#------------------------------------------------------------------------------
#$Date: 2017-05-23 05:00:31 +0300 (Tue, 23 May 2017) $
#$Revision: 196893 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/30/7043065.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_7043065
loop_
_publ_author_name
'Ghadwal, Rajendra S.'
'Rottschaefer, Dennis'
'Andrada, Diego Marcelo'
'Frenking, G.'
'Schürmann, Christian J.'
'Stammler, Georg'
_publ_section_title
;
 Normal-to-Abnormal Rearrangement of an N-Heterocyclic Carbene with a
 Silylene Transition Metal Complex
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01199G
_journal_year                    2017
_chemical_formula_moiety         'C58 H72 Cl4 Cr N4 O4 Si2, 2(C H2 Cl2)'
_chemical_formula_sum            'C45 H57 Cl6 Cr0.75 N3 O3 Si1.5'
_chemical_formula_weight         981.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-03 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.65(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.434(2)
_cell_length_b                   48.155(4)
_cell_length_c                   16.728(2)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.8235
_cell_measurement_theta_min      2.2225
_cell_volume                     9645(3)
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.30C'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'SHELXT (G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            142790
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.062
_diffrn_reflns_theta_max         25.062
_diffrn_reflns_theta_min         1.333
_diffrn_source                   'BRUKER Rotating Anode'
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.4286
_exptl_absorpt_correction_T_min  0.4066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         16579
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0339P)²+13.6765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12672
_reflns_number_total             16579
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01199g2.cif
_cod_data_source_block           Compound_4Cr
_cod_original_cell_volume        9645(2)
_cod_original_formula_sum        'C45 H57 Cl6 Cr0.75 N3 O3 Si1.50'
_cod_database_code               7043065
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.04481(3) 0.33082(2) 0.07576(3) 0.01376(10) Uani 1 1 d . . . . .
Cr2 Cr 0.5000 0.5000 0.5000 0.01630(15) Uani 1 2 d S . P . .
Cl1 Cl 0.34367(6) 0.30815(2) 0.17884(4) 0.02205(16) Uani 1 1 d . . . . .
Cl2 Cl 0.17577(6) 0.30921(2) 0.29405(4) 0.02032(16) Uani 1 1 d . . . . .
Cl3 Cl -0.09484(6) 0.35850(2) -0.13982(4) 0.01998(16) Uani 1 1 d . . . . .
Cl4 Cl -0.25375(6) 0.34911(2) -0.02092(4) 0.02248(16) Uani 1 1 d . . . . .
Cl5 Cl 0.74189(8) 0.52301(2) 0.67083(6) 0.0545(3) Uani 1 1 d . . . . .
Cl6 Cl 0.52529(10) 0.51042(2) 0.72841(5) 0.0524(3) Uani 1 1 d . . . . .
Cl7 Cl 0.86924(8) 0.31787(2) 0.44879(5) 0.0462(2) Uani 1 1 d . . . . .
Cl8 Cl 0.95335(7) 0.26913(2) 0.37957(6) 0.0394(2) Uani 1 1 d . . . . .
Cl9 Cl 0.27200(7) 0.36808(2) 0.76682(6) 0.0397(2) Uani 1 1 d . . . . .
Cl10 Cl 0.06492(8) 0.39876(3) 0.72242(9) 0.0771(4) Uani 1 1 d . . . . .
Si1 Si 0.20033(6) 0.33051(2) 0.18884(4) 0.01413(16) Uani 1 1 d . . . . .
Si2 Si -0.10655(6) 0.33199(2) -0.04028(4) 0.01372(16) Uani 1 1 d . . . . .
Si3 Si 0.60186(7) 0.49667(2) 0.63688(5) 0.02367(19) Uani 1 1 d . . . . .
O1 O -0.01244(18) 0.39083(5) 0.09857(15) 0.0349(6) Uani 1 1 d . . . . .
O2 O 0.19514(17) 0.33778(4) -0.03933(12) 0.0233(5) Uani 1 1 d . . . . .
O3 O 0.05486(19) 0.26819(5) 0.08984(13) 0.0328(5) Uani 1 1 d . . . . .
O4 O -0.11012(18) 0.32463(5) 0.18536(13) 0.0336(5) Uani 1 1 d . . . . .
O5 O 0.7160(2) 0.50753(5) 0.4532(2) 0.0597(8) Uani 1 1 d . . . . .
O6 O 0.49669(18) 0.43884(5) 0.45828(13) 0.0298(5) Uani 1 1 d . . . . .
N1 N 0.33580(18) 0.38295(5) 0.21242(13) 0.0154(5) Uani 1 1 d . . . . .
N2 N 0.27200(18) 0.37603(5) 0.31822(13) 0.0155(5) Uani 1 1 d . . . . .
N3 N -0.25566(17) 0.28223(4) -0.09914(13) 0.0127(5) Uani 1 1 d . . . . .
N4 N -0.11942(17) 0.28339(4) -0.15619(13) 0.0132(5) Uani 1 1 d . . . . .
N5 N 0.7650(2) 0.44982(5) 0.68819(15) 0.0247(6) Uani 1 1 d . . . . .
N6 N 0.6202(2) 0.44302(5) 0.73335(15) 0.0223(6) Uani 1 1 d . . . . .
C1 C 0.2785(2) 0.36400(6) 0.24577(16) 0.0145(6) Uani 1 1 d . . . . .
C2 C 0.3624(2) 0.40599(6) 0.26260(17) 0.0203(6) Uani 1 1 d . . . . .
H2 H 0.4018 0.4219 0.2524 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3228(2) 0.40181(6) 0.32798(17) 0.0197(6) Uani 1 1 d . . . . .
H3 H 0.3285 0.4142 0.3730 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3792(2) 0.38028(6) 0.13974(17) 0.0181(6) Uani 1 1 d . . . . .
C5 C 0.3231(2) 0.39434(6) 0.06749(17) 0.0197(6) Uani 1 1 d . . . . .
C6 C 0.3720(3) 0.39301(6) 0.00175(18) 0.0232(7) Uani 1 1 d . . . . .
H6 H 0.3361 0.4020 -0.0490 0.028 Uiso 1 1 calc R U . . .
C7 C 0.4706(3) 0.37911(6) 0.00810(18) 0.0272(7) Uani 1 1 d . . . . .
H7 H 0.5006 0.3780 -0.0384 0.033 Uiso 1 1 calc R U . . .
C8 C 0.5261(3) 0.36665(6) 0.08246(19) 0.0263(7) Uani 1 1 d . . . . .
H8 H 0.5950 0.3574 0.0867 0.032 Uiso 1 1 calc R U . . .
C9 C 0.4832(2) 0.36738(6) 0.15103(18) 0.0200(6) Uani 1 1 d . . . . .
C10 C 0.2207(2) 0.41206(6) 0.06188(18) 0.0236(7) Uani 1 1 d . . . . .
H10 H 0.1875 0.4063 0.1076 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1314(3) 0.40912(7) -0.01985(19) 0.0338(8) Uani 1 1 d . . . . .
H11A H 0.0646 0.4194 -0.0171 0.051 Uiso 1 1 calc R U . . .
H11B H 0.1125 0.3895 -0.0303 0.051 Uiso 1 1 calc R U . . .
