#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:55:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179769 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/65/7006596.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_7006596
loop_
_publ_author_name
'Pugh, David'
'Wright, Joseph A.'
'Freeman, Sandra'
'Danopoulos, Andreas A.'
_publ_section_title
;
 'Pincer' dicarbene complexes of some early transition metals and
 uranium.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              775
_journal_page_last               782
_journal_paper_doi               10.1039/b512133g
_journal_year                    2006
_chemical_formula_moiety         'C82 H106 Br4 Cl0 Cr2 N10 O3'
_chemical_formula_sum            'C82 H106 Br4 Cl0 Cr2 N10 O3'
_chemical_formula_weight         1703.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   34.5630(7)
_cell_length_b                   34.5630(7)
_cell_length_c                   41.0813(15)
_cell_measurement_reflns_used    16012
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      3.0
_cell_volume                     42501(2)
_computing_cell_refinement       'Scalepack (Otwinowski and Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'Denzo.a Scalepack (Otwinowski and Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'Phi and Omega scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1702
_diffrn_reflns_av_sigmaI/netI    0.1797
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            82975
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.968
_exptl_absorpt_correction_T_max  0.9254
_exptl_absorpt_correction_T_min  0.6943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sortav
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             15840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.669
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         15994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.2029
_refine_ls_R_factor_gt           0.0998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0827P)²+763.8233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1998
_refine_ls_wR_factor_ref         0.2395
_reflns_number_gt                8432
_reflns_number_total             15994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512133g.txt
_cod_data_source_block           2b
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7006596
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C2 C 0.1906(4) 0.3874(4) 0.3098(3) 0.057(3) Uani 1 1 d . . .
H2A H 0.1598 0.3682 0.3172 0.085 Uiso 1 1 calc R . .
H2B H 0.2108 0.3965 0.3285 0.085 Uiso 1 1 calc R . .
H2C H 0.1985 0.3710 0.2943 0.085 Uiso 1 1 calc R . .
C3 C 0.1804(4) 0.4547(4) 0.3162(3) 0.068(4) Uani 1 1 d . . .
H3A H 0.1499 0.4344 0.3238 0.102 Uiso 1 1 calc R . .
H3B H 0.1813 0.4801 0.3048 0.102 Uiso 1 1 calc R . .
H3C H 0.2008 0.4656 0.3348 0.102 Uiso 1 1 calc R . .
C1 C 0.1170(3) 0.4181(3) 0.1827(2) 0.025(2) Uani 1 1 d . . .
C4 C 0.2491(3) 0.4836(3) 0.2512(2) 0.027(2) Uani 1 1 d . . .
C5 C 0.0820(3) 0.4224(3) 0.1706(2) 0.030(2) Uani 1 1 d . . .
H5 H 0.0799 0.4483 0.1750 0.037 Uiso 1 1 calc R . .
C6 C 0.0499(3) 0.3876(3) 0.1519(2) 0.031(2) Uani 1 1 d . . .
H6 H 0.0258 0.3900 0.1429 0.037 Uiso 1 1 calc R . .
C7 C 0.1561(3) 0.4880(3) 0.2163(2) 0.028(2) Uani 1 1 d . . .
H7 H 0.1370 0.5001 0.2131 0.034 Uiso 1 1 calc R . .
C8 C 0.1925(3) 0.5051(3) 0.2348(2) 0.029(2) Uani 1 1 d . . .
H8 H 0.2047 0.5319 0.2471 0.035 Uiso 1 1 calc R . .
C9 C 0.0008(3) 0.3375(3) 0.0225(2) 0.034(2) Uani 1 1 d . . .
C10 C -0.0900(4) 0.3072(3) -0.0651(2) 0.039(3) Uani 1 1 d . . .
H10 H -0.0848 0.3126 -0.0877 0.047 Uiso 1 1 calc R . .
C11 C 0.1843(3) 0.4402(3) 0.2129(2) 0.028(2) Uani 1 1 d . . .
C12 C -0.1178(4) 0.2791(4) 0.0372(3) 0.052(3) Uani 1 1 d . . .
H12 H -0.0904 0.3001 0.0496 0.062 Uiso 1 1 calc R . .
C13 C 0.0344(4) 0.1737(4) 0.0022(3) 0.045(3) Uani 1 1 d . . .
C14 C 0.0129(3) 0.4042(3) 0.0443(2) 0.038(3) Uani 1 1 d . . .
H14 H 0.0259 0.4314 0.0562 0.046 Uiso 1 1 calc R . .
C15 C 0.0676(3) 0.3774(3) 0.0557(2) 0.031(2) Uani 1 1 d . . .
C16 C 0.0899(3) 0.2470(4) 0.1491(2) 0.040(3) Uani 1 1 d . . .
