#------------------------------------------------------------------------------
#$Date: 2020-04-29 22:55:48 +0300 (Wed, 29 Apr 2020) $
#$Revision: 251279 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/48/4134835.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_4134835
loop_
_publ_author_name
'Shima, Takanori'
'Yang, Jimin'
'Luo, Gen'
'Luo, Yi'
'Hou, Zhaomin'
_publ_section_title
;
 Dinitrogen Activation and Hydrogenation by
 C₅Me₄SiMe₃-Ligated Di- and Trinuclear
 Chromium Hydride Complexes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c02939
_journal_year                    2020
_chemical_formula_moiety         'C36 H65 Cr3 N2 Si3'
_chemical_formula_sum            'C36 H65 Cr3 N2 Si3'
_chemical_formula_weight         766.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-02-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.239(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.955(10)
_cell_length_b                   10.840(3)
_cell_length_c                   19.797(6)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.28
_cell_volume                     8139(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1502
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            102352
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.611
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.6968
_exptl_absorpt_correction_T_min  0.5567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1664 before and 0.1225 after correction. The Ratio of minimum to maximum transmission is 0.7989. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       plate
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         14303
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0354P)²+47.0146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.2014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10671
_reflns_number_total             14303
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c02939_si_003.cif
_cod_data_source_block           Complex7_26018ts
_cod_database_code               4134835
_shelx_shelxl_version_number     2018/3
_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_max   0.915
_shelx_estimated_absorpt_t_min   0.715
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si3-C34 \\sim Si3-C34A
 with sigma of 0.02
 Si3-C36 \\sim Si3-C36A
 with sigma of 0.02
 Si3-C35 \\sim Si3-C35A
 with sigma of 0.02
3. Others
 Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C36A)=Sof(H36A)=Sof(H36B)=
 Sof(H36C)=Sof(C35A)=Sof(H35A)=Sof(H3)=Sof(H4)=1-FVAR(1)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=
 Sof(C36)=Sof(H3AD)=Sof(H3AE)=Sof(H3AF)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H), N4(HA)
4.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C42(HB,HC,HD), C43(HE,HF,HG), C44(HH,HI,HJ), C45(HK,HL,HM), C46(HN,HO,HP),
 C47(HQ,HR,HS), C48(HT,HU,HV), C54(HW,HX,HY), C55(HZ,H1AA,H2AA), C56(H4AA,H5AA,
 H6AA), C57(H7AA,H8AA,H9AA), C58(H0BA,H1BA,H2BA), C59(H3BA,H4BA,H5BA), C60(H6BA,
 H7BA,H8BA), C66(H9BA,H0CA,H1CA), C67(H2CA,H3CA,H4CA), C68(H5CA,H6CA,H7CA),
 C69(H8CA,H9CA,H0DA), C70(H1DA,H2DA,H3DA), C71(H4DA,H5DA,H6DA), C72(H7DA,H8DA,
 H9DA), C35(H0AA,H0AB,H0AC), C36(H3AD,H3AE,H3AF), C34A(H34D,H34E,H34F),
 C36A(H36A,H36B,H36C), C35A(H35A,H3,H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.37717(3) 0.93464(9) 0.28874(5) 0.0273(2) Uani 1 1 d . . . . .
Cr2 Cr 0.34257(3) 1.13675(9) 0.30672(5) 0.0261(2) Uani 1 1 d . . . . .
Cr3 Cr 0.41182(2) 1.12841(9) 0.29261(5) 0.0253(2) Uani 1 1 d . . . . .
Si1 Si 0.36919(5) 0.76040(16) 0.13137(9) 0.0310(4) Uani 1 1 d . . . . .
Si2 Si 0.30216(5) 1.2222(2) 0.46624(9) 0.0394(5) Uani 1 1 d . . . . .
Si3 Si 0.46176(5) 1.24990(19) 0.43712(9) 0.0383(5) Uani 1 1 d D . . . .
N1 N 0.37162(12) 1.0827(4) 0.2334(2) 0.0217(10) Uani 1 1 d . . . . .
H1 H 0.367902 1.091820 0.183376 0.026 Uiso 1 1 calc R . . . .
N2 N 0.38079(12) 1.0585(4) 0.3594(2) 0.0231(10) Uani 1 1 d . . . . .
H2 H 0.384410 1.049029 0.409411 0.028 Uiso 1 1 calc R . . . .
C1 C 0.37413(16) 0.7623(5) 0.2255(3) 0.0253(13) Uani 1 1 d . . . . .
C2 C 0.40692(17) 0.7617(5) 0.2630(3) 0.0274(13) Uani 1 1 d . . . . .
C3 C 0.40049(18) 0.7585(5) 0.3331(3) 0.0302(14) Uani 1 1 d . . . . .
C4 C 0.3638(2) 0.7547(5) 0.3405(3) 0.0344(16) Uani 1 1 d . . . . .
C5 C 0.34709(17) 0.7556(5) 0.2754(3) 0.0277(13) Uani 1 1 d . . . . .
C6 C 0.44298(18) 0.7562(7) 0.2337(3) 0.0385(16) Uani 1 1 d . . . . .
H6A H 0.443647 0.811043 0.194373 0.058 Uiso 1 1 calc GR . . . .
H6B H 0.447959 0.671473 0.219708 0.058 Uiso 1 1 calc GR . . . .
H6C H 0.460767 0.782611 0.267880 0.058 Uiso 1 1 calc GR . . . .
C7 C 0.4277(2) 0.7542(7) 0.3900(3) 0.0448(18) Uani 1 1 d . . . . .
H7A H 0.450700 0.778180 0.373261 0.067 Uiso 1 1 calc GR . . . .
H7B H 0.429197 0.670219 0.408295 0.067 Uiso 1 1 calc GR . . . .
H7C H 0.421108 0.811309 0.425741 0.067 Uiso 1 1 calc GR . . . .
C8 C 0.3456(2) 0.7476(7) 0.4066(3) 0.048(2) Uani 1 1 d . . . . .
H8A H 0.359497 0.792264 0.441397 0.071 Uiso 1 1 calc GR . . . .
H8B H 0.343321 0.661003 0.419981 0.071 Uiso 1 1 calc GR . . . .
H8C H 0.322112 0.784769 0.401338 0.071 Uiso 1 1 calc GR . . . .
C9 C 0.30837(19) 0.7420(7) 0.2606(4) 0.0415(17) Uani 1 1 d . . . . .
H9A H 0.295579 0.759987 0.301511 0.062 Uiso 1 1 calc GR . . . .
H9B H 0.303243 0.657324 0.245881 0.062 Uiso 1 1 calc GR . . . .
H9C H 0.300894 0.799650 0.224713 0.062 Uiso 1 1 calc GR . . . .
C10 C 0.3226(2) 0.7642(10) 0.0992(4) 0.064(3) Uani 1 1 d . . . . .
H10A H 0.309533 0.696206 0.119261 0.096 Uiso 1 1 calc GR . . . .
H10B H 0.321698 0.755490 0.049904 0.096 Uiso 1 1 calc GR . . . .
H10C H 0.311837 0.842902 0.111509 0.096 Uiso 1 1 calc GR . . . .
C11 C 0.3892(2) 0.6142(7) 0.1002(4) 0.052(2) Uani 1 1 d . . . . .
H11A H 0.413403 0.606549 0.118950 0.078 Uiso 1 1 calc GR . . . .
H11B H 0.389519 0.616019 0.050724 0.078 Uiso 1 1 calc GR . . . .
