#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/98/4319883.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_4319883
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         'C18 H25 B1 Br3 Cl1 Cr1 N6'
_chemical_formula_sum            'C38.5 H56 B2 Br6 Cr N12'
_chemical_formula_weight         1240.03
_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             2001-01-24T15:18:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.032(4)
_cell_angle_beta                 105.392(3)
_cell_angle_gamma                101.759(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9820(8)
_cell_length_b                   13.0650(9)
_cell_length_c                   15.9270(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2495.5(3)
_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     0.0576
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9361
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    5.074
_exptl_absorpt_correction_T_max  0.4041
_exptl_absorpt_correction_T_min  0.3108
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
  ?
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.00000(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         9361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.165
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
  [1.00000+0.00000exp(0.00(sinθ/λ)²)]/
    [σ²(Fo²)+0.0000+0.0000*P+(0.0570P)²+0.0400sinθ/λ]
  where P = 0.33333Fo² + 0.66667Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                6175
_reflns_number_total             9361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010125k_5.cif
_cod_data_source_block           tjb1
_cod_original_formula_sum        'C38.50 H56 B2 Br6 Cr N12'
_cod_database_code               4319883
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_factor_mur        1.014
_exptl_absorpt_correction_t_ave  0.3579
#END Tags that were not found in dictionaries
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 0.14353(5) 0.27461(5) 0.79319(4) 0.03024(16) Uani 1 1 d . . .
Br1 Br 0.45395(4) 0.58118(4) 1.13954(3) 0.04962(14) Uani 1 1 d . . .
Br2 Br 0.42676(6) 0.32179(6) 0.55379(5) 0.0876(2) Uani 1 1 d . . .
Br3 Br -0.16318(5) 0.59501(5) 0.68257(4) 0.06531(19) Uani 1 1 d . . .
Br4 Br -0.18431(5) 0.04899(5) 0.42363(3) 0.06894(19) Uani 1 1 d . . .
Br5 Br -0.13025(5) 0.26378(5) 1.04005(4) 0.06896(19) Uani 1 1 d . . .
Br6 Br 0.31208(5) -0.16376(4) 0.80178(4) 0.05789(16) Uani 1 1 d . . .
N11 N 0.2502(3) 0.3985(3) 0.9028(2) 0.0324(8) Uani 1 1 d . . .
N12 N 0.2777(3) 0.4972(3) 0.8816(2) 0.0354(8) Uani 1 1 d . . .
N21 N 0.2523(3) 0.3330(3) 0.7269(2) 0.0343(8) Uani 1 1 d . . .
N22 N 0.2820(3) 0.4397(3) 0.7270(2) 0.0365(8) Uani 1 1 d . . .
N31 N 0.0475(3) 0.4115(3) 0.7595(2) 0.0384(8) Uani 1 1 d . . .
N32 N 0.1178(3) 0.5024(3) 0.7540(2) 0.0381(8) Uani 1 1 d . . .
N41 N 0.0224(3) 0.1721(3) 0.6736(2) 0.0320(8) Uani 1 1 d . . .
N42 N -0.0415(3) 0.0814(3) 0.6846(2) 0.0338(8) Uani 1 1 d . . .
N51 N 0.0385(3) 0.2224(3) 0.8651(2) 0.0318(8) Uani 1 1 d . . .
N52 N -0.0264(3) 0.1213(3) 0.8476(2) 0.0305(7) Uani 1 1 d . . .
N61 N 0.1931(3) 0.1004(3) 0.8109(2) 0.0321(8) Uani 1 1 d . . .
N62 N 0.0994(3) 0.0203(3) 0.7929(2) 0.0314(8) Uani 1 1 d . . .
C11 C 0.3011(3) 0.4103(3) 0.9901(3) 0.0360(10) Uani 1 1 d . . .
C12 C 0.3607(3) 0.5168(3) 1.0248(3) 0.0361(10) Uani 1 1 d . . .