H16 H 0.0801 0.2173 0.1423 0.048 Uiso 1 1 calc R . .
C17 C -0.0244(3) 0.3870(3) 0.0261(2) 0.042(3) Uani 1 1 d . . .
H17 H -0.0429 0.3996 0.0228 0.051 Uiso 1 1 calc R . .
C18 C 0.2409(3) 0.4609(3) 0.2806(2) 0.033(2) Uani 1 1 d . . .
C19 C 0.1336(3) 0.4089(3) 0.0861(2) 0.039(3) Uani 1 1 d . . .
H19 H 0.1545 0.4314 0.1002 0.047 Uiso 1 1 calc R . .
C20 C 0.1887(4) 0.2585(3) 0.1603(2) 0.040(3) Uani 1 1 d . . .
C21 C 0.2910(3) 0.5156(3) 0.2403(2) 0.030(2) Uani 1 1 d . . .
C22 C 0.0966(3) 0.4112(3) 0.0761(2) 0.029(2) Uani 1 1 d . . .
H22 H 0.0915 0.4345 0.0828 0.035 Uiso 1 1 calc R . .
C23 C 0.1144(4) 0.2415(4) 0.2340(3) 0.062(3) Uani 1 1 d . . .
H23 H 0.0990 0.2550 0.2218 0.074 Uiso 1 1 calc R . .
C24 C -0.1320(4) 0.2759(4) -0.0544(3) 0.046(3) Uani 1 1 d . . .
H24 H -0.1551 0.2606 -0.0699 0.055 Uiso 1 1 calc R . .
C25 C 0.1107(3) 0.3438(3) 0.0552(3) 0.038(3) Uani 1 1 d . . .
C26 C 0.0770(3) 0.2777(3) 0.0218(2) 0.039(3) Uani 1 1 d . . .
C27 C -0.1413(4) 0.2663(3) -0.0221(3) 0.044(3) Uani 1 1 d . . .
H27 H -0.1704 0.2440 -0.0154 0.053 Uiso 1 1 calc R . .
C28 C 0.1348(3) 0.2631(4) 0.0211(3) 0.045(3) Uani 1 1 d . . .
H28 H 0.1516 0.2490 0.0161 0.054 Uiso 1 1 calc R . .
C29 C 0.2192(5) 0.2480(4) 0.1740(3) 0.070(4) Uani 1 1 d . . .
H29 H 0.2425 0.2493 0.1610 0.084 Uiso 1 1 calc R . .
C30 C 0.1479(3) 0.2990(3) 0.0402(3) 0.038(3) Uani 1 1 d . . .
H30 H 0.1757 0.3153 0.0511 0.046 Uiso 1 1 calc R . .
C31 C 0.1525(4) 0.2459(4) 0.2134(3) 0.045(3) Uani 1 1 d . . .
C32 C 0.0885(3) 0.3483(3) 0.1592(2) 0.027(2) Uani 1 1 d . . .
C33 C 0.1580(3) 0.2597(3) 0.1808(2) 0.037(3) Uani 1 1 d . . .
C34 C 0.1411(3) 0.3747(3) 0.0761(2) 0.038(3) Uani 1 1 d . . .
H34 H 0.1662 0.3729 0.0835 0.046 Uiso 1 1 calc R . .
C35 C -0.1282(4) 0.2319(4) 0.0452(3) 0.068(4) Uani 1 1 d . . .
H35A H -0.1339 0.2265 0.0686 0.102 Uiso 1 1 calc R . .
H35B H -0.1028 0.2284 0.0391 0.102 Uiso 1 1 calc R . .
H35C H -0.1548 0.2104 0.0331 0.102 Uiso 1 1 calc R . .
C36 C 0.2781(4) 0.4715(3) 0.2996(2) 0.042(3) Uani 1 1 d . . .
H36 H 0.2744 0.4569 0.3199 0.050 Uiso 1 1 calc R . .
C37 C 0.0698(4) 0.2704(3) 0.1423(2) 0.042(3) Uani 1 1 d . . .
H37 H 0.0430 0.2609 0.1303 0.050 Uiso 1 1 calc R . .
C38 C -0.0557(3) 0.3307(3) -0.0437(2) 0.037(3) Uani 1 1 d . . .
C39 C 0.3312(4) 0.5352(4) 0.1878(3) 0.069(4) Uani 1 1 d . . .
H39A H 0.3349 0.5505 0.1670 0.103 Uiso 1 1 calc R . .
H39B H 0.3204 0.5034 0.1838 0.103 Uiso 1 1 calc R . .
H39C H 0.3601 0.5485 0.1991 0.103 Uiso 1 1 calc R . .
C40 C 0.0250(3) 0.1693(4) 0.0375(3) 0.049(3) Uani 1 1 d . . .