H11C H 0.375239 0.543641 0.114580 0.078 Uiso 1 1 calc GR . . . .
C12 C 0.3925(2) 0.8914(7) 0.0916(4) 0.050(2) Uani 1 1 d . . . . .
H12A H 0.388692 0.966956 0.117530 0.075 Uiso 1 1 calc GR . . . .
H12B H 0.383222 0.902726 0.045095 0.075 Uiso 1 1 calc GR . . . .
H12C H 0.417784 0.873538 0.091215 0.075 Uiso 1 1 calc GR . . . .
C13 C 0.30160(16) 1.2202(6) 0.3723(3) 0.0299(14) Uani 1 1 d . . . . .
C14 C 0.31303(17) 1.3141(6) 0.3257(3) 0.0338(15) Uani 1 1 d . . . . .
C15 C 0.30447(18) 1.2729(7) 0.2592(3) 0.0383(17) Uani 1 1 d . . . . .
C16 C 0.28754(17) 1.1589(7) 0.2620(3) 0.0356(16) Uani 1 1 d . . . . .
C17 C 0.28505(16) 1.1249(6) 0.3307(3) 0.0306(14) Uani 1 1 d . . . . .
C18 C 0.3302(2) 1.4335(7) 0.3438(5) 0.057(2) Uani 1 1 d . . . . .
H18A H 0.348689 1.419664 0.378889 0.086 Uiso 1 1 calc GR . . . .
H18B H 0.312533 1.490429 0.360843 0.086 Uiso 1 1 calc GR . . . .
H18C H 0.340586 1.469057 0.303703 0.086 Uiso 1 1 calc GR . . . .
C19 C 0.3112(3) 1.3440(8) 0.1947(4) 0.065(3) Uani 1 1 d . . . . .
H19A H 0.333716 1.387671 0.199787 0.098 Uiso 1 1 calc GR . . . .
H19B H 0.292128 1.403693 0.186193 0.098 Uiso 1 1 calc GR . . . .
H19C H 0.311967 1.286324 0.156699 0.098 Uiso 1 1 calc GR . . . .
C20 C 0.2739(2) 1.0854(9) 0.2016(4) 0.062(2) Uani 1 1 d . . . . .
H20A H 0.292084 1.081216 0.167940 0.093 Uiso 1 1 calc GR . . . .
H20B H 0.252790 1.125478 0.181743 0.093 Uiso 1 1 calc GR . . . .
H20C H 0.267914 1.001723 0.216087 0.093 Uiso 1 1 calc GR . . . .
C21 C 0.2670(2) 1.0109(7) 0.3563(4) 0.0470(18) Uani 1 1 d . . . . .
H21A H 0.263195 0.952217 0.319012 0.071 Uiso 1 1 calc GR . . . .
H21B H 0.244166 1.033782 0.374251 0.071 Uiso 1 1 calc GR . . . .
H21C H 0.281758 0.972626 0.392131 0.071 Uiso 1 1 calc GR . . . .
C22 C 0.3247(3) 1.0862(11) 0.5026(4) 0.093(4) Uani 1 1 d . . . . .
H22A H 0.321057 1.015614 0.472280 0.140 Uiso 1 1 calc GR . . . .
H22B H 0.315109 1.067286 0.546695 0.140 Uiso 1 1 calc GR . . . .
H22C H 0.350012 1.103304 0.508388 0.140 Uiso 1 1 calc GR . . . .
C23 C 0.2556(2) 1.2245(9) 0.4943(4) 0.057(2) Uani 1 1 d . . . . .
H23A H 0.244198 1.301627 0.479534 0.086 Uiso 1 1 calc GR . . . .
H23B H 0.255539 1.218840 0.543689 0.086 Uiso 1 1 calc GR . . . .
H23C H 0.242655 1.154392 0.474314 0.086 Uiso 1 1 calc GR . . . .
C24 C 0.3228(3) 1.3665(12) 0.5023(5) 0.101(4) Uani 1 1 d . . . . .
H24A H 0.348273 1.365046 0.495498 0.152 Uiso 1 1 calc GR . . . .
H24B H 0.318669 1.371091 0.550788 0.152 Uiso 1 1 calc GR . . . .
H24C H 0.312369 1.438675 0.479469 0.152 Uiso 1 1 calc GR . . . .
C25 C 0.45683(15) 1.2300(5) 0.3442(3) 0.0256(13) Uani 1 1 d . . . . .
C26 C 0.44054(17) 1.3099(6) 0.2944(3) 0.0320(14) Uani 1 1 d . . . . .
C27 C 0.44419(17) 1.2577(6) 0.2298(3) 0.0321(15) Uani 1 1 d . . . . .
C28 C 0.46308(17) 1.1448(6) 0.2378(3) 0.0327(15) Uani 1 1 d . . . . .
C29 C 0.47125(16) 1.1289(6) 0.3064(3) 0.0303(14) Uani 1 1 d . . . . .
C30 C 0.4242(2) 1.4349(7) 0.3065(4) 0.0493(19) Uani 1 1 d . . . . .
H30A H 0.409288 1.458297 0.267083 0.074 Uiso 1 1 calc GR . . . .
H30B H 0.442896 1.496327 0.313822 0.074 Uiso 1 1 calc GR . . . .
H30C H 0.409834 1.430896 0.346548 0.074 Uiso 1 1 calc GR . . . .
C31 C 0.4300(2) 1.3090(8) 0.1636(4) 0.056(2) Uani 1 1 d . . . . .
H31A H 0.423696 1.240891 0.132891 0.084 Uiso 1 1 calc GR . . . .
H31B H 0.448118 1.360228 0.143404 0.084 Uiso 1 1 calc GR . . . .
H31C H 0.409110 1.359156 0.171297 0.084 Uiso 1 1 calc GR . . . .
C32 C 0.4754(2) 1.0683(7) 0.1796(3) 0.0465(19) Uani 1 1 d . . . . .
H32A H 0.485864 0.991487 0.196892 0.070 Uiso 1 1 calc GR . . . .
H32B H 0.492961 1.114730 0.155049 0.070 Uiso 1 1 calc GR . . . .
H32C H 0.455202 1.049114 0.148898 0.070 Uiso 1 1 calc GR . . . .
C33 C 0.49379(18) 1.0252(6) 0.3354(4) 0.0396(16) Uani 1 1 d . . . . .
H33A H 0.479772 0.974479 0.365268 0.059 Uiso 1 1 calc GR . . . .
H33B H 0.514033 1.059776 0.361131 0.059 Uiso 1 1 calc GR . . . .
H33C H 0.502179 0.974113 0.298449 0.059 Uiso 1 1 calc GR . . . .
C34 C 0.4589(11) 1.096(2) 0.4795(17) 0.063(11) Uani 0.49(6) 1 d D . P A 1
H34A H 0.439065 1.049025 0.459114 0.094 Uiso 0.49(6) 1 calc GR . P A 1
H34B H 0.455204 1.107505 0.527800 0.094 Uiso 0.49(6) 1 calc GR . P A 1
H34C H 0.480831 1.050037 0.473738 0.094 Uiso 0.49(6) 1 calc GR . P A 1
Cr4 Cr 0.12419(3) 0.44496(9) 0.30560(5) 0.0280(2) Uani 1 1 d . . . . .
Cr5 Cr 0.08755(3) 0.63576(10) 0.30624(5) 0.0276(2) Uani 1 1 d . . . . .
