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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/68/4316865.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_4316865
loop_
_publ_author_name
'Wesley A. Hoffert'
'Anthony K. Rappé'
'Matthew P. Shores'
_publ_contact_author_address
;Colorado State University 
1872 Campus Delivery
Fort Collins, CO
80523
;
_publ_contact_author_email       shores@lamar.colostate.edu
_publ_contact_author_name        'Matthew P. Shores'
_publ_section_title
;
 Unusual Electronic Effects Imparted by Bridging Dinitrogen: an
 Experimental and Theoretical Investigation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9497
_journal_page_last               9507
_journal_paper_doi               10.1021/ic101528d
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C84 H133 B Cr2 F24 N2 O1.5 P8 Si2'
_chemical_formula_weight         2069.67
_chemical_name_common            'compound 3(LT) in text'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.531(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5070(4)
_cell_length_b                   29.6682(9)
_cell_length_c                   24.1919(7)
_cell_measurement_temperature    100(2)
_cell_volume                     10344.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            135312
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.9407
_exptl_absorpt_correction_T_min  0.8714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            'brown/green dichroic'
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.667
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1140
_refine_ls_number_reflns         17017
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1013P)²+35.1499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.2088
_reflns_number_gt                12079
_reflns_number_total             17017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101528d_si_002_3.cif
_cod_data_source_block           3(LT)
_cod_original_formula_sum        'C84 H133 B Cr2 F24 N2 O1.50 P8 Si2'
_cod_database_code               4316865
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
B1 B 0.6899(4) 0.83958(19) 0.4598(2) 0.0195(12) Uani 1 1 d . . .
Cr1 Cr 0.30713(5) 0.71749(3) 0.65967(3) 0.01724(19) Uani 1 1 d . . .
Cr2 Cr 0.16510(5) 0.85561(3) 0.72283(3) 0.0203(2) Uani 1 1 d . . .
P1 P 0.42727(9) 0.71732(4) 0.73334(5) 0.0214(3) Uani 1 1 d . . .
P2 P 0.42499(9) 0.74726(4) 0.61088(5) 0.0233(3) Uani 1 1 d . . .
P3 P 0.19515(9) 0.70790(5) 0.58285(6) 0.0285(3) Uani 1 1 d . . .
P4 P 0.21488(9) 0.66506(5) 0.70048(6) 0.0256(3) Uani 1 1 d . . .
Si1 Si 0.45188(10) 0.57168(5) 0.59687(6) 0.0243(3) Uani 1 1 d . . .
N1 N 0.2544(3) 0.77001(13) 0.68294(16) 0.0180(9) Uani 1 1 d . . .
N2 N 0.2183(3) 0.80312(13) 0.69876(16) 0.0198(9) Uani 1 1 d . . .
F1 F 0.6036(3) 0.68994(12) 0.35380(14) 0.0597(11) Uani 1 1 d . . .
F2 F 0.6087(3) 0.63580(11) 0.41280(15) 0.0533(10) Uani 1 1 d . . .
F3 F 0.4948(3) 0.68273(12) 0.40524(16) 0.0529(10) Uani 1 1 d . . .
F4 F 0.8710(2) 0.80699(13) 0.23995(13) 0.0464(9) Uani 1 1 d . . .
F5 F 0.7729(3) 0.76204(12) 0.27079(15) 0.0528(10) Uani 1 1 d . . .
F6 F 0.7297(2) 0.82743(12) 0.24212(12) 0.0411(8) Uani 1 1 d . . .
F8 F 1.0837(2) 0.87181(18) 0.38602(16) 0.0729(14) Uani 1 1 d . B .
F10 F 0.8025(3) 1.00458(13) 0.49303(15) 0.0658(12) Uani 1 1 d . . .
F11 F 0.9036(3) 0.98751(13) 0.56257(19) 0.0648(12) Uani 1 1 d . . .
F12 F 0.7809(3) 1.02351(12) 0.57527(16) 0.0603(11) Uani 1 1 d . . .
F16 F 0.2857(3) 0.8632(2) 0.4590(2) 0.095(2) Uani 1 1 d . . .
F17 F 0.2737(2) 0.83378(13) 0.37969(13) 0.0461(9) Uani 1 1 d . . .
F18 F 0.3388(2) 0.79827(18) 0.4473(2) 0.095(2) Uani 1 1 d . . .
F19 F 0.5665(4) 0.98745(13) 0.35582(17) 0.0719(13) Uani 1 1 d . . .
F20 F 0.4276(4) 0.97860(18) 0.3286(3) 0.118(2) Uani 1 1 d . . .
F21 F 0.5323(5) 0.94755(13) 0.28733(16) 0.111(2) Uani 1 1 d . . .
F22 F 0.7612(5) 0.66106(16) 0.5969(2) 0.129(3) Uani 1 1 d . . .
F23 F 0.7637(2) 0.72656(16) 0.63157(15) 0.0601(11) Uani 1 1 d . . .
F24 F 0.8726(2) 0.70586(15) 0.58740(15) 0.0592(11) Uani 1 1 d . . .
C1 C 0.3620(3) 0.65797(16) 0.63479(19) 0.0192(10) Uani 1 1 d . . .
C2 C 0.3948(3) 0.62263(17) 0.6197(2) 0.0229(11) Uani 1 1 d . . .
C3 C 0.1104(3) 0.91435(17) 0.7490(2) 0.0232(11) Uani 1 1 d . . .
C4 C 0.0798(4) 0.94941(19) 0.7656(2) 0.0307(13) Uani 1 1 d . . .
C5 C 0.1011(4) 0.6709(2) 0.6033(3) 0.0435(16) Uani 1 1 d . . .
H5A H 0.0549 0.6892 0.6204 0.052 Uiso 1 1 calc R . .
H5B H 0.0692 0.6559 0.5699 0.052 Uiso 1 1 calc R . .
C6 C 0.1425(4) 0.6356(2) 0.6444(2) 0.0357(14) Uani 1 1 d . . .
H6A H 0.1806 0.6140 0.6257 0.043 Uiso 1 1 calc R . .
H6B H 0.0925 0.6187 0.6599 0.043 Uiso 1 1 calc R . .
C7 C 0.5254(3) 0.7513(2) 0.7144(2) 0.0313(13) Uani 1 1 d . . .
H7A H 0.5125 0.7838 0.7188 0.038 Uiso 1 1 calc R . .
H7B H 0.5827 0.7436 0.7387 0.038 Uiso 1 1 calc R . .
C8 C 0.5372(4) 0.74086(19) 0.6542(2) 0.0324(13) Uani 1 1 d . . .