H40 H 0.0344 0.2000 0.0458 0.059 Uiso 1 1 calc R . .
C41 C 0.0102(4) 0.1377(4) -0.0189(3) 0.055(3) Uani 1 1 d . . .
H41 H -0.0122 0.1097 -0.0106 0.066 Uiso 1 1 calc R . .
C42 C -0.1075(4) 0.2895(3) 0.0014(2) 0.038(3) Uani 1 1 d . . .
C43 C 0.3207(4) 0.5032(4) 0.2894(3) 0.046(3) Uani 1 1 d . . .
H43 H 0.3461 0.5099 0.3024 0.055 Uiso 1 1 calc R . .
C44 C 0.0666(3) 0.2134(3) -0.0121(3) 0.041(3) Uani 1 1 d . . .
C45 C 0.0525(3) 0.3494(3) 0.1460(2) 0.031(2) Uani 1 1 d . . .
H45 H 0.0306 0.3253 0.1335 0.037 Uiso 1 1 calc R . .
C46 C 0.1328(3) 0.3142(3) 0.1730(2) 0.031(2) Uani 1 1 d . . .
C47 C 0.0750(3) 0.2204(3) -0.0450(3) 0.042(3) Uani 1 1 d . . .
C48 C 0.2985(3) 0.5399(4) 0.2082(2) 0.045(3) Uani 1 1 d . . .
H48 H 0.2694 0.5258 0.1963 0.054 Uiso 1 1 calc R . .
C49 C 0.3131(4) 0.5894(4) 0.2136(3) 0.065(4) Uani 1 1 d . . .
H49A H 0.3169 0.6040 0.1925 0.098 Uiso 1 1 calc R . .
H49B H 0.3416 0.6040 0.2255 0.098 Uiso 1 1 calc R . .
H49C H 0.2903 0.5916 0.2263 0.098 Uiso 1 1 calc R . .
C50 C 0.2361(4) 0.3077(4) 0.1147(3) 0.076(4) Uani 1 1 d . . .
H50A H 0.2363 0.3141 0.0915 0.114 Uiso 1 1 calc R . .
H50B H 0.2590 0.2996 0.1193 0.114 Uiso 1 1 calc R . .
H50C H 0.2424 0.3343 0.1274 0.114 Uiso 1 1 calc R . .
C51 C -0.0654(3) 0.3211(3) -0.0104(2) 0.032(2) Uani 1 1 d . . .
C52 C -0.0097(4) 0.3634(3) -0.0552(2) 0.042(3) Uani 1 1 d . . .
H52 H 0.0101 0.3757 -0.0357 0.050 Uiso 1 1 calc R . .
C53 C 0.0504(4) 0.1835(4) -0.0652(3) 0.052(3) Uani 1 1 d . . .
H53 H 0.0552 0.1863 -0.0880 0.063 Uiso 1 1 calc R . .
C54 C 0.0191(4) 0.1432(4) -0.0520(3) 0.057(3) Uani 1 1 d . . .
H54 H 0.0032 0.1183 -0.0660 0.069 Uiso 1 1 calc R . .
C55 C 0.0521(4) 0.1539(5) 0.0550(3) 0.086(4) Uani 1 1 d . . .
H55A H 0.0456 0.1521 0.0783 0.129 Uiso 1 1 calc R . .
H55B H 0.0839 0.1750 0.0513 0.129 Uiso 1 1 calc R . .
H55C H 0.0448 0.1243 0.0469 0.129 Uiso 1 1 calc R . .
C56 C 0.1912(4) 0.2698(4) 0.1240(2) 0.046(3) Uani 1 1 d . . .
H56 H 0.1689 0.2796 0.1198 0.055 Uiso 1 1 calc R . .
C57 C -0.0238(4) 0.1404(4) 0.0458(3) 0.073(4) Uani 1 1 d . . .
H57A H -0.0275 0.1398 0.0695 0.110 Uiso 1 1 calc R . .
H57B H -0.0345 0.1100 0.0379 0.110 Uiso 1 1 calc R . .
H57C H -0.0409 0.1526 0.0356 0.110 Uiso 1 1 calc R . .
C58 C 0.1835(5) 0.2355(5) 0.2257(3) 0.076(4) Uani 1 1 d . . .
H58 H 0.1823 0.2280 0.2480 0.091 Uiso 1 1 calc R . .
C59 C 0.1305(5) 0.2660(5) 0.2662(3) 0.084(4) Uani 1 1 d . . .
H59A H 0.1049 0.2632 0.2785 0.126 Uiso 1 1 calc R . .
H59B H 0.1516 0.2977 0.2620 0.126 Uiso 1 1 calc R . .