Cr6 Cr 0.15512(3) 0.65608(10) 0.33179(5) 0.0292(2) Uani 1 1 d . . . . .
Si4 Si 0.13764(5) 0.27098(18) 0.15032(9) 0.0368(4) Uani 1 1 d . . . . .
Si5 Si 0.03289(5) 0.74865(19) 0.44071(9) 0.0367(4) Uani 1 1 d . . . . .
Si6 Si 0.19934(5) 0.72633(19) 0.49710(10) 0.0403(5) Uani 1 1 d . . . . .
N3 N 0.11848(13) 0.5653(4) 0.3771(2) 0.0254(11) Uani 1 1 d . . . . .
H H 0.114677 0.553297 0.426380 0.031 Uiso 1 1 calc R . . . .
N4 N 0.12816(12) 0.5951(5) 0.2529(2) 0.0253(11) Uani 1 1 d . . . . .
HA H 0.131991 0.606721 0.203631 0.030 Uiso 1 1 calc R . . . .
C37 C 0.13131(17) 0.2742(6) 0.2428(3) 0.0302(14) Uani 1 1 d . . . . .
C38 C 0.15696(18) 0.2712(6) 0.2984(3) 0.0327(15) Uani 1 1 d . . . . .
C39 C 0.13956(19) 0.2696(6) 0.3602(3) 0.0339(15) Uani 1 1 d . . . . .
C40 C 0.10260(17) 0.2657(5) 0.3448(3) 0.0292(14) Uani 1 1 d . . . . .
C41 C 0.09713(17) 0.2680(6) 0.2740(3) 0.0308(14) Uani 1 1 d . . . . .
C42 C 0.19685(19) 0.2650(8) 0.2931(4) 0.050(2) Uani 1 1 d . . . . .
HB H 0.204401 0.325625 0.259937 0.076 Uiso 1 1 calc GR . . . .
HC H 0.203622 0.182096 0.278738 0.076 Uiso 1 1 calc GR . . . .
HD H 0.208191 0.283235 0.337312 0.076 Uiso 1 1 calc GR . . . .
C43 C 0.1556(2) 0.2692(7) 0.4298(3) 0.052(2) Uani 1 1 d . . . . .
HE H 0.180767 0.288655 0.428139 0.078 Uiso 1 1 calc GR . . . .
HF H 0.152711 0.187430 0.449986 0.078 Uiso 1 1 calc GR . . . .
HG H 0.143920 0.331105 0.457182 0.078 Uiso 1 1 calc GR . . . .
C44 C 0.0742(2) 0.2585(7) 0.3974(3) 0.0441(18) Uani 1 1 d . . . . .
HH H 0.078477 0.322596 0.431610 0.066 Uiso 1 1 calc GR . . . .
HI H 0.075044 0.177187 0.419034 0.066 Uiso 1 1 calc GR . . . .
HJ H 0.050974 0.270974 0.375150 0.066 Uiso 1 1 calc GR . . . .
C45 C 0.06219(19) 0.2576(7) 0.2369(4) 0.0446(18) Uani 1 1 d . . . . .
HK H 0.043895 0.294151 0.264211 0.067 Uiso 1 1 calc GR . . . .
HL H 0.056730 0.170484 0.228507 0.067 Uiso 1 1 calc GR . . . .
HM H 0.063028 0.301478 0.193708 0.067 Uiso 1 1 calc GR . . . .
C46 C 0.1132(2) 0.3961(8) 0.1054(4) 0.056(2) Uani 1 1 d . . . . .
HN H 0.087988 0.388829 0.113926 0.084 Uiso 1 1 calc GR . . . .
HO H 0.116663 0.389426 0.056774 0.084 Uiso 1 1 calc GR . . . .
HP H 0.121893 0.476163 0.121806 0.084 Uiso 1 1 calc GR . . . .
C47 C 0.1193(3) 0.1219(8) 0.1154(4) 0.071(3) Uani 1 1 d . . . . .
HQ H 0.134318 0.053320 0.131146 0.106 Uiso 1 1 calc GR . . . .
HR H 0.118725 0.124877 0.065894 0.106 Uiso 1 1 calc GR . . . .
HS H 0.095367 0.109871 0.130962 0.106 Uiso 1 1 calc GR . . . .
C48 C 0.1845(2) 0.2858(13) 0.1277(5) 0.093(4) Uani 1 1 d . . . . .
HT H 0.193434 0.366808 0.142012 0.140 Uiso 1 1 calc GR . . . .
HU H 0.186210 0.277308 0.078692 0.140 Uiso 1 1 calc GR . . . .
HV H 0.198438 0.220984 0.150561 0.140 Uiso 1 1 calc GR . . . .
C49 C 0.04070(16) 0.7321(6) 0.3491(3) 0.0280(13) Uani 1 1 d . . . . .
C50 C 0.05766(17) 0.8148(6) 0.3030(3) 0.0328(15) Uani 1 1 d . . . . .
C51 C 0.05561(18) 0.7629(6) 0.2378(3) 0.0352(16) Uani 1 1 d . . . . .
C52 C 0.03708(17) 0.6488(6) 0.2409(3) 0.0323(15) Uani 1 1 d . . . . .
C53 C 0.02800(16) 0.6295(6) 0.3079(3) 0.0304(14) Uani 1 1 d . . . . .
C54 C 0.0728(2) 0.9401(7) 0.3192(4) 0.0501(19) Uani 1 1 d . . . . .
HW H 0.083695 0.939350 0.364831 0.075 Uiso 1 1 calc GR . . . .
HX H 0.053848 1.001684 0.316771 0.075 Uiso 1 1 calc GR . . . .
HY H 0.090541 0.960859 0.286453 0.075 Uiso 1 1 calc GR . . . .
C55 C 0.0700(2) 0.8145(8) 0.1748(4) 0.053(2) Uani 1 1 d . . . . .
HZ H 0.090564 0.865946 0.186384 0.080 Uiso 1 1 calc GR . . . .
H1AA H 0.051848 0.864769 0.151348 0.080 Uiso 1 1 calc GR . . . .
H2AA H 0.076919 0.746904 0.145334 0.080 Uiso 1 1 calc GR . . . .
C56 C 0.0270(2) 0.5705(8) 0.1805(3) 0.050(2) Uani 1 1 d . . . . .
H4AA H 0.047513 0.560128 0.152409 0.075 Uiso 1 1 calc GR . . . .
H5AA H 0.007963 0.610915 0.153961 0.075 Uiso 1 1 calc GR . . . .
H6AA H 0.019011 0.489557 0.195661 0.075 Uiso 1 1 calc GR . . . .
C57 C 0.00626(18) 0.5226(7) 0.3323(4) 0.0430(17) Uani 1 1 d . . . . .
H7AA H 0.002371 0.463251 0.295481 0.065 Uiso 1 1 calc GR . . . .
H8AA H -0.016518 0.553260 0.346944 0.065 Uiso 1 1 calc GR . . . .
H9AA H 0.018830 0.482180 0.370421 0.065 Uiso 1 1 calc GR . . . .
C58 C -0.0151(2) 0.7757(11) 0.4521(5) 0.077(3) Uani 1 1 d . . . . .
H0BA H -0.022076 0.853814 0.430676 0.116 Uiso 1 1 calc GR . . . .
H1BA H -0.019568 0.779303 0.500482 0.116 Uiso 1 1 calc GR . . . .
H2BA H -0.028698 0.708027 0.431203 0.116 Uiso 1 1 calc GR . . . .