H8A H 0.5602 0.7096 0.6512 0.039 Uiso 1 1 calc R . .
H8B H 0.5833 0.7616 0.6409 0.039 Uiso 1 1 calc R . .
C9 C 0.4871(4) 0.66538(18) 0.7566(2) 0.0324(13) Uani 1 1 d . . .
H9A H 0.5406 0.6726 0.7836 0.049 Uiso 1 1 calc R . .
H9B H 0.5082 0.6499 0.7246 0.049 Uiso 1 1 calc R . .
H9C H 0.4445 0.6458 0.7742 0.049 Uiso 1 1 calc R . .
C10 C 0.4051(4) 0.7412(2) 0.8001(2) 0.0371(14) Uani 1 1 d . . .
H10A H 0.3674 0.7202 0.8192 0.056 Uiso 1 1 calc R . .
H10B H 0.3717 0.7698 0.7938 0.056 Uiso 1 1 calc R . .
H10C H 0.4642 0.7465 0.8231 0.056 Uiso 1 1 calc R . .
C11 C 0.4546(4) 0.7251(2) 0.5451(2) 0.0374(14) Uani 1 1 d . . .
H11A H 0.4024 0.7296 0.5163 0.056 Uiso 1 1 calc R . .
H11B H 0.4682 0.6928 0.5491 0.056 Uiso 1 1 calc R . .
H11C H 0.5094 0.7408 0.5346 0.056 Uiso 1 1 calc R . .
C12 C 0.4211(4) 0.80732(17) 0.5951(2) 0.0314(13) Uani 1 1 d . . .
H12A H 0.4790 0.8163 0.5808 0.047 Uiso 1 1 calc R . .
H12B H 0.4138 0.8244 0.6290 0.047 Uiso 1 1 calc R . .
H12C H 0.3686 0.8136 0.5669 0.047 Uiso 1 1 calc R . .
C13 C 0.2226(5) 0.6802(2) 0.5198(2) 0.0473(17) Uani 1 1 d . . .
H13A H 0.1658 0.6764 0.4942 0.071 Uiso 1 1 calc R . .
H13B H 0.2501 0.6506 0.5292 0.071 Uiso 1 1 calc R . .
H13C H 0.2669 0.6986 0.5020 0.071 Uiso 1 1 calc R . .
C14 C 0.1308(5) 0.7563(2) 0.5532(3) 0.0443(16) Uani 1 1 d . . .
H14A H 0.1670 0.7716 0.5269 0.067 Uiso 1 1 calc R . .
H14B H 0.1193 0.7772 0.5830 0.067 Uiso 1 1 calc R . .
H14C H 0.0715 0.7462 0.5337 0.067 Uiso 1 1 calc R . .
C15 C 0.1296(4) 0.6852(2) 0.7446(3) 0.0394(14) Uani 1 1 d . . .
H15A H 0.0763 0.6647 0.7415 0.059 Uiso 1 1 calc R . .
H15B H 0.1089 0.7155 0.7326 0.059 Uiso 1 1 calc R . .
H15C H 0.1578 0.6863 0.7834 0.059 Uiso 1 1 calc R . .
C16 C 0.2640(4) 0.61807(19) 0.7430(2) 0.0367(14) Uani 1 1 d . . .
H16A H 0.2907 0.6294 0.7794 0.055 Uiso 1 1 calc R . .
H16B H 0.3126 0.6035 0.7243 0.055 Uiso 1 1 calc R . .
H16C H 0.2151 0.5962 0.7480 0.055 Uiso 1 1 calc R . .
C38 C 0.3324(5) 0.5158(2) 0.6534(4) 0.070(2) Uani 1 1 d . . .
H38A H 0.2985 0.5016 0.6206 0.105 Uiso 1 1 calc R . .
H38B H 0.3040 0.5450 0.6602 0.105 Uiso 1 1 calc R . .
H38C H 0.3299 0.4962 0.6858 0.105 Uiso 1 1 calc R . .
C39 C 0.4317(5) 0.52286(19) 0.6435(3) 0.0407(15) Uani 1 1 d . . .
H39 H 0.4670 0.5295 0.6806 0.049 Uiso 1 1 calc R . .
C40 C 0.4704(5) 0.4780(2) 0.6230(3) 0.0523(18) Uani 1 1 d . . .
H40A H 0.4542 0.4533 0.6470 0.078 Uiso 1 1 calc R . .
H40B H 0.5380 0.4801 0.6244 0.078 Uiso 1 1 calc R . .
H40C H 0.4434 0.4722 0.5847 0.078 Uiso 1 1 calc R . .
C41 C 0.3072(5) 0.5475(3) 0.5112(3) 0.069(2) Uani 1 1 d . . .
H41A H 0.2702 0.5712 0.5263 0.103 Uiso 1 1 calc R . .
H41B H 0.2963 0.5188 0.5293 0.103 Uiso 1 1 calc R . .
H41C H 0.2893 0.5448 0.4711 0.103 Uiso 1 1 calc R . .
C42 C 0.4095(4) 0.5596(2) 0.5220(2) 0.0373(14) Uani 1 1 d . . .
H42 H 0.4451 0.5329 0.5108 0.045 Uiso 1 1 calc R . .
C43 C 0.4325(6) 0.5990(2) 0.4850(2) 0.059(2) Uani 1 1 d . . .
H43A H 0.4184 0.5904 0.4459 0.089 Uiso 1 1 calc R . .
H43B H 0.4985 0.6064 0.4927 0.089 Uiso 1 1 calc R . .
H43C H 0.3952 0.6253 0.4929 0.089 Uiso 1 1 calc R . .
C44 C 0.6272(4) 0.5842(3) 0.6622(3) 0.0551(19) Uani 1 1 d . . .
H44A H 0.6339 0.5529 0.6750 0.083 Uiso 1 1 calc R . .
H44B H 0.5885 0.6008 0.6859 0.083 Uiso 1 1 calc R . .
H44C H 0.6885 0.5984 0.6641 0.083 Uiso 1 1 calc R . .
C45 C 0.5814(4) 0.5851(2) 0.6023(3) 0.0367(14) Uani 1 1 d . . .
H45 H 0.5863 0.6169 0.5892 0.044 Uiso 1 1 calc R . .
C46 C 0.6383(4) 0.5563(2) 0.5654(3) 0.0484(17) Uani 1 1 d . . .
H46A H 0.7029 0.5666 0.5697 0.073 Uiso 1 1 calc R . .
H46B H 0.6123 0.5593 0.5264 0.073 Uiso 1 1 calc R . .
