 H 0.1996 0.2757 0.3527 0.046 Uiso 1 1 calc R . .
C34 C 0.1593(8) 0.5415(6) 0.2836(4) 0.047(2) Uani 1 1 d . . .
H34 H 0.0667 0.5521 0.2844 0.057 Uiso 1 1 calc R . .
C35 C 0.1875(14) 0.5145(8) 0.2109(5) 0.092(4) Uani 1 1 d . . .
H35A H 0.177 0.5667 0.192 0.138 Uiso 1 1 calc R . .
H35B H 0.1196 0.4444 0.1842 0.138 Uiso 1 1 calc R . .
H35C H 0.2842 0.5147 0.2091 0.138 Uiso 1 1 calc R . .
C36 C 0.2739(13) 0.6459(7) 0.3275(6) 0.113(5) Uani 1 1 d . . .
H36A H 0.2671 0.7033 0.3131 0.17 Uiso 1 1 calc R . .
H36B H 0.3679 0.6418 0.322 0.17 Uiso 1 1 calc R . .
H36C H 0.26 0.6594 0.3753 0.17 Uiso 1 1 calc R . .
C41 C -0.5270(7) 0.2406(5) 0.2020(3) 0.0294(15) Uani 1 1 d . . .
C42 C -0.6208(7) 0.2692(5) 0.1692(3) 0.0376(17) Uani 1 1 d . . .
C43 C -0.5451(7) 0.3629(6) 0.1614(4) 0.0386(17) Uani 1 1 d . . .
H43 H -0.5814 0.401 0.1403 0.046 Uiso 1 1 calc R . .
C44 C -0.5504(7) 0.1450(5) 0.2236(4) 0.0405(18) Uani 1 1 d . . .
H44 H -0.4575 0.1544 0.2473 0.049 Uiso 1 1 calc R . .
C45 C -0.5943(9) 0.0434(6) 0.1625(4) 0.054(2) Uani 1 1 d . . .
H45A H -0.615 -0.0169 0.1786 0.082 Uiso 1 1 calc R . .
H45B H -0.5169 0.046 0.135 0.082 Uiso 1 1 calc R . .
H45C H -0.6792 0.036 0.135 0.082 Uiso 1 1 calc R . .
C46 C -0.6564(8) 0.1377(6) 0.2744(4) 0.054(2) Uani 1 1 d . . .
H46A H -0.6594 0.0812 0.2921 0.081 Uiso 1 1 calc R . .
H46B H -0.7508 0.1224 0.2517 0.081 Uiso 1 1 calc R . .
H46C H -0.627 0.2047 0.312 0.081 Uiso 1 1 calc R . .
C51 C -0.1700(7) 0.5748(5) 0.3771(4) 0.0366(17) Uani 1 1 d . . .
C52 C -0.1998(8) 0.6611(6) 0.3760(4) 0.0451(19) Uani 1 1 d . . .
C53 C -0.2421(8) 0.6452(6) 0.3093(4) 0.0427(18) Uani 1 1 d . . .
H53 H -0.2714 0.6909 0.2928 0.051 Uiso 1 1 calc R . .
C54 C -0.1219(9) 0.5486(6) 0.4370(4) 0.047(2) Uani 1 1 d . . .
H54 H -0.1159 0.4772 0.4193 0.057 Uiso 1 1 calc R . .
C55 C -0.2302(12) 0.5460(7) 0.4875(4) 0.074(3) Uani 1 1 d . . .
H55A H -0.2103 0.5134 0.5196 0.111 Uiso 1 1 calc R . .
H55B H -0.3261 0.5049 0.4626 0.111 Uiso 1 1 calc R . .
H55C H -0.2233 0.618 0.5124 0.111 Uiso 1 1 calc R . .
C56 C 0.0248(11) 0.6282(7) 0.4737(5) 0.084(3) Uani 1 1 d . . .
H56A H 0.0532 0.6086 0.5114 0.127 Uiso 1 1 calc R . .
H56B H 0.0208 0.6987 0.4915 0.127 Uiso 1 1 calc R . .
H56C H 0.0942 0.628 0.4417 0.127 Uiso 1 1 calc R . .
