#------------------------------------------------------------------------------
#$Date: 2015-10-12 16:39:54 +0300 (Mon, 12 Oct 2015) $
#$Revision: 165893 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/79/7117921.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_7117921
loop_
_publ_author_name
'Eser S. Akturk'
'Glenn P. A. Yap'
'Klaus H. Theopold'
_publ_section_title
;
 Mechanism-based design of labile precursors for chromium(I) chemistry
;
_journal_name_full               Chem.Commun.
_journal_page_first              15402
_journal_paper_doi               10.1039/C5cc05993C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C32 H58 B Cr N6 Si2'
_chemical_formula_weight         645.83
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   other
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-04-07 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                97.804(3)
_cell_angle_beta                 91.134(3)
_cell_angle_gamma                90.927(4)
_cell_formula_units_Z            4
_cell_length_a                   13.129(3)
_cell_length_b                   16.903(4)
_cell_length_c                   17.292(4)
_cell_measurement_reflns_used    981
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.42
_cell_volume                     3800.5(15)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48008
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.345
_diffrn_reflns_theta_min         1.552
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_T_max  0.9810
_exptl_absorpt_correction_T_min  0.9306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         18864
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0664P)²+1.6050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1350
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                15536
_reflns_number_total             18864
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc05993c2.cif
_cod_data_source_block           kla0138a
_cod_original_cell_volume        3800.2(16)
_cod_database_code               7117921
_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. 
;
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.981
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.69804(2) 0.76436(2) 0.99681(2) 0.02884(7) Uani 1 1 d . . . . .
Cr2 Cr 0.74245(2) 0.27591(2) 0.47529(2) 0.03071(7) Uani 1 1 d . . . . .
B1 B 0.72332(17) 0.94055(13) 1.02678(13) 0.0359(4) Uani 1 1 d . . . . .
H1B H 0.7333(17) 1.0074(13) 1.0352(13) 0.043 Uiso 1 1 d . U . . .
B2 B 0.53465(15) 0.31785(12) 0.52508(12) 0.0327(4) Uani 1 1 d . . . . .
H2B H 0.4593(17) 0.3311(13) 0.5438(12) 0.039 Uiso 1 1 d . U . . .
N1 N 0.58074(11) 0.84177(9) 1.03642(9) 0.0323(3) Uani 1 1 d . . . . .
N2 N 0.61328(12) 0.92033(9) 1.04858(9) 0.0331(3) Uani 1 1 d . . . . .
N3 N 0.69635(12) 0.83759(9) 0.90360(9) 0.0335(3) Uani 1 1 d . . . . .
N4 N 0.73853(12) 0.90941(9) 0.93862(9) 0.0342(3) Uani 1 1 d . . . . .
N5 N 0.77671(12) 0.82553(10) 1.09844(9) 0.0356(3) Uani 1 1 d . . . . .
N6 N 0.79548(12) 0.90256(10) 1.08342(9) 0.0375(3) Uani 1 1 d . . . . .
N7 N 0.64618(11) 0.34855(9) 0.41628(9) 0.0340(3) Uani 1 1 d . . . . .
N8 N 0.55496(11) 0.36021(9) 0.45304(9) 0.0321(3) Uani 1 1 d . . . . .
N9 N 0.71443(11) 0.36804(9) 0.57110(9) 0.0319(3) Uani 1 1 d . . . . .
N10 N 0.61581(11) 0.34906(9) 0.58996(9) 0.0326(3) Uani 1 1 d . . . . .
N11 N 0.61769(12) 0.19310(9) 0.45407(9) 0.0344(3) Uani 1 1 d . . . . .
N12 N 0.53836(11) 0.22637(9) 0.49776(9) 0.0338(3) Uani 1 1 d . . . . .
Si1 Si 0.72125(5) 0.54505(3) 0.95596(4) 0.04263(13) Uani 1 1 d . . . . .
Si2 Si 0.96096(4) 0.72163(4) 0.93398(4) 0.04086(13) Uani 1 1 d . . . . .
Si3 Si 1.00376(4) 0.19736(4) 0.45417(4) 0.04366(13) Uani 1 1 d . . . . .
Si4 Si 0.79154(4) 0.15476(3) 0.63506(3) 0.03923(12) Uani 1 1 d . . . . .
C1 C 0.48692(14) 0.83900(11) 1.06505(10) 0.0343(4) Uani 1 1 d . . . . .
C2 C 0.45973(15) 0.91616(12) 1.09726(11) 0.0391(4) Uani 1 1 d . . . . .
H2A H 0.3976 0.9313 1.1219 0.047 Uiso 1 1 calc R U . . .
C3 C 0.54055(15) 0.96556(11) 1.08621(11) 0.0358(4) Uani 1 1 d . . . . .
C4 C 0.42461(14) 0.76239(12) 1.05758(12) 0.0415(4) Uani 1 1 d D U . . .
C5 C 0.4771(10) 0.6923(8) 1.0091(7) 0.0598(13) Uani 0.293(7) 1 d D U P A 1
H5A H 0.4349 0.6438 1.0079 0.090 Uiso 0.293(7) 1 calc R U P A 1
H5B H 0.5439 0.6842 1.0327 0.090 Uiso 0.293(7) 1 calc R U P A 1
H5C H 0.4858 0.7043 0.9557 0.090 Uiso 0.293(7) 1 calc R U P A 1
C6 C 0.3175(7) 0.7690(7) 1.0269(8) 0.0661(13) Uani 0.293(7) 1 d D U P A 1
H6A H 0.3194 0.7839 0.9740 0.099 Uiso 0.293(7) 1 calc R U P A 1
H6B H 0.2818 0.8100 1.0611 0.099 Uiso 0.293(7) 1 calc R U P A 1
H6C H 0.2816 0.7175 1.0254 0.099 Uiso 0.293(7) 1 calc R U P A 1
C7 C 0.4165(11) 0.7383(9) 1.1421(5) 0.0833(18) Uani 0.293(7) 1 d D U P A 1
H7A H 0.3935 0.7841 1.1780 0.125 Uiso 0.293(7) 1 calc R U P A 1
H7B H 0.4835 0.7220 1.1596 0.125 Uiso 0.293(7) 1 calc R U P A 1
H7C H 0.3675 0.6938 1.1412 0.125 Uiso 0.293(7) 1 calc R U P A 1
C5' C 0.4914(3) 0.6903(3) 1.0418(4) 0.0598(13) Uani 0.707(7) 1 d D . P A 2
H5'1 H 0.4486 0.6418 1.0322 0.090 Uiso 0.707(7) 1 calc R U P A 2
H5'2 H 0.5365 0.6875 1.0872 0.090 Uiso 0.707(7) 1 calc R U P A 2
H5'3 H 0.5326 0.6949 0.9959 0.090 Uiso 0.707(7) 1 calc R U P A 2
C6' C 0.3489(4) 0.7638(3) 0.9878(3) 0.0661(13) Uani 0.707(7) 1 d D . P A 2
H6'1 H 0.3021 0.7176 0.9844 0.099 Uiso 0.707(7) 1 calc R U P A 2
H6'2 H 0.3868 0.7615 0.9393 0.099 Uiso 0.707(7) 1 calc R U P A 2
H6'3 H 0.3100 0.8131 0.9955 0.099 Uiso 0.707(7) 1 calc R U P A 2
C7' C 0.3640(5) 0.7602(3) 1.1315(3) 0.0833(18) Uani 0.707(7) 1 d D . P A 2
H7'1 H 0.3234 0.7105 1.1268 0.125 Uiso 0.707(7) 1 calc R U P A 2
H7'2 H 0.3186 0.8059 1.1387 0.125 Uiso 0.707(7) 1 calc R U P A 2
H7'3 H 0.4110 0.7627 1.1766 0.125 Uiso 0.707(7) 1 calc R U P A 2
C8 C 0.55245(18) 1.05360(12) 1.10928(13) 0.0453(5) Uani 1 1 d . . . . .