H46C H 0.6360 0.5246 0.5767 0.073 Uiso 1 1 calc R . .
C47 C 0.7118(3) 0.87313(17) 0.5137(2) 0.0214(11) Uani 1 1 d . . .
C48 C 0.6802(3) 0.86450(18) 0.5649(2) 0.0241(11) Uani 1 1 d . . .
H48 H 0.6497 0.8368 0.5701 0.029 Uiso 1 1 calc R . .
C49 C 0.6920(3) 0.89538(19) 0.6091(2) 0.0280(12) Uani 1 1 d . C .
C50 C 0.7343(4) 0.93645(18) 0.6031(2) 0.0285(12) Uani 1 1 d . . .
H50 H 0.7422 0.9574 0.6329 0.034 Uiso 1 1 calc R . .
C51 C 0.7648(4) 0.94625(18) 0.5523(2) 0.0283(12) Uani 1 1 d . . .
C52 C 0.7534(3) 0.91551(17) 0.5094(2) 0.0259(12) Uani 1 1 d . . .
H52 H 0.7749 0.9234 0.4750 0.031 Uiso 1 1 calc R . .
C53 C 0.6555(4) 0.8849(2) 0.6618(2) 0.0381(15) Uani 1 1 d . . .
C54 C 0.8133(5) 0.9903(2) 0.5455(2) 0.0442(16) Uani 1 1 d . . .
C55 C 0.5916(3) 0.85828(16) 0.42851(19) 0.0186(10) Uani 1 1 d . . .
C56 C 0.5051(3) 0.84078(16) 0.43794(19) 0.0192(10) Uani 1 1 d . . .
H56 H 0.5031 0.8147 0.4606 0.023 Uiso 1 1 calc R . .
C57 C 0.4220(3) 0.86015(17) 0.41538(19) 0.0222(11) Uani 1 1 d . . .
C58 C 0.4208(3) 0.89835(17) 0.3829(2) 0.0245(11) Uani 1 1 d . . .
H58 H 0.3639 0.9119 0.3683 0.029 Uiso 1 1 calc R . .
C59 C 0.5050(4) 0.91644(16) 0.3722(2) 0.0228(11) Uani 1 1 d . . .
C60 C 0.5880(3) 0.89655(16) 0.39399(19) 0.0216(11) Uani 1 1 d . . .
H60 H 0.6447 0.9093 0.3852 0.026 Uiso 1 1 calc R . .
C61 C 0.3305(3) 0.8396(2) 0.4255(2) 0.0321(13) Uani 1 1 d . . .
C62 C 0.5068(4) 0.95658(19) 0.3359(2) 0.0353(14) Uani 1 1 d . . .
C63 C 0.7725(3) 0.84098(16) 0.4182(2) 0.0196(10) Uani 1 1 d . . .
C64 C 0.7546(3) 0.82773(16) 0.3626(2) 0.0206(11) Uani 1 1 d . . .
H64 H 0.6922 0.8218 0.3479 0.025 Uiso 1 1 calc R . .
C65 C 0.8237(3) 0.82275(16) 0.3278(2) 0.0212(11) Uani 1 1 d . . .
C66 C 0.9147(3) 0.83331(19) 0.3473(2) 0.0274(12) Uani 1 1 d . . .
H66 H 0.9625 0.8308 0.3237 0.033 Uiso 1 1 calc R . .
C67 C 0.9344(4) 0.8476(2) 0.4019(2) 0.0329(13) Uani 1 1 d . B .
C68 C 0.8647(3) 0.85047(19) 0.4370(2) 0.0283(12) Uani 1 1 d . . .
H68 H 0.8806 0.8592 0.4746 0.034 Uiso 1 1 calc R . .
C69 C 0.7994(4) 0.80547(19) 0.2703(2) 0.0289(12) Uani 1 1 d . . .
C70 C 1.0328(4) 0.8598(3) 0.4234(3) 0.057(2) Uani 1 1 d . . .
C71 C 0.6841(3) 0.78607(17) 0.4759(2) 0.0204(11) Uani 1 1 d . . .
C72 C 0.7319(3) 0.76677(17) 0.5239(2) 0.0226(11) Uani 1 1 d . . .
H72 H 0.7660 0.7858 0.5504 0.027 Uiso 1 1 calc R . .
C73 C 0.7309(3) 0.72084(18) 0.5337(2) 0.0267(12) Uani 1 1 d . . .
C74 C 0.6838(3) 0.69146(18) 0.4963(2) 0.0259(12) Uani 1 1 d . . .
H74 H 0.6832 0.6600 0.5034 0.031 Uiso 1 1 calc R . .
C75 C 0.6375(3) 0.70924(17) 0.4481(2) 0.0233(11) Uani 1 1 d . . .
C76 C 0.6373(3) 0.75536(17) 0.4386(2) 0.0220(11) Uani 1 1 d . . .
H76 H 0.6041 0.7666 0.4053 0.026 Uiso 1 1 calc R . .
C77 C 0.7818(4) 0.7030(2) 0.5873(3) 0.0435(16) Uani 1 1 d . . .
C78 C 0.5879(5) 0.67933(19) 0.4056(2) 0.0389(15) Uani 1 1 d . . .
O1 O 0.5000 1.0000 0.5000 0.106(3) Uani 1 2 d S . .
C90 C 0.4337(8) 0.9704(4) 0.5123(5) 0.031(3) Uiso 0.50 1 d P A 9
H90A H 0.3857 0.9915 0.5227 0.038 Uiso 0.50 1 calc PR A 9
H90B H 0.4097 0.9600 0.4746 0.038 Uiso 0.50 1 calc PR A 9
C91 C 0.4160(12) 0.9339(8) 0.5429(10) 0.050(5) Uani 0.50 1 d P A 9
H91A H 0.4700 0.9138 0.5463 0.074 Uiso 0.50 1 calc PR A 9
H91B H 0.3619 0.9179 0.5246 0.074 Uiso 0.50 1 calc PR A 9
H91C H 0.4033 0.9436 0.5800 0.074 Uiso 0.50 1 calc PR A 9
C90A C 0.5025(9) 0.9593(4) 0.5286(5) 0.036(3) Uiso 0.50 1 d P A 10
H90C H 0.5460 0.9420 0.5080 0.044 Uiso 0.50 1 calc PR A 10
H90D H 0.5398 0.9679 0.5638 0.044 Uiso 0.50 1 calc PR A 10
C91A C 0.4589(11) 0.9308(7) 0.5437(10) 0.042(5) Uani 0.50 1 d P A 10
H91D H 0.4552 0.9342 0.5837 0.063 Uiso 0.50 1 calc PR A 10
H91E H 0.4879 0.9017 0.5368 0.063 Uiso 0.50 1 calc PR A 10
H91F H 0.3964 0.9318 0.5236 0.063 Uiso 0.50 1 calc PR A 10
Si2 Si 0.03561(11) 1.00119(5) 0.79641(7) 0.0336(4) Uani 1 1 d . . .