C61 C -0.3883(11) 0.6507(7) 0.1195(5) 0.070(3) Uani 1 1 d . . .
C62 C -0.3025(11) 0.6183(7) 0.0731(5) 0.063(3) Uani 1 1 d . . .
C63 C -0.2483(9) 0.5571(6) 0.0948(4) 0.052(2) Uani 1 1 d . . .
H63 H -0.186 0.5246 0.0732 0.062 Uiso 1 1 calc R . .
C64 C -0.4727(15) 0.7161(8) 0.1201(6) 0.105(4) Uani 1 1 d D . .
H64 H -0.419 0.7555 0.091 0.125 Uiso 1 1 calc R . .
C65 C -0.448(2) 0.8014(13) 0.1794(10) 0.236(13) Uani 1 1 d D . .
H65A H -0.4591 0.8601 0.1679 0.354 Uiso 1 1 calc R . .
H65B H -0.3518 0.8232 0.2023 0.354 Uiso 1 1 calc R . .
H65C H -0.5169 0.781 0.2096 0.354 Uiso 1 1 calc R . .
C66 C -0.6105(13) 0.6585(9) 0.0740(6) 0.102(4) Uani 1 1 d . . .
H66A H -0.5928 0.6296 0.0274 0.154 Uiso 1 1 calc R . .
H66B H -0.6598 0.7072 0.0754 0.154 Uiso 1 1 calc R . .
H66C H -0.6694 0.601 0.0889 0.154 Uiso 1 1 calc R . .
B1 B -0.0975(9) 0.1886(6) 0.3039(4) 0.0364(19) Uani 1 1 d . . .
B2 B -0.2749(9) 0.4885(6) 0.1954(4) 0.0367(19) Uani 1 1 d . . .
C01 C 0.080(2) 0.770(2) 0.1461(11) 0.299(19) Uani 1 1 d . . .
H01A H 0.0138 0.7518 0.1055 0.448 Uiso 1 1 calc R . .
H01B H 0.0944 0.7067 0.1483 0.448 Uiso 1 1 calc R . .
H01C H 0.1715 0.8219 0.144 0.448 Uiso 1 1 calc R . .
C02 C 0.029(2) 0.8104(17) 0.2007(11) 0.224(12) Uani 1 1 d . . .
H02A H -0.0638 0.7545 0.1977 0.268 Uiso 1 1 calc R . .
H02B H 0.0056 0.8671 0.1913 0.268 Uiso 1 1 calc R . .
C03 C 0.0815(14) 0.8533(10) 0.2716(9) 0.128(6) Uani 1 1 d . . .
H03A H 0.0671 0.7928 0.2876 0.153 Uiso 1 1 calc R . .
H03B H 0.1853 0.8896 0.2756 0.153 Uiso 1 1 calc R . .
C04 C 0.0341(19) 0.9205(13) 0.3170(9) 0.209(12) Uani 1 1 d . . .
H04A H -0.0633 0.8762 0.3201 0.251 Uiso 1 1 calc R . .
H04B H 0.0222 0.9675 0.293 0.251 Uiso 1 1 calc R . .
C05 C 0.0909(15) 0.9898(12) 0.3863(7) 0.135(5) Uani 1 1 d . . .
H05A H 0.0345 1.034 0.4019 0.202 Uiso 1 1 calc R . .
H05B H 0.1896 1.0348 0.3881 0.202 Uiso 1 1 calc R . .
H05C H 0.087 0.9476 0.4158 0.202 Uiso 1 1 calc R . .
H1 H -0.062(6) 0.123(5) 0.313(3) 0.033(17) Uiso 1 1 d . . .
H2 H -0.171(7) 0.467(5) 0.176(3) 0.044(19) 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 0 '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'
Cr Cr 0.3209 0.6236 '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'
B B 0.0013 0.0007 '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
_geom_angle_publ_flag
N31 Cr N41 172.4(2) . . ?
N31 Cr N11 83.2(2) . . ?
N41 Cr N11 90.6(2) . . ?
N31 Cr N51 97.7(2) . . ?
N41 Cr N51 87.6(2) . . ?