H11C H 0.1594 0.4166 -0.0649 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2530(3) 0.44278(6) 0.0743(2) 0.0341(8) Uani 1 1 d . . . . .
H12A H 0.3094 0.4452 0.1275 0.051 Uiso 1 1 calc R U . . .
H12B H 0.1868 0.4538 0.0742 0.051 Uiso 1 1 calc R U . . .
H12C H 0.2836 0.4490 0.0291 0.051 Uiso 1 1 calc R U . . .
C13 C 0.5521(2) 0.35728(6) 0.23551(18) 0.0245(7) Uani 1 1 d . . . . .
H13 H 0.4994 0.3522 0.2690 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6233(3) 0.33195(7) 0.2311(2) 0.0324(8) Uani 1 1 d . . . . .
H14A H 0.6607 0.3257 0.2874 0.049 Uiso 1 1 calc R U . . .
H14B H 0.6794 0.3368 0.2021 0.049 Uiso 1 1 calc R U . . .
H14C H 0.5756 0.3170 0.2009 0.049 Uiso 1 1 calc R U . . .
C15 C 0.6272(3) 0.38067(7) 0.2808(2) 0.0362(8) Uani 1 1 d . . . . .
H15A H 0.6730 0.3739 0.3344 0.054 Uiso 1 1 calc R U . . .
H15B H 0.5810 0.3962 0.2899 0.054 Uiso 1 1 calc R U . . .
H15C H 0.6759 0.3870 0.2471 0.054 Uiso 1 1 calc R U . . .
C16 C 0.2309(2) 0.36550(6) 0.38594(16) 0.0171(6) Uani 1 1 d . . . . .
C17 C 0.3020(2) 0.34832(6) 0.44495(17) 0.0190(6) Uani 1 1 d . . . . .
C18 C 0.2670(3) 0.34184(6) 0.51485(17) 0.0231(7) Uani 1 1 d . . . . .
H18 H 0.3129 0.3304 0.5567 0.028 Uiso 1 1 calc R U . . .
C19 C 0.1672(3) 0.35158(6) 0.52500(18) 0.0244(7) Uani 1 1 d . . . . .
H19 H 0.1457 0.3470 0.5737 0.029 Uiso 1 1 calc R U . . .
C20 C 0.0991(3) 0.36785(6) 0.46521(19) 0.0255(7) Uani 1 1 d . . . . .
H20 H 0.0299 0.3741 0.4726 0.031 Uiso 1 1 calc R U . . .
C21 C 0.1292(2) 0.37544(6) 0.39351(17) 0.0203(6) Uani 1 1 d . . . . .
C22 C 0.4108(2) 0.33674(6) 0.43254(18) 0.0248(7) Uani 1 1 d . . . . .
H22 H 0.4010 0.3353 0.3713 0.030 Uiso 1 1 calc R U . . .
C23 C 0.4358(3) 0.30764(7) 0.4685(2) 0.0332(8) Uani 1 1 d . . . . .
H23A H 0.4513 0.3085 0.5291 0.050 Uiso 1 1 calc R U . . .
H23B H 0.5011 0.3001 0.4536 0.050 Uiso 1 1 calc R U . . .
H23C H 0.3712 0.2956 0.4460 0.050 Uiso 1 1 calc R U . . .
C24 C 0.5108(3) 0.35584(8) 0.4676(2) 0.0408(9) Uani 1 1 d . . . . .
H24A H 0.5238 0.3574 0.5279 0.061 Uiso 1 1 calc R U . . .
H24B H 0.4952 0.3743 0.4423 0.061 Uiso 1 1 calc R U . . .
H24C H 0.5773 0.3481 0.4552 0.061 Uiso 1 1 calc R U . . .
C25 C 0.0543(2) 0.39426(7) 0.32936(19) 0.0277(7) Uani 1 1 d . . . . .
H25 H 0.0833 0.3945 0.2791 0.033 Uiso 1 1 calc R U . . .
C26 C 0.0569(3) 0.42421(7) 0.3625(2) 0.0396(9) Uani 1 1 d . . . . .
H26A H 0.1330 0.4316 0.3737 0.059 Uiso 1 1 calc R U . . .
H26B H 0.0332 0.4242 0.4138 0.059 Uiso 1 1 calc R U . . .
H26C H 0.0061 0.4359 0.3209 0.059 Uiso 1 1 calc R U . . .
C27 C -0.0656(3) 0.38366(7) 0.3034(2) 0.0342(8) Uani 1 1 d . . . . .
H27A H -0.0974 0.3845 0.3510 0.051 Uiso 1 1 calc R U . . .
H27B H -0.0665 0.3644 0.2844 0.051 Uiso 1 1 calc R U . . .
H27C H -0.1100 0.3952 0.2583 0.051 Uiso 1 1 calc R U . . .
C28 C -0.1685(2) 0.29842(6) -0.10594(15) 0.0135(6) Uani 1 1 d . . . . .
C29 C -0.2606(2) 0.25822(6) -0.14433(16) 0.0154(6) Uani 1 1 d . . . . .
H29 H -0.3145 0.2439 -0.1498 0.019 Uiso 1 1 calc R U . . .
C30 C -0.1756(2) 0.25871(6) -0.17916(16) 0.0165(6) Uani 1 1 d . . . . .
H30 H -0.1574 0.2447 -0.2133 0.020 Uiso 1 1 calc R U . . .
C31 C -0.3506(2) 0.28987(5) -0.06782(16) 0.0135(6) Uani 1 1 d . . . . .
C32 C -0.4389(2) 0.30368(6) -0.12279(16) 0.0169(6) Uani 1 1 d . . . . .
C33 C -0.5300(2) 0.31064(6) -0.09399(18) 0.0208(7) Uani 1 1 d . . . . .
H33 H -0.5908 0.3205 -0.1292 0.025 Uiso 1 1 calc R U . . .
C34 C -0.5336(2) 0.30345(6) -0.01498(18) 0.0214(7) Uani 1 1 d . . . . .
H34 H -0.5955 0.3089 0.0045 0.026 Uiso 1 1 calc R U . . .
C35 C -0.4479(2) 0.28833(6) 0.03587(17) 0.0199(6) Uani 1 1 d . . . . .
H35 H -0.4535 0.2827 0.0890 0.024 Uiso 1 1 calc R U . . .
C36 C -0.3535(2) 0.28115(6) 0.01128(16) 0.0159(6) Uani 1 1 d . . . . .
C37 C -0.4393(2) 0.31029(6) -0.21169(17) 0.0229(7) Uani 1 1 d . . . . .
H37 H -0.3687 0.3027 -0.2208 0.027 Uiso 1 1 calc R U . . .
C38 C -0.5362(3) 0.29573(9) -0.2720(2) 0.0503(11) Uani 1 1 d . . . . .
H38A H -0.6068 0.3029 -0.2651 0.075 Uiso 1 1 calc R U . . .
H38B H -0.5317 0.2757 -0.2609 0.075 Uiso 1 1 calc R U . . .
H38C H -0.5327 0.2991 -0.3290 0.075 Uiso 1 1 calc R U . . .
C39 C -0.4407(3) 0.34154(7) -0.2284(2) 0.0404(9) Uani 1 1 d . . . . .
