#------------------------------------------------------------------------------
#$Date: 2021-11-04 01:16:15 +0200 (Thu, 04 Nov 2021) $
#$Revision: 270273 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565105.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_1565105
loop_
_publ_author_name
'Bartholomew, Amymarie K.'
'Chen, Yu-Sheng'
'Grass Wang, Suyin'
'Bu, Wei'
'Dong, Yuyang'
'Juda, Cristin E.'
'Betley, Theodore'
'Anderton, Kevin J.'
'Musgrave, Rebecca A.'
_publ_section_title
;
 Revealing Redox Isomerism in Trichromium Imides by Anomalous Diffraction
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04819H
_journal_year                    2021
_chemical_formula_moiety         'C54 H76 Cr3 N8 Si3, C4 H10 O1'
_chemical_formula_sum            'C58 H86 Cr3 N8 O Si3'
_chemical_formula_weight         1151.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-11-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_audit_update_record
;
2019-08-26 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                104.1910(10)
_cell_angle_beta                 90.5520(10)
_cell_angle_gamma                105.9240(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4743(5)
_cell_length_b                   14.4695(7)
_cell_length_c                   17.6459(8)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.55
_cell_measurement_theta_min      2.23
_cell_volume                     2959.2(2)
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS,2016)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Si 1 1 1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            62323
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         15.568
_diffrn_reflns_theta_min         0.971
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_correction_T_min  0.6086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1668 before and 0.0873 after correction.
The Ratio of minimum to maximum transmission is 0.8181.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       'medium rectangular block'
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         13259
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0377P)²+2.1281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9556
_reflns_number_total             13259
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04819h2.cif
_cod_data_source_block           tbsLCr3NPh_2
_cod_database_code               1565105
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C29) = Uanis(C29A)
Uanis(C28) = Uanis(C28A)
Uanis(C30) = Uanis(C30A)
Uanis(O8) = Uanis(O7)
Uanis(C82) = Uanis(C72)
Uanis(C81) = Uanis(C71)
Uanis(C83) = Uanis(C73)
Uanis(C84) = Uanis(C74)
3. Same fragment restrains
{C81, C82, O8, C83, C84} sigma for 1-2: 0.02, 1-3: 0.04
as
{C71, C72, O7, C73, C74}
4. Others
 Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(2)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(2)
 Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(3)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(3)
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(O7)=
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=1-FVAR(4)
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(O8)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C3(H3), C4AA(H4AA), C5(H5)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5AA(H5AA,H5AB), C6(H6A,H6B), C72(H72A,H72B), C73(H73A,H73B),
 C82(H82A,H82B), C83(H83A,H83B)
5.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17), C18(H18),
 C21(H21), C22(H22), C23(H23), C24(H24), C44(H44), C45(H45), C46(H46), C47(H47),
  C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
5.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C28A(H28D,H28E,
 H28F), C29(H29A,H29B,H29C), C29A(H29D,H29E,H29F), C30(H30A,H30B,H30C),
 C30A(H30D,H30E,H30F), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C40A(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42A(H42A,H42B,H42C),
 C71(H71A,H71B,H71C), C74(H74A,H74B,H74C), C81(H81A,H81B,H81C), C84(H84A,H84B,
 H84C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.45063(4) 0.51603(3) 0.81337(3) 0.01332(10) Uani 1 1 d . . . . .
Cr2 Cr 0.54397(3) 0.71873(3) 0.78988(3) 0.01344(11) Uani 1 1 d . . . . .
Cr3 Cr 0.36421(3) 0.67854(3) 0.87186(3) 0.01283(10) Uani 1 1 d . . . . .
Si1 Si 0.64660(7) 0.79329(6) 0.64585(5) 0.01857(17) Uani 1 1 d . . . . .
Si2 Si 0.14722(6) 0.76638(6) 0.87088(5) 0.01580(17) Uani 1 1 d . . . . .
Si3 Si 0.20407(6) 0.33811(6) 0.74257(5) 0.01815(17) Uani 1 1 d . . . . .
N1 N 0.61729(18) 0.63205(16) 0.82845(13) 0.0140(5) Uani 1 1 d . . . . .
N2 N 0.64731(18) 0.72023(17) 0.71096(13) 0.0172(5) Uani 1 1 d . . . . .
N3 N 0.50317(18) 0.78718(16) 0.89614(13) 0.0133(5) Uani 1 1 d . . . . .
N4 N 0.29040(18) 0.78072(17) 0.86719(13) 0.0157(5) Uani 1 1 d . . . . .
N5 N 0.42467(18) 0.59185(16) 0.92373(13) 0.0133(5) Uani 1 1 d . . . . .
N6 N 0.28905(18) 0.43465(16) 0.81746(13) 0.0158(5) Uani 1 1 d . . . . .
N7 N 0.50322(18) 0.42312(17) 0.76713(13) 0.0168(5) Uani 1 1 d . . . . .
N8 N 0.40068(18) 0.61646(16) 0.76990(13) 0.0134(5) Uani 1 1 d . . . . .
C3 C 0.5832(2) 0.8077(2) 0.96570(15) 0.0151(5) Uani 1 1 d . . . . .
H3 H 0.6013 0.8787 0.9923 0.018 Uiso 1 1 calc R . . . .