N11 Cr N51 168.2(2) . . ?
N31 Cr N21 85.1(2) . . ?
N41 Cr N21 99.4(2) . . ?
N11 Cr N21 92.1(2) . . ?
N51 Cr N21 99.7(2) . . ?
C11 N11 N12 108.2(5) . . ?
C11 N11 Cr 135.5(5) . . ?
N12 N11 Cr 116.3(4) . . ?
C13 N12 N11 108.8(6) . . ?
C13 N12 B1 129.2(6) . . ?
N11 N12 B1 121.3(5) . . ?
C21 N21 N22 106.7(6) . . ?
C21 N21 Cr 135.0(5) . . ?
N22 N21 Cr 115.9(4) . . ?
C23 N22 N21 110.0(6) . . ?
C23 N22 B1 132.8(6) . . ?
N21 N22 B1 117.2(5) . . ?
C31 N31 N32 107.9(5) . . ?
C31 N31 Cr 137.4(5) . . ?
N32 N31 Cr 114.5(4) . . ?
C33 N32 N31 108.8(5) . . ?
C33 N32 B1 126.5(5) . . ?
N31 N32 B1 123.2(5) . . ?
C41 N41 N42 108.4(5) . . ?
C41 N41 Cr 136.4(4) . . ?
N42 N41 Cr 115.2(4) . . ?
C43 N42 N41 109.4(5) . . ?
C43 N42 B2 133.2(5) . . ?
N41 N42 B2 117.5(5) . . ?
C51 N51 N52 106.4(5) . . ?
C51 N51 Cr 138.6(5) . . ?
N52 N51 Cr 114.6(4) . . ?
C53 N52 N51 109.7(5) . . ?
C53 N52 B2 133.0(6) . . ?
N51 N52 B2 117.0(5) . . ?
C61 N61 N62 105.1(8) . . ?
C63 N62 N61 111.0(6) . . ?
C63 N62 B2 126.0(7) . . ?
N61 N62 B2 122.9(7) . . ?
N11 C11 C12 108.4(6) . . ?
N11 C11 C14 121.4(6) . . ?
C12 C11 C14 130.0(7) . . ?
C13 C12 C11 106.8(6) . . ?
C13 C12 Br1 124.0(6) . . ?
C11 C12 Br1 129.2(6) . . ?
N12 C13 C12 107.8(7) . . ?
C11 C14 C16 114.6(6) . . ?
C11 C14 C15 110.7(6) . . ?
C16 C14 C15 111.1(7) . . ?
N21 C21 C22 108.7(7) . . ?
C23 C22 C21 108.0(7) . . ?
C23 C22 Br2 130.2(7) . . ?
C21 C22 Br2 121.8(7) . . ?
C22 C23 N22 106.5(7) . . ?
C22 C23 C24 131.2(8) . . ?
N22 C23 C24 122.2(8) . . ?
C23 C24 C26 110.3(9) . . ?
C23 C24 C25 111.2(9) . . ?
C26 C24 C25 107.5(8) . . ?
N31 C31 C32 107.2(6) . . ?
N31 C31 C34 118.9(6) . . ?
C32 C31 C34 133.7(6) . . ?
C33 C32 C31 107.4(6) . . ?
C33 C32 Br3 124.6(6) . . ?
C31 C32 Br3 128.0(6) . . ?
N32 C33 C32 108.6(6) . . ?
C31 C34 C35 109.1(6) . . ?
C31 C34 C36 115.2(7) . . ?
C35 C34 C36 110.1(8) . . ?
N41 C41 C42 106.8(6) . . ?
N41 C41 C44 121.9(6) . . ?
C42 C41 C44 131.2(6) . . ?
C43 C42 C41 107.5(6) . . ?
C43 C42 Br4 124.7(5) . . ?
C41 C42 Br4 127.8(5) . . ?
N42 C43 C42 107.9(6) . . ?
C41 C44 C46 111.4(6) . . ?
C41 C44 C45 111.9(6) . . ?
C46 C44 C45 111.5(6) . . ?
N51 C51 C52 109.6(6) . . ?
N51 C51 C54 120.4(6) . . ?