H39A H -0.3728 0.3500 -0.1929 0.061 Uiso 1 1 calc R U . . .
H39B H -0.5063 0.3499 -0.2160 0.061 Uiso 1 1 calc R U . . .
H39C H -0.4439 0.3448 -0.2868 0.061 Uiso 1 1 calc R U . . .
C40 C -0.2605(2) 0.26364(6) 0.06650(17) 0.0217(7) Uani 1 1 d . . . . .
H40 H -0.1883 0.2689 0.0551 0.026 Uiso 1 1 calc R U . . .
C41 C -0.2494(3) 0.26799(7) 0.15879(18) 0.0288(7) Uani 1 1 d . . . . .
H41A H -0.1794 0.2597 0.1915 0.043 Uiso 1 1 calc R U . . .
H41B H -0.3125 0.2592 0.1735 0.043 Uiso 1 1 calc R U . . .
H41C H -0.2492 0.2879 0.1706 0.043 Uiso 1 1 calc R U . . .
C42 C -0.2814(3) 0.23275(6) 0.04729(19) 0.0328(8) Uani 1 1 d . . . . .
H42A H -0.3525 0.2273 0.0575 0.049 Uiso 1 1 calc R U . . .
H42B H -0.2207 0.2218 0.0831 0.049 Uiso 1 1 calc R U . . .
H42C H -0.2845 0.2293 -0.0110 0.049 Uiso 1 1 calc R U . . .
C43 C -0.0327(2) 0.29181(6) -0.19534(16) 0.0146(6) Uani 1 1 d . . . . .
C44 C 0.0744(2) 0.28068(6) -0.16589(16) 0.0168(6) Uani 1 1 d . . . . .
C45 C 0.1524(2) 0.28795(6) -0.20855(17) 0.0203(6) Uani 1 1 d . . . . .
H45 H 0.2271 0.2815 -0.1888 0.024 Uiso 1 1 calc R U . . .
C46 C 0.1232(2) 0.30422(6) -0.27870(18) 0.0232(7) Uani 1 1 d . . . . .
H46 H 0.1779 0.3090 -0.3065 0.028 Uiso 1 1 calc R U . . .
C47 C 0.0151(2) 0.31359(6) -0.30893(17) 0.0211(7) Uani 1 1 d . . . . .
H47 H -0.0042 0.3243 -0.3585 0.025 Uiso 1 1 calc R U . . .
C48 C -0.0661(2) 0.30770(6) -0.26827(16) 0.0173(6) Uani 1 1 d . . . . .
C49 C 0.1054(2) 0.25892(6) -0.09825(17) 0.0202(6) Uani 1 1 d . . . . .
H49 H 0.0445 0.2579 -0.0696 0.024 Uiso 1 1 calc R U . . .
C50 C 0.1137(3) 0.23053(6) -0.1391(2) 0.0275(7) Uani 1 1 d . . . . .
H50A H 0.1374 0.2164 -0.0958 0.041 Uiso 1 1 calc R U . . .
H50B H 0.1684 0.2317 -0.1716 0.041 Uiso 1 1 calc R U . . .
H50C H 0.0405 0.2255 -0.1757 0.041 Uiso 1 1 calc R U . . .
C51 C 0.2153(2) 0.26485(6) -0.03348(18) 0.0234(7) Uani 1 1 d . . . . .
H51A H 0.2272 0.2510 0.0109 0.035 Uiso 1 1 calc R U . . .
H51B H 0.2126 0.2834 -0.0101 0.035 Uiso 1 1 calc R U . . .
H51C H 0.2769 0.2640 -0.0596 0.035 Uiso 1 1 calc R U . . .
C52 C -0.1866(2) 0.31653(6) -0.30570(17) 0.0214(7) Uani 1 1 d . . . . .
H52 H -0.2232 0.3181 -0.2595 0.026 Uiso 1 1 calc R U . . .
C53 C -0.2494(3) 0.29426(7) -0.36615(18) 0.0304(8) Uani 1 1 d . . . . .
H53A H -0.2477 0.2766 -0.3365 0.046 Uiso 1 1 calc R U . . .
H53B H -0.2135 0.2918 -0.4111 0.046 Uiso 1 1 calc R U . . .
H53C H -0.3271 0.3001 -0.3894 0.046 Uiso 1 1 calc R U . . .
C54 C -0.1972(3) 0.34451(6) -0.34966(18) 0.0249(7) Uani 1 1 d . . . . .
H54A H -0.1485 0.3581 -0.3136 0.037 Uiso 1 1 calc R U . . .
H54B H -0.2748 0.3509 -0.3623 0.037 Uiso 1 1 calc R U . . .
H54C H -0.1751 0.3426 -0.4014 0.037 Uiso 1 1 calc R U . . .
C55 C 0.0140(2) 0.36864(7) 0.08663(18) 0.0229(7) Uani 1 1 d . . . . .
C56 C 0.1389(2) 0.33524(6) 0.00464(17) 0.0173(6) Uani 1 1 d . . . . .
C57 C 0.0544(2) 0.29195(7) 0.08144(17) 0.0199(7) Uani 1 1 d . . . . .
C58 C -0.0502(2) 0.32669(6) 0.14326(17) 0.0211(7) Uani 1 1 d . . . . .
C59 C 0.6677(2) 0.46199(6) 0.69230(17) 0.0211(7) Uani 1 1 d . . . . .
C60 C 0.7778(3) 0.42423(6) 0.7267(2) 0.0293(8) Uani 1 1 d . . . . .
H60 H 0.8392 0.4119 0.7324 0.035 Uiso 1 1 calc R U . . .
C61 C 0.6884(3) 0.41994(6) 0.75445(19) 0.0283(7) Uani 1 1 d . . . . .
H61 H 0.6740 0.4040 0.7834 0.034 Uiso 1 1 calc R U . . .
C62 C 0.8553(3) 0.46155(7) 0.6584(2) 0.0310(8) Uani 1 1 d . . . . .
C63 C 0.9356(3) 0.47752(7) 0.7157(2) 0.0397(9) Uani 1 1 d . . . . .
C64 C 1.0248(3) 0.48709(8) 0.6884(3) 0.0513(10) Uani 1 1 d . . . . .
H64 H 1.0810 0.4980 0.7246 0.062 Uiso 1 1 calc R U . . .
C65 C 1.0334(3) 0.48110(8) 0.6106(3) 0.0499(10) Uani 1 1 d . . . . .
H65 H 1.0950 0.4881 0.5934 0.060 Uiso 1 1 calc R U . . .
C66 C 0.9547(3) 0.46511(8) 0.5564(2) 0.0446(10) Uani 1 1 d . . . . .
H66 H 0.9632 0.4613 0.5027 0.054 Uiso 1 1 calc R U . . .
C67 C 0.8618(3) 0.45432(7) 0.5791(2) 0.0320(8) Uani 1 1 d . . . . .
C68 C 0.9283(3) 0.48384(8) 0.8035(2) 0.0473(10) Uani 1 1 d . . . . .
H68 H 0.8475 0.4834 0.8026 0.057 Uiso 1 1 calc R U . . .
C69 C 0.9873(4) 0.46152(10) 0.8629(3) 0.0723(14) Uani 1 1 d . . . . .
H69A H 0.9810 0.4656 0.9188 0.108 Uiso 1 1 calc R U . . .