C29 C 0.0202(4) 0.9878(2) 0.8722(2) 0.0383(14) Uani 1 1 d . . .
H29 H -0.0088 0.9572 0.8721 0.046 Uiso 1 1 calc R . .
C30 C 0.1137(4) 0.9840(2) 0.9076(3) 0.0476(16) Uani 1 1 d . . .
H30A H 0.1392 1.0142 0.9155 0.071 Uiso 1 1 calc R . .
H30B H 0.1565 0.9666 0.8874 0.071 Uiso 1 1 calc R . .
H30C H 0.1056 0.9688 0.9426 0.071 Uiso 1 1 calc R . .
C31 C -0.0448(5) 1.0198(2) 0.9001(3) 0.0503(17) Uani 1 1 d . . .
H31A H -0.0495 1.0096 0.9382 0.075 Uiso 1 1 calc R . .
H31B H -0.1065 1.0196 0.8789 0.075 Uiso 1 1 calc R . .
H31C H -0.0196 1.0504 0.9009 0.075 Uiso 1 1 calc R . .
C32 C -0.0814(4) 1.0164(2) 0.7604(3) 0.0405(15) Uani 1 1 d . . .
H32 H -0.1067 1.0408 0.7828 0.049 Uiso 1 1 calc R . .
C33 C -0.1482(4) 0.9776(2) 0.7588(3) 0.0532(19) Uani 1 1 d . . .
H33A H -0.2110 0.9884 0.7466 0.080 Uiso 1 1 calc R . .
H33B H -0.1465 0.9644 0.7961 0.080 Uiso 1 1 calc R . .
H33C H -0.1307 0.9547 0.7328 0.080 Uiso 1 1 calc R . .
C34 C -0.0812(5) 1.0344(3) 0.7011(3) 0.061(2) Uani 1 1 d . . .
H34A H -0.0497 1.0128 0.6790 0.092 Uiso 1 1 calc R . .
H34B H -0.0484 1.0633 0.7022 0.092 Uiso 1 1 calc R . .
H34C H -0.1452 1.0386 0.6842 0.092 Uiso 1 1 calc R . .
C35 C 0.0982(5) 1.0915(2) 0.8177(3) 0.0500(17) Uani 1 1 d . . .
H35A H 0.1502 1.1126 0.8183 0.075 Uiso 1 1 calc R . .
H35B H 0.0823 1.0872 0.8557 0.075 Uiso 1 1 calc R . .
H35C H 0.0444 1.1037 0.7943 0.075 Uiso 1 1 calc R . .
C36 C 0.1258(4) 1.0462(2) 0.7941(3) 0.0397(14) Uani 1 1 d . . .
H36 H 0.1819 1.0356 0.8185 0.048 Uiso 1 1 calc R . .
C37 C 0.1572(5) 1.0540(2) 0.7349(3) 0.0470(16) Uani 1 1 d . . .
H37A H 0.1077 1.0694 0.7112 0.070 Uiso 1 1 calc R . .
H37B H 0.1703 1.0249 0.7183 0.070 Uiso 1 1 calc R . .
H37C H 0.2134 1.0727 0.7383 0.070 Uiso 1 1 calc R . .
P5 P 0.17102(10) 0.83533(5) 0.81796(6) 0.0300(3) Uani 1 1 d . . .
P7 P 0.14109(12) 0.89070(5) 0.63540(6) 0.0383(4) Uani 1 1 d . . .
P6 P 0.30437(9) 0.89226(4) 0.75423(6) 0.0241(3) Uani 1 1 d . . .
P8 P 0.00750(9) 0.83695(5) 0.70128(6) 0.0303(3) Uani 1 1 d . . .
C17 C 0.2855(4) 0.8527(2) 0.8553(2) 0.0404(15) Uani 1 1 d . . .
H17A H 0.2800 0.8564 0.8955 0.049 Uiso 1 1 calc R . .
H17B H 0.3324 0.8291 0.8511 0.049 Uiso 1 1 calc R . .
C18 C 0.3155(4) 0.8970(2) 0.8310(2) 0.0405(15) Uani 1 1 d . . .
H18A H 0.3806 0.9037 0.8454 0.049 Uiso 1 1 calc R . .
H18B H 0.2759 0.9219 0.8420 0.049 Uiso 1 1 calc R . .
C19 C 0.0215(4) 0.8749(3) 0.6016(3) 0.0486(17) Uani 1 1 d . . .
H19A H 0.0002 0.8974 0.5727 0.058 Uiso 1 1 calc R . .
H19B H 0.0239 0.8451 0.5834 0.058 Uiso 1 1 calc R . .
C20 C -0.0471(4) 0.8732(2) 0.6455(3) 0.0456(16) Uani 1 1 d . . .
H20A H -0.1073 0.8604 0.6294 0.055 Uiso 1 1 calc R . .
H20B H -0.0579 0.9038 0.6598 0.055 Uiso 1 1 calc R . .
C21 C 0.2120(4) 0.8748(2) 0.5818(2) 0.0424(15) Uani 1 1 d . . .
H21A H 0.1809 0.8837 0.5453 0.064 Uiso 1 1 calc R . .
H21B H 0.2213 0.8421 0.5825 0.064 Uiso 1 1 calc R . .
H21C H 0.2723 0.8900 0.5884 0.064 Uiso 1 1 calc R . .
C22 C 0.1330(5) 0.9513(2) 0.6281(3) 0.0499(17) Uani 1 1 d . . .
H22A H 0.1941 0.9647 0.6389 0.075 Uiso 1 1 calc R . .
H22B H 0.0886 0.9629 0.6522 0.075 Uiso 1 1 calc R . .
H22C H 0.1120 0.9589 0.5893 0.075 Uiso 1 1 calc R . .
C23 C -0.0240(4) 0.7809(2) 0.6758(3) 0.0514(18) Uani 1 1 d . . .
H23A H -0.0911 0.7795 0.6650 0.077 Uiso 1 1 calc R . .
H23B H -0.0064 0.7588 0.7052 0.077 Uiso 1 1 calc R . .
H23C H 0.0087 0.7742 0.6435 0.077 Uiso 1 1 calc R . .