C4 C 0.5307(2) 0.7491(2) 1.02325(16) 0.0168(6) Uani 1 1 d . . . . .
H4A H 0.4596 0.7618 1.0356 0.020 Uiso 1 1 calc R . . . .
H4B H 0.5791 0.7720 1.0715 0.020 Uiso 1 1 calc R . . . .
C4AA C 0.6768(2) 0.6724(2) 0.90954(16) 0.0159(6) Uani 1 1 d . . . . .
H4AA H 0.7517 0.6635 0.9052 0.019 Uiso 1 1 calc R . . . .
C5 C 0.5115(2) 0.6364(2) 0.99089(16) 0.0154(6) Uani 1 1 d . . . . .
H5 H 0.4862 0.6045 1.0331 0.019 Uiso 1 1 calc R . . . .
C5AA C 0.6923(2) 0.7837(2) 0.94171(16) 0.0166(6) Uani 1 1 d . . . . .
H5AA H 0.7220 0.8176 0.9021 0.020 Uiso 1 1 calc R . . . .
H5AB H 0.7466 0.8089 0.9869 0.020 Uiso 1 1 calc R . . . .
C6 C 0.6207(2) 0.6158(2) 0.96748(16) 0.0176(6) Uani 1 1 d . . . . .
H6A H 0.6067 0.5451 0.9442 0.021 Uiso 1 1 calc R . . . .
H6B H 0.6714 0.6337 1.0142 0.021 Uiso 1 1 calc R . . . .
C7 C 0.6951(2) 0.6057(2) 0.77225(16) 0.0166(6) Uani 1 1 d . . . . .
C8 C 0.7093(2) 0.6524(2) 0.71092(16) 0.0180(6) Uani 1 1 d . . . . .
C9 C 0.7839(2) 0.6287(2) 0.65539(17) 0.0234(6) Uani 1 1 d . . . . .
H9 H 0.7920 0.6559 0.6125 0.028 Uiso 1 1 calc R . . . .
C10 C 0.8455(2) 0.5652(2) 0.66419(18) 0.0264(7) Uani 1 1 d . . . . .
H10 H 0.8961 0.5514 0.6277 0.032 Uiso 1 1 calc R . . . .
C11 C 0.8329(2) 0.5219(2) 0.72628(18) 0.0255(7) Uani 1 1 d . . . . .
H11 H 0.8748 0.4794 0.7318 0.031 Uiso 1 1 calc R . . . .
C12 C 0.7573(2) 0.5422(2) 0.78045(18) 0.0212(6) Uani 1 1 d . . . . .
H12 H 0.7482 0.5132 0.8224 0.025 Uiso 1 1 calc R . . . .
C13 C 0.4840(2) 0.87322(19) 0.87822(15) 0.0144(5) Uani 1 1 d . . . . .
C14 C 0.3709(2) 0.8660(2) 0.85938(16) 0.0161(6) Uani 1 1 d . . . . .
C15 C 0.3511(2) 0.9447(2) 0.83383(17) 0.0207(6) Uani 1 1 d . . . . .
H15 H 0.2785 0.9414 0.8180 0.025 Uiso 1 1 calc R . . . .
C16 C 0.4378(2) 1.0272(2) 0.83176(18) 0.0229(6) Uani 1 1 d . . . . .
H16 H 0.4225 1.0783 0.8144 0.028 Uiso 1 1 calc R . . . .
C17 C 0.5470(2) 1.0352(2) 0.85501(17) 0.0215(6) Uani 1 1 d . . . . .
H17 H 0.6041 1.0922 0.8552 0.026 Uiso 1 1 calc R . . . .
C18 C 0.5701(2) 0.9580(2) 0.87789(16) 0.0172(6) Uani 1 1 d . . . . .
H18 H 0.6433 0.9623 0.8932 0.021 Uiso 1 1 calc R . . . .
C19 C 0.3142(2) 0.5522(2) 0.94424(16) 0.0150(5) Uani 1 1 d . . . . .
C20 C 0.2468(2) 0.46824(19) 0.88775(16) 0.0155(6) Uani 1 1 d . . . . .
C21 C 0.1409(2) 0.4221(2) 0.91053(17) 0.0204(6) Uani 1 1 d . . . . .
H21 H 0.0932 0.3672 0.8752 0.024 Uiso 1 1 calc R . . . .
C22 C 0.1067(2) 0.4560(2) 0.98300(18) 0.0220(6) Uani 1 1 d . . . . .
H22 H 0.0377 0.4221 0.9963 0.026 Uiso 1 1 calc R . . . .
C23 C 0.1732(2) 0.5401(2) 1.03732(17) 0.0201(6) Uani 1 1 d . . . . .
H23 H 0.1485 0.5634 1.0859 0.024 Uiso 1 1 calc R . . . .
C24 C 0.2753(2) 0.5876(2) 1.01738(16) 0.0185(6) Uani 1 1 d . . . . .
H24 H 0.3201 0.6443 1.0527 0.022 Uiso 1 1 calc R . . . .
C25 C 0.6259(3) 0.7223(2) 0.54069(17) 0.0279(7) Uani 1 1 d . . . . .