C59 C 0.0467(2) 0.6069(8) 0.4890(4) 0.060(2) Uani 1 1 d . . . . .
H3BA H 0.044966 0.535047 0.458997 0.089 Uiso 1 1 calc GR . . . .
H4BA H 0.031145 0.595202 0.526871 0.089 Uiso 1 1 calc GR . . . .
H5BA H 0.071045 0.616417 0.506262 0.089 Uiso 1 1 calc GR . . . .
C60 C 0.0568(3) 0.8843(9) 0.4796(4) 0.079(3) Uani 1 1 d . . . . .
H6BA H 0.082262 0.869512 0.479724 0.118 Uiso 1 1 calc GR . . . .
H7BA H 0.049488 0.895622 0.526134 0.118 Uiso 1 1 calc GR . . . .
H8BA H 0.051097 0.958733 0.453243 0.118 Uiso 1 1 calc GR . . . .
C61 C 0.19720(17) 0.7343(6) 0.4034(3) 0.0337(15) Uani 1 1 d . . . . .
C62 C 0.18155(19) 0.8349(7) 0.3642(4) 0.0416(17) Uani 1 1 d . . . . .
C63 C 0.1873(2) 0.8166(9) 0.2958(4) 0.055(2) Uani 1 1 d . . . . .
C64 C 0.20698(18) 0.7090(9) 0.2893(4) 0.050(2) Uani 1 1 d . . . . .
C65 C 0.21408(17) 0.6565(7) 0.3553(3) 0.0397(17) Uani 1 1 d . . . . .
C66 C 0.1645(2) 0.9469(7) 0.3944(5) 0.064(2) Uani 1 1 d . . . . .
H9BA H 0.152974 0.995857 0.358233 0.096 Uiso 1 1 calc GR . . . .
H0CA H 0.182522 0.996996 0.418151 0.096 Uiso 1 1 calc GR . . . .
H1CA H 0.146885 0.920445 0.426284 0.096 Uiso 1 1 calc GR . . . .
C67 C 0.1753(3) 0.9018(10) 0.2392(5) 0.087(4) Uani 1 1 d . . . . .
H2CA H 0.165535 0.852889 0.201276 0.131 Uiso 1 1 calc GR . . . .
H3CA H 0.195346 0.950169 0.224378 0.131 Uiso 1 1 calc GR . . . .
H4CA H 0.157078 0.957498 0.255332 0.131 Uiso 1 1 calc GR . . . .
C68 C 0.2188(2) 0.6540(12) 0.2242(4) 0.084(4) Uani 1 1 d . . . . .
H5CA H 0.234839 0.584848 0.234177 0.126 Uiso 1 1 calc GR . . . .
H6CA H 0.231143 0.716913 0.198475 0.126 Uiso 1 1 calc GR . . . .
H7CA H 0.198263 0.624424 0.197451 0.126 Uiso 1 1 calc GR . . . .
C69 C 0.2359(2) 0.5465(9) 0.3707(5) 0.069(3) Uani 1 1 d . . . . .
H8CA H 0.222126 0.486824 0.395913 0.103 Uiso 1 1 calc GR . . . .
H9CA H 0.256822 0.570838 0.398105 0.103 Uiso 1 1 calc GR . . . .
H0DA H 0.243190 0.508938 0.328501 0.103 Uiso 1 1 calc GR . . . .
C70 C 0.2189(4) 0.5792(11) 0.5315(5) 0.104(4) Uani 1 1 d . . . . .
H1DA H 0.202033 0.511702 0.524272 0.156 Uiso 1 1 calc GR . . . .
H2DA H 0.224446 0.588559 0.579985 0.156 Uiso 1 1 calc GR . . . .
H3DA H 0.240608 0.560413 0.508132 0.156 Uiso 1 1 calc GR . . . .
C71 C 0.2292(3) 0.8533(11) 0.5287(5) 0.086(3) Uani 1 1 d . . . . .
H4DA H 0.251022 0.851996 0.503698 0.129 Uiso 1 1 calc GR . . . .
H5DA H 0.234871 0.841190 0.576933 0.129 Uiso 1 1 calc GR . . . .
H6DA H 0.217420 0.932929 0.521836 0.129 Uiso 1 1 calc GR . . . .
C72 C 0.1551(3) 0.7439(12) 0.5340(5) 0.089(4) Uani 1 1 d . . . . .
H7DA H 0.144358 0.821633 0.518430 0.134 Uiso 1 1 calc GR . . . .
H8DA H 0.157689 0.744439 0.583425 0.134 Uiso 1 1 calc GR . . . .
H9DA H 0.139933 0.674840 0.519446 0.134 Uiso 1 1 calc GR . . . .
C35 C 0.4237(10) 1.340(4) 0.4689(12) 0.073(11) Uani 0.49(6) 1 d D . P A 1
H0AA H 0.424026 1.423393 0.450125 0.109 Uiso 0.49(6) 1 calc GR . P A 1
H0AB H 0.425610 1.344071 0.518351 0.109 Uiso 0.49(6) 1 calc GR . P A 1
H0AC H 0.401592 1.298908 0.454861 0.109 Uiso 0.49(6) 1 calc GR . P A 1
C36 C 0.5037(10) 1.333(6) 0.461(2) 0.118(19) Uani 0.49(6) 1 d D . P A 1
H3AD H 0.523377 1.294922 0.438309 0.177 Uiso 0.49(6) 1 calc GR . P A 1
H3AE H 0.508070 1.327854 0.510302 0.177 Uiso 0.49(6) 1 calc GR . P A 1
H3AF H 0.501642 1.419818 0.447796 0.177 Uiso 0.49(6) 1 calc GR . P A 1
C34A C 0.4483(10) 1.113(2) 0.4871(14) 0.053(8) Uani 0.51(6) 1 d D . P A 2
H34D H 0.422846 1.115209 0.493244 0.079 Uiso 0.51(6) 1 calc GR . P A 2
H34E H 0.460807 1.113452 0.531371 0.079 Uiso 0.51(6) 1 calc GR . P A 2
H34F H 0.454295 1.037026 0.462858 0.079 Uiso 0.51(6) 1 calc GR . P A 2
C36A C 0.5101(5) 1.277(3) 0.4569(16) 0.054(7) Uani 0.51(6) 1 d D . P A 2
H36A H 0.523397 1.202611 0.446796 0.081 Uiso 0.51(6) 1 calc GR . P A 2
H36B H 0.513611 1.297920 0.504879 0.081 Uiso 0.51(6) 1 calc GR . P A 2
H36C H 0.518310 1.345788 0.429294 0.081 Uiso 0.51(6) 1 calc GR . P A 2
C35A C 0.4393(10) 1.390(2) 0.4698(14) 0.067(8) Uani 0.51(6) 1 d D . P A 2
H35A H 0.448490 1.463941 0.447658 0.100 Uiso 0.51(6) 1 calc GR . P A 2
H3 H 0.443900 1.396710 0.518742 0.100 Uiso 0.51(6) 1 calc GR . P A 2
H4 H 0.413883 1.384065 0.460104 0.100 Uiso 0.51(6) 1 calc GR . P A 2
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'
Cr Cr 0.3209 0.6236 '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'
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
Cr3 Cr1 Cr2 63.22(4) . . ?
N1 Cr1 Cr2 48.38(14) . . ?
N1 Cr1 Cr3 50.60(14) . . ?
N1 Cr1 C1 111.6(2) . . ?
N1 Cr1 C2 126.9(2) . . ?
