# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_tbsLCr3CNBn
_database_code_depnum_ccdc_archive 'CCDC 1949233'
loop_
_audit_author_name
_audit_author_address
'Yu-Sheng Chen'
;The University of Chicago 
United States of America
;
_audit_update_record             
;
2019-08-26 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2018-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H73 Cr3 N7 Si3, C6 H6'
_chemical_formula_sum            'C56 H79 Cr3 N7 Si3'
_chemical_formula_weight         1090.53
_chemical_melting_point          ?
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'
Si Si 0.0270 0.0230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   13.3541(5)
_cell_length_b                   29.4601(11)
_cell_length_c                   14.0800(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.2710(10)
_cell_angle_gamma                90
_cell_volume                     5530.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9588
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.56
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_correction_T_min  0.6486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1051 before and 0.0791 after correction.
The Ratio of minimum to maximum transmission is 0.8719.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'medium rectangular block'
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.186
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            115483
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         16.403
_diffrn_reflns_theta_min         0.888
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.850
_diffrn_radiation_wavelength     0.41328
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_radiation_monochromator  'Si 1 1 1'
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       'phi scans'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9983
_reflns_number_total             12565
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS,2016)'
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         12565
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.032
_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)+(0.0535P)²+3.9017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1103
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. All non-H atoms were located in difference-Fourier maps and then refined anisotropically. 
;
_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.a Ternary CH refined with riding coordinates:
 C1(H1), C3(H3), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C44(H44A,H44B)
2.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), C46(H46), C47(H47), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), 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), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cr2 Cr 0.20823(2) 0.63077(2) 0.70275(2) 0.01455(8) Uani 1 1 d . . . . .
Cr3 Cr 0.35197(2) 0.65061(2) 0.83603(3) 0.01534(9) Uani 1 1 d . . . . .
Cr1 Cr 0.34734(2) 0.67574(2) 0.62841(3) 0.01550(9) Uani 1 1 d . . . . .
Si1 Si 0.34995(4) 0.57544(2) 0.51937(4) 0.01679(13) Uani 1 1 d . . . . .
Si2 Si 0.07889(4) 0.53902(2) 0.74000(5) 0.01923(13) Uani 1 1 d . . . . .
Si3 Si 0.54188(4) 0.59704(2) 0.91486(5) 0.01985(14) Uani 1 1 d . . . . .
N1 N 0.20920(13) 0.69357(6) 0.62926(13) 0.0159(4) Uani 1 1 d . . . . .
N2 N 0.27949(13) 0.62100(6) 0.55682(13) 0.0164(4) Uani 1 1 d . . . . .
N3 N 0.20834(12) 0.66184(6) 0.83639(13) 0.0155(4) Uani 1 1 d . . . . .
N4 N 0.16751(13) 0.57655(6) 0.78071(13) 0.0193(4) Uani 1 1 d . . . . .
N5 N 0.38272(13) 0.70873(6) 0.76482(13) 0.0157(4) Uani 1 1 d . . . . .
N6 N 0.49254(13) 0.64395(6) 0.85478(14) 0.0180(4) Uani 1 1 d . . . . .
N7 N 0.54149(14) 0.69591(7) 0.51947(15) 0.0238(4) Uani 1 1 d . . . . .
C1 C 0.17722(16) 0.73603(7) 0.67474(16) 0.0182(4) Uani 1 1 d . . . . .
H1 H 0.1323 0.7523 0.6290 0.022 Uiso 1 1 calc R . . . .
C2 C 0.11965(16) 0.72782(8) 0.76704(17) 0.0212(5) Uani 1 1 d . . . . .
H2A H 0.0896 0.7564 0.7844 0.025 Uiso 1 1 calc R . . . .
H2B H 0.0652 0.7069 0.7512 0.025 Uiso 1 1 calc R . . . .
C3 C 0.17943(16) 0.70908(7) 0.85668(16) 0.0186(4) Uani 1 1 d . . . . .
H3 H 0.1350 0.7088 0.9097 0.022 Uiso 1 1 calc R . . . .
C4 C 0.26444(16) 0.74061(7) 0.88091(16) 0.0192(4) Uani 1 1 d . . . . .
H4A H 0.3080 0.7275 0.9311 0.023 Uiso 1 1 calc R . . . .
H4B H 0.2387 0.7691 0.9038 0.023 Uiso 1 1 calc R . . . .
C5 C 0.32554(16) 0.74942(7) 0.79118(16) 0.0180(4) Uani 1 1 d . . . . .
H5 H 0.3747 0.7732 0.8084 0.022 Uiso 1 1 calc R . . . .
C6 C 0.26217(17) 0.76666(7) 0.70320(16) 0.0199(4) Uani 1 1 d . . . . .
H6A H 0.2359 0.7965 0.7170 0.024 Uiso 1 1 calc R . . . .