H8A H 0.5702 1.0789 1.0635 0.068 Uiso 1 1 calc R U . . .
H8B H 0.6067 1.0646 1.1493 0.068 Uiso 1 1 calc R U . . .
H8C H 0.4883 1.0752 1.1302 0.068 Uiso 1 1 calc R U . . .
C9 C 0.70117(14) 0.83728(11) 0.82670(11) 0.0341(4) Uani 1 1 d . . . . .
C10 C 0.74899(16) 0.90790(12) 0.81083(12) 0.0417(4) Uani 1 1 d . . . . .
H10A H 0.7627 0.9226 0.7609 0.050 Uiso 1 1 calc R U . . .
C11 C 0.77204(15) 0.95163(11) 0.88217(12) 0.0385(4) Uani 1 1 d . . . . .
C12 C 0.65466(16) 0.77057(12) 0.76842(11) 0.0409(4) Uani 1 1 d D U . . .
C13 C 0.5650(3) 0.7321(2) 0.8095(2) 0.0601(9) Uani 0.661(3) 1 d D U P B 1
H13A H 0.5917 0.7090 0.8546 0.090 Uiso 0.661(3) 1 calc R U P B 1
H13B H 0.5315 0.6901 0.7726 0.090 Uiso 0.661(3) 1 calc R U P B 1
H13C H 0.5155 0.7732 0.8271 0.090 Uiso 0.661(3) 1 calc R U P B 1
C14 C 0.7326(3) 0.7055(2) 0.7483(2) 0.0612(9) Uani 0.661(3) 1 d D U P B 1
H14A H 0.7576 0.6869 0.7964 0.092 Uiso 0.661(3) 1 calc R U P B 1
H14B H 0.7898 0.7271 0.7217 0.092 Uiso 0.661(3) 1 calc R U P B 1
H14C H 0.7006 0.6607 0.7140 0.092 Uiso 0.661(3) 1 calc R U P B 1
C15 C 0.6160(4) 0.8030(2) 0.6984(2) 0.0702(11) Uani 0.661(3) 1 d D U P B 1
H15A H 0.5716 0.8480 0.7144 0.105 Uiso 0.661(3) 1 calc R U P B 1
H15B H 0.5773 0.7612 0.6647 0.105 Uiso 0.661(3) 1 calc R U P B 1
H15C H 0.6735 0.8212 0.6697 0.105 Uiso 0.661(3) 1 calc R U P B 1
C13' C 0.7146(6) 0.7661(5) 0.6879(4) 0.0601(9) Uani 0.339(3) 1 d D . P B 2
H13D H 0.7863 0.7543 0.6971 0.090 Uiso 0.339(3) 1 calc R U P B 2
H13E H 0.7100 0.8174 0.6677 0.090 Uiso 0.339(3) 1 calc R U P B 2
H13F H 0.6841 0.7238 0.6496 0.090 Uiso 0.339(3) 1 calc R U P B 2
C14' C 0.5454(5) 0.7927(5) 0.7430(4) 0.0612(9) Uani 0.339(3) 1 d D . P B 2
H14D H 0.4993 0.7916 0.7867 0.092 Uiso 0.339(3) 1 calc R U P B 2
H14E H 0.5212 0.7541 0.6987 0.092 Uiso 0.339(3) 1 calc R U P B 2
H14F H 0.5470 0.8464 0.7276 0.092 Uiso 0.339(3) 1 calc R U P B 2
C15' C 0.6536(7) 0.6897(4) 0.7917(4) 0.0702(11) Uani 0.339(3) 1 d D . P B 2
H15D H 0.6144 0.6898 0.8393 0.105 Uiso 0.339(3) 1 calc R U P B 2
H15E H 0.7236 0.6737 0.8014 0.105 Uiso 0.339(3) 1 calc R U P B 2
H15F H 0.6220 0.6519 0.7497 0.105 Uiso 0.339(3) 1 calc R U P B 2
C16 C 0.82565(18) 1.03088(13) 0.89970(15) 0.0524(5) Uani 1 1 d . . . . .
H16A H 0.8869 1.0256 0.9317 0.079 Uiso 1 1 calc R U . . .
H16B H 0.7802 1.0694 0.9281 0.079 Uiso 1 1 calc R U . . .
H16C H 0.8450 1.0496 0.8507 0.079 Uiso 1 1 calc R U . . .
C17 C 0.82971(15) 0.81628(13) 1.16359(11) 0.0414(4) Uani 1 1 d . . . . .
C18 C 0.88385(17) 0.88785(15) 1.18976(13) 0.0507(5) Uani 1 1 d . . . . .
H18A H 0.9281 0.8977 1.2343 0.061 Uiso 1 1 calc R U . . .
C19 C 0.86065(16) 0.94036(14) 1.13891(13) 0.0459(5) Uani 1 1 d . . . . .
C20 C 0.82422(17) 0.73997(15) 1.19998(12) 0.0476(5) Uani 1 1 d . . . . .
