#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:26:17 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179060 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/22/4302243.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_4302243
loop_
_publ_author_name
'Olga A. Egorova'
'Olga G. Tsay'
'Snehadrinarayan Khatua'
'Jung Oh Huh'
'David G. Churchill'
_publ_section_title
;
A Chiralmeso-ABC-Corrolatochromium(V) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4634
_journal_page_last               4636
_journal_paper_doi               10.1021/ic900393v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C39 H17 Br Cr F5 N4 O S'
_chemical_formula_weight         816.54
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 91.839(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.3205(16)
_cell_length_b                   12.0969(6)
_cell_length_c                   19.7750(10)
_cell_measurement_reflns_used    3072
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.34
_cell_measurement_theta_min      1.34
_cell_volume                     7249.4(6)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16659
_diffrn_reflns_theta_full        19.34
_diffrn_reflns_theta_max         19.34
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  0.8614
_exptl_absorpt_correction_T_min  0.7484
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         3072
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1361P)²+11.2911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.2060
_reflns_number_gt                2154
_reflns_number_total             3072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900393v_si_002.cif
_cod_data_source_block           chu19-01
_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.

'_refine_ls_hydrogen_treatment' value 'Constr' changed to
'constr' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4302243
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C 0.2405(4) 0.0051(9) 0.6716(5) 0.054(3) Uani 1 1 d . . .
C2 C 0.2287(4) -0.0977(10) 0.6994(5) 0.063(3) Uani 1 1 d . . .
H2 H 0.2007 -0.1197 0.7118 0.076 Uiso 1 1 calc R . .
C3 C 0.2668(4) -0.1589(9) 0.7044(5) 0.060(3) Uani 1 1 d . . .
H3 H 0.2691 -0.2299 0.7222 0.072 Uiso 1 1 calc R . .
C4 C 0.3019(4) -0.0969(8) 0.6783(4) 0.047(3) Uani 1 1 d . . .
C5 C 0.3728(4) -0.0511(8) 0.6302(5) 0.051(3) Uani 1 1 d . . .
C6 C 0.4147(4) -0.0707(9) 0.6030(5) 0.066(3) Uani 1 1 d . . .
H6 H 0.4302 -0.1369 0.6068 0.079 Uiso 1 1 calc R . .
C7 C 0.4291(4) 0.0214(9) 0.5704(5) 0.069(3) Uani 1 1 d . . .
H7 H 0.4558 0.0293 0.5490 0.083 Uiso 1 1 calc R . .
C8 C 0.3957(3) 0.1023(8) 0.5754(5) 0.049(3) Uani 1 1 d . . .
C9 C 0.3974(3) 0.2073(9) 0.5493(5) 0.052(3) Uani 1 1 d . . .
C10 C 0.3629(4) 0.2831(8) 0.5504(4) 0.048(3) Uani 1 1 d . . .
C11 C 0.3616(4) 0.3929(9) 0.5242(5) 0.062(3) Uani 1 1 d . . .
H11 H 0.3846 0.4280 0.5028 0.074 Uiso 1 1 calc R . .
C12 C 0.3216(4) 0.4381(9) 0.5356(5) 0.056(3) Uani 1 1 d . . .
H12 H 0.3129 0.5097 0.5242 0.067 Uiso 1 1 calc R . .
C13 C 0.2950(4) 0.3580(8) 0.5677(4) 0.050(3) Uani 1 1 d . . .
C14 C 0.2517(4) 0.3659(9) 0.5861(5) 0.051(3) Uani 1 1 d . . .
C15 C 0.2289(4) 0.2780(9) 0.6137(5) 0.049(3) Uani 1 1 d . . .
C16 C 0.1840(4) 0.2615(10) 0.6265(5) 0.061(3) Uani 1 1 d . . .
H16 H 0.1616 0.3132 0.6195 0.073 Uiso 1 1 calc R . .
C17 C 0.1788(3) 0.1552(11) 0.6511(5) 0.064(3) Uani 1 1 d . . .
H17 H 0.1525 0.1224 0.6633 0.077 Uiso 1 1 calc R . .
C18 C 0.2207(4) 0.1065(9) 0.6539(4) 0.051(3) Uani 1 1 d . . .
C19 C 0.3461(4) -0.1217(7) 0.6655(4) 0.046(3) Uani 1 1 d . . .