H59C H 0.1453 0.2531 0.2787 0.126 Uiso 1 1 calc R . .
C60 C 0.1777(4) 0.2284(4) 0.1036(3) 0.064(4) Uani 1 1 d . . .
H60A H 0.1795 0.2361 0.0805 0.097 Uiso 1 1 calc R . .
H60B H 0.1469 0.2056 0.1089 0.097 Uiso 1 1 calc R . .
H60C H 0.1977 0.2167 0.1082 0.097 Uiso 1 1 calc R . .
C61 C -0.1558(4) 0.2866(4) 0.0486(3) 0.067(4) Uani 1 1 d . . .
H61A H -0.1611 0.2799 0.0719 0.101 Uiso 1 1 calc R . .
H61B H -0.1831 0.2669 0.0364 0.101 Uiso 1 1 calc R . .
H61C H -0.1475 0.3178 0.0448 0.101 Uiso 1 1 calc R . .
C62 C 0.2159(5) 0.2359(5) 0.2061(3) 0.080(4) Uani 1 1 d . . .
H62 H 0.2362 0.2277 0.2148 0.096 Uiso 1 1 calc R . .
C63 C 0.1947(3) 0.4297(4) 0.2929(2) 0.043(3) Uani 1 1 d . . .
H63 H 0.1739 0.4196 0.2738 0.051 Uiso 1 1 calc R . .
C64 C 0.0095(5) 0.3424(4) -0.0773(4) 0.097(5) Uani 1 1 d . . .
H64A H 0.0396 0.3651 -0.0842 0.145 Uiso 1 1 calc R . .
H64B H -0.0097 0.3299 -0.0965 0.145 Uiso 1 1 calc R . .
H64C H 0.0110 0.3185 -0.0656 0.145 Uiso 1 1 calc R . .
C65 C -0.0082(4) 0.4032(4) -0.0741(4) 0.091(5) Uani 1 1 d . . .
H65A H 0.0226 0.4240 -0.0808 0.136 Uiso 1 1 calc R . .
H65B H -0.0190 0.4187 -0.0600 0.136 Uiso 1 1 calc R . .
H65C H -0.0273 0.3919 -0.0935 0.136 Uiso 1 1 calc R . .
C66 C 0.1085(4) 0.2650(4) -0.0598(3) 0.051(3) Uani 1 1 d . . .
H66 H 0.1294 0.2834 -0.0420 0.062 Uiso 1 1 calc R . .
C67 C 0.3256(3) 0.5244(3) 0.2605(2) 0.034(2) Uani 1 1 d . . .
H67 H 0.3548 0.5466 0.2541 0.041 Uiso 1 1 calc R . .
C68 C 0.1366(4) 0.2630(4) -0.0871(3) 0.076(4) Uani 1 1 d . . .
H68A H 0.1580 0.2934 -0.0942 0.114 Uiso 1 1 calc R . .
H68B H 0.1173 0.2461 -0.1053 0.114 Uiso 1 1 calc R . .
H68C H 0.1528 0.2483 -0.0793 0.114 Uiso 1 1 calc R . .
C69 C 0.0848(5) 0.2895(5) -0.0713(4) 0.110(6) Uani 1 1 d . . .
H69A H 0.1068 0.3187 -0.0801 0.165 Uiso 1 1 calc R . .
H69B H 0.0692 0.2937 -0.0529 0.165 Uiso 1 1 calc R . .
H69C H 0.0631 0.2719 -0.0882 0.165 Uiso 1 1 calc R . .
C70 C 0.0805(6) 0.1925(6) 0.2402(5) 0.154(9) Uani 1 1 d . . .
H70A H 0.0559 0.1902 0.2535 0.231 Uiso 1 1 calc R . .
H70B H 0.0951 0.1784 0.2518 0.231 Uiso 1 1 calc R . .
H70C H 0.0688 0.1772 0.2194 0.231 Uiso 1 1 calc R . .
C71 C 0.3687(6) 0.4487(5) 0.3594(4) 0.116(6) Uani 1 1 d . . .
H71A H 0.3428 0.4345 0.3444 0.140 Uiso 1 1 calc R . .
H71B H 0.3771 0.4262 0.3657 0.140 Uiso 1 1 calc R . .
C72 C 0.4065(5) 0.4877(5) 0.3440(4) 0.085(4) Uani 1 1 d . . .
H72A H 0.4352 0.4908 0.3515 0.102 Uiso 1 1 calc R . .
H72B H 0.4049 0.4843 0.3200 0.102 Uiso 1 1 calc R . .
C73 C 0.3587(9) 0.4662(7) 0.3871(5) 0.177(11) Uani 1 1 d . . .
H73A H 0.3259 0.4513 0.3903 0.212 Uiso 1 1 calc R . .