H25A H 0.6904 0.7000 0.5265 0.042 Uiso 1 1 calc GR . . . .
H25B H 0.6156 0.7645 0.5086 0.042 Uiso 1 1 calc GR . . . .
H25C H 0.5609 0.6659 0.5329 0.042 Uiso 1 1 calc GR . . . .
C26 C 0.5194(2) 0.8370(2) 0.66803(18) 0.0247(7) Uani 1 1 d . . . . .
H26A H 0.4549 0.7805 0.6622 0.037 Uiso 1 1 calc GR . . . .
H26B H 0.5092 0.8750 0.6324 0.037 Uiso 1 1 calc GR . . . .
H26C H 0.5288 0.8778 0.7209 0.037 Uiso 1 1 calc GR . . . .
C27 C 0.7763(3) 0.9040(2) 0.66263(18) 0.0251(7) Uani 1 1 d . . . . .
C28 C 0.8809(11) 0.8703(8) 0.6318(9) 0.046(3) Uani 0.75(4) 1 d . . P A 1
H28A H 0.8975 0.8281 0.6618 0.068 Uiso 0.75(4) 1 calc GR . P A 1
H28B H 0.9441 0.9277 0.6372 0.068 Uiso 0.75(4) 1 calc GR . P A 1
H28C H 0.8651 0.8343 0.5776 0.068 Uiso 0.75(4) 1 calc GR . P A 1
C28A C 0.859(3) 0.884(3) 0.612(3) 0.046(3) Uani 0.25(4) 1 d . . P A 2
H28D H 0.8825 0.8298 0.6220 0.068 Uiso 0.25(4) 1 calc GR . P A 2
H28E H 0.9219 0.9417 0.6200 0.068 Uiso 0.25(4) 1 calc GR . P A 2
H28F H 0.8280 0.8653 0.5581 0.068 Uiso 0.25(4) 1 calc GR . P A 2
C29 C 0.7576(15) 0.9765(14) 0.6154(19) 0.063(5) Uani 0.69(6) 1 d . . P A 1
H29A H 0.7407 0.9419 0.5609 0.095 Uiso 0.69(6) 1 calc GR . P A 1
H29B H 0.8241 1.0311 0.6216 0.095 Uiso 0.69(6) 1 calc GR . P A 1
H29C H 0.6963 1.0012 0.6345 0.095 Uiso 0.69(6) 1 calc GR . P A 1
C29A C 0.748(4) 0.990(3) 0.646(3) 0.063(5) Uani 0.31(6) 1 d . . P A 2
H29D H 0.7044 0.9696 0.5967 0.095 Uiso 0.31(6) 1 calc GR . P A 2
H29E H 0.8155 1.0408 0.6443 0.095 Uiso 0.31(6) 1 calc GR . P A 2
H29F H 0.7056 1.0162 0.6869 0.095 Uiso 0.31(6) 1 calc GR . P A 2
C30 C 0.800(2) 0.961(2) 0.7486(15) 0.046(4) Uani 0.58(5) 1 d . . P A 1
H30A H 0.7403 0.9904 0.7644 0.069 Uiso 0.58(5) 1 calc GR . P A 1
H30B H 0.8692 1.0127 0.7557 0.069 Uiso 0.58(5) 1 calc GR . P A 1
H30C H 0.8040 0.9166 0.7800 0.069 Uiso 0.58(5) 1 calc GR . P A 1
C30A C 0.820(3) 0.935(3) 0.749(2) 0.046(4) Uani 0.42(5) 1 d . . P A 2
H30D H 0.7630 0.9528 0.7809 0.069 Uiso 0.42(5) 1 calc GR . P A 2
H30E H 0.8850 0.9916 0.7577 0.069 Uiso 0.42(5) 1 calc GR . P A 2
H30F H 0.8389 0.8811 0.7625 0.069 Uiso 0.42(5) 1 calc GR . P A 2
C31 C 0.0801(3) 0.7926(2) 0.78579(18) 0.0262(7) Uani 1 1 d . . . . .
H31A H 0.0866 0.8624 0.7969 0.039 Uiso 1 1 calc GR . . . .
H31B H 0.0025 0.7553 0.7775 0.039 Uiso 1 1 calc GR . . . .
H31C H 0.1169 0.7735 0.7395 0.039 Uiso 1 1 calc GR . . . .
C32 C 0.0828(2) 0.6330(2) 0.86856(18) 0.0215(6) Uani 1 1 d . . . . .
H32A H 0.0977 0.5916 0.8208 0.032 Uiso 1 1 calc GR . . . .
H32B H 0.0034 0.6206 0.8712 0.032 Uiso 1 1 calc GR . . . .
H32C H 0.1141 0.6183 0.9125 0.032 Uiso 1 1 calc GR . . . .
C33 C 0.1147(2) 0.8446(2) 0.96634(18) 0.0201(6) Uani 1 1 d . . . . .
C34 C 0.1647(3) 0.8209(2) 1.03592(17) 0.0270(7) Uani 1 1 d . . . . .
H34A H 0.1331 0.7518 1.0338 0.040 Uiso 1 1 calc GR . . . .
H34B H 0.1482 0.8609 1.0839 0.040 Uiso 1 1 calc GR . . . .