C20 C 0.3652(4) -0.2313(8) 0.6873(4) 0.061(3) Uani 1 1 d . . .
C21 C 0.4095(2) -0.2397(6) 0.7344(3) 0.0154(18) Uani 1 1 d U . .
H21 H 0.4283 -0.1870 0.7539 0.018 Uiso 1 1 calc R . .
C22 C 0.4094(4) -0.3705(10) 0.7352(6) 0.072(3) Uani 1 1 d . . .
C23 C 0.3750(4) -0.4301(9) 0.7010(5) 0.060(3) Uani 1 1 d U . .
C24 C 0.3732(4) -0.5454(9) 0.7046(5) 0.075(3) Uani 1 1 d . . .
H24 H 0.3514 -0.5859 0.6814 0.090 Uiso 1 1 calc R . .
C25 C 0.4062(3) -0.5967(8) 0.7452(4) 0.043(2) Uani 1 1 d U . .
H25 H 0.4045 -0.6729 0.7504 0.052 Uiso 1 1 calc R . .
C26 C 0.4336(4) -0.5545(10) 0.7711(5) 0.071(3) Uani 1 1 d U . .
H26 H 0.4537 -0.5976 0.7959 0.085 Uiso 1 1 calc R . .
C27 C 0.4412(4) -0.4340(13) 0.7698(7) 0.102(5) Uani 1 1 d . . .
H27 H 0.4660 -0.4021 0.7909 0.123 Uiso 1 1 calc R . .
C28 C 0.4387(4) 0.2475(9) 0.5168(6) 0.054(3) Uani 1 1 d . . .
C29 C 0.4689(4) 0.3145(10) 0.5500(7) 0.070(3) Uani 1 1 d . . .
C30 C 0.5055(4) 0.3518(10) 0.5187(9) 0.074(3) Uani 1 1 d . . .
C31 C 0.5139(4) 0.3245(11) 0.4565(9) 0.071(3) Uani 1 1 d . . .
C32 C 0.4858(5) 0.2567(12) 0.4225(6) 0.069(3) Uani 1 1 d . . .
C33 C 0.4484(4) 0.2175(10) 0.4514(6) 0.063(3) Uani 1 1 d . . .
C34 C 0.2280(3) 0.4742(8) 0.5776(5) 0.056(3) Uani 1 1 d . . .
C35 C 0.2238(3) 0.5295(9) 0.5156(5) 0.061(3) Uani 1 1 d . . .
H35 H 0.2367 0.5004 0.4774 0.074 Uiso 1 1 calc R . .
C36 C 0.2007(4) 0.6268(10) 0.5112(6) 0.077(3) Uani 1 1 d . . .
H36 H 0.1983 0.6631 0.4698 0.092 Uiso 1 1 calc R . .
C37 C 0.1816(4) 0.6705(8) 0.5642(7) 0.068(3) Uani 1 1 d . . .
C38 C 0.1859(4) 0.6217(10) 0.6248(6) 0.073(3) Uani 1 1 d . . .
H38 H 0.1736 0.6565 0.6617 0.088 Uiso 1 1 calc R . .
C39 C 0.2073(3) 0.5239(8) 0.6356(5) 0.056(3) Uani 1 1 d . . .
H39 H 0.2085 0.4905 0.6779 0.067 Uiso 1 1 calc R . .
N1 N 0.2847(3) 0.0058(6) 0.6588(3) 0.045(2) Uani 1 1 d . . .
N2 N 0.3611(2) 0.0600(7) 0.6108(4) 0.048(2) Uani 1 1 d . . .
N3 N 0.3216(3) 0.2621(6) 0.5770(3) 0.046(2) Uani 1 1 d . . .
N4 N 0.2512(3) 0.1811(7) 0.6306(4) 0.052(2) Uani 1 1 d . . .
O1 O 0.3290(2) 0.1957(5) 0.7132(3) 0.0608(18) Uani 1 1 d . . .
F1 F 0.4612(2) 0.3468(6) 0.6138(4) 0.101(2) Uani 1 1 d . . .
F2 F 0.5336(2) 0.4209(6) 0.5529(4) 0.114(2) Uani 1 1 d . . .
F3 F 0.5504(2) 0.3626(6) 0.4261(4) 0.114(3) Uani 1 1 d . . .