C13 C 0.3424(4) 0.5675(3) 0.9548(3) 0.0377(10) Uani 1 1 d . . .
H13 H 0.3712 0.6413 0.9579 0.045 Uiso 1 1 calc R . .
C14 C 0.2936(4) 0.3161(4) 1.0359(3) 0.0406(10) Uani 1 1 d . . .
H14 H 0.2449 0.2516 0.9906 0.049 Uiso 1 1 calc R . .
C15 C 0.2420(4) 0.3320(4) 1.1106(3) 0.0533(13) Uani 1 1 d . . .
H15A H 0.2361 0.2686 1.1371 0.08 Uiso 1 1 calc R . .
H15B H 0.1683 0.3431 1.0866 0.08 Uiso 1 1 calc R . .
H15C H 0.2885 0.3946 1.1562 0.08 Uiso 1 1 calc R . .
C16 C 0.4073(4) 0.2956(4) 1.0696(3) 0.0518(12) Uani 1 1 d . . .
H16A H 0.4012 0.2329 1.097 0.078 Uiso 1 1 calc R . .
H16B H 0.4569 0.358 1.1138 0.078 Uiso 1 1 calc R . .
H16C H 0.437 0.2826 1.0197 0.078 Uiso 1 1 calc R . .
C21 C 0.2969(4) 0.2842(4) 0.6730(3) 0.0430(11) Uani 1 1 d . . .
H21 H 0.2909 0.2095 0.6612 0.052 Uiso 1 1 calc R . .
C22 C 0.3536(4) 0.3580(4) 0.6364(3) 0.0466(12) Uani 1 1 d . . .
C23 C 0.3451(4) 0.4573(4) 0.6716(3) 0.0422(11) Uani 1 1 d . . .
C24 C 0.3865(4) 0.5662(4) 0.6555(4) 0.0592(14) Uani 1 1 d . . .
H24 H 0.3814 0.6189 0.7052 0.071 Uiso 1 1 calc R . .
C25 C 0.3110(6) 0.5819(6) 0.5698(6) 0.120(3) Uani 1 1 d . . .
H25A H 0.3387 0.6533 0.5599 0.181 Uiso 1 1 calc R . .
H25B H 0.2362 0.5744 0.5745 0.181 Uiso 1 1 calc R . .
H25C H 0.3095 0.528 0.5198 0.181 Uiso 1 1 calc R . .
C26 C 0.5057(5) 0.5912(6) 0.6565(5) 0.095(2) Uani 1 1 d . . .
H26A H 0.5327 0.6681 0.6614 0.142 Uiso 1 1 calc R . .
H26B H 0.5115 0.5525 0.6014 0.142 Uiso 1 1 calc R . .
H26C H 0.5502 0.5691 0.7075 0.142 Uiso 1 1 calc R . .
C31 C -0.0544(4) 0.4261(4) 0.7355(3) 0.0417(11) Uani 1 1 d . . .
C32 C -0.0486(4) 0.5274(4) 0.7164(3) 0.0427(11) Uani 1 1 d . . .
C33 C 0.0597(4) 0.5728(4) 0.7272(3) 0.0421(11) Uani 1 1 d . . .
H33 H 0.0888 0.6415 0.7176 0.051 Uiso 1 1 calc R . .
C34 C -0.1508(4) 0.3416(4) 0.7395(4) 0.0565(14) Uani 1 1 d . . .
H34 H -0.122 0.2796 0.7563 0.068 Uiso 1 1 calc R . .
C35 C -0.1978(5) 0.3829(5) 0.8123(5) 0.082(2) Uani 1 1 d . . .
H35A H -0.2479 0.323 0.8236 0.123 Uiso 1 1 calc R . .
H35B H -0.2384 0.4352 0.793 0.123 Uiso 1 1 calc R . .
H35C H -0.1373 0.4167 0.8671 0.123 Uiso 1 1 calc R . .
C36 C -0.2407(5) 0.3010(5) 0.6509(5) 0.0776(18) Uani 1 1 d . . .