H34C H 0.2443 0.8351 1.0339 0.040 Uiso 1 1 calc GR . . . .
C35 C -0.0127(2) 0.8214(2) 0.9693(2) 0.0279(7) Uani 1 1 d . . . . .
H35A H -0.0446 0.8334 0.9241 0.042 Uiso 1 1 calc GR . . . .
H35B H -0.0296 0.8634 1.0160 0.042 Uiso 1 1 calc GR . . . .
H35C H -0.0436 0.7530 0.9695 0.042 Uiso 1 1 calc GR . . . .
C36 C 0.1616(3) 0.9563(2) 0.9729(2) 0.0293(7) Uani 1 1 d . . . . .
H36A H 0.2414 0.9730 0.9715 0.044 Uiso 1 1 calc GR . . . .
H36B H 0.1431 0.9936 1.0214 0.044 Uiso 1 1 calc GR . . . .
H36C H 0.1295 0.9723 0.9298 0.044 Uiso 1 1 calc GR . . . .
C37 C 0.0617(3) 0.3558(2) 0.7276(2) 0.0305(7) Uani 1 1 d . . . . .
H37A H 0.0087 0.3154 0.7539 0.046 Uiso 1 1 calc GR . . . .
H37B H 0.0388 0.3365 0.6725 0.046 Uiso 1 1 calc GR . . . .
H37C H 0.0654 0.4245 0.7486 0.046 Uiso 1 1 calc GR . . . .
C38 C 0.2653(3) 0.3367(2) 0.64741(18) 0.0287(7) Uani 1 1 d . . . . .
H38A H 0.2589 0.3932 0.6304 0.043 Uiso 1 1 calc GR . . . .
H38B H 0.2261 0.2768 0.6092 0.043 Uiso 1 1 calc GR . . . .
H38C H 0.3428 0.3395 0.6533 0.043 Uiso 1 1 calc GR . . . .
C39 C 0.1867(3) 0.2089(2) 0.75796(19) 0.0263(7) Uani 1 1 d . . . . .
C40A C 0.3015(3) 0.1901(3) 0.7557(3) 0.0538(12) Uani 1 1 d . . . . .
H40A H 0.3318 0.1975 0.7071 0.081 Uiso 1 1 calc GR . . . .
H40B H 0.2940 0.1239 0.7602 0.081 Uiso 1 1 calc GR . . . .
H40C H 0.3507 0.2372 0.7986 0.081 Uiso 1 1 calc GR . . . .
C41 C 0.1107(3) 0.1309(2) 0.6893(2) 0.0342(8) Uani 1 1 d . . . . .
H41A H 0.0381 0.1416 0.6885 0.051 Uiso 1 1 calc GR . . . .
H41B H 0.1037 0.0656 0.6956 0.051 Uiso 1 1 calc GR . . . .
H41C H 0.1428 0.1369 0.6409 0.051 Uiso 1 1 calc GR . . . .
C42A C 0.1388(4) 0.1917(3) 0.8337(2) 0.0572(13) Uani 1 1 d . . . . .
H42A H 0.1854 0.2394 0.8775 0.086 Uiso 1 1 calc GR . . . .
H42B H 0.1361 0.1257 0.8366 0.086 Uiso 1 1 calc GR . . . .
H42C H 0.0646 0.1991 0.8348 0.086 Uiso 1 1 calc GR . . . .
C43 C 0.5567(2) 0.3582(2) 0.72538(17) 0.0188(6) Uani 1 1 d . . . . .
C44 C 0.5725(2) 0.3527(2) 0.64623(18) 0.0236(6) Uani 1 1 d . . . . .
H44 H 0.5456 0.3926 0.6214 0.028 Uiso 1 1 calc R . . . .
C45 C 0.6280(3) 0.2882(2) 0.60478(19) 0.0306(7) Uani 1 1 d . . . . .
H45 H 0.6379 0.2846 0.5521 0.037 Uiso 1 1 calc R . . . .
C46 C 0.6688(3) 0.2293(3) 0.6410(2) 0.0379(9) Uani 1 1 d . . . . .
H46 H 0.7068 0.1868 0.6130 0.046 Uiso 1 1 calc R . . . .
C47 C 0.6532(3) 0.2332(3) 0.7193(2) 0.0365(8) Uani 1 1 d . . . . .
H47 H 0.6803 0.1930 0.7436 0.044 Uiso 1 1 calc R . . . .
C48 C 0.5975(3) 0.2968(2) 0.76102(18) 0.0249(7) Uani 1 1 d . . . . .
H48 H 0.5870 0.2990 0.8135 0.030 Uiso 1 1 calc R . . . .
C49 C 0.3455(2) 0.5952(2) 0.69422(16) 0.0171(6) Uani 1 1 d . . . . .
C50 C 0.3975(2) 0.5633(2) 0.62694(16) 0.0199(6) Uani 1 1 d . . . . .
H50 H 0.4684 0.5550 0.6320 0.024 Uiso 1 1 calc R . . . .
C51 C 0.3451(3) 0.5439(2) 0.55303(18) 0.0265(7) Uani 1 1 d . . . . .
H51 H 0.3809 0.5222 0.5090 0.032 Uiso 1 1 calc R . . . .