C21 C 0.71705(19) 0.70271(17) 1.18780(15) 0.0603(6) Uani 1 1 d . . . . .
H21A H 0.6669 0.7417 1.2091 0.091 Uiso 1 1 calc R U . . .
H21B H 0.7126 0.6553 1.2146 0.091 Uiso 1 1 calc R U . . .
H21C H 0.7031 0.6873 1.1319 0.091 Uiso 1 1 calc R U . . .
C22 C 0.9022(2) 0.67996(16) 1.16368(14) 0.0580(6) Uani 1 1 d . . . . .
H22A H 0.9709 0.7037 1.1715 0.087 Uiso 1 1 calc R U . . .
H22B H 0.8872 0.6665 1.1076 0.087 Uiso 1 1 calc R U . . .
H22C H 0.8984 0.6314 1.1887 0.087 Uiso 1 1 calc R U . . .
C23 C 0.8478(2) 0.75953(19) 1.28813(13) 0.0647(7) Uani 1 1 d . . . . .
H23A H 0.7986 0.7981 1.3118 0.097 Uiso 1 1 calc R U . . .
H23B H 0.9168 0.7824 1.2963 0.097 Uiso 1 1 calc R U . . .
H23C H 0.8429 0.7105 1.3124 0.097 Uiso 1 1 calc R U . . .
C24 C 0.89615(19) 1.02495(15) 1.13950(15) 0.0587(6) Uani 1 1 d . . . . .
H24A H 0.9287 1.0305 1.0900 0.088 Uiso 1 1 calc R U . . .
H24B H 0.9453 1.0394 1.1827 0.088 Uiso 1 1 calc R U . . .
H24C H 0.8377 1.0604 1.1462 0.088 Uiso 1 1 calc R U . . .
C25 C 0.75485(14) 0.65255(11) 0.96651(10) 0.0329(4) Uani 1 1 d . . . . .
C26 C 0.82738(14) 0.70259(11) 0.95774(10) 0.0331(4) Uani 1 1 d . . . . .
C27 C 0.8250(2) 0.48235(15) 0.90970(17) 0.0629(7) Uani 1 1 d . . . . .
H27A H 0.8848 0.4866 0.9449 0.094 Uiso 1 1 calc R U . . .
H27B H 0.8433 0.5010 0.8604 0.094 Uiso 1 1 calc R U . . .
H27C H 0.8015 0.4265 0.8994 0.094 Uiso 1 1 calc R U . . .
C28 C 0.60341(19) 0.52555(15) 0.89303(17) 0.0600(6) Uani 1 1 d . . . . .
H28A H 0.6141 0.5452 0.8430 0.090 Uiso 1 1 calc R U . . .
H28B H 0.5460 0.5533 0.9193 0.090 Uiso 1 1 calc R U . . .
H28C H 0.5884 0.4680 0.8839 0.090 Uiso 1 1 calc R U . . .
C29 C 0.6967(3) 0.51352(16) 1.05347(16) 0.0683(7) Uani 1 1 d . . . . .
H29A H 0.7578 0.5241 1.0870 0.103 Uiso 1 1 calc R U . . .
H29B H 0.6798 0.4563 1.0469 0.103 Uiso 1 1 calc R U . . .
H29C H 0.6397 0.5436 1.0776 0.103 Uiso 1 1 calc R U . . .
C30 C 1.0398(2) 0.6317(2) 0.9308(3) 0.1080(15) Uani 1 1 d . . . . .
H30A H 1.0297 0.6070 0.9782 0.162 Uiso 1 1 calc R U . . .
H30B H 1.1118 0.6468 0.9274 0.162 Uiso 1 1 calc R U . . .
H30C H 1.0198 0.5935 0.8849 0.162 Uiso 1 1 calc R U . . .
C31 C 1.0166(3) 0.8022(3) 1.0054(2) 0.1152(17) Uani 1 1 d . . . . .
H31A H 1.0229 0.7835 1.0566 0.173 Uiso 1 1 calc R U . . .
H31B H 0.9723 0.8486 1.0094 0.173 Uiso 1 1 calc R U . . .
H31C H 1.0841 0.8172 0.9884 0.173 Uiso 1 1 calc R U . . .
C32 C 0.9684(2) 0.7558(2) 0.8360(2) 0.0869(11) Uani 1 1 d . . . . .
H32A H 0.9272 0.8035 0.8352 0.130 Uiso 1 1 calc R U . . .
H32B H 0.9424 0.7133 0.7959 0.130 Uiso 1 1 calc R U . . .
H32C H 1.0394 0.7685 0.8255 0.130 Uiso 1 1 calc R U . . .
C33 C 0.64420(15) 0.39057(11) 0.35629(11) 0.0367(4) Uani 1 1 d . . . . .
C34 C 0.55074(16) 0.42911(12) 0.35411(12) 0.0411(4) Uani 1 1 d . . . . .
H34A H 0.5292 0.4625 0.3172 0.049 Uiso 1 1 calc R U . . .
C35 C 0.49594(14) 0.40887(11) 0.41628(11) 0.0362(4) Uani 1 1 d . . . . .
C36 C 0.73279(17) 0.39263(14) 0.30200(12) 0.0464(5) Uani 1 1 d . . . . .
C37 C 0.8240(2) 0.3492(2) 0.32969(18) 0.0759(9) Uani 1 1 d . . . . .
H37A H 0.8465 0.3750 0.3816 0.114 Uiso 1 1 calc R U . . .
H37B H 0.8796 0.3513 0.2930 0.114 Uiso 1 1 calc R U . . .
H37C H 0.8048 0.2934 0.3324 0.114 Uiso 1 1 calc R U . . .
C38 C 0.7004(3) 0.3522(3) 0.22078(17) 0.130(2) Uani 1 1 d . . . . .
H38A H 0.6463 0.3829 0.1997 0.195 Uiso 1 1 calc R U . . .
H38B H 0.6752 0.2980 0.2241 0.195 Uiso 1 1 calc R U . . .
H38C H 0.7590 0.3499 0.1864 0.195 Uiso 1 1 calc R U . . .
C39 C 0.7657(3) 0.4789(2) 0.2994(3) 0.1140(16) Uani 1 1 d . . . . .
H39A H 0.7797 0.5054 0.3526 0.171 Uiso 1 1 calc R U . . .
H39B H 0.7111 0.5067 0.2752 0.171 Uiso 1 1 calc R U . . .
H39C H 0.8274 0.4802 0.2686 0.171 Uiso 1 1 calc R U . . .