C24 C -0.0775(5) 0.8435(3) 0.7522(3) 0.0572(19) Uani 1 1 d . . .
H24A H -0.1405 0.8406 0.7331 0.086 Uiso 1 1 calc R . .
H24B H -0.0701 0.8732 0.7697 0.086 Uiso 1 1 calc R . .
H24C H -0.0669 0.8201 0.7808 0.086 Uiso 1 1 calc R . .
C25 C 0.1667(5) 0.7770(2) 0.8398(3) 0.0475(16) Uani 1 1 d . . .
H25A H 0.1806 0.7752 0.8804 0.071 Uiso 1 1 calc R . .
H25B H 0.2125 0.7594 0.8222 0.071 Uiso 1 1 calc R . .
H25C H 0.1045 0.7648 0.8287 0.071 Uiso 1 1 calc R . .
C26 C 0.0952(5) 0.8612(2) 0.8631(2) 0.0409(15) Uani 1 1 d . . .
H26A H 0.0308 0.8525 0.8511 0.061 Uiso 1 1 calc R . .
H26B H 0.1010 0.8941 0.8612 0.061 Uiso 1 1 calc R . .
H26C H 0.1125 0.8511 0.9015 0.061 Uiso 1 1 calc R . .
C27 C 0.4129(4) 0.8645(2) 0.7448(3) 0.0480(17) Uani 1 1 d . . .
H27A H 0.4273 0.8694 0.7067 0.072 Uiso 1 1 calc R . .
H27B H 0.4072 0.8322 0.7516 0.072 Uiso 1 1 calc R . .
H27C H 0.4627 0.8771 0.7710 0.072 Uiso 1 1 calc R . .
C28 C 0.3291(4) 0.9500(2) 0.7365(3) 0.0490(17) Uani 1 1 d . . .
H28A H 0.3806 0.9615 0.7625 0.073 Uiso 1 1 calc R . .
H28B H 0.2739 0.9687 0.7390 0.073 Uiso 1 1 calc R . .
H28C H 0.3463 0.9512 0.6985 0.073 Uiso 1 1 calc R . .
F7A F 1.0861(11) 0.8108(5) 0.4162(7) 0.052(2) Uiso 0.256(9) 1 d P B 3
F9A F 1.0548(14) 0.8569(8) 0.4713(9) 0.060(6) Uiso 0.256(9) 1 d P B 3
F7 F 1.0700(4) 0.8312(3) 0.4589(3) 0.080(3) Uani 0.744(9) 1 d P B 4
F9 F 1.0364(4) 0.8995(3) 0.4551(3) 0.082(3) Uani 0.744(9) 1 d P B 4
F14A F 0.5671(8) 0.9051(4) 0.6616(4) 0.052(2) Uiso 0.386(13) 1 d P C 5
F15A F 0.7089(10) 0.8939(5) 0.7049(7) 0.052(2) Uiso 0.386(13) 1 d P C 5
F13A F 0.6366(9) 0.8439(4) 0.6714(4) 0.052(2) Uiso 0.386(13) 1 d P C 5
F14 F 0.5707(5) 0.8748(4) 0.6603(3) 0.076(3) Uani 0.614(13) 1 d P C 6
F15 F 0.6869(7) 0.8392(3) 0.6796(3) 0.076(3) Uani 0.614(13) 1 d P C 6
F13 F 0.6868(7) 0.9114(3) 0.7045(3) 0.059(3) Uani 0.614(13) 1 d P C 6
C87 C -0.0643(14) 0.5987(7) 0.4726(9) 0.089(6) Uiso 0.50 1 d PD D 7
H87A H -0.0122 0.5862 0.4543 0.107 Uiso 0.50 1 calc PR D 7
H87B H -0.0474 0.6019 0.5132 0.107 Uiso 0.50 1 calc PR D 7
C88 C -0.1618(14) 0.5739(8) 0.4556(11) 0.110(7) Uiso 0.50 1 d PD D 7
H88A H -0.2121 0.5926 0.4668 0.164 Uiso 0.50 1 calc PR D 7
H88B H -0.1618 0.5447 0.4745 0.164 Uiso 0.50 1 calc PR D 7
H88C H -0.1709 0.5694 0.4153 0.164 Uiso 0.50 1 calc PR D 7
O2 O -0.1202(7) 0.6512(3) 0.4371(4) 0.054(2) Uiso 0.50 1 d P D 7
C85 C -0.0981(13) 0.7232(6) 0.4144(8) 0.065(5) Uiso 0.50 1 d P D 7
H85A H -0.1214 0.7114 0.3776 0.098 Uiso 0.50 1 calc PR D 7
H85B H -0.0424 0.7413 0.4115 0.098 Uiso 0.50 1 calc PR D 7
H85C H -0.1459 0.7421 0.4284 0.098 Uiso 0.50 1 calc PR D 7
C86 C -0.0756(12) 0.6863(6) 0.4523(7) 0.068(4) Uiso 0.50 1 d P D 7
H86A H -0.0083 0.6799 0.4545 0.082 Uiso 0.50 1 calc PR D 7
H86B H -0.0899 0.6950 0.4899 0.082 Uiso 0.50 1 calc PR D 7
O2A O -0.0495(10) 0.6536(5) 0.4670(6) 0.092(4) Uiso 0.50 1 d P E 8
C86A C -0.1200(16) 0.6809(7) 0.4153(10) 0.101(7) Uiso 0.50 1 d PD E 8
H86C H -0.1121 0.6699 0.3775 0.121 Uiso 0.50 1 calc PR E 8
H86D H -0.1864 0.6806 0.4214 0.121 Uiso 0.50 1 calc PR E 8
C88A C -0.1290(13) 0.5876(6) 0.4955(8) 0.073(4) Uiso 0.50 1 d P E 8
H88D H -0.0943 0.5600 0.4898 0.109 Uiso 0.50 1 calc PR E 8
H88E H -0.1956 0.5808 0.4919 0.109 Uiso 0.50 1 calc PR E 8
H88F H -0.1095 0.5996 0.5327 0.109 Uiso 0.50 1 calc PR E 8
C87A C -0.1159(18) 0.6116(8) 0.4655(10) 0.098(7) Uiso 0.50 1 d P E 8
H87C H -0.1780 0.6241 0.4526 0.117 Uiso 0.50 1 calc PR E 8
H87D H -0.0985 0.5933 0.4341 0.117 Uiso 0.50 1 calc PR E 8
C85A C -0.0729(16) 0.7260(6) 0.4291(9) 0.073(4) Uiso 0.50 1 d PD E 8
H85D H -0.1081 0.7429 0.4545 0.109 Uiso 0.50 1 calc PR E 8
H85E H -0.0708 0.7433 0.3948 0.109 Uiso 0.50 1 calc PR E 8
H85F H -0.0097 0.7209 0.4468 0.109 Uiso 0.50 1 calc PR E 8
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 '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
C55 B1 C71 111.9(4) . . ?