C52 C 0.2410(3) 0.5562(3) 0.54385(19) 0.0411(9) Uani 1 1 d . . . . .
H52 H 0.2063 0.5438 0.4940 0.049 Uiso 1 1 calc R . . . .
C53 C 0.1885(3) 0.5873(4) 0.6100(2) 0.0528(12) Uani 1 1 d . . . . .
H53 H 0.1173 0.5947 0.6046 0.063 Uiso 1 1 calc R . . . .
C54 C 0.2408(3) 0.6074(3) 0.68397(19) 0.0354(8) Uani 1 1 d . . . . .
H54 H 0.2048 0.6296 0.7277 0.042 Uiso 1 1 calc R . . . .
C71 C 0.3989(8) 0.0111(6) 0.5772(5) 0.131(4) Uani 0.872(6) 1 d D . P B -2
H71A H 0.4332 -0.0281 0.5384 0.197 Uiso 0.872(6) 1 calc GR . P B -2
H71B H 0.4519 0.0467 0.6216 0.197 Uiso 0.872(6) 1 calc GR . P B -2
H71C H 0.3753 0.0574 0.5552 0.197 Uiso 0.872(6) 1 calc GR . P B -2
C72 C 0.2989(6) -0.0564(6) 0.6030(4) 0.084(2) Uani 0.872(6) 1 d D . P B -2
H72A H 0.3236 -0.0938 0.6347 0.100 Uiso 0.872(6) 1 calc R . P B -2
H72B H 0.2560 -0.0168 0.6345 0.100 Uiso 0.872(6) 1 calc R . P B -2
O7 O 0.2325(4) -0.1211(4) 0.5377(2) 0.0880(17) Uani 0.872(6) 1 d D . P B -2
C73 C 0.1397(6) -0.1922(7) 0.5564(4) 0.089(2) Uani 0.872(6) 1 d D . P B -2
H73A H 0.0975 -0.1584 0.5937 0.106 Uiso 0.872(6) 1 calc R . P B -2
H73B H 0.1663 -0.2363 0.5803 0.106 Uiso 0.872(6) 1 calc R . P B -2
C74 C 0.0681(7) -0.2496(8) 0.4854(4) 0.124(4) Uani 0.872(6) 1 d D . P B -2
H74A H 0.1103 -0.2828 0.4486 0.185 Uiso 0.872(6) 1 calc GR . P B -2
H74B H 0.0406 -0.2059 0.4626 0.185 Uiso 0.872(6) 1 calc GR . P B -2
H74C H 0.0062 -0.2981 0.4982 0.185 Uiso 0.872(6) 1 calc GR . P B -2
C81 C 0.341(4) -0.077(4) 0.534(3) 0.131(4) Uani 0.128(6) 1 d D . P B -1
H81A H 0.3083 -0.0917 0.4811 0.197 Uiso 0.128(6) 1 calc GR . P B -1
H81B H 0.3929 -0.1150 0.5347 0.197 Uiso 0.128(6) 1 calc GR . P B -1
H81C H 0.3806 -0.0071 0.5507 0.197 Uiso 0.128(6) 1 calc GR . P B -1
C82 C 0.251(3) -0.102(4) 0.588(2) 0.084(2) Uani 0.128(6) 1 d D . P B -1
H82A H 0.2631 -0.1529 0.6110 0.100 Uiso 0.128(6) 1 calc R . P B -1
H82B H 0.2542 -0.0436 0.6297 0.100 Uiso 0.128(6) 1 calc R . P B -1
O8 O 0.145(3) -0.137(3) 0.5474(19) 0.0880(17) Uani 0.128(6) 1 d D . P B -1
C83 C 0.123(3) -0.239(3) 0.509(4) 0.089(2) Uani 0.128(6) 1 d D . P B -1
H83A H 0.1618 -0.2684 0.5395 0.106 Uiso 0.128(6) 1 calc R . P B -1
H83B H 0.1554 -0.2435 0.4587 0.106 Uiso 0.128(6) 1 calc R . P B -1
C84 C 0.007(4) -0.300(4) 0.493(3) 0.124(4) Uani 0.128(6) 1 d D . P B -1
H84A H -0.0280 -0.2956 0.5416 0.185 Uiso 0.128(6) 1 calc GR . P B -1
H84B H 0.0053 -0.3680 0.4702 0.185 Uiso 0.128(6) 1 calc GR . P B -1
H84C H -0.0316 -0.2772 0.4578 0.185 Uiso 0.128(6) 1 calc GR . P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.1620 0.2220 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0020 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0270 0.0230 '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 55.100(14) . . ?
N1 Cr1 Cr2 41.61(6) . . ?
N1 Cr1 Cr3 85.13(6) . . ?
N5 Cr1 Cr2 84.10(6) . . ?
N5 Cr1 Cr3 45.38(6) . . ?
N5 Cr1 N1 86.31(8) . . ?
N6 Cr1 Cr2 131.16(6) . . ?
N6 Cr1 Cr3 82.98(6) . . ?
N6 Cr1 N1 167.24(9) . . ?
N6 Cr1 N5 82.06(9) . . ?
N7 Cr1 Cr2 119.49(8) . . ?