C40 C 0.39270(16) 0.43391(13) 0.44305(13) 0.0450(5) Uani 1 1 d . . . . .
H40A H 0.3978 0.4616 0.4966 0.067 Uiso 1 1 calc R U . . .
H40B H 0.3481 0.3867 0.4415 0.067 Uiso 1 1 calc R U . . .
H40C H 0.3643 0.4699 0.4087 0.067 Uiso 1 1 calc R U . . .
C41 C 0.75786(14) 0.40881(11) 0.63518(11) 0.0337(4) Uani 1 1 d . . . . .
C42 C 0.68881(15) 0.41479(12) 0.69633(11) 0.0394(4) Uani 1 1 d . . . . .
H42A H 0.7005 0.4400 0.7483 0.047 Uiso 1 1 calc R U . . .
C43 C 0.60048(15) 0.37659(12) 0.66578(11) 0.0367(4) Uani 1 1 d . . . . .
C44 C 0.86467(14) 0.44426(12) 0.63453(12) 0.0374(4) Uani 1 1 d . . . . .
C45 C 0.89853(18) 0.44758(17) 0.55167(14) 0.0570(6) Uani 1 1 d . . . . .
H45A H 0.9007 0.3933 0.5235 0.085 Uiso 1 1 calc R U . . .
H45B H 0.9665 0.4726 0.5528 0.085 Uiso 1 1 calc R U . . .
H45C H 0.8502 0.4790 0.5251 0.085 Uiso 1 1 calc R U . . .
C46 C 0.93999(17) 0.39504(15) 0.67601(17) 0.0576(6) Uani 1 1 d . . . . .
H46A H 0.9410 0.3404 0.6485 0.086 Uiso 1 1 calc R U . . .
H46B H 0.9189 0.3939 0.7299 0.086 Uiso 1 1 calc R U . . .
H46C H 1.0083 0.4193 0.6762 0.086 Uiso 1 1 calc R U . . .
C47 C 0.86475(19) 0.53000(14) 0.67782(15) 0.0546(6) Uani 1 1 d . . . . .
H47A H 0.8182 0.5624 0.6508 0.082 Uiso 1 1 calc R U . . .
H47B H 0.9338 0.5531 0.6788 0.082 Uiso 1 1 calc R U . . .
H47C H 0.8423 0.5291 0.7314 0.082 Uiso 1 1 calc R U . . .
C48 C 0.50146(17) 0.36471(15) 0.70440(13) 0.0496(5) Uani 1 1 d . . . . .
H48A H 0.4874 0.3074 0.7033 0.074 Uiso 1 1 calc R U . . .
H48B H 0.4465 0.3884 0.6765 0.074 Uiso 1 1 calc R U . . .
H48C H 0.5055 0.3905 0.7587 0.074 Uiso 1 1 calc R U . . .
C49 C 0.58923(15) 0.11798(11) 0.42663(11) 0.0368(4) Uani 1 1 d . . . . .
C50 C 0.49215(15) 0.10226(12) 0.45384(13) 0.0423(4) Uani 1 1 d . . . . .
H50A H 0.4545 0.0533 0.4438 0.051 Uiso 1 1 calc R U . . .
C51 C 0.46196(14) 0.17135(12) 0.49781(12) 0.0399(4) Uani 1 1 d . . . . .
C52 C 0.65538(16) 0.06313(12) 0.37290(12) 0.0425(4) Uani 1 1 d . . . . .
C53 C 0.70991(19) 0.11092(14) 0.31646(13) 0.0517(5) Uani 1 1 d . . . . .
H53A H 0.6595 0.1389 0.2882 0.078 Uiso 1 1 calc R U . . .
H53B H 0.7481 0.0745 0.2792 0.078 Uiso 1 1 calc R U . . .
H53C H 0.7570 0.1500 0.3459 0.078 Uiso 1 1 calc R U . . .
C54 C 0.73584(19) 0.02479(14) 0.42189(15) 0.0547(6) Uani 1 1 d . . . . .
H54A H 0.7016 -0.0028 0.4607 0.082 Uiso 1 1 calc R U . . .
H54B H 0.7818 0.0665 0.4486 0.082 Uiso 1 1 calc R U . . .
H54C H 0.7752 -0.0136 0.3875 0.082 Uiso 1 1 calc R U . . .
C55 C 0.5891(2) -0.00302(15) 0.32654(16) 0.0602(6) Uani 1 1 d . . . . .
H55A H 0.5363 0.0210 0.2969 0.090 Uiso 1 1 calc R U . . .
H55B H 0.5570 -0.0353 0.3626 0.090 Uiso 1 1 calc R U . . .
H55C H 0.6317 -0.0371 0.2904 0.090 Uiso 1 1 calc R U . . .
C56 C 0.36464(17) 0.18892(15) 0.54028(17) 0.0587(6) Uani 1 1 d . . . . .
H56A H 0.3800 0.2049 0.5960 0.088 Uiso 1 1 calc R U . . .
H56B H 0.3206 0.1410 0.5336 0.088 Uiso 1 1 calc R U . . .
H56C H 0.3297 0.2323 0.5191 0.088 Uiso 1 1 calc R U . . .
C57 C 0.87585(14) 0.21932(11) 0.49367(11) 0.0346(4) Uani 1 1 d . . . . .
C58 C 0.81649(14) 0.20569(11) 0.54893(11) 0.0344(4) Uani 1 1 d . . . . .
C59 C 0.9928(2) 0.1474(2) 0.35071(14) 0.0674(7) Uani 1 1 d . . . . .
H59A H 0.9575 0.1825 0.3188 0.101 Uiso 1 1 calc R U . . .
H59B H 0.9542 0.0971 0.3488 0.101 Uiso 1 1 calc R U . . .
H59C H 1.0611 0.1365 0.3304 0.101 Uiso 1 1 calc R U . . .
C60 C 1.0727(2) 0.12762(16) 0.51118(16) 0.0609(6) Uani 1 1 d . . . . .
H60A H 1.0774 0.1508 0.5663 0.091 Uiso 1 1 calc R U . . .
H60B H 1.1414 0.1191 0.4909 0.091 Uiso 1 1 calc R U . . .
H60C H 1.0355 0.0764 0.5062 0.091 Uiso 1 1 calc R U . . .
C61 C 1.0811(2) 0.29169(18) 0.4598(2) 0.0803(9) Uani 1 1 d . . . . .