C55 B1 C47 104.0(4) . . ?
C71 B1 C47 114.1(4) . . ?
C55 B1 C63 111.4(4) . . ?
C71 B1 C63 103.3(4) . . ?
C47 B1 C63 112.4(4) . . ?
N1 Cr1 C1 178.03(18) . . ?
N1 Cr1 P4 98.91(13) . . ?
C1 Cr1 P4 79.15(14) . . ?
N1 Cr1 P3 94.02(12) . . ?
C1 Cr1 P3 85.41(13) . . ?
P4 Cr1 P3 82.86(6) . . ?
N1 Cr1 P1 93.90(12) . . ?
C1 Cr1 P1 86.65(13) . . ?
P4 Cr1 P1 95.11(5) . . ?
P3 Cr1 P1 172.04(6) . . ?
N1 Cr1 P2 100.69(13) . . ?
C1 Cr1 P2 81.26(14) . . ?
P4 Cr1 P2 160.34(6) . . ?
P3 Cr1 P2 97.20(6) . . ?
P1 Cr1 P2 82.11(5) . . ?
N2 Cr2 C3 178.2(2) . . ?
N2 Cr2 P6 96.71(13) . . ?
C3 Cr2 P6 81.67(15) . . ?
N2 Cr2 P7 96.53(13) . . ?
C3 Cr2 P7 82.97(14) . . ?
P6 Cr2 P7 96.91(6) . . ?
N2 Cr2 P8 99.26(13) . . ?
C3 Cr2 P8 82.37(15) . . ?
P6 Cr2 P8 164.00(6) . . ?
P7 Cr2 P8 82.18(6) . . ?
N2 Cr2 P5 96.94(12) . . ?
C3 Cr2 P5 83.60(14) . . ?
P6 Cr2 P5 82.44(5) . . ?
P7 Cr2 P5 166.50(6) . . ?
P8 Cr2 P5 94.72(6) . . ?
C9 P1 C10 100.4(3) . . ?
C9 P1 C7 100.7(3) . . ?
C10 P1 C7 103.1(3) . . ?
C9 P1 Cr1 121.45(19) . . ?
C10 P1 Cr1 118.7(2) . . ?
C7 P1 Cr1 109.72(18) . . ?
C11 P2 C12 100.1(3) . . ?
C11 P2 C8 100.3(3) . . ?
C12 P2 C8 103.0(3) . . ?
C11 P2 Cr1 124.0(2) . . ?
C12 P2 Cr1 117.70(18) . . ?
C8 P2 Cr1 108.69(18) . . ?
C14 P3 C13 100.3(3) . . ?
C14 P3 C5 102.3(3) . . ?
C13 P3 C5 101.1(3) . . ?
C14 P3 Cr1 119.7(2) . . ?
C13 P3 Cr1 121.5(2) . . ?
C5 P3 Cr1 108.9(2) . . ?
C15 P4 C16 99.7(3) . . ?
C15 P4 C6 102.7(3) . . ?
C16 P4 C6 101.9(3) . . ?
C15 P4 Cr1 119.1(2) . . ?
C16 P4 Cr1 122.6(2) . . ?
C6 P4 Cr1 108.1(2) . . ?
C2 Si1 C42 109.7(2) . . ?
C2 Si1 C39 110.3(2) . . ?
C42 Si1 C39 112.1(3) . . ?
C2 Si1 C45 106.3(2) . . ?
C42 Si1 C45 108.5(3) . . ?
C39 Si1 C45 109.8(3) . . ?
N2 N1 Cr1 177.9(4) . . ?
N1 N2 Cr2 178.3(4) . . ?
C2 C1 Cr1 179.6(5) . . ?
C1 C2 Si1 176.0(4) . . ?
C4 C3 Cr2 178.3(5) . . ?
C3 C4 Si2 175.6(5) . . ?
C6 C5 P3 109.4(4) . . ?
C5 C6 P4 107.8(4) . . ?
C8 C7 P1 107.5(4) . . ?
C7 C8 P2 109.7(3) . . ?
C38 C39 C40 108.7(5) . . ?
C38 C39 Si1 114.9(5) . . ?
C40 C39 Si1 112.5(4) . . ?
C41 C42 C43 110.6(6) . . ?
C41 C42 Si1 114.6(5) . . ?
C43 C42 Si1 110.4(4) . . ?
C44 C45 C46 109.7(5) . . ?
C44 C45 Si1 112.3(4) . . ?
C46 C45 Si1 115.6(4) . . ?
C48 C47 C52 114.7(5) . . ?
C48 C47 B1 122.8(4) . . ?
C52 C47 B1 122.0(4) . . ?
C47 C48 C49 122.3(5) . . ?
C50 C49 C48 120.9(5) . . ?
C50 C49 C53 119.1(5) . . ?
C48 C49 C53 119.9(5) . . ?
C49 C50 C51 118.1(5) . . ?
C52 C51 C50 120.4(5) . . ?
C52 C51 C54 120.8(5) . . ?
C50 C51 C54 118.8(5) . . ?
C51 C52 C47 123.6(5) . . ?
F15A C53 F14 125.6(9) . . ?
F15A C53 F13A 100.3(10) . . ?
F14 C53 F13A 63.2(7) . . ?
F15A C53 F13 26.9(6) . . ?
F14 C53 F13 114.0(7) . . ?
F13A C53 F13 118.8(8) . . ?
F15A C53 F14A 112.8(9) . . ?
F14 C53 F14A 38.8(5) . . ?
F13A C53 F14A 100.9(8) . . ?
F13 C53 F14A 89.0(7) . . ?
F15A C53 C49 115.2(9) . . ?
F14 C53 C49 118.1(6) . . ?
F13A C53 C49 117.8(7) . . ?
F13 C53 C49 115.0(5) . . ?
F14A C53 C49 108.9(6) . . ?
F15A C53 F15 79.2(8) . . ?
F14 C53 F15 93.3(6) . . ?
F13A C53 F15 30.4(5) . . ?
F13 C53 F15 104.3(7) . . ?
F14A C53 F15 129.6(7) . . ?
C49 C53 F15 108.5(5) . . ?
F11 C54 F10 108.8(6) . . ?