H69B H 1.0663 0.4610 0.8635 0.108 Uiso 1 1 calc R U . . .
H69C H 0.9529 0.4435 0.8448 0.108 Uiso 1 1 calc R U . . .
C70 C 0.9749(4) 0.51226(9) 0.8373(3) 0.0618(12) Uani 1 1 d . . . . .
H70A H 0.9621 0.5152 0.8919 0.093 Uiso 1 1 calc R U . . .
H70B H 0.9371 0.5269 0.7991 0.093 Uiso 1 1 calc R U . . .
H70C H 1.0552 0.5129 0.8424 0.093 Uiso 1 1 calc R U . . .
C71 C 0.7792(3) 0.43536(7) 0.5222(2) 0.0346(8) Uani 1 1 d . . . . .
H71 H 0.7066 0.4369 0.5369 0.042 Uiso 1 1 calc R U . . .
C72 C 0.8182(4) 0.40511(8) 0.5353(2) 0.0584(12) Uani 1 1 d . . . . .
H72A H 0.8221 0.3995 0.5923 0.088 Uiso 1 1 calc R U . . .
H72B H 0.8922 0.4034 0.5257 0.088 Uiso 1 1 calc R U . . .
H72C H 0.7652 0.3932 0.4962 0.088 Uiso 1 1 calc R U . . .
C73 C 0.7571(4) 0.44159(8) 0.4297(2) 0.0482(10) Uani 1 1 d . . . . .
H73A H 0.8232 0.4367 0.4114 0.072 Uiso 1 1 calc R U . . .
H73B H 0.7411 0.4614 0.4199 0.072 Uiso 1 1 calc R U . . .
H73C H 0.6930 0.4307 0.3984 0.072 Uiso 1 1 calc R U . . .
C74 C 0.5246(3) 0.44631(6) 0.76759(18) 0.0238(7) Uani 1 1 d . . . . .
C75 C 0.4172(3) 0.44006(6) 0.71875(19) 0.0252(7) Uani 1 1 d . . . . .
C76 C 0.3305(3) 0.44338(7) 0.7562(2) 0.0328(8) Uani 1 1 d . . . . .
H76 H 0.2558 0.4399 0.7248 0.039 Uiso 1 1 calc R U . . .
C77 C 0.3511(3) 0.45167(7) 0.8382(2) 0.0395(9) Uani 1 1 d . . . . .
H77 H 0.2907 0.4541 0.8622 0.047 Uiso 1 1 calc R U . . .
C78 C 0.4583(3) 0.45648(7) 0.8850(2) 0.0377(9) Uani 1 1 d . . . . .
H78 H 0.4713 0.4616 0.9416 0.045 Uiso 1 1 calc R U . . .
C79 C 0.5487(3) 0.45397(6) 0.85094(19) 0.0296(7) Uani 1 1 d . . . . .
C80 C 0.3955(3) 0.42983(6) 0.63031(19) 0.0295(8) Uani 1 1 d . . . . .
H80 H 0.4335 0.4430 0.6004 0.035 Uiso 1 1 calc R U . . .
C81 C 0.2714(3) 0.42914(7) 0.5828(2) 0.0422(9) Uani 1 1 d . . . . .
H81A H 0.2366 0.4469 0.5900 0.063 Uiso 1 1 calc R U . . .
H81B H 0.2342 0.4141 0.6044 0.063 Uiso 1 1 calc R U . . .
H81C H 0.2640 0.4260 0.5237 0.063 Uiso 1 1 calc R U . . .
C82 C 0.4435(3) 0.40097(7) 0.6246(2) 0.0405(9) Uani 1 1 d . . . . .
H82A H 0.4122 0.3878 0.6570 0.061 Uiso 1 1 calc R U . . .
H82B H 0.5249 0.4015 0.6468 0.061 Uiso 1 1 calc R U . . .
H82C H 0.4243 0.3950 0.5665 0.061 Uiso 1 1 calc R U . . .
C83 C 0.6667(3) 0.45938(7) 0.9045(2) 0.0366(8) Uani 1 1 d . . . . .
H83 H 0.7159 0.4617 0.8665 0.044 Uiso 1 1 calc R U . . .
C84 C 0.7114(3) 0.43470(8) 0.9617(2) 0.0487(10) Uani 1 1 d . . . . .
H84A H 0.6647 0.4319 0.9998 0.073 Uiso 1 1 calc R U . . .
H84B H 0.7884 0.4385 0.9938 0.073 Uiso 1 1 calc R U . . .
H84C H 0.7097 0.4179 0.9283 0.073 Uiso 1 1 calc R U . . .
C85 C 0.6735(4) 0.48615(8) 0.9548(2) 0.0542(11) Uani 1 1 d . . . . .
H85A H 0.7520 0.4908 0.9801 0.081 Uiso 1 1 calc R U . . .
H85B H 0.6354 0.4835 0.9984 0.081 Uiso 1 1 calc R U . . .
H85C H 0.6376 0.5013 0.9180 0.081 Uiso 1 1 calc R U . . .
C86 C 0.6335(3) 0.50463(6) 0.4707(2) 0.0303(8) Uani 1 1 d . . . . .
C87 C 0.4994(2) 0.46220(7) 0.47477(17) 0.0210(7) Uani 1 1 d . . . . .
C88 C 0.6648(4) 0.46227(11) 0.1971(3) 0.0605(13) Uani 0.9119(19) 1 d D U P A 1
H88A H 0.6612 0.4819 0.1794 0.073 Uiso 0.9119(19) 1 calc R U P A 1
H88B H 0.6587 0.4617 0.2549 0.073 Uiso 0.9119(19) 1 calc R U P A 1
Cl11 Cl 0.78990(10) 0.44859(3) 0.19404(10) 0.0811(5) Uani 0.9119(19) 1 d D U P
A 1
Cl12 Cl 0.55093(8) 0.44392(2) 0.13190(6) 0.0417(3) Uani 0.9119(19) 1 d D U P A
1
C88' C 0.645(4) 0.4519(11) 0.188(3) 0.082(4) Uani 0.0881(19) 1 d D U P A 2
H88C H 0.5713 0.4531 0.2008 0.099 Uiso 0.0881(19) 1 calc R U P A 2
H88D H 0.6464 0.4364 0.1496 0.099 Uiso 0.0881(19) 1 calc R U P A 2
Cl21 Cl 0.7571(12) 0.4530(3) 0.2737(10) 0.086(3) Uani 0.0881(19) 1 d D U P A 2
Cl22 Cl 0.6953(15) 0.4844(4) 0.1601(12) 0.105(4) Uani 0.0881(19) 1 d D U P A 2
C89 C 0.9384(3) 0.30530(7) 0.3777(2) 0.0444(10) Uani 1 1 d . . . . .
H89A H 0.8964 0.3111 0.3211 0.053 Uiso 1 1 calc R U . . .
H89B H 1.0134 0.3139 0.3899 0.053 Uiso 1 1 calc R U . . .
C90 C 0.1441(3) 0.37420(7) 0.7891(2) 0.0330(8) Uani 1 1 d . . . . .
H90A H 0.1017 0.3566 0.7840 0.040 Uiso 1 1 calc R U . . .