H61A H 1.0855 0.3175 0.5141 0.120 Uiso 1 1 calc R U . . .
H61B H 1.0486 0.3277 0.4273 0.120 Uiso 1 1 calc R U . . .
H61C H 1.1497 0.2794 0.4410 0.120 Uiso 1 1 calc R U . . .
C62 C 0.8617(3) 0.05915(17) 0.63259(17) 0.0791(10) Uani 1 1 d . . . . .
H62A H 0.8377 0.0216 0.5875 0.119 Uiso 1 1 calc R U . . .
H62B H 0.8492 0.0361 0.6806 0.119 Uiso 1 1 calc R U . . .
H62C H 0.9348 0.0696 0.6284 0.119 Uiso 1 1 calc R U . . .
C63 C 0.65242(19) 0.13291(18) 0.64110(15) 0.0627(7) Uani 1 1 d . . . . .
H63A H 0.6153 0.1831 0.6474 0.094 Uiso 1 1 calc R U . . .
H63B H 0.6402 0.1046 0.6860 0.094 Uiso 1 1 calc R U . . .
H63C H 0.6287 0.0996 0.5931 0.094 Uiso 1 1 calc R U . . .
C64 C 0.83149(19) 0.21805(15) 0.72729(13) 0.0532(5) Uani 1 1 d . . . . .
H64A H 0.7928 0.2675 0.7330 0.080 Uiso 1 1 calc R U . . .
H64B H 0.9044 0.2310 0.7260 0.080 Uiso 1 1 calc R U . . .
H64C H 0.8184 0.1891 0.7716 0.080 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'
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'
Si Si 0.0817 0.0704 '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'
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
C25 Cr1 C26 36.32(7) . .
C25 Cr1 N1 152.01(7) . .
C26 Cr1 N1 171.66(7) . .
C25 Cr1 N5 110.97(7) . .
C26 Cr1 N5 92.88(7) . .
N1 Cr1 N5 82.36(6) . .
C25 Cr1 N3 114.40(7) . .
C26 Cr1 N3 94.28(7) . .
N1 Cr1 N3 81.09(6) . .
N5 Cr1 N3 110.54(6) . .
C57 Cr2 C58 36.21(7) . .
C57 Cr2 N7 154.26(7) . .
C58 Cr2 N7 169.42(7) . .
C57 Cr2 N11 111.45(7) . .
C58 Cr2 N11 92.27(7) . .
N7 Cr2 N11 82.94(6) . .
C57 Cr2 N9 110.74(7) . .
C58 Cr2 N9 91.94(7) . .
N7 Cr2 N9 81.19(6) . .
N11 Cr2 N9 111.84(6) . .
N2 B1 N6 106.69(16) . .
N2 B1 N4 108.94(15) . .
N6 B1 N4 114.13(16) . .
N8 B2 N12 107.21(15) . .
N8 B2 N10 108.09(14) . .
N12 B2 N10 113.98(15) . .
C1 N1 N2 107.19(14) . .
C1 N1 Cr1 139.75(13) . .
N2 N1 Cr1 112.10(11) . .
C3 N2 N1 109.41(15) . .
C3 N2 B1 131.75(16) . .
N1 N2 B1 118.49(14) . .
C9 N3 N4 107.18(15) . .
C9 N3 Cr1 145.00(13) . .
N4 N3 Cr1 103.26(11) . .
C11 N4 N3 108.97(15) . .
C11 N4 B1 127.61(16) . .
N3 N4 B1 121.92(14) . .
C17 N5 N6 107.12(16) . .
C17 N5 Cr1 144.92(15) . .
N6 N5 Cr1 106.45(11) . .
C19 N6 N5 109.48(17) . .
C19 N6 B1 128.07(18) . .
N5 N6 B1 119.85(14) . .
C33 N7 N8 106.91(15) . .
C33 N7 Cr2 141.87(13) . .
N8 N7 Cr2 111.15(11) . .
C35 N8 N7 110.38(15) . .
C35 N8 B2 130.87(16) . .
N7 N8 B2 118.74(14) . .
C41 N9 N10 106.92(14) . .
C41 N9 Cr2 142.68(12) . .
N10 N9 Cr2 101.52(10) . .
C43 N10 N9 109.33(15) . .
C43 N10 B2 128.25(15) . .
N9 N10 B2 121.11(14) . .
C49 N11 N12 106.96(15) . .
C49 N11 Cr2 145.50(14) . .
N12 N11 Cr2 106.22(11) . .
C51 N12 N11 109.53(16) . .
C51 N12 B2 127.85(16) . .
N11 N12 B2 121.40(14) . .
C25 Si1 C27 111.77(11) . .
C25 Si1 C29 110.46(10) . .
C27 Si1 C29 108.09(14) . .
C25 Si1 C28 109.25(10) . .
C27 Si1 C28 108.26(12) . .
C29 Si1 C28 108.93(14) . .
C31 Si2 C26 109.88(12) . .
C31 Si2 C30 109.7(2) . .
C26 Si2 C30 112.72(12) . .
C31 Si2 C32 107.1(2) . .
C26 Si2 C32 110.45(12) . .
C30 Si2 C32 106.86(18) . .
C57 Si3 C61 109.85(11) . .
C57 Si3 C60 111.04(11) . .
C61 Si3 C60 108.17(15) . .
C57 Si3 C59 110.36(11) . .
C61 Si3 C59 110.32(16) . .
C60 Si3 C59 107.05(13) . .
C58 Si4 C64 111.51(10) . .
C58 Si4 C63 110.09(10) . .
C64 Si4 C63 107.30(12) . .
C58 Si4 C62 112.52(11) . .
C64 Si4 C62 106.55(14) . .
C63 Si4 C62 108.64(16) . .
N1 C1 C2 109.07(17) . .
N1 C1 C4 121.93(16) . .
C2 C1 C4 128.95(17) . .
C3 C2 C1 106.42(17) . .
N2 C3 C2 107.89(17) . .
N2 C3 C8 123.05(18) . .
C2 C3 C8 129.06(18) . .
C6 C4 C1 114.5(5) . .
C1 C4 C5' 111.2(2) . .
C1 C4 C7' 109.3(3) . .
C5' C4 C7' 111.2(3) . .
C6 C4 C5 109.5(6) . .
C1 C4 C5 112.8(6) . .
C1 C4 C6' 107.0(2) . .
C5' C4 C6' 109.3(3) . .
C7' C4 C6' 108.7(3) . .
C6 C4 C7 107.0(6) . .