F4 F 0.4940(2) 0.2262(7) 0.3575(4) 0.111(2) Uani 1 1 d . . .
F5 F 0.4209(2) 0.1531(6) 0.4154(3) 0.093(2) Uani 1 1 d . . .
S1 S 0.33575(15) -0.3489(3) 0.6597(2) 0.1186(14) Uani 1 1 d . . .
Cr1 Cr 0.31251(5) 0.14658(12) 0.64353(7) 0.0474(6) Uani 1 1 d . . .
Br1 Br 0.14833(6) 0.80452(12) 0.55401(8) 0.1183(8) Uani 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 0.0000 0.0000 '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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
N1 C1 C18 111.1(9) . . ?
N1 C1 C2 109.8(10) . . ?
C18 C1 C2 139.0(12) . . ?
C3 C2 C1 106.2(10) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
C2 C3 C4 109.3(9) . . ?
C2 C3 H3 125.4 . . ?
C4 C3 H3 125.4 . . ?
N1 C4 C19 119.4(9) . . ?
N1 C4 C3 107.0(9) . . ?
C19 C4 C3 133.4(10) . . ?
C19 C5 C6 129.4(10) . . ?
C19 C5 N2 124.8(9) . . ?
C6 C5 N2 105.7(9) . . ?
C7 C6 C5 110.4(9) . . ?
C7 C6 H6 124.8 . . ?
C5 C6 H6 124.8 . . ?
C6 C7 C8 106.9(9) . . ?
C6 C7 H7 126.6 . . ?
C8 C7 H7 126.6 . . ?
C9 C8 N2 124.9(9) . . ?
C9 C8 C7 125.4(10) . . ?
N2 C8 C7 109.7(8) . . ?
C8 C9 C10 124.6(10) . . ?
C8 C9 C28 120.0(9) . . ?
C10 C9 C28 115.4(9) . . ?
C9 C10 N3 124.7(9) . . ?
C9 C10 C11 128.3(10) . . ?
N3 C10 C11 107.0(9) . . ?
C12 C11 C10 109.2(9) . . ?
C12 C11 H11 125.4 . . ?
C10 C11 H11 125.4 . . ?
C11 C12 C13 108.8(9) . . ?
C11 C12 H12 125.6 . . ?
C13 C12 H12 125.6 . . ?
C14 C13 N3 124.4(10) . . ?
C14 C13 C12 129.0(10) . . ?
N3 C13 C12 106.6(9) . . ?
C13 C14 C15 122.8(9) . . ?
C13 C14 C34 119.2(10) . . ?
C15 C14 C34 118.0(10) . . ?
N4 C15 C14 119.7(10) . . ?
N4 C15 C16 107.8(9) . . ?
C14 C15 C16 132.5(10) . . ?
C17 C16 C15 108.4(9) . . ?
C17 C16 H16 125.8 . . ?
C15 C16 H16 125.8 . . ?
C16 C17 C18 106.9(9) . . ?
C16 C17 H17 126.5 . . ?
C18 C17 H17 126.5 . . ?
N4 C18 C17 109.2(9) . . ?
N4 C18 C1 111.6(10) . . ?
C17 C18 C1 139.2(12) . . ?
C5 C19 C4 122.4(9) . . ?
C5 C19 C20 117.7(9) . . ?
C4 C19 C20 119.9(9) . . ?
C19 C20 C21 121.8(7) . . ?
C19 C20 S1 115.9(8) . . ?
C21 C20 S1 122.3(7) . . ?
C22 C21 C20 93.8(7) . . ?
C22 C21 H21 133.1 . . ?
C20 C21 H21 133.1 . . ?
C27 C22 C23 116.1(11) . . ?
C27 C22 C21 123.6(11) . . ?
C23 C22 C21 120.3(10) . . ?
C24 C23 C22 120.9(10) . . ?
C24 C23 S1 124.2(10) . . ?
C22 C23 S1 114.8(8) . . ?
C23 C24 C25 116.0(10) . . ?
C23 C24 H24 122.0 . . ?
C25 C24 H24 122.0 . . ?
C26 C25 C24 125.5(11) . . ?
C26 C25 H25 117.3 . . ?
C24 C25 H25 117.3 . . ?