H90B H 0.1583 0.3808 0.8471 0.040 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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'
Si Si 0.0817 0.0704 '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
C58 Cr1 C57 84.51(12) . .
C58 Cr1 C55 82.23(13) . .
C57 Cr1 C55 166.73(12) . .
C58 Cr1 C56 178.63(12) . .
C57 Cr1 C56 95.87(12) . .
C55 Cr1 C56 97.40(12) . .
C58 Cr1 Si2 90.33(9) . .
C57 Cr1 Si2 95.34(9) . .
C55 Cr1 Si2 85.21(9) . .
C56 Cr1 Si2 88.33(8) . .
C58 Cr1 Si1 91.77(9) . .
C57 Cr1 Si1 85.66(9) . .
C55 Cr1 Si1 94.28(9) . .
C56 Cr1 Si1 89.57(8) . .
Si2 Cr1 Si1 177.76(3) . .
C86 Cr2 C86 180.00(18) 3_666 .
C86 Cr2 C87 90.38(13) 3_666 3_666
C86 Cr2 C87 89.62(13) . 3_666
C86 Cr2 C87 89.62(13) 3_666 .
C86 Cr2 C87 90.38(13) . .
C87 Cr2 C87 180.00(17) 3_666 .
C86 Cr2 Si3 88.85(11) 3_666 3_666
C86 Cr2 Si3 91.15(11) . 3_666
C87 Cr2 Si3 97.13(9) 3_666 3_666
C87 Cr2 Si3 82.87(9) . 3_666
C86 Cr2 Si3 91.15(11) 3_666 .
C86 Cr2 Si3 88.85(11) . .
C87 Cr2 Si3 82.86(9) 3_666 .
C87 Cr2 Si3 97.13(9) . .
Si3 Cr2 Si3 180.0 3_666 .
C1 Si1 Cl1 97.87(8) . .
C1 Si1 Cl2 98.94(8) . .
Cl1 Si1 Cl2 97.54(5) . .
C1 Si1 Cr1 125.41(8) . .
Cl1 Si1 Cr1 118.20(4) . .
Cl2 Si1 Cr1 113.87(4) . .
C28 Si2 Cl4 100.35(8) . .
C28 Si2 Cl3 98.81(8) . .
Cl4 Si2 Cl3 97.50(5) . .
C28 Si2 Cr1 123.38(8) . .
Cl4 Si2 Cr1 115.09(4) . .
Cl3 Si2 Cr1 117.28(4) . .
C59 Si3 Cl5 100.07(10) . .
C59 Si3 Cl6 97.78(9) . .
Cl5 Si3 Cl6 96.72(6) . .
C59 Si3 Cr2 124.88(9) . .
Cl5 Si3 Cr2 114.78(5) . .
Cl6 Si3 Cr2 117.61(5) . .
C1 N1 C2 110.8(2) . .
C1 N1 C4 129.1(2) . .
C2 N1 C4 119.7(2) . .
C1 N2 C3 110.6(2) . .
C1 N2 C16 131.4(2) . .
C3 N2 C16 117.8(2) . .
C28 N3 C29 110.7(2) . .
C28 N3 C31 128.5(2) . .
C29 N3 C31 119.2(2) . .
C28 N4 C30 110.5(2) . .
C28 N4 C43 129.2(2) . .
C30 N4 C43 119.6(2) . .
C59 N5 C60 110.7(2) . .
C59 N5 C62 128.8(2) . .
C60 N5 C62 120.1(3) . .
C59 N6 C61 110.2(2) . .
C59 N6 C74 129.2(2) . .
C61 N6 C74 119.6(2) . .
N2 C1 N1 104.0(2) . .
N2 C1 Si1 129.1(2) . .
N1 C1 Si1 125.99(19) . .
C3 C2 N1 107.3(2) . .
C3 C2 H2 126.3 . .
N1 C2 H2 126.3 . .
C2 C3 N2 107.3(2) . .
C2 C3 H3 126.4 . .
N2 C3 H3 126.4 . .
C5 C4 C9 124.0(3) . .
C5 C4 N1 117.8(2) . .
C9 C4 N1 117.5(2) . .
C6 C5 C4 116.0(3) . .
C6 C5 C10 121.0(3) . .
C4 C5 C10 122.8(3) . .
C7 C6 C5 122.1(3) . .
C7 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
C6 C7 C8 119.9(3) . .
C6 C7 H7 120.1 . .
C8 C7 H7 120.1 . .
C7 C8 C9 121.4(3) . .
C7 C8 H8 119.3 . .
C9 C8 H8 119.3 . .
C8 C9 C4 116.5(3) . .
C8 C9 C13 120.9(3) . .
C4 C9 C13 122.4(2) . .
C5 C10 C11 113.7(3) . .
C5 C10 C12 110.5(2) . .
C11 C10 C12 108.3(3) . .
C5 C10 H10 108.1 . .
C11 C10 H10 108.1 . .
C12 C10 H10 108.1 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C9 113.6(3) . .
C14 C13 C15 109.2(3) . .
C9 C13 C15 109.9(3) . .
C14 C13 H13 108.0 . .
C9 C13 H13 108.0 . .
C15 C13 H13 108.0 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 C16 C17 123.8(3) . .
C21 C16 N2 118.1(2) . .
C17 C16 N2 117.7(2) . .
C18 C17 C16 116.3(3) . .
C18 C17 C22 121.5(3) . .
C16 C17 C22 122.2(2) . .
C19 C18 C17 121.6(3) . .
C19 C18 H18 119.2 . .
C17 C18 H18 119.2 . .
C20 C19 C18 120.3(3) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C19 C20 C21 121.3(3) . .
C19 C20 H20 119.3 . .
C21 C20 H20 119.3 . .
C16 C21 C20 116.7(3) . .
C16 C21 C25 122.8(3) . .
C20 C21 C25 120.5(3) . .
C23 C22 C17 112.1(3) . .
C23 C22 C24 110.1(3) . .
C17 C22 C24 112.7(3) . .
C23 C22 H22 107.2 . .
C17 C22 H22 107.2 . .
C24 C22 H22 107.2 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C25 C27 111.6(3) . .
C21 C25 C26 110.8(3) . .
C27 C25 C26 109.8(3) . .
C21 C25 H25 108.2 . .
C27 C25 H25 108.2 . .
C26 C25 H25 108.2 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N3 C28 N4 104.2(2) . .
N3 C28 Si2 128.03(19) . .
N4 C28 Si2 126.70(19) . .
C30 C29 N3 107.6(2) . .
C30 C29 H29 126.2 . .
N3 C29 H29 126.2 . .
C29 C30 N4 107.1(2) . .
C29 C30 H30 126.4 . .
N4 C30 H30 126.4 . .
C32 C31 C36 123.4(2) . .
C32 C31 N3 116.8(2) . .
C36 C31 N3 119.5(2) . .
C33 C32 C31 117.2(2) . .
C33 C32 C37 120.2(3) . .
C31 C32 C37 122.6(2) . .
C34 C33 C32 120.9(3) . .
C34 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
C33 C34 C35 120.3(3) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C34 C35 C36 121.6(3) . .
C34 C35 H35 119.2 . .
C36 C35 H35 119.2 . .
C35 C36 C31 116.4(3) . .
C35 C36 C40 121.4(2) . .