C1 C4 C7 106.9(5) . .
C5 C4 C7 105.5(6) . .
N3 C9 C10 109.70(17) . .
N3 C9 C12 122.59(17) . .
C10 C9 C12 127.61(17) . .
C11 C10 C9 106.10(17) . .
N4 C11 C10 108.01(17) . .
N4 C11 C16 123.13(19) . .
C10 C11 C16 128.85(19) . .
C15' C12 C9 116.8(3) . .
C15 C12 C9 110.1(2) . .
C15 C12 C14 112.2(3) . .
C9 C12 C14 109.8(2) . .
C15' C12 C14' 110.1(5) . .
C9 C12 C14' 110.4(3) . .
C15 C12 C13 110.1(3) . .
C9 C12 C13 107.47(19) . .
C14 C12 C13 106.9(3) . .
C15' C12 C13' 107.5(4) . .
C9 C12 C13' 109.1(3) . .
C14' C12 C13' 101.9(4) . .
N5 C17 C18 108.7(2) . .
N5 C17 C20 122.15(18) . .
C18 C17 C20 129.10(19) . .
C19 C18 C17 106.92(18) . .
N6 C19 C18 107.75(19) . .
N6 C19 C24 122.8(2) . .
C18 C19 C24 129.4(2) . .
C17 C20 C21 109.83(18) . .
C17 C20 C22 110.77(19) . .
C21 C20 C22 109.3(2) . .
C17 C20 C23 108.9(2) . .
C21 C20 C23 109.1(2) . .
C22 C20 C23 108.88(19) . .
C26 C25 Si1 143.38(15) . .
C26 C25 Cr1 73.34(12) . .
Si1 C25 Cr1 143.26(10) . .
C25 C26 Si2 149.38(16) . .
C25 C26 Cr1 70.34(11) . .
Si2 C26 Cr1 140.20(10) . .
N7 C33 C34 109.31(17) . .
N7 C33 C36 122.15(18) . .
C34 C33 C36 128.54(18) . .
C35 C34 C33 106.46(17) . .
N8 C35 C34 106.94(17) . .
N8 C35 C40 123.21(18) . .
C34 C35 C40 129.85(18) . .
C33 C36 C37 111.66(18) . .
C33 C36 C39 109.4(2) . .
C37 C36 C39 107.7(3) . .
C33 C36 C38 109.2(2) . .
C37 C36 C38 108.4(3) . .
C39 C36 C38 110.5(3) . .
N9 C41 C42 109.60(16) . .
N9 C41 C44 121.53(17) . .
C42 C41 C44 128.81(17) . .
C43 C42 C41 106.08(17) . .
N10 C43 C42 108.05(16) . .
N10 C43 C48 122.40(18) . .
C42 C43 C48 129.55(18) . .
C45 C44 C41 110.99(16) . .
C45 C44 C46 109.5(2) . .
C41 C44 C46 110.41(16) . .
C45 C44 C47 108.28(18) . .
C41 C44 C47 108.73(17) . .
C46 C44 C47 108.87(19) . .
N11 C49 C50 109.25(18) . .
N11 C49 C52 122.38(17) . .
C50 C49 C52 128.36(18) . .
C51 C50 C49 106.63(17) . .
N12 C51 C50 107.62(17) . .
N12 C51 C56 122.68(19) . .
C50 C51 C56 129.70(18) . .
C49 C52 C53 109.85(17) . .
C49 C52 C55 109.73(18) . .
C53 C52 C55 109.57(19) . .
C49 C52 C54 109.58(18) . .
C53 C52 C54 109.02(19) . .
C55 C52 C54 109.07(19) . .
C58 C57 Si3 142.54(15) . .
C58 C57 Cr2 73.69(12) . .
Si3 C57 Cr2 143.74(11) . .
C57 C58 Si4 149.48(16) . .
C57 C58 Cr2 70.10(11) . .
Si4 C58 Cr2 140.25(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 C25 2.0480(19) .
Cr1 C26 2.0835(18) .
Cr1 N1 2.1015(15) .
Cr1 N5 2.1504(16) .
Cr1 N3 2.1614(16) .
Cr2 C57 2.0488(18) .
Cr2 C58 2.0913(18) .
Cr2 N7 2.1179(16) .
Cr2 N11 2.1305(16) .
Cr2 N9 2.1557(16) .
B1 N2 1.545(3) .
B1 N6 1.557(3) .
B1 N4 1.562(3) .
B2 N8 1.544(2) .
B2 N12 1.556(3) .
B2 N10 1.564(3) .
N1 C1 1.339(2) .
N1 N2 1.375(2) .
N2 C3 1.354(2) .
N3 C9 1.332(2) .
N3 N4 1.383(2) .
N4 C11 1.361(2) .
N5 C17 1.341(2) .
N5 N6 1.381(2) .
N6 C19 1.358(2) .
N7 C33 1.335(2) .
N7 N8 1.371(2) .
N8 C35 1.351(2) .
N9 C41 1.335(2) .
N9 N10 1.385(2) .
N10 C43 1.350(2) .
N11 C49 1.338(2) .
N11 N12 1.381(2) .
N12 C51 1.357(2) .
Si1 C25 1.8467(19) .
Si1 C27 1.865(3) .
Si1 C29 1.868(3) .
Si1 C28 1.872(3) .
Si2 C31 1.841(3) .
Si2 C26 1.8424(19) .
Si2 C30 1.848(3) .
Si2 C32 1.866(3) .
Si3 C57 1.8495(19) .
Si3 C61 1.866(3) .
Si3 C60 1.870(3) .
Si3 C59 1.873(3) .
Si4 C58 1.8506(19) .
Si4 C64 1.857(2) .
Si4 C63 1.865(2) .
Si4 C62 1.869(3) .
C1 C2 1.402(3) .
C1 C4 1.510(3) .
C2 C3 1.372(3) .
C3 C8 1.492(3) .
C4 C6 1.504(8) .
C4 C5' 1.511(4) .
C4 C7' 1.523(4) .
C4 C5 1.536(9) .
C4 C6' 1.551(4) .
C4 C7 1.574(9) .
C9 C10 1.402(3) .
C9 C12 1.518(3) .
C10 C11 1.375(3) .
C11 C16 1.494(3) .
C12 C15' 1.476(7) .
C12 C15 1.479(4) .
C12 C14 1.525(4) .
C12 C14' 1.558(7) .
C12 C13 1.564(4) .
C12 C13' 1.607(6) .