H73B H 0.3723 0.4614 0.4067 0.212 Uiso 1 1 calc R . .
C74 C 0.3764(8) 0.5126(7) 0.3815(5) 0.165(10) Uani 1 1 d . . .
H74A H 0.3517 0.5190 0.3787 0.198 Uiso 1 1 calc R . .
H74B H 0.3944 0.5297 0.4005 0.198 Uiso 1 1 calc R . .
C75 C 0.2727(5) 0.5892(5) 0.3059(4) 0.094(5) Uani 1 1 d . . .
H75A H 0.2978 0.6184 0.2989 0.113 Uiso 1 1 calc R . .
H75B H 0.2798 0.5656 0.3003 0.113 Uiso 1 1 calc R . .
C76 C 0.2654(6) 0.5894(6) 0.3415(4) 0.117(6) Uani 1 1 d . . .
H76A H 0.2611 0.5615 0.3516 0.141 Uiso 1 1 calc R . .
H76B H 0.2914 0.6151 0.3519 0.141 Uiso 1 1 calc R . .
C77 C 0.2253(6) 0.5931(8) 0.3454(5) 0.164(11) Uani 1 1 d . . .
H77A H 0.2051 0.5716 0.3619 0.196 Uiso 1 1 calc R . .
H77B H 0.2333 0.6236 0.3522 0.196 Uiso 1 1 calc R . .
C78 C 0.2045(6) 0.5831(5) 0.3144(4) 0.098(5) Uani 1 1 d . . .
H78A H 0.1973 0.6065 0.3083 0.118 Uiso 1 1 calc R . .
H78B H 0.1763 0.5542 0.3154 0.118 Uiso 1 1 calc R . .
C79 C 0.9394(8) 0.2653(7) 0.1703(5) 0.153(8) Uiso 1 1 d . . .
H79A H 0.9409 0.2850 0.1884 0.184 Uiso 1 1 calc R . .
H79B H 0.9537 0.2843 0.1510 0.184 Uiso 1 1 calc R . .
C80 C 0.9312(12) 0.2033(11) 0.1922(8) 0.225(13) Uiso 1 1 d . . .
H80A H 0.9382 0.1791 0.1888 0.270 Uiso 1 1 calc R . .
H80B H 0.9294 0.2069 0.2159 0.270 Uiso 1 1 calc R . .
C81 C 0.8926(11) 0.1911(11) 0.1796(8) 0.232(13) Uiso 1 1 d . . .
H81A H 0.8693 0.1782 0.1966 0.278 Uiso 1 1 calc R . .
H81B H 0.8856 0.1678 0.1629 0.278 Uiso 1 1 calc R . .
C82 C 0.8929(10) 0.2342(10) 0.1629(7) 0.216(12) Uiso 1 1 d . . .
H82A H 0.8868 0.2304 0.1393 0.260 Uiso 1 1 calc R . .
H82B H 0.8722 0.2421 0.1738 0.260 Uiso 1 1 calc R . .
N1 N 0.0914(3) 0.2502(3) 0.0098(2) 0.040(2) Uani 1 1 d . . .
N2 N 0.1125(3) 0.3078(3) 0.0408(2) 0.038(2) Uani 1 1 d . . .
N3 N 0.0736(3) 0.3440(2) 0.04569(18) 0.0309(19) Uani 1 1 d . . .
N4 N 0.0285(3) 0.3745(2) 0.04233(18) 0.032(2) Uani 1 1 d . . .
N5 N -0.0306(2) 0.3470(2) 0.01311(18) 0.0310(19) Uani 1 1 d . . .
N6 N 0.1203(2) 0.3818(2) 0.17684(17) 0.0262(18) Uani 1 1 d . . .
N7 N 0.1512(2) 0.4490(2) 0.20265(17) 0.0253(18) Uani 1 1 d . . .
N8 N 0.0965(2) 0.3120(2) 0.15681(17) 0.0294(19) Uani 1 1 d . . .
N9 N 0.2095(2) 0.4757(2) 0.23261(17) 0.0267(18) Uani 1 1 d . . .
N10 N 0.1274(3) 0.2733(3) 0.16768(19) 0.038(2) Uani 1 1 d . . .
O1 O 0.2335(3) 0.5810(3) 0.2904(2) 0.088(3) Uani 1 1 d . . .
O2 O 0.4035(3) 0.5259(3) 0.3534(2) 0.082(3) Uani 1 1 d . . .
O3 O 0.9657(8) 0.2422(9) 0.1799(6) 0.255(9) Uiso 1 1 d . . .
Cr1 Cr 0.02265(5) 0.28996(5) 0.02153(4) 0.0343(4) Uani 1 1 d . . .
Cr2 Cr 0.17627(5) 0.38018(5) 0.19206(3) 0.0281(4) Uani 1 1 d . . .