C52 C51 C54 130.1(7) . . ?
C53 C52 C51 107.0(6) . . ?
C53 C52 Br5 124.0(6) . . ?
C51 C52 Br5 129.0(6) . . ?
N52 C53 C52 107.3(6) . . ?
C51 C54 C56 111.5(7) . . ?
C51 C54 C55 110.5(7) . . ?
C56 C54 C55 109.7(7) . . ?
N61 C61 C62 108.9(8) . . ?
N61 C61 C64 120.0(11) . . ?
C62 C61 C64 131.0(10) . . ?
C63 C62 C61 108.5(8) . . ?
C63 C62 Br6 125.9(8) . . ?
C61 C62 Br6 125.6(7) . . ?
C62 C63 N62 106.5(8) . . ?
C65 C64 C61 115.9(10) . . ?
C65 C64 C66 124.5(13) . . ?
C61 C64 C66 113.6(9) . . ?
N22 B1 N12 110.9(6) . . ?
N22 B1 N32 110.0(6) . . ?
N12 B1 N32 106.6(6) . . ?
N62 B2 N52 112.1(6) . . ?
N62 B2 N42 110.3(6) . . ?
N52 B2 N42 106.6(6) . . ?
C01 C02 C03 134(2) . . ?
C04 C03 C02 123.0(19) . . ?
C03 C04 C05 132(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr N31 2.099(5) . ?
Cr N41 2.107(5) . ?
Cr N11 2.111(5) . ?
Cr N51 2.127(5) . ?
Cr N21 2.278(6) . ?
Br1 C12 1.886(7) . ?
Br2 C22 1.900(8) . ?
Br3 C32 1.886(7) . ?
Br4 C42 1.893(7) . ?
Br5 C52 1.884(7) . ?
Br6 C62 1.884(9) . ?
N11 C11 1.328(8) . ?
N11 N12 1.369(7) . ?
N12 C13 1.341(9) . ?
N12 B1 1.545(10) . ?
N21 C21 1.327(9) . ?
N21 N22 1.358(8) . ?
N22 C23 1.355(9) . ?
N22 B1 1.540(10) . ?
N31 C31 1.344(8) . ?
N31 N32 1.375(7) . ?
N32 C33 1.333(8) . ?
N32 B1 1.553(9) . ?
N41 C41 1.339(8) . ?
N41 N42 1.362(7) . ?
N42 C43 1.326(8) . ?
N42 B2 1.556(9) . ?
N51 C51 1.333(8) . ?
N51 N52 1.382(7) . ?
N52 C53 1.337(9) . ?
N52 B2 1.545(10) . ?
N61 C61 1.370(11) . ?
N61 N62 1.384(9) . ?
N62 C63 1.369(10) . ?
N62 B2 1.504(10) . ?
C11 C12 1.387(9) . ?
C11 C14 1.501(10) . ?
C12 C13 1.372(10) . ?
C14 C16 1.516(10) . ?
C14 C15 1.532(11) . ?
C21 C22 1.381(11) . ?
C22 C23 1.343(12) . ?
C23 C24 1.525(12) . ?
C24 C26 1.529(13) . ?
C24 C25 1.558(14) . ?
C31 C32 1.401(10) . ?
C31 C34 1.502(10) . ?
C32 C33 1.354(10) . ?
C34 C35 1.506(12) . ?
C34 C36 1.535(12) . ?
C41 C42 1.396(9) . ?
C41 C44 1.516(9) . ?
C42 C43 1.362(9) . ?
C44 C46 1.527(10) . ?
C44 C45 1.529(10) . ?
C51 C52 1.375(10) . ?
C51 C54 1.527(10) . ?
C52 C53 1.374(10) . ?
C54 C56 1.535(11) . ?
C54 C55 1.536(12) . ?
C61 C62 1.393(13) . ?
C61 C64 1.466(13) . ?
C62 C63 1.355(11) . ?
C64 C65 1.393(13) . ?
C64 C66 1.491(15) . ?
C01 C02 1.32(2) . ?
C02 C03 1.43(2) . ?
C03 C04 1.353(19) . ?
C04 C05 1.451(18) . ?