N7 Cr1 Cr3 172.49(8) . . ?
N7 Cr1 N1 93.12(9) . . ?
N7 Cr1 N5 141.89(10) . . ?
N7 Cr1 N6 99.26(10) . . ?
N7 Cr1 N8 129.63(10) . . ?
N8 Cr1 Cr2 40.49(6) . . ?
N8 Cr1 Cr3 42.90(6) . . ?
N8 Cr1 N1 82.00(8) . . ?
N8 Cr1 N5 88.08(9) . . ?
N8 Cr1 N6 92.35(9) . . ?
Cr3 Cr2 Cr1 59.574(15) . . ?
N1 Cr2 Cr1 49.12(6) . . ?
N1 Cr2 Cr3 94.52(7) . . ?
N1 Cr2 N3 96.53(9) . . ?
N2 Cr2 Cr1 111.95(7) . . ?
N2 Cr2 Cr3 165.20(7) . . ?
N2 Cr2 N1 86.74(9) . . ?
N2 Cr2 N3 148.14(10) . . ?
N2 Cr2 N8 119.61(10) . . ?
N3 Cr2 Cr1 93.39(6) . . ?
N3 Cr2 Cr3 46.41(6) . . ?
N8 Cr2 Cr1 42.62(6) . . ?
N8 Cr2 Cr3 45.67(6) . . ?
N8 Cr2 N1 91.62(9) . . ?
N8 Cr2 N3 92.05(9) . . ?
Cr2 Cr3 Cr1 65.325(16) . . ?
N3 Cr3 Cr1 100.00(6) . . ?
N3 Cr3 Cr2 48.94(6) . . ?
N3 Cr3 N4 85.99(9) . . ?
N3 Cr3 N5 93.51(9) . . ?
N3 Cr3 C19 123.05(9) . . ?
N4 Cr3 Cr1 156.94(7) . . ?
N4 Cr3 Cr2 104.55(7) . . ?
N4 Cr3 N5 155.68(9) . . ?
N4 Cr3 C19 128.01(9) . . ?
N5 Cr3 Cr1 46.90(6) . . ?
N5 Cr3 Cr2 93.13(6) . . ?
N5 Cr3 C19 35.96(8) . . ?
N8 Cr3 Cr1 45.94(7) . . ?
N8 Cr3 Cr2 46.39(7) . . ?
N8 Cr3 N3 95.30(9) . . ?
N8 Cr3 N4 111.65(9) . . ?
N8 Cr3 N5 92.62(9) . . ?
N8 Cr3 C19 107.52(9) . . ?
C19 Cr3 Cr1 66.80(6) . . ?
C19 Cr3 Cr2 127.27(6) . . ?
N2 Si1 C25 113.77(13) . . ?
N2 Si1 C26 103.33(12) . . ?
N2 Si1 C27 112.49(13) . . ?
C25 Si1 C26 106.78(15) . . ?
C25 Si1 C27 110.00(14) . . ?
C26 Si1 C27 110.09(14) . . ?
N4 Si2 C31 114.31(13) . . ?
N4 Si2 C32 105.51(12) . . ?
N4 Si2 C33 111.74(12) . . ?
C31 Si2 C33 109.46(13) . . ?
C32 Si2 C31 107.88(14) . . ?
C32 Si2 C33 107.58(13) . . ?
N6 Si3 C37 111.92(13) . . ?
N6 Si3 C38 110.48(13) . . ?
N6 Si3 C39 113.65(13) . . ?
C37 Si3 C39 109.37(15) . . ?
C38 Si3 C37 104.99(15) . . ?
C38 Si3 C39 105.91(15) . . ?
Cr2 N1 Cr1 89.27(8) . . ?
C4AA N1 Cr1 117.61(16) . . ?
C4AA N1 Cr2 117.01(16) . . ?
C7 N1 Cr1 114.13(16) . . ?
C7 N1 Cr2 107.88(17) . . ?
C7 N1 C4AA 109.5(2) . . ?
Si1 N2 Cr2 119.15(12) . . ?
C8 N2 Cr2 111.76(18) . . ?
C8 N2 Si1 128.88(19) . . ?
Cr3 N3 Cr2 84.66(9) . . ?
C3 N3 Cr2 117.71(16) . . ?
C3 N3 Cr3 123.79(17) . . ?
C13 N3 Cr2 100.01(15) . . ?
C13 N3 Cr3 109.05(16) . . ?
C13 N3 C3 115.6(2) . . ?
Si2 N4 Cr3 125.28(13) . . ?
C14 N4 Cr3 108.94(17) . . ?
C14 N4 Si2 125.77(18) . . ?
Cr3 N5 Cr1 87.72(9) . . ?
C5 N5 Cr1 124.83(16) . . ?
C5 N5 Cr3 120.83(16) . . ?
C19 N5 Cr1 111.69(16) . . ?
C19 N5 Cr3 88.14(14) . . ?
C19 N5 C5 115.0(2) . . ?
Si3 N6 Cr1 127.54(13) . . ?
C20 N6 Cr1 111.82(17) . . ?
C20 N6 Si3 120.52(18) . . ?
C43 N7 Cr1 171.5(2) . . ?
Cr2 N8 Cr1 96.90(9) . . ?