Br1 Br -0.02771(4) 0.23748(4) -0.01955(3) 0.0466(3) Uani 1 1 d . . .
Br2 Br -0.01246(4) 0.25598(4) 0.07930(3) 0.0503(3) Uani 1 1 d . . .
Br3 Br 0.22046(3) 0.41893(4) 0.13849(2) 0.0399(3) Uani 1 1 d . . .
Br4 Br 0.23180(4) 0.37032(4) 0.22197(3) 0.0469(3) 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'
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'
Cl Cl 0.1484 0.1585 '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
N6 C1 C5 121.8(8) . . ?
N6 C1 N7 112.7(7) . . ?
C5 C1 N7 125.5(9) . . ?
C21 C4 C18 124.3(8) . . ?
C21 C4 N9 119.3(8) . . ?
C18 C4 N9 116.1(8) . . ?
C1 C5 C6 117.8(9) . . ?
C45 C6 C5 121.0(9) . . ?
C8 C7 N7 106.8(8) . . ?
C7 C8 N9 106.7(8) . . ?
N5 C9 N4 102.1(8) . . ?
N5 C9 Cr1 146.0(7) . . ?
N4 C9 Cr1 111.7(6) . . ?
C38 C10 C24 121.6(10) . . ?
N9 C11 N7 102.1(7) . . ?
N9 C11 Cr2 146.0(7) . . ?
N7 C11 Cr2 111.9(6) . . ?
C42 C12 C35 111.6(9) . . ?
C42 C12 C61 112.1(9) . . ?
C35 C12 C61 110.6(10) . . ?
C44 C13 C41 116.2(10) . . ?
C44 C13 C40 122.9(10) . . ?
C41 C13 C40 120.9(11) . . ?
C17 C14 N4 106.4(9) . . ?
N3 C15 C22 124.0(9) . . ?
N3 C15 N4 111.9(8) . . ?
C22 C15 N4 124.1(9) . . ?
C37 C16 N10 108.7(9) . . ?
C14 C17 N5 107.0(9) . . ?
C36 C18 C4 116.1(9) . . ?
C36 C18 C63 121.0(9) . . ?
C4 C18 C63 122.7(8) . . ?
C22 C19 C34 122.1(9) . . ?
C33 C20 C29 117.2(9) . . ?
C33 C20 C56 122.4(9) . . ?
C29 C20 C56 120.4(9) . . ?
C67 C21 C4 115.9(8) . . ?
C67 C21 C48 121.2(9) . . ?
C4 C21 C48 122.9(8) . . ?
C15 C22 C19 115.7(9) . . ?
C31 C23 C59 112.0(11) . . ?
C31 C23 C70 110.6(11) . . ?
C59 C23 C70 109.9(12) . . ?
C27 C24 C10 121.9(10) . . ?
N3 C25 C34 122.9(9) . . ?
N3 C25 N2 110.3(8) . . ?
C34 C25 N2 126.8(9) . . ?
N1 C26 N2 103.4(8) . . ?
N1 C26 Cr1 143.6(7) . . ?
N2 C26 Cr1 113.0(7) . . ?
C24 C27 C42 119.8(10) . . ?
C30 C28 N1 107.5(9) . . ?
C62 C29 C20 120.7(11) . . ?
C28 C30 N2 106.5(9) . . ?
C58 C31 C33 116.4(10) . . ?
C58 C31 C23 121.3(10) . . ?
C33 C31 C23 122.3(9) . . ?
N6 C32 C45 123.5(8) . . ?
N6 C32 N8 111.3(8) . . ?
C45 C32 N8 125.2(8) . . ?
C20 C33 C31 123.5(9) . . ?
C20 C33 N10 118.7(9) . . ?
C31 C33 N10 117.7(9) . . ?
C25 C34 C19 116.9(10) . . ?
C18 C36 C43 121.0(9) . . ?
C16 C37 N8 105.0(9) . . ?
C10 C38 C51 116.5(10) . . ?
C10 C38 C52 121.8(10) . . ?
C51 C38 C52 121.6(9) . . ?
C13 C40 C55 111.5(9) . . ?
C13 C40 C57 114.2(10) . . ?
C55 C40 C57 110.5(10) . . ?
C54 C41 C13 119.6(11) . . ?
C51 C42 C27 116.5(9) . . ?
C51 C42 C12 123.6(9) . . ?
C27 C42 C12 119.9(10) . . ?
C67 C43 C36 119.1(9) . . ?
C47 C44 C13 125.6(10) . . ?
C47 C44 N1 118.5(10) . . ?
C13 C44 N1 115.8(10) . . ?
C32 C45 C6 116.6(9) . . ?