H36A H -0.3006 0.2465 0.6573 0.116 Uiso 1 1 calc R . .
H36B H -0.2101 0.2699 0.6064 0.116 Uiso 1 1 calc R . .
H36C H -0.2695 0.3605 0.6317 0.116 Uiso 1 1 calc R . .
C41 C -0.0157(4) 0.1787(3) 0.5874(3) 0.0373(10) Uani 1 1 d . . .
C42 C -0.1028(4) 0.0899(4) 0.5452(3) 0.0454(11) Uani 1 1 d . . .
C43 C -0.1174(4) 0.0311(4) 0.6073(3) 0.0398(10) Uani 1 1 d . . .
H43 H -0.1717 -0.0339 0.5974 0.048 Uiso 1 1 calc R . .
C44 C 0.0368(4) 0.2667(4) 0.5494(3) 0.0441(11) Uani 1 1 d . . .
H44 H 0.0969 0.3179 0.5995 0.053 Uiso 1 1 calc R . .
C45 C 0.0901(5) 0.2232(4) 0.4825(3) 0.0576(14) Uani 1 1 d . . .
H45A H 0.1344 0.2828 0.466 0.086 Uiso 1 1 calc R . .
H45B H 0.0324 0.1793 0.4293 0.086 Uiso 1 1 calc R . .
H45C H 0.1378 0.1796 0.5092 0.086 Uiso 1 1 calc R . .
C46 C -0.0438(5) 0.3293(4) 0.5075(3) 0.0580(14) Uani 1 1 d . . .
H46A H -0.0057 0.3848 0.4829 0.087 Uiso 1 1 calc R . .
H46B H -0.0718 0.3625 0.553 0.087 Uiso 1 1 calc R . .
H46C H -0.1057 0.2806 0.4597 0.087 Uiso 1 1 calc R . .
C51 C 0.0120(4) 0.2796(4) 0.9285(3) 0.0404(10) Uani 1 1 d . . .
H51 H 0.0436 0.3535 0.9534 0.048 Uiso 1 1 calc R . .
C52 C -0.0686(4) 0.2143(4) 0.9523(3) 0.0413(11) Uani 1 1 d . . .
C53 C -0.0939(3) 0.1149(4) 0.9001(3) 0.0359(10) Uani 1 1 d . . .
C54 C -0.1772(4) 0.0141(4) 0.8946(3) 0.0456(11) Uani 1 1 d . . .
H54 H -0.1649 -0.0438 0.8531 0.055 Uiso 1 1 calc R . .
C55 C -0.2919(5) 0.0240(8) 0.8547(8) 0.170(5) Uani 1 1 d . . .
H55A H -0.2978 0.046 0.7976 0.255 Uiso 1 1 calc R . .
H55B H -0.3086 0.0775 0.8952 0.255 Uiso 1 1 calc R . .
H55C H -0.3445 -0.0452 0.8451 0.255 Uiso 1 1 calc R . .
C56 C -0.1663(6) -0.0206(5) 0.9807(4) 0.088(2) Uani 1 1 d . . .
H56A H -0.0923 -0.0314 1.0038 0.132 Uiso 1 1 calc R . .
H56B H -0.2218 -0.0877 0.9717 0.132 Uiso 1 1 calc R . .
H56C H -0.1777 0.0344 1.0233 0.132 Uiso 1 1 calc R . .
C61 C 0.2777(3) 0.0533(3) 0.8180(3) 0.0322(9) Uani 1 1 d . . .
C62 C 0.2350(4) -0.0562(3) 0.8029(3) 0.0358(10) Uani 1 1 d . . .
C63 C 0.1242(4) -0.0746(3) 0.7867(3) 0.0351(9) Uani 1 1 d . . .
H63 H 0.0733 -0.1425 0.7733 0.042 Uiso 1 1 calc R . .
C64 C 0.3943(3) 0.1195(4) 0.8417(3) 0.0374(10) Uani 1 1 d . . .