C31 C36 C40 122.1(2) . .
C38 C37 C32 110.2(2) . .
C38 C37 C39 111.4(3) . .
C32 C37 C39 112.4(3) . .
C38 C37 H37 107.5 . .
C32 C37 H37 107.5 . .
C39 C37 H37 107.5 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C36 C40 C41 112.6(2) . .
C36 C40 C42 110.6(2) . .
C41 C40 C42 108.0(2) . .
C36 C40 H40 108.5 . .
C41 C40 H40 108.5 . .
C42 C40 H40 108.5 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 C48 123.1(2) . .
C44 C43 N4 119.0(2) . .
C48 C43 N4 117.4(2) . .
C45 C44 C43 116.9(3) . .
C45 C44 C49 119.0(2) . .
C43 C44 C49 123.7(2) . .
C46 C45 C44 121.3(3) . .
C46 C45 H45 119.3 . .
C44 C45 H45 119.3 . .
C45 C46 C47 120.4(3) . .
C45 C46 H46 119.8 . .
C47 C46 H46 119.8 . .
C46 C47 C48 121.2(3) . .
C46 C47 H47 119.4 . .
C48 C47 H47 119.4 . .
C47 C48 C43 116.9(3) . .
C47 C48 C52 120.4(2) . .
C43 C48 C52 122.5(2) . .
C44 C49 C51 113.6(2) . .
C44 C49 C50 108.5(2) . .
C51 C49 C50 109.0(2) . .
C44 C49 H49 108.6 . .
C51 C49 H49 108.6 . .
C50 C49 H49 108.6 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C48 C52 C54 113.2(2) . .
C48 C52 C53 110.2(2) . .
C54 C52 C53 109.7(2) . .
C48 C52 H52 107.9 . .
C54 C52 H52 107.9 . .
C53 C52 H52 107.9 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
O1 C55 Cr1 172.4(3) . .
O2 C56 Cr1 179.2(3) . .
O3 C57 Cr1 174.0(2) . .
O4 C58 Cr1 178.7(3) . .
N5 C59 N6 104.3(2) . .
N5 C59 Si3 126.9(2) . .
N6 C59 Si3 128.2(2) . .
C61 C60 N5 107.4(3) . .
C61 C60 H60 126.3 . .
N5 C60 H60 126.3 . .
C60 C61 N6 107.4(3) . .
C60 C61 H61 126.3 . .
N6 C61 H61 126.3 . .
C67 C62 C63 124.7(3) . .
C67 C62 N5 118.4(3) . .
C63 C62 N5 116.6(3) . .
C64 C63 C62 116.1(3) . .
C64 C63 C68 120.7(3) . .
C62 C63 C68 123.2(3) . .
C65 C64 C63 121.2(4) . .
C65 C64 H64 119.4 . .
C63 C64 H64 119.4 . .
C64 C65 C66 121.5(4) . .
C64 C65 H65 119.3 . .
C66 C65 H65 119.3 . .
C65 C66 C67 121.2(4) . .
C65 C66 H66 119.4 . .
C67 C66 H66 119.4 . .
C62 C67 C66 115.2(3) . .
C62 C67 C71 123.2(3) . .
C66 C67 C71 121.5(3) . .
C69 C68 C63 110.3(4) . .
C69 C68 C70 108.9(3) . .
C63 C68 C70 114.7(3) . .
C69 C68 H68 107.6 . .
C63 C68 H68 107.6 . .
C70 C68 H68 107.6 . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C68 C70 H70A 109.5 . .
C68 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C68 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C67 C71 C73 115.2(3) . .
C67 C71 C72 110.5(3) . .
C73 C71 C72 107.1(3) . .
C67 C71 H71 107.9 . .
C73 C71 H71 107.9 . .
C72 C71 H71 107.9 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C71 C73 H73A 109.5 . .
C71 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C71 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C79 C74 C75 123.7(3) . .
C79 C74 N6 116.3(3) . .
C75 C74 N6 119.9(3) . .
C76 C75 C74 116.5(3) . .
C76 C75 C80 121.4(3) . .
C74 C75 C80 122.1(3) . .
C77 C76 C75 121.3(3) . .
C77 C76 H76 119.4 . .
C75 C76 H76 119.4 . .
C78 C77 C76 120.4(3) . .
C78 C77 H77 119.8 . .
C76 C77 H77 119.8 . .
C77 C78 C79 121.3(3) . .
C77 C78 H78 119.4 . .
C79 C78 H78 119.4 . .
C74 C79 C78 116.8(3) . .
C74 C79 C83 123.2(3) . .
C78 C79 C83 120.0(3) . .
C75 C80 C82 112.8(3) . .
C75 C80 C81 113.7(3) . .
C82 C80 C81 107.7(3) . .
C75 C80 H80 107.4 . .
C82 C80 H80 107.4 . .
C81 C80 H80 107.4 . .
C80 C81 H81A 109.5 . .
C80 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C80 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C80 C82 H82A 109.5 . .
C80 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C80 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C79 C83 C85 111.7(3) . .
C79 C83 C84 111.4(3) . .
C85 C83 C84 110.7(3) . .
C79 C83 H83 107.6 . .
C85 C83 H83 107.6 . .
C84 C83 H83 107.6 . .
C83 C84 H84A 109.5 . .
C83 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C83 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C83 C85 H85A 109.5 . .
C83 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C83 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
O5 C86 Cr2 179.5(4) . .
O6 C87 Cr2 178.6(3) . .
Cl11 C88 Cl12 111.9(3) . .
Cl11 C88 H88A 109.2 . .
Cl12 C88 H88A 109.2 . .
Cl11 C88 H88B 109.2 . .
Cl12 C88 H88B 109.2 . .
H88A C88 H88B 107.9 . .
Cl21 C88' Cl22 85.6(13) . .
Cl21 C88' H88C 114.4 . .
Cl22 C88' H88C 114.4 . .
Cl21 C88' H88D 114.4 . .
Cl22 C88' H88D 114.4 . .
H88C C88' H88D 111.5 . .
C88' Cl21 Cl22 48.7(9) . .
C88' Cl22 Cl21 45.6(8) . .
Cl8 C89 Cl7 113.58(19) . .
Cl8 C89 H89A 108.8 . .
Cl7 C89 H89A 108.8 . .
Cl8 C89 H89B 108.8 . .
Cl7 C89 H89B 108.8 . .
H89A C89 H89B 107.7 . .
Cl10 C90 Cl9 111.58(18) . .
Cl10 C90 H90A 109.3 . .
Cl9 C90 H90A 109.3 . .
Cl10 C90 H90B 109.3 . .
Cl9 C90 H90B 109.3 . .
H90A C90 H90B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 C58 1.852(3) .
Cr1 C57 1.876(3) .
Cr1 C55 1.880(3) .
Cr1 C56 1.892(3) .
Cr1 Si2 2.3113(12) .
Cr1 Si1 2.3118(12) .
Cr2 C86 1.866(3) 3_666
Cr2 C86 1.866(3) .
Cr2 C87 1.868(3) 3_666
Cr2 C87 1.868(3) .
Cr2 Si3 2.3039(11) 3_666
Cr2 Si3 2.3039(11) .
Cl1 Si1 2.1272(10) .
Cl2 Si1 2.1291(10) .