N10 C46 N8 102.7(8) . . ?
N10 C46 Cr2 145.8(7) . . ?
N8 C46 Cr2 111.2(6) . . ?
C44 C47 C53 116.3(10) . . ?
C44 C47 C66 123.9(10) . . ?
C53 C47 C66 119.8(10) . . ?
C39 C48 C21 111.1(9) . . ?
C39 C48 C49 111.1(9) . . ?
C21 C48 C49 111.3(9) . . ?
C42 C51 C38 123.7(9) . . ?
C42 C51 N5 117.8(8) . . ?
C38 C51 N5 118.3(9) . . ?
C38 C52 C64 112.5(9) . . ?
C38 C52 C65 112.3(9) . . ?
C64 C52 C65 107.2(10) . . ?
C54 C53 C47 120.1(11) . . ?
C53 C54 C41 122.1(11) . . ?
C50 C56 C60 112.5(10) . . ?
C50 C56 C20 111.9(10) . . ?
C60 C56 C20 110.2(9) . . ?
C62 C58 C31 121.1(11) . . ?
C29 C62 C58 120.6(11) . . ?
C18 C63 C3 109.5(9) . . ?
C18 C63 C2 112.9(9) . . ?
C3 C63 C2 110.4(8) . . ?
C68 C66 C47 115.6(10) . . ?
C68 C66 C69 109.6(11) . . ?
C47 C66 C69 110.0(9) . . ?
C21 C67 C43 123.5(9) . . ?
C73 C71 C72 104.5(14) . . ?
O2 C72 C71 106.7(12) . . ?
C74 C73 C71 107.1(16) . . ?
O2 C74 C73 110.1(15) . . ?
O1 C75 C76 107.5(13) . . ?
C77 C76 C75 106.1(15) . . ?
C78 C77 C76 105.6(15) . . ?
C77 C78 O1 110.4(15) . . ?
C82 C79 O3 113(2) . . ?
C81 C80 O3 115(3) . . ?
C80 C81 C82 110(3) . . ?
C79 C82 C81 95(2) . . ?
C26 N1 C28 111.1(8) . . ?
C26 N1 C44 125.1(8) . . ?
C28 N1 C44 123.8(8) . . ?
C26 N2 C30 111.5(8) . . ?
C26 N2 C25 119.2(8) . . ?
C30 N2 C25 129.0(8) . . ?
C15 N3 C25 118.4(8) . . ?
C15 N3 Cr1 119.9(6) . . ?
C25 N3 Cr1 121.2(6) . . ?
C14 N4 C9 111.6(8) . . ?
C14 N4 C15 129.6(8) . . ?
C9 N4 C15 118.7(8) . . ?
C9 N5 C17 112.9(8) . . ?
C9 N5 C51 124.4(8) . . ?
C17 N5 C51 122.6(8) . . ?
C1 N6 C32 119.2(8) . . ?
C1 N6 Cr2 119.5(6) . . ?
C32 N6 Cr2 121.1(6) . . ?
C11 N7 C7 112.2(7) . . ?
C11 N7 C1 119.1(7) . . ?
C7 N7 C1 128.6(8) . . ?
C46 N8 C37 111.9(8) . . ?
C46 N8 C32 119.4(8) . . ?
C37 N8 C32 128.4(8) . . ?
C11 N9 C8 112.2(7) . . ?
C11 N9 C4 126.6(7) . . ?
C8 N9 C4 121.1(7) . . ?
C46 N10 C16 111.7(8) . . ?
C46 N10 C33 122.4(8) . . ?
C16 N10 C33 125.9(8) . . ?
C75 O1 C78 108.0(12) . . ?
C74 O2 C72 105.2(12) . . ?
C80 O3 C79 99(2) . . ?
N3 Cr1 C26 74.9(4) . . ?
N3 Cr1 C9 76.3(4) . . ?
C26 Cr1 C9 147.9(4) . . ?
N3 Cr1 Br1 165.1(2) . . ?
C26 Cr1 Br1 103.1(3) . . ?
C9 Cr1 Br1 101.0(3) . . ?
N3 Cr1 Br2 88.0(2) . . ?
C26 Cr1 Br2 99.3(3) . . ?
C9 Cr1 Br2 93.7(2) . . ?
Br1 Cr1 Br2 106.82(7) . . ?
N6 Cr2 C11 76.2(3) . . ?
N6 Cr2 C46 75.6(3) . . ?
C11 Cr2 C46 149.2(3) . . ?
N6 Cr2 Br4 166.1(2) . . ?
C11 Cr2 Br4 101.9(3) . . ?
C46 Cr2 Br4 102.4(2) . . ?
N6 Cr2 Br3 92.7(2) . . ?
C11 Cr2 Br3 94.6(2) . . ?