H64 H 0.3931 0.1965 0.8527 0.045 Uiso 1 1 calc R . .
C65 C 0.4669(4) 0.0988(4) 0.9264(3) 0.0534(13) Uani 1 1 d . . .
H65A H 0.5397 0.1493 0.9443 0.08 Uiso 1 1 calc R . .
H65B H 0.4752 0.0256 0.9156 0.08 Uiso 1 1 calc R . .
H65C H 0.4326 0.108 0.9739 0.08 Uiso 1 1 calc R . .
C66 C 0.4460(4) 0.1003(4) 0.7659(3) 0.0480(12) Uani 1 1 d . . .
H66A H 0.5208 0.147 0.7833 0.072 Uiso 1 1 calc R . .
H66B H 0.4008 0.1162 0.7118 0.072 Uiso 1 1 calc R . .
H66C H 0.4493 0.0255 0.7544 0.072 Uiso 1 1 calc R . .
B1 B 0.2436(5) 0.5180(4) 0.7867(3) 0.0392(12) Uani 1 1 d . . .
B2 B -0.0174(4) 0.0385(4) 0.7722(3) 0.0324(10) Uani 1 1 d . . .
C01 C 0.5026(15) 0.9002(11) 0.5823(13) 0.205(8) Uani 0.5 1 d P A 1
H01A H 0.4513 0.9249 0.6118 0.246 Uiso 0.5 1 calc PR A 1
H01B H 0.4639 0.8298 0.5424 0.246 Uiso 0.5 1 calc PR A 1
C03 C 0.598(3) 0.892(3) 0.646(3) 0.29(3) Uani 0.5 1 d P A 1
H03A H 0.5771 0.8409 0.6816 0.437 Uiso 0.5 1 calc PR A 1
H03B H 0.6352 0.9626 0.6854 0.437 Uiso 0.5 1 calc PR A 1
H03C H 0.6483 0.8686 0.616 0.437 Uiso 0.5 1 calc PR A 1
C01A C 0.5026(15) 0.9002(11) 0.5823(13) 0.205(8) Uani 0.5 1 d P A 2
H01C H 0.5665 0.8821 0.6199 0.308 Uiso 0.5 1 calc PR A 2
H01D H 0.4529 0.8354 0.541 0.308 Uiso 0.5 1 calc PR A 2
H01E H 0.4633 0.9313 0.6197 0.308 Uiso 0.5 1 calc PR A 2
C02 C 0.5415(13) 0.9809(13) 0.5294(14) 0.225(9) Uani 1 1 d . . .
H02A H 0.5949 1.0436 0.5724 0.271 Uiso 1 1 calc R A 1
H02B H 0.5823 0.9482 0.4932 0.271 Uiso 1 1 calc R A 1
H1 H -0.077(3) -0.039(3) 0.763(2) 0.030(10) Uiso 1 1 d . . .
H2 H 0.284(4) 0.600(4) 0.787(3) 0.049(13) 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'
B B 0.0013 0.0007 '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'
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
N21 Cr N51 177.13(14) . . ?
N21 Cr N11 84.15(13) . . ?
N51 Cr N11 93.01(13) . . ?
N21 Cr N41 94.10(13) . . ?
N51 Cr N41 88.63(13) . . ?
N11 Cr N41 169.52(12) . . ?
N21 Cr N31 89.73(13) . . ?
N51 Cr N31 89.58(12) . . ?
N11 Cr N31 83.39(13) . . ?
N41 Cr N31 86.27(12) . . ?
N21 Cr N61 99.55(12) . . ?
N51 Cr N61 81.71(12) . . ?
N11 Cr N61 109.23(12) . . ?
N41 Cr N61 81.25(11) . . ?
N31 Cr N61 164.91(12) . . ?
C11 N11 N12 106.8(3) . . ?
C11 N11 Cr 138.6(3) . . ?
N12 N11 Cr 114.6(2) . . ?
C13 N12 N11 109.1(3) . . ?