N1 Cr1 C3 160.5(2) . . ?
N1 Cr1 C4 160.0(2) . . ?
N1 Cr1 C5 126.7(2) . . ?
N2 Cr1 Cr2 48.42(14) . . ?
N2 Cr1 Cr3 50.82(14) . . ?
N2 Cr1 N1 80.7(2) . . ?
N2 Cr1 C1 167.7(2) . . ?
N2 Cr1 C2 135.7(2) . . ?
N2 Cr1 C3 106.7(2) . . ?
N2 Cr1 C4 106.3(2) . . ?
N2 Cr1 C5 134.4(2) . . ?
C1 Cr1 Cr2 139.89(16) . . ?
C1 Cr1 Cr3 137.46(16) . . ?
C1 Cr1 C2 36.9(2) . . ?
C1 Cr1 C3 61.8(2) . . ?
C1 Cr1 C4 62.0(2) . . ?
C1 Cr1 C5 37.6(2) . . ?
C2 Cr1 Cr2 174.85(16) . . ?
C2 Cr1 Cr3 116.19(17) . . ?
C2 Cr1 C3 36.6(2) . . ?
C2 Cr1 C4 60.7(2) . . ?
C2 Cr1 C5 61.0(2) . . ?
C3 Cr1 Cr2 148.52(17) . . ?
C3 Cr1 Cr3 120.21(17) . . ?
C3 Cr1 C4 36.1(2) . . ?
C4 Cr1 Cr2 122.82(18) . . ?
C4 Cr1 Cr3 147.38(17) . . ?
C5 Cr1 Cr2 119.09(17) . . ?
C5 Cr1 Cr3 174.76(16) . . ?
C5 Cr1 C3 60.7(2) . . ?
C5 Cr1 C4 36.4(2) . . ?
Cr1 Cr2 Cr3 56.40(4) . . ?
N1 Cr2 Cr1 48.46(14) . . ?
N1 Cr2 Cr3 47.13(14) . . ?
N1 Cr2 N2 80.57(19) . . ?
N1 Cr2 C13 166.9(2) . . ?
N1 Cr2 C14 132.7(2) . . ?
N1 Cr2 C15 105.0(2) . . ?
N1 Cr2 C16 106.4(2) . . ?
N1 Cr2 C17 136.1(2) . . ?
N2 Cr2 Cr1 48.17(14) . . ?
N2 Cr2 Cr3 47.29(14) . . ?
N2 Cr2 C13 112.5(2) . . ?
N2 Cr2 C14 130.1(2) . . ?
N2 Cr2 C15 164.6(2) . . ?
N2 Cr2 C16 156.7(2) . . ?
N2 Cr2 C17 124.7(2) . . ?
C13 Cr2 Cr1 141.70(17) . . ?
C13 Cr2 Cr3 141.46(17) . . ?
C13 Cr2 C14 37.5(2) . . ?
C13 Cr2 C17 37.5(2) . . ?
C14 Cr2 Cr1 178.26(19) . . ?
C14 Cr2 Cr3 123.01(18) . . ?
C15 Cr2 Cr1 145.17(19) . . ?
C15 Cr2 Cr3 126.99(18) . . ?
C15 Cr2 C13 62.0(2) . . ?
C15 Cr2 C14 36.6(3) . . ?
C15 Cr2 C16 36.2(3) . . ?
C15 Cr2 C17 60.9(2) . . ?
C16 Cr2 Cr1 120.32(19) . . ?
C16 Cr2 Cr3 150.44(17) . . ?
C16 Cr2 C13 62.2(2) . . ?
C16 Cr2 C14 61.1(3) . . ?
C16 Cr2 C17 36.6(2) . . ?
C17 Cr2 Cr1 118.80(17) . . ?
C17 Cr2 Cr3 171.97(17) . . ?
C17 Cr2 C14 61.6(2) . . ?
Cr1 Cr3 Cr2 60.38(4) . . ?
N1 Cr3 Cr1 50.53(14) . . ?
N1 Cr3 Cr2 46.99(13) . . ?
N1 Cr3 N2 80.22(19) . . ?
N1 Cr3 C25 164.0(2) . . ?
N1 Cr3 C26 126.8(2) . . ?
N1 Cr3 C27 104.8(2) . . ?
N1 Cr3 C28 113.4(2) . . ?
N1 Cr3 C29 145.7(2) . . ?
N2 Cr3 Cr1 50.21(14) . . ?
N2 Cr3 Cr2 46.98(14) . . ?
N2 Cr3 C25 110.5(2) . . ?
N2 Cr3 C26 129.2(2) . . ?
N2 Cr3 C27 164.4(2) . . ?
N2 Cr3 C28 154.5(2) . . ?
N2 Cr3 C29 122.9(2) . . ?
C25 Cr3 Cr1 145.44(16) . . ?
C25 Cr3 Cr2 132.40(16) . . ?
C25 Cr3 C26 37.2(2) . . ?
C25 Cr3 C27 61.8(2) . . ?
C25 Cr3 C28 61.9(2) . . ?
C25 Cr3 C29 37.4(2) . . ?
C26 Cr3 Cr1 176.84(18) . . ?
C26 Cr3 Cr2 116.72(18) . . ?
C26 Cr3 C27 36.4(2) . . ?
C26 Cr3 C28 61.0(2) . . ?
C26 Cr3 C29 61.0(2) . . ?
C27 Cr3 Cr1 143.66(17) . . ?
C27 Cr3 Cr2 126.61(18) . . ?
C27 Cr3 C28 36.6(2) . . ?
C28 Cr3 Cr1 120.99(17) . . ?
C28 Cr3 Cr2 156.53(18) . . ?
C29 Cr3 Cr1 122.10(17) . . ?
C29 Cr3 Cr2 166.85(16) . . ?
C29 Cr3 C27 60.4(2) . . ?
C29 Cr3 C28 35.8(2) . . ?
C1 Si1 C11 108.2(3) . . ?
C10 Si1 C1 113.5(3) . . ?
C10 Si1 C11 107.4(4) . . ?
C10 Si1 C12 107.4(4) . . ?
C12 Si1 C1 112.5(3) . . ?
C12 Si1 C11 107.5(4) . . ?
C13 Si2 C23 108.8(3) . . ?
C13 Si2 C24 112.2(4) . . ?
C22 Si2 C13 111.7(4) . . ?
C22 Si2 C23 109.0(5) . . ?
C22 Si2 C24 109.7(6) . . ?
C23 Si2 C24 105.1(5) . . ?
C25 Si3 C34 109.5(12) . . ?
C25 Si3 C35 110.2(8) . . ?
C25 Si3 C36 111.1(16) . . ?
C25 Si3 C34A 114.4(9) . . ?
C25 Si3 C36A 106.5(10) . . ?
C25 Si3 C35A 114.1(9) . . ?
C34 Si3 C36 112(2) . . ?
C35 Si3 C34 104.7(13) . . ?
C35 Si3 C36 108.8(15) . . ?
C34A Si3 C36A 107.4(14) . . ?
C34A Si3 C35A 109.1(12) . . ?
C35A Si3 C36A 104.6(12) . . ?
Cr1 N1 Cr3 78.87(18) . . ?
Cr2 N1 Cr1 83.16(18) . . ?
Cr2 N1 Cr3 85.88(19) . . ?
Cr1 N2 Cr2 83.41(19) . . ?
Cr1 N2 Cr3 78.97(18) . . ?
Cr2 N2 Cr3 85.72(19) . . ?