C17 C18 1.409(3) .
C17 C20 1.511(3) .
C18 C19 1.365(3) .
C19 C24 1.495(3) .
C20 C21 1.531(3) .
C20 C22 1.536(3) .
C20 C23 1.539(3) .
C25 C26 1.288(3) .
C33 C34 1.401(3) .
C33 C36 1.512(3) .
C34 C35 1.383(3) .
C35 C40 1.490(3) .
C36 C37 1.517(4) .
C36 C39 1.521(4) .
C36 C38 1.525(4) .
C41 C42 1.401(3) .
C41 C44 1.517(3) .
C42 C43 1.378(3) .
C43 C48 1.496(3) .
C44 C45 1.517(3) .
C44 C46 1.531(3) .
C44 C47 1.538(3) .
C49 C50 1.401(3) .
C49 C52 1.517(3) .
C50 C51 1.373(3) .
C51 C56 1.500(3) .
C52 C53 1.530(3) .
C52 C55 1.532(3) .
C52 C54 1.546(3) .
C57 C58 1.287(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 N1 N2 C3 1.4(2) . . . .
Cr1 N1 N2 C3 -169.70(12) . . . .
C1 N1 N2 B1 175.38(16) . . . .
Cr1 N1 N2 B1 4.30(19) . . . .
N6 B1 N2 C3 106.0(2) . . . .
N4 B1 N2 C3 -130.33(19) . . . .
N6 B1 N2 N1 -66.39(19) . . . .
N4 B1 N2 N1 57.3(2) . . . .
C9 N3 N4 C11 -2.0(2) . . . .
Cr1 N3 N4 C11 160.55(13) . . . .
C9 N3 N4 B1 165.03(17) . . . .
Cr1 N3 N4 B1 -32.45(19) . . . .
N2 B1 N4 C11 125.96(19) . . . .
N6 B1 N4 C11 -114.9(2) . . . .
N2 B1 N4 N3 -38.5(2) . . . .
N6 B1 N4 N3 80.7(2) . . . .
C17 N5 N6 C19 0.5(2) . . . .
Cr1 N5 N6 C19 -169.14(13) . . . .
C17 N5 N6 B1 -162.62(17) . . . .
Cr1 N5 N6 B1 27.70(18) . . . .
N2 B1 N6 C19 -115.0(2) . . . .
N4 B1 N6 C19 124.6(2) . . . .
N2 B1 N6 N5 44.7(2) . . . .
N4 B1 N6 N5 -75.7(2) . . . .
C33 N7 N8 C35 0.3(2) . . . .
Cr2 N7 N8 C35 177.87(11) . . . .
C33 N7 N8 B2 179.45(15) . . . .
Cr2 N7 N8 B2 -2.93(19) . . . .
N12 B2 N8 C35 117.9(2) . . . .
N10 B2 N8 C35 -118.84(19) . . . .
N12 B2 N8 N7 -61.14(19) . . . .
N10 B2 N8 N7 62.2(2) . . . .
C41 N9 N10 C43 -1.5(2) . . . .
Cr2 N9 N10 C43 154.06(12) . . . .
C41 N9 N10 B2 166.47(16) . . . .
Cr2 N9 N10 B2 -37.98(17) . . . .
N8 B2 N10 C43 130.60(18) . . . .
N12 B2 N10 C43 -110.3(2) . . . .
N8 B2 N10 N9 -34.9(2) . . . .
N12 B2 N10 N9 84.20(19) . . . .
C49 N11 N12 C51 0.7(2) . . . .
Cr2 N11 N12 C51 -169.66(12) . . . .
C49 N11 N12 B2 -167.57(16) . . . .
Cr2 N11 N12 B2 22.04(18) . . . .
N8 B2 N12 C51 -117.11(19) . . . .
N10 B2 N12 C51 123.31(19) . . . .
N8 B2 N12 N11 48.9(2) . . . .
N10 B2 N12 N11 -70.7(2) . . . .
N2 N1 C1 C2 -1.2(2) . . . .
Cr1 N1 C1 C2 165.98(15) . . . .
N2 N1 C1 C4 176.34(16) . . . .
Cr1 N1 C1 C4 -16.5(3) . . . .
N1 C1 C2 C3 0.6(2) . . . .
C4 C1 C2 C3 -176.74(19) . . . .
N1 N2 C3 C2 -1.0(2) . . . .
B1 N2 C3 C2 -173.97(19) . . . .
N1 N2 C3 C8 179.14(17) . . . .
B1 N2 C3 C8 6.2(3) . . . .
C1 C2 C3 N2 0.3(2) . . . .
C1 C2 C3 C8 -179.88(19) . . . .
N1 C1 C4 C6 -130.6(6) . . . .
C2 C1 C4 C6 46.4(7) . . . .
N1 C1 C4 C5' 19.9(4) . . . .
C2 C1 C4 C5' -163.1(3) . . . .
N1 C1 C4 C7' 143.1(3) . . . .
C2 C1 C4 C7' -39.9(4) . . . .
N1 C1 C4 C5 -4.5(6) . . . .
C2 C1 C4 C5 172.5(6) . . . .
N1 C1 C4 C6' -99.4(3) . . . .
C2 C1 C4 C6' 77.6(3) . . . .
N1 C1 C4 C7 111.0(6) . . . .
C2 C1 C4 C7 -72.0(6) . . . .
N4 N3 C9 C10 1.6(2) . . . .
Cr1 N3 C9 C10 -147.76(19) . . . .
N4 N3 C9 C12 -175.19(16) . . . .
Cr1 N3 C9 C12 35.5(3) . . . .
N3 C9 C10 C11 -0.6(2) . . . .
C12 C9 C10 C11 175.93(19) . . . .
N3 N4 C11 C10 1.6(2) . . . .
B1 N4 C11 C10 -164.48(18) . . . .
N3 N4 C11 C16 -177.47(19) . . . .
B1 N4 C11 C16 16.5(3) . . . .
C9 C10 C11 N4 -0.6(2) . . . .
C9 C10 C11 C16 178.4(2) . . . .
N3 C9 C12 C15' -32.1(5) . . . .
C10 C9 C12 C15' 151.7(5) . . . .
N3 C9 C12 C15 146.2(3) . . . .
C10 C9 C12 C15 -30.0(3) . . . .
N3 C9 C12 C14 -89.7(3) . . . .
C10 C9 C12 C14 94.1(3) . . . .
N3 C9 C12 C14' 94.6(4) . . . .