F11 C54 F12 105.8(5) . . ?
F10 C54 F12 105.5(5) . . ?
F11 C54 C51 111.7(5) . . ?
F10 C54 C51 112.0(5) . . ?
F12 C54 C51 112.6(5) . . ?
C56 C55 C60 115.0(4) . . ?
C56 C55 B1 123.4(4) . . ?
C60 C55 B1 121.4(4) . . ?
C57 C56 C55 122.4(5) . . ?
C58 C57 C56 121.2(5) . . ?
C58 C57 C61 118.1(5) . . ?
C56 C57 C61 120.7(5) . . ?
C57 C58 C59 118.1(5) . . ?
C58 C59 C60 120.6(5) . . ?
C58 C59 C62 119.8(5) . . ?
C60 C59 C62 119.6(5) . . ?
C59 C60 C55 122.7(5) . . ?
F16 C61 F17 106.6(5) . . ?
F16 C61 F18 106.1(5) . . ?
F17 C61 F18 103.4(5) . . ?
F16 C61 C57 113.4(5) . . ?
F17 C61 C57 113.3(4) . . ?
F18 C61 C57 113.2(4) . . ?
F21 C62 F19 103.4(5) . . ?
F21 C62 F20 108.5(6) . . ?
F19 C62 F20 103.4(5) . . ?
F21 C62 C59 113.3(5) . . ?
F19 C62 C59 113.4(5) . . ?
F20 C62 C59 113.9(5) . . ?
C68 C63 C64 116.0(4) . . ?
C68 C63 B1 122.9(4) . . ?
C64 C63 B1 120.8(4) . . ?
C65 C64 C63 123.1(4) . . ?
C66 C65 C64 119.7(5) . . ?
C66 C65 C69 120.7(4) . . ?
C64 C65 C69 119.5(4) . . ?
C67 C66 C65 118.5(5) . . ?
C66 C67 C68 121.0(5) . . ?
C66 C67 C70 119.1(5) . . ?
C68 C67 C70 119.9(5) . . ?
C63 C68 C67 121.7(5) . . ?
F6 C69 F4 107.1(4) . . ?
F6 C69 F5 105.9(4) . . ?
F4 C69 F5 106.0(4) . . ?
F6 C69 C65 113.5(4) . . ?
F4 C69 C65 112.7(4) . . ?
F5 C69 C65 111.1(4) . . ?
F9A C70 F7 40.6(10) . . ?
F9A C70 F8 127.3(11) . . ?
F7 C70 F8 115.1(7) . . ?
F9A C70 F9 62.0(12) . . ?
F7 C70 F9 101.7(7) . . ?
F8 C70 F9 99.5(7) . . ?
F9A C70 C67 117.7(11) . . ?
F7 C70 C67 112.4(6) . . ?
F8 C70 C67 115.0(5) . . ?
F9 C70 C67 111.5(6) . . ?
F9A C70 F7A 87.8(13) . . ?
F7 C70 F7A 47.7(7) . . ?
F8 C70 F7A 81.8(7) . . ?
F9 C70 F7A 143.2(8) . . ?
C67 C70 F7A 100.7(8) . . ?
C76 C71 C72 115.1(4) . . ?
C76 C71 B1 120.6(4) . . ?
C72 C71 B1 123.9(4) . . ?
C73 C72 C71 122.0(5) . . ?
C74 C73 C72 121.5(5) . . ?
C74 C73 C77 119.9(5) . . ?
C72 C73 C77 118.6(5) . . ?
C75 C74 C73 118.0(5) . . ?
C74 C75 C76 120.6(5) . . ?
C74 C75 C78 120.5(5) . . ?
C76 C75 C78 118.9(5) . . ?
C75 C76 C71 122.8(4) . . ?
F22 C77 F24 108.0(6) . . ?
F22 C77 F23 106.7(6) . . ?
F24 C77 F23 104.7(5) . . ?
F22 C77 C73 112.7(5) . . ?
F24 C77 C73 111.7(5) . . ?
F23 C77 C73 112.6(5) . . ?
F2 C78 F1 106.9(5) . . ?
F2 C78 F3 106.5(5) . . ?
F1 C78 F3 104.7(5) . . ?
F2 C78 C75 113.8(5) . . ?
F1 C78 C75 112.9(5) . . ?
F3 C78 C75 111.4(5) . . ?
C90 O1 C90 179.997(4) . 3_676 ?
C90 O1 C90A 46.3(6) . . ?
C90 O1 C90A 133.7(6) 3_676 . ?
C90 O1 C90A 133.7(6) . 3_676 ?
C90 O1 C90A 46.3(6) 3_676 3_676 ?
C90A O1 C90A 180.0(10) . 3_676 ?
C91 C90 O1 145.1(12) . . ?
C91A C90A O1 145.1(14) . . ?
C4 Si2 C32 110.4(3) . . ?
C4 Si2 C36 107.7(3) . . ?
C32 Si2 C36 114.4(3) . . ?
C4 Si2 C29 107.3(3) . . ?
C32 Si2 C29 107.3(3) . . ?
C36 Si2 C29 109.6(3) . . ?
C30 C29 C31 110.4(5) . . ?
C30 C29 Si2 111.1(4) . . ?
C31 C29 Si2 115.8(4) . . ?
C33 C32 C34 108.3(6) . . ?
C33 C32 Si2 112.1(4) . . ?
C34 C32 Si2 114.9(5) . . ?
C35 C36 C37 109.0(5) . . ?
C35 C36 Si2 113.6(4) . . ?
C37 C36 Si2 114.2(4) . . ?
C26 P5 C25 100.7(3) . . ?
C26 P5 C17 99.1(3) . . ?
C25 P5 C17 100.4(3) . . ?
C26 P5 Cr2 121.4(2) . . ?
C25 P5 Cr2 121.8(2) . . ?
C17 P5 Cr2 109.4(2) . . ?
C22 P7 C21 103.0(3) . . ?
C22 P7 C19 99.1(3) . . ?
C21 P7 C19 101.2(3) . . ?
C22 P7 Cr2 122.0(2) . . ?
C21 P7 Cr2 119.5(2) . . ?
C19 P7 Cr2 108.4(2) . . ?
C28 P6 C27 101.6(3) . . ?
C28 P6 C18 99.7(3) . . ?
C27 P6 C18 100.5(3) . . ?
C28 P6 Cr2 123.3(2) . . ?
C27 P6 Cr2 118.5(2) . . ?
C18 P6 Cr2 109.50(19) . . ?
C23 P8 C20 102.5(3) . . ?