Si1 C1 Cr1 124.5(3) . . ?
C2 C1 Cr1 71.9(3) . . ?
C2 C1 Si1 124.9(5) . . ?
C2 C1 C5 105.7(5) . . ?
C5 C1 Cr1 71.7(3) . . ?
C5 C1 Si1 129.2(5) . . ?
C1 C2 Cr1 71.3(3) . . ?
C1 C2 C6 126.0(6) . . ?
C3 C2 Cr1 72.1(3) . . ?
C3 C2 C1 109.3(6) . . ?
C3 C2 C6 124.7(6) . . ?
C6 C2 Cr1 126.1(4) . . ?
C2 C3 Cr1 71.3(3) . . ?
C2 C3 C7 126.6(6) . . ?
C4 C3 Cr1 72.0(3) . . ?
C4 C3 C2 108.1(6) . . ?
C4 C3 C7 125.3(6) . . ?
C7 C3 Cr1 124.4(4) . . ?
C3 C4 Cr1 71.9(4) . . ?
C3 C4 C5 108.4(6) . . ?
C3 C4 C8 125.6(6) . . ?
C5 C4 Cr1 71.5(3) . . ?
C5 C4 C8 126.0(7) . . ?
C8 C4 Cr1 123.7(4) . . ?
C1 C5 Cr1 70.7(3) . . ?
C1 C5 C9 125.9(6) . . ?
C4 C5 Cr1 72.1(3) . . ?
C4 C5 C1 108.5(6) . . ?
C4 C5 C9 125.5(6) . . ?
C9 C5 Cr1 126.6(4) . . ?
Si2 C13 Cr2 126.9(3) . . ?
C14 C13 Cr2 71.6(3) . . ?
C14 C13 Si2 129.5(5) . . ?
C17 C13 Cr2 71.3(3) . . ?
C17 C13 Si2 124.4(5) . . ?
C17 C13 C14 105.7(5) . . ?
C13 C14 Cr2 70.9(3) . . ?
C13 C14 C18 126.5(7) . . ?
C15 C14 Cr2 71.1(4) . . ?
C15 C14 C13 107.9(6) . . ?
C15 C14 C18 125.6(7) . . ?
C18 C14 Cr2 124.4(5) . . ?
C14 C15 Cr2 72.4(4) . . ?
C14 C15 C19 125.5(7) . . ?
C16 C15 Cr2 72.0(4) . . ?
C16 C15 C14 109.4(6) . . ?
C16 C15 C19 125.1(7) . . ?
C19 C15 Cr2 123.9(5) . . ?
C15 C16 Cr2 71.8(4) . . ?
C15 C16 C17 108.4(6) . . ?
C15 C16 C20 125.5(7) . . ?
C17 C16 Cr2 71.9(4) . . ?
C17 C16 C20 126.1(7) . . ?
C20 C16 Cr2 122.7(5) . . ?
C13 C17 Cr2 71.2(3) . . ?
C13 C17 C21 125.8(6) . . ?
C16 C17 Cr2 71.4(4) . . ?
C16 C17 C13 108.5(6) . . ?
C16 C17 C21 125.6(6) . . ?
C21 C17 Cr2 125.0(5) . . ?
Si3 C25 Cr3 123.7(3) . . ?
C26 C25 Cr3 71.5(3) . . ?
C26 C25 Si3 129.5(5) . . ?
C26 C25 C29 105.3(5) . . ?
C29 C25 Cr3 71.9(3) . . ?
C29 C25 Si3 125.1(5) . . ?
C25 C26 Cr3 71.2(3) . . ?
C25 C26 C30 126.9(6) . . ?
C27 C26 Cr3 72.5(3) . . ?
C27 C26 C25 109.1(6) . . ?
C27 C26 C30 123.9(6) . . ?
C30 C26 Cr3 125.8(5) . . ?
C26 C27 Cr3 71.1(3) . . ?
C26 C27 C28 108.1(5) . . ?
C26 C27 C31 126.8(7) . . ?
C28 C27 Cr3 71.9(3) . . ?
C28 C27 C31 125.1(6) . . ?
C31 C27 Cr3 121.6(5) . . ?
C27 C28 Cr3 71.5(3) . . ?
C27 C28 C32 123.9(6) . . ?
C29 C28 Cr3 71.7(3) . . ?
C29 C28 C27 107.8(5) . . ?
C29 C28 C32 127.9(7) . . ?
C32 C28 Cr3 128.2(4) . . ?
C25 C29 Cr3 70.6(3) . . ?
C25 C29 C33 126.0(6) . . ?
C28 C29 Cr3 72.5(4) . . ?
C28 C29 C25 109.7(6) . . ?
C28 C29 C33 124.2(6) . . ?
C33 C29 Cr3 126.2(4) . . ?
Cr5 Cr4 Cr6 61.25(4) . . ?
N3 Cr4 Cr5 50.30(15) . . ?
N3 Cr4 Cr6 47.93(14) . . ?
N3 Cr4 C37 166.7(2) . . ?
N3 Cr4 C38 133.0(2) . . ?
N3 Cr4 C39 104.6(2) . . ?
N3 Cr4 C40 106.0(2) . . ?
N3 Cr4 C41 135.4(2) . . ?
N4 Cr4 Cr5 50.39(14) . . ?
N4 Cr4 Cr6 47.89(15) . . ?
N4 Cr4 N3 80.9(2) . . ?
N4 Cr4 C37 112.3(2) . . ?
N4 Cr4 C38 127.5(2) . . ?
N4 Cr4 C39 160.2(2) . . ?
N4 Cr4 C40 160.5(2) . . ?
N4 Cr4 C41 127.5(2) . . ?
C37 Cr4 Cr5 139.81(17) . . ?
C37 Cr4 Cr6 140.02(17) . . ?
C37 Cr4 C38 37.2(2) . . ?
C37 Cr4 C39 62.4(2) . . ?
C37 Cr4 C40 62.3(2) . . ?
C37 Cr4 C41 37.8(2) . . ?
C38 Cr4 Cr5 176.65(16) . . ?
C38 Cr4 Cr6 119.80(18) . . ?
C39 Cr4 Cr5 146.31(17) . . ?
C39 Cr4 Cr6 122.52(18) . . ?
C39 Cr4 C38 36.5(2) . . ?
C39 Cr4 C40 36.8(2) . . ?
C39 Cr4 C41 61.4(2) . . ?
C40 Cr4 Cr5 120.16(17) . . ?
C40 Cr4 Cr6 148.34(16) . . ?
C40 Cr4 C38 60.9(2) . . ?
C41 Cr4 Cr5 117.37(17) . . ?
C41 Cr4 Cr6 175.23(16) . . ?
C41 Cr4 C38 61.3(2) . . ?
C41 Cr4 C40 36.4(2) . . ?
Cr4 Cr5 Cr6 61.69(4) . . ?
N3 Cr5 Cr4 50.09(14) . . ?
N3 Cr5 Cr6 48.13(14) . . ?
N3 Cr5 N4 80.5(2) . . ?
N3 Cr5 C49 111.8(2) . . ?
N3 Cr5 C50 130.4(2) . . ?
N3 Cr5 C51 165.3(2) . . ?
N3 Cr5 C52 154.7(2) . . ?
N3 Cr5 C53 123.5(2) . . ?
N4 Cr5 Cr4 50.02(15) . . ?
N4 Cr5 Cr6 48.07(15) . . ?
N4 Cr5 C49 163.4(2) . . ?