Cr3 N8 Cr1 91.16(9) . . ?
Cr3 N8 Cr2 87.93(9) . . ?
C49 N8 Cr1 124.48(17) . . ?
C49 N8 Cr2 115.49(17) . . ?
C49 N8 Cr3 131.23(17) . . ?
N3 C3 H3 108.2 . . ?
N3 C3 C4 110.8(2) . . ?
N3 C3 C5AA 111.6(2) . . ?
C4 C3 H3 108.2 . . ?
C4 C3 C5AA 109.8(2) . . ?
C5AA C3 H3 108.2 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C3 C4 C5 112.5(2) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
N1 C4AA H4AA 106.9 . . ?
N1 C4AA C5AA 112.6(2) . . ?
N1 C4AA C6 112.8(2) . . ?
C5AA C4AA H4AA 106.9 . . ?
C6 C4AA H4AA 106.9 . . ?
C6 C4AA C5AA 110.4(2) . . ?
N5 C5 C4 112.8(2) . . ?
N5 C5 H5 107.9 . . ?
N5 C5 C6 110.3(2) . . ?
C4 C5 H5 107.9 . . ?
C6 C5 C4 109.7(2) . . ?
C6 C5 H5 107.9 . . ?
C3 C5AA H5AA 109.0 . . ?
C3 C5AA H5AB 109.0 . . ?
C4AA C5AA C3 112.9(2) . . ?
C4AA C5AA H5AA 109.0 . . ?
C4AA C5AA H5AB 109.0 . . ?
H5AA C5AA H5AB 107.8 . . ?
C4AA C6 H6A 108.9 . . ?
C4AA C6 H6B 108.9 . . ?
C5 C6 C4AA 113.2(2) . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 N1 116.4(2) . . ?
C12 C7 N1 122.5(3) . . ?
C12 C7 C8 121.0(3) . . ?
C7 C8 N2 116.4(2) . . ?
C7 C8 C9 117.9(3) . . ?
C9 C8 N2 125.7(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C7 C12 C11 120.2(3) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 N3 115.5(2) . . ?
C18 C13 N3 122.9(2) . . ?
C18 C13 C14 121.6(2) . . ?
N4 C14 C13 116.9(2) . . ?
N4 C14 C15 126.6(2) . . ?
C15 C14 C13 116.5(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.3(3) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 H17 120.4 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
N5 C19 Cr3 55.90(12) . . ?
C20 C19 Cr3 103.10(17) . . ?
C20 C19 N5 115.2(2) . . ?
C24 C19 Cr3 112.13(18) . . ?
C24 C19 N5 123.6(2) . . ?
C24 C19 C20 121.0(2) . . ?
N6 C20 C19 119.1(2) . . ?
N6 C20 C21 125.0(3) . . ?
C19 C20 C21 115.8(2) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 C20 122.0(3) . . ?
C22 C21 H21 119.0 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.4(3) . . ?
C24 C23 H23 120.8 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.2(3) . . ?
C23 C24 H24 119.4 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Si1 110.9(4) . . ?
C28A C27 Si1 111.5(13) . . ?
C28A C27 C29A 107(3) . . ?
C28A C27 C30A 113(2) . . ?
C29 C27 Si1 109.0(6) . . ?
C29 C27 C28 107.2(13) . . ?
C29A C27 Si1 110.3(16) . . ?
C29A C27 C30A 106(3) . . ?
C30 C27 Si1 111.7(9) . . ?
C30 C27 C28 110.4(12) . . ?
C30 C27 C29 107.5(17) . . ?
C30A C27 Si1 109.3(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28A H28D 109.5 . . ?
C27 C28A H28E 109.5 . . ?
C27 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C29A H29D 109.5 . . ?
C27 C29A H29E 109.5 . . ?
C27 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C30A H30D 109.5 . . ?
C27 C30A H30E 109.5 . . ?
C27 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 Si2 109.95(19) . . ?
C34 C33 C35 109.5(3) . . ?
C34 C33 C36 108.8(3) . . ?
C35 C33 Si2 109.2(2) . . ?
C35 C33 C36 107.7(2) . . ?
C36 C33 Si2 111.6(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si3 C37 H37A 109.5 . . ?
Si3 C37 H37B 109.5 . . ?
Si3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si3 C38 H38A 109.5 . . ?
Si3 C38 H38B 109.5 . . ?
Si3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40A C39 Si3 108.0(2) . . ?
C40A C39 C41 107.5(3) . . ?
C41 C39 Si3 109.0(2) . . ?
C42A C39 Si3 116.0(2) . . ?
C42A C39 C40A 108.0(3) . . ?
C42A C39 C41 108.0(3) . . ?
C39 C40A H40A 109.5 . . ?
C39 C40A H40B 109.5 . . ?
C39 C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42A H42A 109.5 . . ?
C39 C42A H42B 109.5 . . ?
C39 C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
N7 C43 C44 120.5(3) . . ?
N7 C43 C48 121.0(3) . . ?
C44 C43 C48 118.5(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.5(3) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.1(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 119.9(3) . . ?
C48 C47 H47 120.0 . . ?
C43 C48 H48 119.6 . . ?
C47 C48 C43 120.7(3) . . ?