Cl3 Si2 2.1341(10) .
Cl4 Si2 2.1105(10) .
Cl5 Si3 2.1048(13) .
Cl6 Si3 2.1157(13) .
Cl7 C89 1.753(3) .
Cl8 C89 1.751(4) .
Cl9 C90 1.753(3) .
Cl10 C90 1.738(3) .
Si1 C1 1.988(3) .
Si2 C28 1.989(3) .
Si3 C59 1.977(3) .
O1 C55 1.151(4) .
O2 C56 1.150(3) .
O3 C57 1.153(3) .
O4 C58 1.159(3) .
O5 C86 1.149(4) .
O6 C87 1.156(3) .
N1 C1 1.366(3) .
N1 C2 1.377(3) .
N1 C4 1.463(3) .
N2 C1 1.365(3) .
N2 C3 1.383(4) .
N2 C16 1.454(3) .
N3 C28 1.365(3) .
N3 C29 1.374(3) .
N3 C31 1.462(3) .
N4 C28 1.371(3) .
N4 C30 1.380(3) .
N4 C43 1.462(3) .
N5 C59 1.362(4) .
N5 C60 1.380(4) .
N5 C62 1.460(4) .
N6 C59 1.369(4) .
N6 C61 1.385(4) .
N6 C74 1.460(4) .
C2 C3 1.330(4) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 C5 1.397(4) .
C4 C9 1.401(4) .
C5 C6 1.394(4) .
C5 C10 1.514(4) .
C6 C7 1.375(4) .
C6 H6 0.9500 .
C7 C8 1.386(4) .
C7 H7 0.9500 .
C8 C9 1.390(4) .
C8 H8 0.9500 .
C9 C13 1.521(4) .
C10 C11 1.518(4) .
C10 C12 1.533(4) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.521(4) .
C13 C15 1.527(4) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C21 1.389(4) .
C16 C17 1.404(4) .
C17 C18 1.389(4) .
C17 C22 1.528(4) .
C18 C19 1.378(4) .
C18 H18 0.9500 .
C19 C20 1.370(4) .
C19 H19 0.9500 .
C20 C21 1.398(4) .
C20 H20 0.9500 .
C21 C25 1.517(4) .
C22 C23 1.524(4) .
C22 C24 1.531(4) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C27 1.524(4) .
C25 C26 1.542(5) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C29 C30 1.337(4) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.396(4) .
C31 C36 1.398(4) .
C32 C33 1.386(4) .
C32 C37 1.520(4) .
C33 C34 1.379(4) .
C33 H33 0.9500 .
C34 C35 1.379(4) .
C34 H34 0.9500 .
C35 C36 1.388(4) .
C35 H35 0.9500 .
C36 C40 1.525(4) .
C37 C38 1.519(4) .
C37 C39 1.530(4) .
C37 H37 1.0000 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.527(4) .
C40 C42 1.529(4) .
C40 H40 1.0000 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.397(4) .
C43 C48 1.405(4) .
C44 C45 1.394(4) .
C44 C49 1.514(4) .
C45 C46 1.376(4) .
C45 H45 0.9500 .
C46 C47 1.378(4) .
C46 H46 0.9500 .
C47 C48 1.391(4) .
C47 H47 0.9500 .
C48 C52 1.521(4) .
C49 C51 1.525(4) .
C49 C50 1.544(4) .
C49 H49 1.0000 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C54 1.523(4) .
C52 C53 1.535(4) .
C52 H52 1.0000 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C60 C61 1.332(4) .
C60 H60 0.9500 .
C61 H61 0.9500 .
C62 C67 1.395(5) .
C62 C63 1.411(5) .
C63 C64 1.386(5) .
C63 C68 1.527(5) .
C64 C65 1.366(6) .
C64 H64 0.9500 .
C65 C66 1.375(5) .
C65 H65 0.9500 .
C66 C67 1.409(5) .
C66 H66 0.9500 .
C67 C71 1.505(5) .
C68 C69 1.513(5) .
C68 C70 1.534(5) .
C68 H68 1.0000 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 C73 1.527(5) .
C71 C72 1.532(5) .
C71 H71 1.0000 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 C79 1.394(4) .
C74 C75 1.398(4) .
C75 C76 1.394(4) .
C75 C80 1.513(4) .
C76 C77 1.384(5) .
C76 H76 0.9500 .
C77 C78 1.371(5) .
C77 H77 0.9500 .
C78 C79 1.395(5) .
C78 H78 0.9500 .
C79 C83 1.521(5) .
C80 C82 1.526(5) .
C80 C81 1.534(5) .
C80 H80 1.0000 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 C85 1.529(5) .
C83 C84 1.534(5) .
C83 H83 1.0000 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C88 Cl11 1.703(6) .
C88 Cl12 1.772(4) .
C88 H88A 0.9900 .
C88 H88B 0.9900 .
C88' Cl21 1.71(2) .
C88' Cl22 1.80(2) .
C88' H88C 0.9900 .
C88' H88D 0.9900 .
Cl21 Cl22 2.39(2) .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
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
C3 N2 C1 N1 0.8(3)
C16 N2 C1 N1 -173.4(3)
C3 N2 C1 Si1 -168.7(2)
C16 N2 C1 Si1 17.1(4)
C2 N1 C1 N2 -0.7(3)
C4 N1 C1 N2 172.3(2)
C2 N1 C1 Si1 169.2(2)
C4 N1 C1 Si1 -17.8(4)
C1 N1 C2 C3 0.3(3)
C4 N1 C2 C3 -173.4(2)
N1 C2 C3 N2 0.2(3)
C1 N2 C3 C2 -0.7(3)
C16 N2 C3 C2 174.4(2)
C1 N1 C4 C5 106.0(3)
C2 N1 C4 C5 -81.6(3)
C1 N1 C4 C9 -83.5(3)
C2 N1 C4 C9 88.9(3)
C9 C4 C5 C6 5.4(4)
N1 C4 C5 C6 175.2(2)
C9 C4 C5 C10 -169.6(3)
N1 C4 C5 C10 0.2(4)
C4 C5 C6 C7 -1.1(4)
C10 C5 C6 C7 174.0(3)
C5 C6 C7 C8 -2.1(5)
C6 C7 C8 C9 1.3(5)
C7 C8 C9 C4 2.6(4)
C7 C8 C9 C13 -171.3(3)