N4 Cr5 C50 126.0(2) . . ?
N4 Cr5 C51 103.3(2) . . ?
N4 Cr5 C52 111.8(2) . . ?
N4 Cr5 C53 144.2(2) . . ?
C49 Cr5 Cr4 146.51(16) . . ?
C49 Cr5 Cr6 132.27(17) . . ?
C49 Cr5 C52 61.7(2) . . ?
C49 Cr5 C53 37.4(2) . . ?
C50 Cr5 Cr4 175.86(17) . . ?
C50 Cr5 Cr6 115.13(18) . . ?
C50 Cr5 C49 37.5(2) . . ?
C50 Cr5 C51 36.4(2) . . ?
C50 Cr5 C52 61.1(2) . . ?
C50 Cr5 C53 61.5(2) . . ?
C51 Cr5 Cr4 142.33(17) . . ?
C51 Cr5 Cr6 124.60(19) . . ?
C51 Cr5 C49 61.9(2) . . ?
C51 Cr5 C52 36.7(3) . . ?
C51 Cr5 C53 60.8(2) . . ?
C52 Cr5 Cr4 120.43(17) . . ?
C52 Cr5 Cr6 155.08(17) . . ?
C53 Cr5 Cr4 122.21(17) . . ?
C53 Cr5 Cr6 167.54(16) . . ?
C53 Cr5 C52 35.9(2) . . ?
Cr5 Cr6 Cr4 57.06(4) . . ?
N3 Cr6 Cr4 47.71(14) . . ?
N3 Cr6 Cr5 48.11(15) . . ?
N3 Cr6 C61 113.6(2) . . ?
N3 Cr6 C62 128.1(2) . . ?
N3 Cr6 C63 159.8(3) . . ?
N3 Cr6 C64 162.3(3) . . ?
N3 Cr6 C65 128.5(2) . . ?
N4 Cr6 Cr4 47.66(15) . . ?
N4 Cr6 Cr5 48.19(14) . . ?
N4 Cr6 N3 80.6(2) . . ?
N4 Cr6 C61 165.1(2) . . ?
N4 Cr6 C62 137.0(2) . . ?
N4 Cr6 C63 106.4(2) . . ?
N4 Cr6 C64 103.1(2) . . ?
N4 Cr6 C65 130.4(2) . . ?
C61 Cr6 Cr4 138.93(18) . . ?
C61 Cr6 Cr5 145.12(18) . . ?
C61 Cr6 C62 37.4(2) . . ?
C61 Cr6 C65 37.1(2) . . ?
C62 Cr6 Cr4 174.95(18) . . ?
C62 Cr6 Cr5 123.3(2) . . ?
C62 Cr6 C65 61.1(3) . . ?
C63 Cr6 Cr4 148.9(2) . . ?
C63 Cr6 Cr5 123.1(2) . . ?
C63 Cr6 C61 62.0(2) . . ?
C63 Cr6 C62 35.9(3) . . ?
C63 Cr6 C65 61.3(3) . . ?
C64 Cr6 Cr4 122.9(2) . . ?
C64 Cr6 Cr5 145.1(2) . . ?
C64 Cr6 C61 62.0(3) . . ?
C64 Cr6 C62 60.1(3) . . ?
C64 Cr6 C63 36.0(3) . . ?
C64 Cr6 C65 37.2(3) . . ?
C65 Cr6 Cr4 118.3(2) . . ?
C65 Cr6 Cr5 175.2(2) . . ?
C37 Si4 C47 108.6(3) . . ?
C46 Si4 C37 112.2(3) . . ?
C46 Si4 C47 106.4(4) . . ?
C46 Si4 C48 106.8(5) . . ?
C48 Si4 C37 113.5(4) . . ?
C48 Si4 C47 109.2(5) . . ?
C49 Si5 C58 109.1(4) . . ?
C49 Si5 C59 111.5(3) . . ?
C49 Si5 C60 112.5(4) . . ?
C58 Si5 C59 108.7(4) . . ?
C58 Si5 C60 106.6(5) . . ?
C59 Si5 C60 108.2(5) . . ?
C61 Si6 C70 113.8(4) . . ?
C61 Si6 C71 107.5(4) . . ?
C61 Si6 C72 112.4(4) . . ?
C71 Si6 C70 106.1(6) . . ?
C72 Si6 C70 107.2(6) . . ?
C72 Si6 C71 109.7(5) . . ?
Cr4 N3 Cr5 79.61(19) . . ?
Cr4 N3 Cr6 84.36(19) . . ?
Cr5 N3 Cr6 83.77(19) . . ?
Cr4 N4 Cr5 79.59(18) . . ?
Cr4 N4 Cr6 84.45(19) . . ?
Cr6 N4 Cr5 83.74(19) . . ?
Si4 C37 Cr4 125.7(3) . . ?
C38 C37 Cr4 71.9(3) . . ?
C38 C37 Si4 130.0(5) . . ?
C38 C37 C41 105.2(5) . . ?
C41 C37 Cr4 71.2(3) . . ?
C41 C37 Si4 124.6(5) . . ?
C37 C38 Cr4 70.9(3) . . ?
C37 C38 C42 126.4(6) . . ?
C39 C38 Cr4 71.3(3) . . ?
C39 C38 C37 109.7(6) . . ?
C39 C38 C42 123.9(6) . . ?
C42 C38 Cr4 126.2(5) . . ?
C38 C39 Cr4 72.2(4) . . ?
C38 C39 C40 107.7(6) . . ?
C38 C39 C43 128.0(7) . . ?
C40 C39 Cr4 71.8(3) . . ?
C40 C39 C43 124.3(6) . . ?
C43 C39 Cr4 122.5(5) . . ?
C39 C40 Cr4 71.4(3) . . ?
C39 C40 C44 124.7(6) . . ?
C41 C40 Cr4 71.6(3) . . ?
C41 C40 C39 108.5(5) . . ?
C41 C40 C44 126.7(6) . . ?
C44 C40 Cr4 123.6(4) . . ?
C37 C41 Cr4 71.0(3) . . ?
C37 C41 C45 125.6(6) . . ?
C40 C41 Cr4 72.0(4) . . ?
C40 C41 C37 108.8(6) . . ?
C40 C41 C45 125.5(6) . . ?
C45 C41 Cr4 125.9(5) . . ?
Si5 C49 Cr5 124.8(3) . . ?
C50 C49 Cr5 70.9(3) . . ?
C50 C49 Si5 130.3(5) . . ?
C50 C49 C53 105.5(5) . . ?
C53 C49 Cr5 71.5(3) . . ?
C53 C49 Si5 124.1(5) . . ?
C49 C50 Cr5 71.6(4) . . ?
C49 C50 C54 126.9(6) . . ?
C51 C50 Cr5 72.0(4) . . ?
C51 C50 C49 108.7(6) . . ?
C51 C50 C54 124.3(6) . . ?
C54 C50 Cr5 125.9(5) . . ?
C50 C51 Cr5 71.6(4) . . ?
C50 C51 C52 108.5(5) . . ?
C50 C51 C55 127.5(7) . . ?
C52 C51 Cr5 72.4(4) . . ?
C52 C51 C55 124.1(6) . . ?
C55 C51 Cr5 121.8(5) . . ?
C51 C52 Cr5 70.9(4) . . ?
C51 C52 C56 124.4(6) . . ?
C53 C52 Cr5 71.6(3) . . ?
C53 C52 C51 108.1(6) . . ?