C46 Cr2 Br3 98.9(2) . . ?
Br4 Cr2 Br3 101.26(6) . . ?
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
C2 C63 1.559(14) . ?
C3 C63 1.526(15) . ?
C1 N6 1.339(11) . ?
C1 C5 1.384(12) . ?
C1 N7 1.396(11) . ?
C4 C21 1.384(12) . ?
C4 C18 1.393(12) . ?
C4 N9 1.466(11) . ?
C5 C6 1.392(12) . ?
C6 C45 1.389(12) . ?
C7 C8 1.330(12) . ?
C7 N7 1.391(11) . ?
C8 N9 1.408(11) . ?
C9 N5 1.340(11) . ?
C9 N4 1.409(12) . ?
C9 Cr1 2.125(10) . ?
C10 C38 1.369(13) . ?
C10 C24 1.377(14) . ?
C11 N9 1.361(11) . ?
C11 N7 1.386(11) . ?
C11 Cr2 2.129(9) . ?
C12 C42 1.512(14) . ?
C12 C35 1.520(15) . ?
C12 C61 1.534(15) . ?
C13 C44 1.392(14) . ?
C13 C41 1.400(15) . ?
C13 C40 1.475(15) . ?
C14 C17 1.343(13) . ?
C14 N4 1.380(11) . ?
C15 N3 1.336(11) . ?
C15 C22 1.377(12) . ?
C15 N4 1.417(11) . ?
C16 C37 1.334(13) . ?
C16 N10 1.382(12) . ?
C17 N5 1.392(11) . ?
C18 C36 1.387(13) . ?
C18 C63 1.499(13) . ?
C19 C22 1.382(13) . ?
C19 C34 1.394(13) . ?
C20 C33 1.371(13) . ?
C20 C29 1.394(15) . ?
C20 C56 1.532(13) . ?
C21 C67 1.359(13) . ?
C21 C48 1.516(13) . ?
C23 C31 1.509(15) . ?
C23 C59 1.515(16) . ?
C23 C70 1.525(19) . ?
C24 C27 1.368(14) . ?
C25 N3 1.343(11) . ?
C25 C34 1.363(13) . ?
C25 N2 1.407(12) . ?
C26 N1 1.367(12) . ?
C26 N2 1.387(12) . ?
C26 Cr1 2.122(10) . ?
C27 C42 1.415(13) . ?
C28 C30 1.339(13) . ?
C28 N1 1.410(12) . ?
C29 C62 1.370(16) . ?
C30 N2 1.401(12) . ?
C31 C58 1.384(15) . ?
C31 C33 1.404(13) . ?
C32 N6 1.342(11) . ?
C32 C45 1.375(12) . ?
C32 N8 1.415(11) . ?
C33 N10 1.455(12) . ?
C36 C43 1.389(14) . ?
C37 N8 1.394(12) . ?
C38 C51 1.409(13) . ?
C38 C52 1.492(14) . ?
C39 C48 1.482(14) . ?
C40 C55 1.477(15) . ?
C40 C57 1.507(15) . ?
C41 C54 1.387(16) . ?
C42 C51 1.399(13) . ?
C43 C67 1.360(13) . ?
C44 C47 1.378(14) . ?
C44 N1 1.440(12) . ?
C46 N10 1.348(11) . ?
C46 N8 1.391(11) . ?
C46 Cr2 2.156(10) . ?
C47 C53 1.397(14) . ?
C47 C66 1.518(14) . ?
C48 C49 1.537(15) . ?
C50 C56 1.495(15) . ?
C51 N5 1.452(11) . ?
C52 C64 1.509(15) . ?
C52 C65 1.557(15) . ?
C53 C54 1.378(15) . ?
C56 C60 1.516(15) . ?
C58 C62 1.375(17) . ?
C66 C68 1.508(15) . ?
C66 C69 1.516(16) . ?
C71 C73 1.41(2) . ?
C71 C72 1.472(19) . ?
C72 O2 1.430(15) . ?
C73 C74 1.42(2) . ?
C74 O2 1.410(16) . ?
C75 O1 1.389(16) . ?
C75 C76 1.48(2) . ?
C76 C77 1.46(2) . ?
C77 C78 1.41(2) . ?
C78 O1 1.434(16) . ?
C79 C82 1.45(3) . ?
C79 O3 1.53(3) . ?
C80 C81 1.29(3) . ?
C80 O3 1.37(3) . ?
C81 C82 1.63(3) . ?
N3 Cr1 2.070(7) . ?
N6 Cr2 2.059(7) . ?
Cr1 Br1 2.4516(18) . ?
Cr1 Br2 2.657(2) . ?
Cr2 Br4 2.4421(17) . ?
Cr2 Br3 2.6312(17) . ?