C25 C26 C27 124.9(12) . . ?
C25 C26 H26 117.5 . . ?
C27 C26 H26 117.5 . . ?
C22 C27 C26 116.4(10) . . ?
C22 C27 H27 121.8 . . ?
C26 C27 H27 121.8 . . ?
C29 C28 C33 116.1(11) . . ?
C29 C28 C9 122.6(10) . . ?
C33 C28 C9 121.3(11) . . ?
F1 C29 C30 119.8(13) . . ?
F1 C29 C28 118.9(11) . . ?
C30 C29 C28 121.3(12) . . ?
C31 C30 F2 119.0(14) . . ?
C31 C30 C29 122.0(12) . . ?
F2 C30 C29 119.0(14) . . ?
C30 C31 C32 118.9(12) . . ?
C30 C31 F3 121.3(15) . . ?
C32 C31 F3 119.8(16) . . ?
C31 C32 F4 120.1(15) . . ?
C31 C32 C33 121.5(11) . . ?
F4 C32 C33 118.4(14) . . ?
F5 C33 C32 119.5(11) . . ?
F5 C33 C28 120.2(11) . . ?
C32 C33 C28 120.2(11) . . ?
C35 C34 C39 117.6(9) . . ?
C35 C34 C14 123.0(10) . . ?
C39 C34 C14 119.4(8) . . ?
C36 C35 C34 119.8(10) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C35 121.9(11) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 120.0(10) . . ?
C36 C37 Br1 119.7(10) . . ?
C38 C37 Br1 120.2(10) . . ?
C37 C38 C39 123.7(10) . . ?
C37 C38 H38 118.2 . . ?
C39 C38 H38 118.2 . . ?
C38 C39 C34 116.9(9) . . ?
C38 C39 H39 121.6 . . ?
C34 C39 H39 121.6 . . ?
C1 N1 C4 107.6(8) . . ?
C1 N1 Cr1 118.0(7) . . ?
C4 N1 Cr1 131.9(7) . . ?
C8 N2 C5 107.3(7) . . ?
C8 N2 Cr1 124.7(7) . . ?
C5 N2 Cr1 126.8(7) . . ?
C10 N3 C13 108.4(8) . . ?
C10 N3 Cr1 122.3(6) . . ?
C13 N3 Cr1 125.6(7) . . ?
C18 N4 C15 107.7(8) . . ?
C18 N4 Cr1 118.1(7) . . ?
C15 N4 Cr1 132.9(8) . . ?
C23 S1 C20 88.7(6) . . ?
O1 Cr1 N4 108.3(3) . . ?
O1 Cr1 N1 109.0(3) . . ?
N4 Cr1 N1 77.7(4) . . ?
O1 Cr1 N2 105.9(3) . . ?
N4 Cr1 N2 145.1(3) . . ?
N1 Cr1 N2 85.2(4) . . ?
O1 Cr1 N3 105.9(3) . . ?
N4 Cr1 N3 84.9(4) . . ?
N1 Cr1 N3 144.4(3) . . ?
N2 Cr1 N3 92.1(3) . . ?
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
C1 N1 1.372(12) . ?
C1 C18 1.406(13) . ?
C1 C2 1.410(14) . ?
C2 C3 1.372(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.414(13) . ?
C3 H3 0.9300 . ?
C4 N1 1.397(11) . ?
C4 C19 1.404(13) . ?
C5 C19 1.380(13) . ?
C5 C6 1.417(13) . ?
C5 N2 1.439(11) . ?
C6 C7 1.366(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.415(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(13) . ?
C8 N2 1.378(11) . ?
C9 C10 1.391(13) . ?
C9 C28 1.506(14) . ?
C10 N3 1.397(11) . ?
C10 C11 1.425(13) . ?
C11 C12 1.357(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.423(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(13) . ?
C13 N3 1.422(11) . ?
C14 C15 1.390(13) . ?
C14 C34 1.500(13) . ?
C15 N4 1.389(11) . ?
C15 C16 1.405(13) . ?
C16 C17 1.386(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.399(13) . ?
C17 H17 0.9300 . ?
C18 N4 1.382(11) . ?
C19 C20 1.504(13) . ?
C20 C21 1.613(13) . ?
C20 S1 1.758(10) . ?
C21 C22 1.582(14) . ?