H6B H 0.3051 0.7697 0.6503 0.024 Uiso 1 1 calc R . . . .
C7 C 0.15299(15) 0.67506(7) 0.54780(16) 0.0174(4) Uani 1 1 d . . . . .
C8 C 0.19374(15) 0.63544(7) 0.50616(16) 0.0174(4) Uani 1 1 d . . . . .
C9 C 0.14628(16) 0.61455(8) 0.42496(16) 0.0215(5) Uani 1 1 d . . . . .
H9 H 0.1751 0.5891 0.3986 0.026 Uiso 1 1 calc R . . . .
C10 C 0.05976(17) 0.63131(9) 0.38558(18) 0.0271(5) Uani 1 1 d . . . . .
H10 H 0.0283 0.6180 0.3319 0.032 Uiso 1 1 calc R . . . .
C11 C 0.01947(18) 0.66895(9) 0.42765(19) 0.0291(5) Uani 1 1 d . . . . .
H11 H -0.0406 0.6806 0.4014 0.035 Uiso 1 1 calc R . . . .
C12 C 0.06523(16) 0.69076(8) 0.50896(18) 0.0241(5) Uani 1 1 d . . . . .
H12 H 0.0347 0.7158 0.5353 0.029 Uiso 1 1 calc R . . . .
C13 C 0.20641(15) 0.62944(7) 0.91457(16) 0.0177(4) Uani 1 1 d . . . . .
C14 C 0.18836(15) 0.58403(7) 0.88263(16) 0.0193(4) Uani 1 1 d . . . . .
C15 C 0.19348(18) 0.55036(8) 0.95702(18) 0.0261(5) Uani 1 1 d . . . . .
H15 H 0.1851 0.5201 0.9399 0.031 Uiso 1 1 calc R . . . .
C16 C 0.21099(18) 0.56112(9) 1.05719(18) 0.0287(5) Uani 1 1 d . . . . .
H16 H 0.2124 0.5378 1.1018 0.034 Uiso 1 1 calc R . . . .
C17 C 0.22571(18) 0.60559(9) 1.08764(17) 0.0278(5) Uani 1 1 d . . . . .
H17 H 0.2360 0.6127 1.1518 0.033 Uiso 1 1 calc R . . . .
C18 C 0.22424(17) 0.63955(8) 1.01634(17) 0.0230(5) Uani 1 1 d . . . . .
H18 H 0.2350 0.6695 1.0347 0.028 Uiso 1 1 calc R . . . .
C19 C 0.48408(15) 0.71549(7) 0.76955(15) 0.0167(4) Uani 1 1 d . . . . .
C20 C 0.54000(16) 0.67978(7) 0.81235(16) 0.0182(4) Uani 1 1 d . . . . .
C21 C 0.63905(16) 0.68343(8) 0.80660(17) 0.0239(5) Uani 1 1 d . . . . .
H21 H 0.6811 0.6611 0.8332 0.029 Uiso 1 1 calc R . . . .
C22 C 0.67969(17) 0.72031(9) 0.76118(18) 0.0274(5) Uani 1 1 d . . . . .
H22 H 0.7490 0.7215 0.7577 0.033 Uiso 1 1 calc R . . . .
C23 C 0.62403(18) 0.75509(8) 0.72126(18) 0.0269(5) Uani 1 1 d . . . . .
H23 H 0.6541 0.7793 0.6914 0.032 Uiso 1 1 calc R . . . .
C24 C 0.52620(18) 0.75286(8) 0.72692(17) 0.0236(5) Uani 1 1 d . . . . .
H24 H 0.4855 0.7762 0.7025 0.028 Uiso 1 1 calc R . . . .
C25 C 0.45145(18) 0.57244(8) 0.61572(18) 0.0266(5) Uani 1 1 d . . . . .
H25A H 0.4915 0.5995 0.6148 0.040 Uiso 1 1 calc GR . . . .
H25B H 0.4929 0.5464 0.6058 0.040 Uiso 1 1 calc GR . . . .
H25C H 0.4222 0.5699 0.6762 0.040 Uiso 1 1 calc GR . . . .
C26 C 0.29166(18) 0.51862(8) 0.52593(19) 0.0276(5) Uani 1 1 d . . . . .
H26A H 0.2704 0.5136 0.5891 0.041 Uiso 1 1 calc GR . . . .
H26B H 0.3396 0.4958 0.5109 0.041 Uiso 1 1 calc GR . . . .
H26C H 0.2347 0.5170 0.4813 0.041 Uiso 1 1 calc GR . . . .
C27 C 0.39479(16) 0.58273(7) 0.38669(16) 0.0200(4) Uani 1 1 d . . . . .
C28 C 0.50271(18) 0.57366(9) 0.39006(19) 0.0298(5) Uani 1 1 d . . . . .
H28A H 0.5371 0.5956 0.4304 0.045 Uiso 1 1 calc GR . . . .