C13 N12 B1 126.7(4) . . ?
N11 N12 B1 124.1(3) . . ?
C21 N21 N22 107.0(3) . . ?
C21 N21 Cr 131.7(3) . . ?
N22 N21 Cr 121.1(2) . . ?
C23 N22 N21 110.3(3) . . ?
C23 N22 B1 131.1(4) . . ?
N21 N22 B1 118.7(3) . . ?
C31 N31 N32 106.9(3) . . ?
C31 N31 Cr 141.2(3) . . ?
N32 N31 Cr 111.5(2) . . ?
C33 N32 N31 109.6(4) . . ?
C33 N32 B1 129.1(4) . . ?
N31 N32 B1 120.8(3) . . ?
C41 N41 N42 107.2(3) . . ?
C41 N41 Cr 135.9(3) . . ?
N42 N41 Cr 116.5(2) . . ?
C43 N42 N41 109.9(3) . . ?
C43 N42 B2 126.3(4) . . ?
N41 N42 B2 123.4(3) . . ?
C51 N51 N52 106.9(3) . . ?
C51 N51 Cr 128.6(3) . . ?
N52 N51 Cr 124.2(2) . . ?
N51 N52 C53 110.1(3) . . ?
N51 N52 B2 118.0(3) . . ?
C53 N52 B2 131.7(4) . . ?
C61 N61 N62 106.7(3) . . ?
C61 N61 Cr 142.1(3) . . ?
N62 N61 Cr 110.1(2) . . ?
C63 N62 N61 109.9(3) . . ?
C63 N62 B2 126.1(4) . . ?
N61 N62 B2 123.6(3) . . ?
N11 C11 C12 109.2(4) . . ?
N11 C11 C14 121.4(4) . . ?
C12 C11 C14 129.4(4) . . ?
C13 C12 C11 105.6(4) . . ?
C13 C12 Br1 124.7(3) . . ?
C11 C12 Br1 129.6(3) . . ?
N12 C13 C12 109.3(4) . . ?
C11 C14 C15 111.8(4) . . ?
C11 C14 C16 110.0(4) . . ?
C15 C14 C16 111.4(4) . . ?
N21 C21 C22 109.7(4) . . ?
C23 C22 C21 107.5(4) . . ?
C23 C22 Br2 128.8(4) . . ?
C21 C22 Br2 123.6(4) . . ?
N22 C23 C22 105.5(4) . . ?
N22 C23 C24 122.4(4) . . ?
C22 C23 C24 132.0(4) . . ?
C23 C24 C26 113.9(5) . . ?
C23 C24 C25 110.1(5) . . ?
C26 C24 C25 111.6(5) . . ?
N31 C31 C32 109.0(4) . . ?
N31 C31 C34 119.8(4) . . ?
C32 C31 C34 131.0(4) . . ?
C33 C32 C31 106.9(4) . . ?
C33 C32 Br3 124.2(3) . . ?
C31 C32 Br3 128.9(4) . . ?
N32 C33 C32 107.6(4) . . ?
C31 C34 C36 113.0(4) . . ?
C31 C34 C35 110.6(5) . . ?
C36 C34 C35 110.8(5) . . ?
N41 C41 C42 107.7(4) . . ?
N41 C41 C44 122.7(4) . . ?
C42 C41 C44 129.5(4) . . ?
C43 C42 C41 107.6(4) . . ?
C43 C42 Br4 124.2(4) . . ?
C41 C42 Br4 128.1(4) . . ?
N42 C43 C42 107.6(4) . . ?
C41 C44 C45 110.7(4) . . ?
C41 C44 C46 112.8(4) . . ?
C45 C44 C46 110.6(4) . . ?
N51 C51 C52 109.1(4) . . ?
C53 C52 C51 107.7(4) . . ?
C53 C52 Br5 129.4(4) . . ?
C51 C52 Br5 122.9(4) . . ?
N52 C53 C52 106.1(4) . . ?