C21 H21 0.9300 . ?
C22 C27 1.397(16) . ?
C22 C23 1.420(14) . ?
C23 C24 1.398(14) . ?
C23 S1 1.729(11) . ?
C24 C25 1.409(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.088(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.476(17) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.375(14) . ?
C28 C33 1.385(14) . ?
C29 F1 1.349(13) . ?
C29 C30 1.363(16) . ?
C30 C31 1.307(16) . ?
C30 F2 1.358(13) . ?
C31 C32 1.347(16) . ?
C31 F3 1.357(13) . ?
C32 F4 1.369(11) . ?
C32 C33 1.369(15) . ?
C33 F5 1.330(12) . ?
C34 C35 1.400(12) . ?
C34 C39 1.455(13) . ?
C35 C36 1.371(14) . ?
C35 H35 0.9300 . ?
C36 C37 1.324(14) . ?
C36 H36 0.9300 . ?
C37 C38 1.338(14) . ?
C37 Br1 1.917(10) . ?
C38 C39 1.362(13) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
N1 Cr1 1.928(8) . ?
N2 Cr1 1.936(7) . ?
N3 Cr1 1.945(7) . ?
N4 Cr1 1.914(8) . ?
O1 Cr1 1.567(6) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 1.1(11) . . . . ?
C18 C1 C2 C3 -178.2(11) . . . . ?
C1 C2 C3 C4 -1.8(11) . . . . ?
C2 C3 C4 N1 1.8(10) . . . . ?
C2 C3 C4 C19 -173.4(9) . . . . ?
C19 C5 C6 C7 178.6(10) . . . . ?
N2 C5 C6 C7 1.5(11) . . . . ?
C5 C6 C7 C8 -0.9(12) . . . . ?
C6 C7 C8 C9 179.7(9) . . . . ?
C6 C7 C8 N2 0.0(11) . . . . ?
N2 C8 C9 C10 -5.2(15) . . . . ?
C7 C8 C9 C10 175.1(9) . . . . ?
N2 C8 C9 C28 174.6(9) . . . . ?
C7 C8 C9 C28 -5.1(15) . . . . ?
C8 C9 C10 N3 -1.3(14) . . . . ?
C28 C9 C10 N3 178.9(8) . . . . ?
C8 C9 C10 C11 -179.5(9) . . . . ?
C28 C9 C10 C11 0.7(14) . . . . ?
C9 C10 C11 C12 179.7(9) . . . . ?
N3 C10 C11 C12 1.2(10) . . . . ?
C10 C11 C12 C13 -1.7(11) . . . . ?
C11 C12 C13 C14 -177.2(9) . . . . ?
C11 C12 C13 N3 1.6(10) . . . . ?
N3 C13 C14 C15 -2.7(14) . . . . ?
C12 C13 C14 C15 176.0(9) . . . . ?
N3 C13 C14 C34 176.1(8) . . . . ?
C12 C13 C14 C34 -5.3(15) . . . . ?
C13 C14 C15 N4 7.2(14) . . . . ?
C34 C14 C15 N4 -171.6(8) . . . . ?
C13 C14 C15 C16 -168.9(10) . . . . ?
C34 C14 C15 C16 12.4(15) . . . . ?
N4 C15 C16 C17 0.0(10) . . . . ?
C14 C15 C16 C17 176.4(10) . . . . ?
C15 C16 C17 C18 0.4(11) . . . . ?
C16 C17 C18 N4 -0.7(10) . . . . ?
C16 C17 C18 C1 -178.8(11) . . . . ?
N1 C1 C18 N4 -2.2(10) . . . . ?
C2 C1 C18 N4 177.1(11) . . . . ?
N1 C1 C18 C17 175.9(10) . . . . ?
C2 C1 C18 C17 -5(2) . . . . ?
C6 C5 C19 C4 -167.8(9) . . . . ?
N2 C5 C19 C4 8.9(14) . . . . ?
C6 C5 C19 C20 9.0(14) . . . . ?
N2 C5 C19 C20 -174.4(8) . . . . ?
N1 C4 C19 C5 -4.4(13) . . . . ?
C3 C4 C19 C5 170.3(10) . . . . ?
N1 C4 C19 C20 178.9(7) . . . . ?
C3 C4 C19 C20 -6.4(15) . . . . ?