C10 C9 C12 C14' -81.5(4) . . . .
N3 C9 C12 C13 26.3(3) . . . .
C10 C9 C12 C13 -149.9(3) . . . .
N3 C9 C12 C13' -154.2(4) . . . .
C10 C9 C12 C13' 29.7(4) . . . .
N6 N5 C17 C18 -0.8(2) . . . .
Cr1 N5 C17 C18 161.83(18) . . . .
N6 N5 C17 C20 177.34(18) . . . .
Cr1 N5 C17 C20 -20.1(3) . . . .
N5 C17 C18 C19 0.7(2) . . . .
C20 C17 C18 C19 -177.2(2) . . . .
N5 N6 C19 C18 -0.1(2) . . . .
B1 N6 C19 C18 161.31(19) . . . .
N5 N6 C19 C24 -179.85(19) . . . .
B1 N6 C19 C24 -18.5(3) . . . .
C17 C18 C19 N6 -0.4(2) . . . .
C17 C18 C19 C24 179.4(2) . . . .
N5 C17 C20 C21 -33.8(3) . . . .
C18 C17 C20 C21 143.9(2) . . . .
N5 C17 C20 C22 87.1(2) . . . .
C18 C17 C20 C22 -95.2(3) . . . .
N5 C17 C20 C23 -153.2(2) . . . .
C18 C17 C20 C23 24.5(3) . . . .
C27 Si1 C25 C26 -5.7(3) . . . .
C29 Si1 C25 C26 114.7(3) . . . .
C28 Si1 C25 C26 -125.5(3) . . . .
C27 Si1 C25 Cr1 172.24(17) . . . .
C29 Si1 C25 Cr1 -67.4(2) . . . .
C28 Si1 C25 Cr1 52.4(2) . . . .
Si1 C25 C26 Si2 -5.1(5) . . . .
Cr1 C25 C26 Si2 176.2(3) . . . .
Si1 C25 C26 Cr1 178.7(2) . . . .
C31 Si2 C26 C25 -134.7(3) . . . .
C30 Si2 C26 C25 -12.0(4) . . . .
C32 Si2 C26 C25 107.4(3) . . . .
C31 Si2 C26 Cr1 39.8(2) . . . .
C30 Si2 C26 Cr1 162.4(2) . . . .
C32 Si2 C26 Cr1 -78.1(2) . . . .
N8 N7 C33 C34 -0.4(2) . . . .
Cr2 N7 C33 C34 -176.80(16) . . . .
N8 N7 C33 C36 179.68(17) . . . .
Cr2 N7 C33 C36 3.3(3) . . . .
N7 C33 C34 C35 0.4(2) . . . .
C36 C33 C34 C35 -179.68(19) . . . .
N7 N8 C35 C34 0.0(2) . . . .
B2 N8 C35 C34 -179.07(17) . . . .
N7 N8 C35 C40 -179.01(17) . . . .
B2 N8 C35 C40 1.9(3) . . . .
C33 C34 C35 N8 -0.2(2) . . . .
C33 C34 C35 C40 178.68(19) . . . .
N7 C33 C36 C37 -5.9(3) . . . .
C34 C33 C36 C37 174.2(2) . . . .
N7 C33 C36 C39 -124.9(3) . . . .
C34 C33 C36 C39 55.2(3) . . . .
N7 C33 C36 C38 114.0(3) . . . .
C34 C33 C36 C38 -65.9(4) . . . .
N10 N9 C41 C42 1.5(2) . . . .
Cr2 N9 C41 C42 -136.53(18) . . . .
N10 N9 C41 C44 -175.89(16) . . . .
Cr2 N9 C41 C44 46.1(3) . . . .
N9 C41 C42 C43 -0.9(2) . . . .
C44 C41 C42 C43 176.18(18) . . . .
N9 N10 C43 C42 0.9(2) . . . .
B2 N10 C43 C42 -165.94(17) . . . .
N9 N10 C43 C48 -179.26(18) . . . .
B2 N10 C43 C48 13.9(3) . . . .
C41 C42 C43 N10 0.0(2) . . . .
C41 C42 C43 C48 -179.8(2) . . . .
N9 C41 C44 C45 16.1(3) . . . .
C42 C41 C44 C45 -160.7(2) . . . .
N9 C41 C44 C46 -105.5(2) . . . .
C42 C41 C44 C46 77.7(3) . . . .
N9 C41 C44 C47 135.09(19) . . . .
C42 C41 C44 C47 -41.7(3) . . . .
N12 N11 C49 C50 -1.1(2) . . . .
Cr2 N11 C49 C50 162.46(18) . . . .
N12 N11 C49 C52 177.43(17) . . . .
Cr2 N11 C49 C52 -19.0(3) . . . .
N11 C49 C50 C51 1.1(2) . . . .
C52 C49 C50 C51 -177.34(19) . . . .
N11 N12 C51 C50 -0.1(2) . . . .
B2 N12 C51 C50 167.27(18) . . . .
N11 N12 C51 C56 179.94(19) . . . .
B2 N12 C51 C56 -12.7(3) . . . .
C49 C50 C51 N12 -0.6(2) . . . .
C49 C50 C51 C56 179.4(2) . . . .
N11 C49 C52 C53 -37.0(3) . . . .
C50 C49 C52 C53 141.3(2) . . . .
N11 C49 C52 C55 -157.48(19) . . . .
C50 C49 C52 C55 20.7(3) . . . .
N11 C49 C52 C54 82.8(2) . . . .
C50 C49 C52 C54 -99.0(2) . . . .
C61 Si3 C57 C58 -116.6(3) . . . .
C60 Si3 C57 C58 3.0(3) . . . .
C59 Si3 C57 C58 121.6(3) . . . .
C61 Si3 C57 Cr2 66.2(2) . . . .
C60 Si3 C57 Cr2 -174.21(17) . . . .
C59 Si3 C57 Cr2 -55.7(2) . . . .
Si3 C57 C58 Si4 -3.5(5) . . . .
Cr2 C57 C58 Si4 174.8(3) . . . .
Si3 C57 C58 Cr2 -178.3(3) . . . .
C64 Si4 C58 C57 92.8(3) . . . .
C63 Si4 C58 C57 -148.2(3) . . . .
C62 Si4 C58 C57 -26.9(4) . . . .
C64 Si4 C58 Cr2 -94.89(18) . . . .
C63 Si4 C58 Cr2 24.1(2) . . . .
C62 Si4 C58 Cr2 145.43(18) . . . .