C23 P8 C24 99.3(3) . . ?
C20 P8 C24 99.4(3) . . ?
C23 P8 Cr2 119.5(2) . . ?
C20 P8 Cr2 110.7(2) . . ?
C24 P8 Cr2 122.2(2) . . ?
C18 C17 P5 109.1(4) . . ?
C17 C18 P6 109.0(4) . . ?
C20 C19 P7 110.1(4) . . ?
C19 C20 P8 105.6(4) . . ?
C88 C87 O2 86.6(14) . . ?
C86 O2 C87 111.4(12) . . ?
O2 C86 C85 111.9(16) . . ?
C87A O2A C86A 92.5(13) . . ?
C85A C86A O2A 92.2(15) . . ?
C88A C87A O2A 133(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C55 1.634(7) . ?
B1 C71 1.639(7) . ?
B1 C47 1.642(7) . ?
B1 C63 1.651(7) . ?
Cr1 N1 1.852(4) . ?
Cr1 C1 2.055(5) . ?
Cr1 P4 2.3422(15) . ?
Cr1 P3 2.3424(15) . ?
Cr1 P1 2.3466(14) . ?
Cr1 P2 2.3572(15) . ?
Cr2 N2 1.861(4) . ?
Cr2 C3 2.045(5) . ?
Cr2 P6 2.3435(15) . ?
Cr2 P7 2.3477(17) . ?
Cr2 P8 2.3526(16) . ?
Cr2 P5 2.3708(16) . ?
P1 C9 1.825(5) . ?
P1 C10 1.825(6) . ?
P1 C7 1.845(5) . ?
P2 C11 1.817(6) . ?
P2 C12 1.822(5) . ?
P2 C8 1.842(5) . ?
P3 C14 1.815(6) . ?
P3 C13 1.816(6) . ?
P3 C5 1.861(7) . ?
P4 C15 1.824(6) . ?
P4 C16 1.828(6) . ?
P4 C6 1.838(6) . ?
Si1 C2 1.838(5) . ?
Si1 C42 1.879(5) . ?
Si1 C39 1.880(6) . ?
Si1 C45 1.911(6) . ?
N1 N2 1.196(5) . ?
F1 C78 1.336(7) . ?
F2 C78 1.333(7) . ?
F3 C78 1.354(7) . ?
F4 C69 1.340(6) . ?
F5 C69 1.345(6) . ?
F6 C69 1.324(6) . ?
F8 C70 1.281(7) . ?
F10 C54 1.331(7) . ?
F11 C54 1.330(8) . ?
F12 C54 1.337(7) . ?
F16 C61 1.298(7) . ?
F17 C61 1.315(6) . ?
F18 C61 1.336(7) . ?
F19 C62 1.314(7) . ?
F20 C62 1.316(7) . ?
F21 C62 1.298(7) . ?
F22 C77 1.307(7) . ?
F23 C77 1.330(8) . ?
F24 C77 1.320(7) . ?
C1 C2 1.224(7) . ?
C3 C4 1.217(7) . ?
C4 Si2 1.853(6) . ?
C5 C6 1.520(9) . ?
C7 C8 1.517(8) . ?
C38 C39 1.501(9) . ?
C39 C40 1.548(8) . ?
C41 C42 1.520(9) . ?
C42 C43 1.530(9) . ?
C44 C45 1.524(9) . ?
C45 C46 1.541(8) . ?
C47 C48 1.392(7) . ?
C47 C52 1.404(7) . ?
C48 C49 1.404(7) . ?
C49 C50 1.379(8) . ?
C49 C53 1.469(8) . ?
C50 C51 1.384(8) . ?
C51 C52 1.378(7) . ?
C51 C54 1.502(8) . ?
C53 F15A 1.254(17) . ?
C53 F14 1.262(9) . ?
C53 F13A 1.274(14) . ?
C53 F13 1.336(9) . ?
C53 F14A 1.415(12) . ?
C53 F15 1.478(12) . ?
C55 C56 1.401(7) . ?
C55 C60 1.407(7) . ?
C56 C57 1.389(7) . ?
C57 C58 1.378(7) . ?
C57 C61 1.506(7) . ?
C58 C59 1.386(7) . ?
C59 C60 1.390(7) . ?
C59 C62 1.482(7) . ?
C63 C68 1.392(7) . ?
C63 C64 1.395(7) . ?
C64 C65 1.388(7) . ?
C65 C66 1.386(7) . ?
C65 C69 1.487(7) . ?
C66 C67 1.385(8) . ?
C67 C68 1.394(7) . ?
C67 C70 1.508(8) . ?
C70 F9A 1.17(2) . ?
C70 F7 1.281(9) . ?
C70 F9 1.403(10) . ?
C70 F7A 1.667(18) . ?
C71 C76 1.403(7) . ?
C71 C72 1.404(7) . ?
C72 C73 1.384(7) . ?
C73 C74 1.381(7) . ?
C73 C77 1.512(8) . ?
C74 C75 1.381(7) . ?
C75 C76 1.387(7) . ?
C75 C78 1.483(8) . ?
O1 C90 1.359(11) . ?
O1 C90 1.359(11) 3_676 ?
O1 C90A 1.390(13) . ?
O1 C90A 1.390(13) 3_676 ?
C90 C91 1.35(3) . ?
C90A C91A 1.14(2) . ?
Si2 C32 1.872(6) . ?
Si2 C36 1.874(6) . ?
Si2 C29 1.914(6) . ?
C29 C30 1.524(8) . ?
C29 C31 1.546(8) . ?
C32 C33 1.501(9) . ?
C32 C34 1.531(9) . ?
C35 C36 1.533(8) . ?
C36 C37 1.567(9) . ?
P5 C26 1.808(6) . ?
P5 C25 1.814(6) . ?
P5 C17 1.870(6) . ?
P7 C22 1.807(6) . ?
P7 C21 1.808(6) . ?
P7 C19 1.891(7) . ?
P6 C28 1.813(6) . ?
P6 C27 1.813(6) . ?
P6 C18 1.851(6) . ?
P8 C23 1.813(6) . ?
P8 C20 1.834(6) . ?
P8 C24 1.850(7) . ?
C17 C18 1.525(9) . ?
C19 C20 1.537(9) . ?
C87 C88 1.605(17) . ?
C87 O2 1.91(2) . ?
O2 C86 1.258(19) . ?
C85 C86 1.44(2) . ?
O2A C87A 1.57(3) . ?
O2A C86A 1.72(3) . ?
C86A C85A 1.523(17) . ?
C88A C87A 1.05(2) . ?