C5 C19 C20 C21 57.5(11) . . . . ?
C4 C19 C20 C21 -125.6(9) . . . . ?
C5 C19 C20 S1 -123.6(8) . . . . ?
C4 C19 C20 S1 53.2(10) . . . . ?
C19 C20 C21 C22 -179.4(8) . . . . ?
S1 C20 C21 C22 1.7(8) . . . . ?
C20 C21 C22 C27 -179.7(10) . . . . ?
C20 C21 C22 C23 -1.4(10) . . . . ?
C27 C22 C23 C24 2.1(15) . . . . ?
C21 C22 C23 C24 -176.4(8) . . . . ?
C27 C22 C23 S1 179.2(8) . . . . ?
C21 C22 C23 S1 0.8(12) . . . . ?
C22 C23 C24 C25 1.9(14) . . . . ?
S1 C23 C24 C25 -174.9(7) . . . . ?
C23 C24 C25 C26 -3.8(16) . . . . ?
C24 C25 C26 C27 1.2(19) . . . . ?
C23 C22 C27 C26 -4.5(15) . . . . ?
C21 C22 C27 C26 173.9(8) . . . . ?
C25 C26 C27 C22 3.3(18) . . . . ?
C8 C9 C28 C29 -100.2(12) . . . . ?
C10 C9 C28 C29 79.7(12) . . . . ?
C8 C9 C28 C33 79.1(12) . . . . ?
C10 C9 C28 C33 -101.0(11) . . . . ?
C33 C28 C29 F1 179.8(9) . . . . ?
C9 C28 C29 F1 -0.8(15) . . . . ?
C33 C28 C29 C30 2.3(15) . . . . ?
C9 C28 C29 C30 -178.3(10) . . . . ?
F1 C29 C30 C31 -178.7(10) . . . . ?
C28 C29 C30 C31 -1.2(17) . . . . ?
F1 C29 C30 F2 0.3(16) . . . . ?
C28 C29 C30 F2 177.8(9) . . . . ?
F2 C30 C31 C32 -179.5(9) . . . . ?
C29 C30 C31 C32 -0.5(18) . . . . ?
F2 C30 C31 F3 0.8(17) . . . . ?
C29 C30 C31 F3 179.8(10) . . . . ?
C30 C31 C32 F4 -179.6(10) . . . . ?
F3 C31 C32 F4 0.1(15) . . . . ?
C30 C31 C32 C33 1.0(17) . . . . ?
F3 C31 C32 C33 -179.3(9) . . . . ?
C31 C32 C33 F5 178.3(10) . . . . ?
F4 C32 C33 F5 -1.2(15) . . . . ?
C31 C32 C33 C28 0.2(16) . . . . ?
F4 C32 C33 C28 -179.2(9) . . . . ?
C29 C28 C33 F5 -179.8(9) . . . . ?
C9 C28 C33 F5 0.8(15) . . . . ?
C29 C28 C33 C32 -1.7(14) . . . . ?
C9 C28 C33 C32 178.8(9) . . . . ?
C13 C14 C34 C35 56.5(13) . . . . ?
C15 C14 C34 C35 -124.7(10) . . . . ?
C13 C14 C34 C39 -125.2(10) . . . . ?
C15 C14 C34 C39 53.6(12) . . . . ?
C39 C34 C35 C36 -0.2(14) . . . . ?
C14 C34 C35 C36 178.2(10) . . . . ?
C34 C35 C36 C37 -0.5(17) . . . . ?
C35 C36 C37 C38 2.4(18) . . . . ?
C35 C36 C37 Br1 -178.2(8) . . . . ?
C36 C37 C38 C39 -3.7(18) . . . . ?
Br1 C37 C38 C39 176.9(9) . . . . ?
C37 C38 C39 C34 2.9(16) . . . . ?
C35 C34 C39 C38 -1.0(14) . . . . ?
C14 C34 C39 C38 -179.4(9) . . . . ?
C18 C1 N1 C4 179.5(7) . . . . ?
C2 C1 N1 C4 0.0(10) . . . . ?
C18 C1 N1 Cr1 15.5(10) . . . . ?
C2 C1 N1 Cr1 -164.0(6) . . . . ?
C19 C4 N1 C1 174.9(8) . . . . ?