C53 C52 C56 127.3(7) . . ?
C56 C52 Cr5 126.9(5) . . ?
C49 C53 Cr5 71.0(3) . . ?
C49 C53 C57 125.5(6) . . ?
C52 C53 Cr5 72.4(4) . . ?
C52 C53 C49 109.2(6) . . ?
C52 C53 C57 125.1(6) . . ?
C57 C53 Cr5 125.8(5) . . ?
Si6 C61 Cr6 127.8(3) . . ?
C62 C61 Cr6 71.4(4) . . ?
C62 C61 Si6 124.8(5) . . ?
C65 C61 Cr6 71.7(4) . . ?
C65 C61 Si6 129.1(5) . . ?
C65 C61 C62 105.6(6) . . ?
C61 C62 Cr6 71.1(4) . . ?
C61 C62 C66 124.4(7) . . ?
C63 C62 Cr6 71.8(4) . . ?
C63 C62 C61 109.6(7) . . ?
C63 C62 C66 125.7(7) . . ?
C66 C62 Cr6 127.5(5) . . ?
C62 C63 Cr6 72.3(4) . . ?
C62 C63 C67 125.4(10) . . ?
C64 C63 Cr6 71.5(4) . . ?
C64 C63 C62 108.3(7) . . ?
C64 C63 C67 126.3(9) . . ?
C67 C63 Cr6 123.6(6) . . ?
C63 C64 Cr6 72.5(4) . . ?
C63 C64 C65 109.2(6) . . ?
C63 C64 C68 126.2(8) . . ?
C65 C64 Cr6 72.3(4) . . ?
C65 C64 C68 124.6(9) . . ?
C68 C64 Cr6 121.0(5) . . ?
C61 C65 Cr6 71.1(4) . . ?
C61 C65 C69 126.5(7) . . ?
C64 C65 Cr6 70.5(4) . . ?
C64 C65 C61 107.2(7) . . ?
C64 C65 C69 126.2(7) . . ?
C69 C65 Cr6 125.5(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 Cr2 2.5862(14) . ?
Cr1 Cr3 2.4780(14) . ?
Cr1 N1 1.950(5) . ?
Cr1 N2 1.940(5) . ?
Cr1 C1 2.249(6) . ?
Cr1 C2 2.257(6) . ?
Cr1 C3 2.268(6) . ?
Cr1 C4 2.270(6) . ?
Cr1 C5 2.262(6) . ?
Cr2 Cr3 2.6559(15) . ?
Cr2 N1 1.947(5) . ?
Cr2 N2 1.947(5) . ?
Cr2 C13 2.254(6) . ?
Cr2 C14 2.264(6) . ?
Cr2 C15 2.247(6) . ?
Cr2 C16 2.250(6) . ?
Cr2 C17 2.256(6) . ?
Cr3 N1 1.952(5) . ?
Cr3 N2 1.957(5) . ?
Cr3 C25 2.244(6) . ?
Cr3 C26 2.248(6) . ?
Cr3 C27 2.267(6) . ?
Cr3 C28 2.272(6) . ?
Cr3 C29 2.261(6) . ?
Si1 C1 1.865(6) . ?
Si1 C10 1.858(8) . ?
Si1 C11 1.873(7) . ?
Si1 C12 1.864(8) . ?
Si2 C13 1.859(6) . ?
Si2 C22 1.838(9) . ?
Si2 C23 1.874(8) . ?
Si2 C24 1.879(11) . ?
Si3 C25 1.854(6) . ?
Si3 C34 1.875(14) . ?
Si3 C35 1.871(15) . ?
Si3 C36 1.876(17) . ?
Si3 C34A 1.869(15) . ?
Si3 C36A 1.883(14) . ?
Si3 C35A 1.872(15) . ?
C1 C2 1.424(9) . ?
C1 C5 1.454(8) . ?
C2 C3 1.420(9) . ?
C2 C6 1.509(9) . ?
C3 C4 1.407(10) . ?
C3 C7 1.500(9) . ?
C4 C5 1.414(9) . ?
C4 C8 1.505(9) . ?
C5 C9 1.495(9) . ?
C13 C14 1.452(9) . ?
C13 C17 1.449(9) . ?
C14 C15 1.415(10) . ?
C14 C18 1.486(10) . ?
C15 C16 1.395(10) . ?
C15 C19 1.520(9) . ?
C16 C17 1.416(9) . ?
C16 C20 1.511(10) . ?
C17 C21 1.512(9) . ?
C25 C26 1.434(9) . ?
C25 C29 1.446(8) . ?
C26 C27 1.410(9) . ?
C26 C30 1.513(9) . ?
C27 C28 1.425(10) . ?
C27 C31 1.503(9) . ?
C28 C29 1.394(9) . ?
C28 C32 1.508(9) . ?
C29 C33 1.512(9) . ?
Cr4 Cr5 2.4926(15) . ?
Cr4 Cr6 2.6149(15) . ?
Cr4 N3 1.944(5) . ?
Cr4 N4 1.942(5) . ?
Cr4 C37 2.252(6) . ?
Cr4 C38 2.264(6) . ?
Cr4 C39 2.252(6) . ?
Cr4 C40 2.258(6) . ?
Cr4 C41 2.253(6) . ?
Cr5 Cr6 2.6038(15) . ?
Cr5 N3 1.950(5) . ?
Cr5 N4 1.952(5) . ?
Cr5 C49 2.256(6) . ?
Cr5 C50 2.247(6) . ?
Cr5 C51 2.253(6) . ?
Cr5 C52 2.273(6) . ?
Cr5 C53 2.263(6) . ?
Cr6 N3 1.950(5) . ?
Cr6 N4 1.949(5) . ?
Cr6 C61 2.259(6) . ?
Cr6 C62 2.264(7) . ?
Cr6 C63 2.258(7) . ?
Cr6 C64 2.245(6) . ?
Cr6 C65 2.268(6) . ?
Si4 C37 1.857(6) . ?
Si4 C46 1.851(8) . ?
Si4 C47 1.880(9) . ?
Si4 C48 1.856(9) . ?
Si5 C49 1.858(6) . ?
Si5 C58 1.865(8) . ?
Si5 C59 1.872(8) . ?
Si5 C60 1.878(9) . ?
Si6 C61 1.855(7) . ?
Si6 C70 1.877(11) . ?
Si6 C71 1.875(9) . ?
Si6 C72 1.868(9) . ?
C37 C38 1.440(9) . ?
C37 C41 1.459(9) . ?
C38 C39 1.413(9) . ?
C38 C42 1.523(10) . ?
C39 C40 1.424(10) . ?
C39 C43 1.485(9) . ?
C40 C41 1.410(9) . ?
C40 C44 1.529(8) . ?
C41 C45 1.495(9) . ?
C49 C50 1.448(9) . ?
C49 C53 1.450(9) . ?
C50 C51 1.407(9) . ?
C50 C54 1.504(10) . ?
C51 C52 1.425(10) . ?
C51 C55 1.489(9) . ?
C52 C53 1.399(9) . ?
C52 C56 1.504(9) . ?
C53 C57 1.513(9) . ?
C61 C62 1.452(10) . ?
C61 C65 1.442(10) . ?
C62 C63 1.395(11) . ?
C62 C66 1.510(11) . ?
C63 C64 1.393(12) . ?
C63 C67 1.509(11) . ?
C64 C65 1.440(11) . ?
C64 C68 1.506(11) . ?
C65 C69 1.477(11) . ?