C47 C48 H48 119.6 . . ?
C50 C49 N8 120.6(2) . . ?
C54 C49 N8 121.8(2) . . ?
C54 C49 C50 117.6(3) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 120.9(3) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.8(3) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 120.6 . . ?
C51 C52 C53 118.8(3) . . ?
C53 C52 H52 120.6 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.6(3) . . ?
C54 C53 H53 119.7 . . ?
C49 C54 H54 119.4 . . ?
C53 C54 C49 121.2(3) . . ?
C53 C54 H54 119.4 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
C71 C72 H72A 109.8 . . ?
C71 C72 H72B 109.8 . . ?
H72A C72 H72B 108.2 . . ?
O7 C72 C71 109.6(6) . . ?
O7 C72 H72A 109.8 . . ?
O7 C72 H72B 109.8 . . ?
C72 O7 C73 113.5(6) . . ?
O7 C73 H73A 109.7 . . ?
O7 C73 H73B 109.7 . . ?
O7 C73 C74 109.7(7) . . ?
H73A C73 H73B 108.2 . . ?
C74 C73 H73A 109.7 . . ?
C74 C73 H73B 109.7 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
C81 C82 H82A 109.4 . . ?
C81 C82 H82B 109.4 . . ?
H82A C82 H82B 108.0 . . ?
O8 C82 C81 111(3) . . ?
O8 C82 H82A 109.4 . . ?
O8 C82 H82B 109.4 . . ?
C82 O8 C83 110(3) . . ?
O8 C83 H83A 107.6 . . ?
O8 C83 H83B 107.6 . . ?
O8 C83 C84 119(3) . . ?
H83A C83 H83B 107.0 . . ?
C84 C83 H83A 107.6 . . ?
C84 C83 H83B 107.6 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
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 2.9767(6) . ?
Cr1 Cr3 2.8247(6) . ?
Cr1 N1 2.251(2) . ?
Cr1 N5 2.064(2) . ?
Cr1 N6 2.049(2) . ?
Cr1 N7 1.691(2) . ?
Cr1 N8 2.030(2) . ?
Cr2 Cr3 2.6867(6) . ?
Cr2 N1 1.977(2) . ?
Cr2 N2 1.907(2) . ?
Cr2 N3 2.035(2) . ?
Cr2 N8 1.947(2) . ?
Cr3 N3 1.954(2) . ?
Cr3 N4 1.961(2) . ?
Cr3 N5 2.012(2) . ?
Cr3 N8 1.923(2) . ?
Cr3 C19 2.429(3) . ?
Si1 N2 1.743(2) . ?
Si1 C25 1.864(3) . ?
Si1 C26 1.874(3) . ?
Si1 C27 1.899(3) . ?
Si2 N4 1.744(2) . ?
Si2 C31 1.878(3) . ?
Si2 C32 1.866(3) . ?
Si2 C33 1.901(3) . ?
Si3 N6 1.754(2) . ?
Si3 C37 1.887(3) . ?
Si3 C38 1.849(3) . ?
Si3 C39 1.908(3) . ?
N1 C4AA 1.507(3) . ?
N1 C7 1.452(3) . ?
N2 C8 1.406(3) . ?
N3 C3 1.492(3) . ?
N3 C13 1.436(3) . ?
N4 C14 1.399(3) . ?
N5 C5 1.487(3) . ?
N5 C19 1.427(3) . ?
N6 C20 1.382(3) . ?
N7 C43 1.373(3) . ?
N8 C49 1.420(3) . ?
C3 H3 0.9800 . ?
C3 C4 1.520(4) . ?
C3 C5AA 1.534(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.538(4) . ?
C4AA H4AA 0.9800 . ?
C4AA C5AA 1.526(4) . ?
C4AA C6 1.522(4) . ?
C5 H5 0.9800 . ?
C5 C6 1.513(4) . ?
C5AA H5AA 0.9700 . ?
C5AA H5AB 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.398(4) . ?
C7 C12 1.386(4) . ?
C8 C9 1.405(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.417(4) . ?
C13 C18 1.392(4) . ?
C14 C15 1.402(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.416(4) . ?
C19 C24 1.410(4) . ?
C20 C21 1.417(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.369(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.396(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.366(4) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.573(13) . ?
C27 C28A 1.42(3) . ?
C27 C29 1.551(19) . ?
C27 C29A 1.48(5) . ?
C27 C30 1.52(3) . ?
C27 C30A 1.53(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.525(4) . ?
C33 C35 1.535(4) . ?
C33 C36 1.535(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40A 1.529(5) . ?
C39 C41 1.536(4) . ?
C39 C42A 1.517(5) . ?
C40A H40A 0.9600 . ?
C40A H40B 0.9600 . ?
C40A H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C43 C44 1.398(4) . ?
C43 C48 1.400(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.385(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.375(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.386(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.378(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.397(4) . ?
C49 C54 1.382(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.382(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.372(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.383(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.381(5) . ?
C54 H54 0.9300 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C71 C72 1.509(10) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 O7 1.384(7) . ?
O7 C73 1.424(9) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.456(10) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C81 C82 1.52(2) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 O8 1.39(2) . ?
O8 C83 1.42(2) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.45(2) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