C3 C4 N1 C1 -1.1(9) . . . . ?
C19 C4 N1 Cr1 -24.2(12) . . . . ?
C3 C4 N1 Cr1 159.8(6) . . . . ?
C9 C8 N2 C5 -178.8(8) . . . . ?
C7 C8 N2 C5 0.9(10) . . . . ?
C9 C8 N2 Cr1 -10.6(12) . . . . ?
C7 C8 N2 Cr1 169.2(6) . . . . ?
C19 C5 N2 C8 -178.7(8) . . . . ?
C6 C5 N2 C8 -1.4(9) . . . . ?
C19 C5 N2 Cr1 13.3(12) . . . . ?
C6 C5 N2 Cr1 -169.4(6) . . . . ?
C9 C10 N3 C13 -178.7(8) . . . . ?
C11 C10 N3 C13 -0.2(9) . . . . ?
C9 C10 N3 Cr1 22.2(11) . . . . ?
C11 C10 N3 Cr1 -159.3(6) . . . . ?
C14 C13 N3 C10 178.1(8) . . . . ?
C12 C13 N3 C10 -0.8(9) . . . . ?
C14 C13 N3 Cr1 -23.7(12) . . . . ?
C12 C13 N3 Cr1 157.4(6) . . . . ?
C17 C18 N4 C15 0.7(10) . . . . ?
C1 C18 N4 C15 179.4(7) . . . . ?
C17 C18 N4 Cr1 169.3(6) . . . . ?
C1 C18 N4 Cr1 -12.1(9) . . . . ?
C14 C15 N4 C18 -177.4(8) . . . . ?
C16 C15 N4 C18 -0.5(10) . . . . ?
C14 C15 N4 Cr1 16.5(13) . . . . ?
C16 C15 N4 Cr1 -166.6(7) . . . . ?
C24 C23 S1 C20 177.3(9) . . . . ?
C22 C23 S1 C20 0.3(8) . . . . ?
C19 C20 S1 C23 179.7(7) . . . . ?
C21 C20 S1 C23 -1.4(7) . . . . ?
C18 N4 Cr1 O1 -90.3(7) . . . . ?
C15 N4 Cr1 O1 74.7(9) . . . . ?
C18 N4 Cr1 N1 15.9(6) . . . . ?
C15 N4 Cr1 N1 -179.1(9) . . . . ?
C18 N4 Cr1 N2 78.3(9) . . . . ?
C15 N4 Cr1 N2 -116.7(9) . . . . ?
C18 N4 Cr1 N3 164.6(7) . . . . ?
C15 N4 Cr1 N3 -30.4(8) . . . . ?
C1 N1 Cr1 O1 88.1(7) . . . . ?
C4 N1 Cr1 O1 -71.2(8) . . . . ?
C1 N1 Cr1 N4 -17.3(6) . . . . ?
C4 N1 Cr1 N4 -176.6(8) . . . . ?
C1 N1 Cr1 N2 -166.6(6) . . . . ?
C4 N1 Cr1 N2 34.0(8) . . . . ?
C1 N1 Cr1 N3 -79.8(9) . . . . ?
C4 N1 Cr1 N3 120.9(8) . . . . ?
C8 N2 Cr1 O1 -84.5(7) . . . . ?
C5 N2 Cr1 O1 81.5(7) . . . . ?
C8 N2 Cr1 N4 106.8(8) . . . . ?
C5 N2 Cr1 N4 -87.2(9) . . . . ?
C8 N2 Cr1 N1 167.2(7) . . . . ?
C5 N2 Cr1 N1 -26.8(7) . . . . ?
C8 N2 Cr1 N3 22.7(7) . . . . ?
C5 N2 Cr1 N3 -171.3(7) . . . . ?
C10 N3 Cr1 O1 79.5(7) . . . . ?
C13 N3 Cr1 O1 -75.9(8) . . . . ?
C10 N3 Cr1 N4 -172.8(7) . . . . ?
C13 N3 Cr1 N4 31.8(7) . . . . ?
C10 N3 Cr1 N1 -112.3(8) . . . . ?
C13 N3 Cr1 N1 92.2(8) . . . . ?
C10 N3 Cr1 N2 -27.7(7) . . . . ?
C13 N3 Cr1 N2 176.9(7) . . . . ?