N52 C53 C54 122.7(4) . . ?
C52 C53 C54 131.1(4) . . ?
C56 C54 C55 110.6(6) . . ?
C56 C54 C53 114.1(4) . . ?
C55 C54 C53 110.6(5) . . ?
N61 C61 C62 108.2(4) . . ?
N61 C61 C64 120.6(4) . . ?
C62 C61 C64 131.2(4) . . ?
C63 C62 C61 107.5(4) . . ?
C63 C62 Br6 124.6(3) . . ?
C61 C62 Br6 127.9(3) . . ?
N62 C63 C62 107.7(4) . . ?
C61 C64 C65 111.3(4) . . ?
C61 C64 C66 112.3(4) . . ?
C65 C64 C66 109.4(4) . . ?
N12 B1 N32 109.5(4) . . ?
N12 B1 N22 107.8(4) . . ?
N32 B1 N22 111.6(4) . . ?
N62 B2 N52 111.2(3) . . ?
N62 B2 N42 108.0(3) . . ?
N52 B2 N42 108.9(3) . . ?
C03 C01 C02 107(2) . . ?
C02 C02 C01 118(2) 2_676 . ?
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 N21 2.066(3) . ?
Cr N51 2.074(3) . ?
Cr N11 2.145(3) . ?
Cr N41 2.176(3) . ?
Cr N31 2.421(3) . ?
Cr N61 2.520(3) . ?
Br1 C12 1.870(4) . ?
Br2 C22 1.878(4) . ?
Br3 C32 1.877(4) . ?
Br4 C42 1.884(4) . ?
Br5 C52 1.887(4) . ?
Br6 C62 1.884(4) . ?
N11 C11 1.343(5) . ?
N11 N12 1.379(5) . ?
N12 C13 1.332(5) . ?
N12 B1 1.536(6) . ?
N21 C21 1.319(5) . ?
N21 N22 1.368(5) . ?
N22 C23 1.366(5) . ?
N22 B1 1.546(6) . ?
N31 C31 1.337(6) . ?
N31 N32 1.372(5) . ?
N32 C33 1.349(5) . ?
N32 B1 1.537(7) . ?
N41 C41 1.351(5) . ?
N41 N42 1.363(5) . ?
N42 C43 1.335(5) . ?
N42 B2 1.555(5) . ?
N51 C51 1.333(5) . ?
N51 N52 1.360(5) . ?
N52 C53 1.361(5) . ?
N52 B2 1.545(6) . ?
N61 C61 1.352(5) . ?
N61 N62 1.368(5) . ?
N62 C63 1.339(5) . ?
N62 B2 1.539(6) . ?
C11 C12 1.399(6) . ?
C11 C14 1.515(6) . ?
C12 C13 1.367(6) . ?
C14 C15 1.522(6) . ?
C14 C16 1.524(6) . ?
C21 C22 1.382(7) . ?
C22 C23 1.377(7) . ?
C23 C24 1.497(7) . ?
C24 C26 1.510(8) . ?
C24 C25 1.521(8) . ?
C31 C32 1.390(6) . ?
C31 C34 1.513(7) . ?
C32 C33 1.364(7) . ?
C34 C36 1.516(8) . ?
C34 C35 1.531(7) . ?
C41 C42 1.386(6) . ?
C41 C44 1.500(6) . ?
C42 C43 1.363(6) . ?
C44 C45 1.522(6) . ?
C44 C46 1.530(6) . ?
C51 C52 1.380(6) . ?
C52 C53 1.366(6) . ?
C53 C54 1.500(6) . ?
C54 C56 1.483(7) . ?
C54 C55 1.496(8) . ?
C61 C62 1.387(6) . ?
C61 C64 1.502(6) . ?
C62 C63 1.356(6) . ?
C64 C65 1.521(6) . ?
C64 C66 1.545(6) . ?
C01 C03 1.41(3) . ?
C01 C02 1.53(2) . ?
C02 C02 1.45(3) 2_676 ?