C5 C4 C9 C8 -6.1(4)
N1 C4 C9 C8 -176.0(2)
C5 C4 C9 C13 167.6(3)
N1 C4 C9 C13 -2.2(4)
C6 C5 C10 C11 45.2(4)
C4 C5 C10 C11 -140.0(3)
C6 C5 C10 C12 -76.8(3)
C4 C5 C10 C12 98.0(3)
C8 C9 C13 C14 -37.5(4)
C4 C9 C13 C14 149.0(3)
C8 C9 C13 C15 85.2(3)
C4 C9 C13 C15 -88.3(3)
C1 N2 C16 C21 -106.6(3)
C3 N2 C16 C21 79.5(3)
C1 N2 C16 C17 80.4(4)
C3 N2 C16 C17 -93.5(3)
C21 C16 C17 C18 -1.4(4)
N2 C16 C17 C18 171.2(2)
C21 C16 C17 C22 177.2(3)
N2 C16 C17 C22 -10.3(4)
C16 C17 C18 C19 0.6(4)
C22 C17 C18 C19 -178.0(3)
C17 C18 C19 C20 0.7(5)
C18 C19 C20 C21 -1.2(5)
C17 C16 C21 C20 0.9(4)
N2 C16 C21 C20 -171.7(2)
C17 C16 C21 C25 179.3(3)
N2 C16 C21 C25 6.7(4)
C19 C20 C21 C16 0.5(4)
C19 C20 C21 C25 -178.0(3)
C18 C17 C22 C23 33.5(4)
C16 C17 C22 C23 -145.0(3)
C18 C17 C22 C24 -91.3(3)
C16 C17 C22 C24 90.2(3)
C16 C21 C25 C27 130.1(3)
C20 C21 C25 C27 -51.5(4)
C16 C21 C25 C26 -107.1(3)
C20 C21 C25 C26 71.2(4)
C29 N3 C28 N4 -0.6(3)
C31 N3 C28 N4 -166.0(2)
C29 N3 C28 Si2 -169.01(19)
C31 N3 C28 Si2 25.5(4)
C30 N4 C28 N3 0.0(3)
C43 N4 C28 N3 170.0(2)
C30 N4 C28 Si2 168.64(19)
C43 N4 C28 Si2 -21.4(4)
C28 N3 C29 C30 1.0(3)
C31 N3 C29 C30 167.9(2)
N3 C29 C30 N4 -0.9(3)
C28 N4 C30 C29 0.6(3)
C43 N4 C30 C29 -170.5(2)
C28 N3 C31 C32 81.2(3)
C29 N3 C31 C32 -83.2(3)
C28 N3 C31 C36 -104.2(3)
C29 N3 C31 C36 91.4(3)
C36 C31 C32 C33 4.7(4)
N3 C31 C32 C33 179.1(2)
C36 C31 C32 C37 -173.4(3)
N3 C31 C32 C37 1.0(4)
C31 C32 C33 C34 -1.7(4)
C37 C32 C33 C34 176.5(3)
C32 C33 C34 C35 -2.2(4)
C33 C34 C35 C36 3.4(4)
C34 C35 C36 C31 -0.5(4)
C34 C35 C36 C40 -178.0(3)
C32 C31 C36 C35 -3.6(4)
N3 C31 C36 C35 -177.8(2)
C32 C31 C36 C40 173.9(3)
N3 C31 C36 C40 -0.4(4)
C33 C32 C37 C38 -59.8(4)
C31 C32 C37 C38 118.2(3)
C33 C32 C37 C39 65.1(4)
C31 C32 C37 C39 -116.8(3)
C35 C36 C40 C41 -30.2(4)
C31 C36 C40 C41 152.4(3)
C35 C36 C40 C42 90.8(3)
C31 C36 C40 C42 -86.6(3)
C28 N4 C43 C44 108.9(3)
C30 N4 C43 C44 -81.9(3)
C28 N4 C43 C48 -79.8(3)
C30 N4 C43 C48 89.4(3)
C48 C43 C44 C45 5.3(4)
N4 C43 C44 C45 176.0(2)
C48 C43 C44 C49 -167.1(3)
N4 C43 C44 C49 3.7(4)
C43 C44 C45 C46 -3.1(4)
C49 C44 C45 C46 169.7(3)
C44 C45 C46 C47 -0.5(4)
C45 C46 C47 C48 2.1(4)
C46 C47 C48 C43 0.0(4)
C46 C47 C48 C52 -175.8(3)
C44 C43 C48 C47 -3.8(4)
N4 C43 C48 C47 -174.7(2)
C44 C43 C48 C52 171.9(3)
N4 C43 C48 C52 1.0(4)
C45 C44 C49 C51 52.3(3)
C43 C44 C49 C51 -135.5(3)
C45 C44 C49 C50 -69.1(3)
C43 C44 C49 C50 103.1(3)
C47 C48 C52 C54 -36.6(4)
C43 C48 C52 C54 147.8(3)
C47 C48 C52 C53 86.7(3)
C43 C48 C52 C53 -88.9(3)
C60 N5 C59 N6 -0.8(3)
C62 N5 C59 N6 -173.4(3)
C60 N5 C59 Si3 -173.0(2)
C62 N5 C59 Si3 14.4(4)
C61 N6 C59 N5 0.7(3)
C74 N6 C59 N5 169.0(3)
C61 N6 C59 Si3 172.7(2)
C74 N6 C59 Si3 -19.0(4)
C59 N5 C60 C61 0.7(4)
C62 N5 C60 C61 174.0(3)
N5 C60 C61 N6 -0.3(4)
C59 N6 C61 C60 -0.3(4)
C74 N6 C61 C60 -169.9(3)
C59 N5 C62 C67 -101.6(4)
C60 N5 C62 C67 86.4(4)
C59 N5 C62 C63 84.0(4)
C60 N5 C62 C63 -88.0(4)
C67 C62 C63 C64 2.0(5)
N5 C62 C63 C64 176.0(3)
C67 C62 C63 C68 -177.0(3)
N5 C62 C63 C68 -2.9(5)
C62 C63 C64 C65 -0.3(6)
C68 C63 C64 C65 178.7(4)
C63 C64 C65 C66 -0.8(6)
C64 C65 C66 C67 0.2(6)
C63 C62 C67 C66 -2.5(5)
N5 C62 C67 C66 -176.4(3)
C63 C62 C67 C71 175.0(3)
N5 C62 C67 C71 1.0(5)
C65 C66 C67 C62 1.3(5)
C65 C66 C67 C71 -176.2(3)
C64 C63 C68 C69 -89.0(4)
C62 C63 C68 C69 89.9(4)
C64 C63 C68 C70 34.4(5)
C62 C63 C68 C70 -146.8(4)
C62 C67 C71 C73 147.8(3)
C66 C67 C71 C73 -34.9(4)
C62 C67 C71 C72 -90.6(4)
C66 C67 C71 C72 86.7(4)
C59 N6 C74 C79 -93.3(4)
C61 N6 C74 C79 74.1(4)
C59 N6 C74 C75 90.9(4)
C61 N6 C74 C75 -101.7(3)
C79 C74 C75 C76 3.6(4)
N6 C74 C75 C76 179.2(3)
C79 C74 C75 C80 -175.5(3)
N6 C74 C75 C80 0.0(4)
C74 C75 C76 C77 -1.8(5)
C80 C75 C76 C77 177.4(3)
C75 C76 C77 C78 -0.9(5)
C76 C77 C78 C79 1.9(5)
C75 C74 C79 C78 -2.7(5)
N6 C74 C79 C78 -178.4(3)
C75 C74 C79 C83 177.0(3)
N6 C74 C79 C83 1.3(4)
C77 C78 C79 C74 -0.2(5)
C77 C78 C79 C83 -179.9(3)
C76 C75 C80 C82 -111.9(3)
C74 C75 C80 C82 67.2(4)
C76 C75 C80 C81 11.2(4)
C74 C75 C80 C81 -169.7(3)
C74 C79 C83 C85 133.6(3)
C78 C79 C83 C85 -46.8(4)
C74 C79 C83 C84 -102.1(4)
C78 C79 C83 C84 77.5(4)