H28B H 0.5263 0.5757 0.3271 0.045 Uiso 1 1 calc GR . . . .
H28C H 0.5155 0.5437 0.4149 0.045 Uiso 1 1 calc GR . . . .
C29 C 0.37668(17) 0.63058(8) 0.34506(16) 0.0223(5) Uani 1 1 d . . . . .
H29A H 0.3061 0.6370 0.3415 0.033 Uiso 1 1 calc GR . . . .
H29B H 0.4015 0.6320 0.2825 0.033 Uiso 1 1 calc GR . . . .
H29C H 0.4111 0.6526 0.3853 0.033 Uiso 1 1 calc GR . . . .
C30 C 0.34831(18) 0.54835(8) 0.31261(17) 0.0258(5) Uani 1 1 d . . . . .
H30A H 0.3628 0.5179 0.3338 0.039 Uiso 1 1 calc GR . . . .
H30B H 0.3765 0.5533 0.2522 0.039 Uiso 1 1 calc GR . . . .
H30C H 0.2770 0.5526 0.3062 0.039 Uiso 1 1 calc GR . . . .
C31 C 0.1070(2) 0.47777(8) 0.7666(2) 0.0340(6) Uani 1 1 d . . . . .
H31A H 0.1767 0.4719 0.7584 0.051 Uiso 1 1 calc GR . . . .
H31B H 0.0666 0.4589 0.7241 0.051 Uiso 1 1 calc GR . . . .
H31C H 0.0920 0.4712 0.8311 0.051 Uiso 1 1 calc GR . . . .
C32 C 0.06102(19) 0.54596(9) 0.60152(17) 0.0296(6) Uani 1 1 d . . . . .
H32A H 0.0268 0.5740 0.5868 0.044 Uiso 1 1 calc GR . . . .
H32B H 0.0221 0.5211 0.5754 0.044 Uiso 1 1 calc GR . . . .
H32C H 0.1254 0.5462 0.5745 0.044 Uiso 1 1 calc GR . . . .
C33 C -0.04148(17) 0.55297(8) 0.79151(17) 0.0240(5) Uani 1 1 d . . . . .
C34 C -0.0460(2) 0.54392(10) 0.90456(19) 0.0350(6) Uani 1 1 d . . . . .
H34A H -0.0303 0.5127 0.9181 0.052 Uiso 1 1 calc GR . . . .
H34B H -0.1122 0.5506 0.9240 0.052 Uiso 1 1 calc GR . . . .
H34C H 0.0017 0.5631 0.9386 0.052 Uiso 1 1 calc GR . . . .
C35 C -0.06456(19) 0.60291(9) 0.7716(2) 0.0337(6) Uani 1 1 d . . . . .
H35A H -0.0137 0.6214 0.8031 0.051 Uiso 1 1 calc GR . . . .
H35B H -0.1287 0.6104 0.7948 0.051 Uiso 1 1 calc GR . . . .
H35C H -0.0658 0.6083 0.7043 0.051 Uiso 1 1 calc GR . . . .
C36 C -0.11682(17) 0.52260(9) 0.73712(19) 0.0294(5) Uani 1 1 d . . . . .
H36A H -0.1144 0.5283 0.6702 0.044 Uiso 1 1 calc GR . . . .
H36B H -0.1830 0.5289 0.7569 0.044 Uiso 1 1 calc GR . . . .
H36C H -0.1006 0.4914 0.7499 0.044 Uiso 1 1 calc GR . . . .
C37 C 0.43705(18) 0.55922(8) 0.9300(2) 0.0304(6) Uani 1 1 d . . . . .
H37A H 0.3891 0.5739 0.9679 0.046 Uiso 1 1 calc GR . . . .
H37B H 0.4606 0.5319 0.9612 0.046 Uiso 1 1 calc GR . . . .
H37C H 0.4059 0.5518 0.8688 0.046 Uiso 1 1 calc GR . . . .
C38 C 0.63085(19) 0.56557(9) 0.8420(2) 0.0335(6) Uani 1 1 d . . . . .
H38A H 0.6051 0.5647 0.7770 0.050 Uiso 1 1 calc GR . . . .
H38B H 0.6386 0.5351 0.8657 0.050 Uiso 1 1 calc GR . . . .
H38C H 0.6947 0.5806 0.8458 0.050 Uiso 1 1 calc GR . . . .
C39 C 0.59717(17) 0.61035(8) 1.04516(17) 0.0226(5) Uani 1 1 d . . . . .
C40 C 0.5249(2) 0.63701(10) 1.1029(2) 0.0340(6) Uani 1 1 d . . . . .
H40A H 0.5102 0.6656 1.0723 0.051 Uiso 1 1 calc GR . . . .
H40B H 0.5547 0.6423 1.1656 0.051 Uiso 1 1 calc GR . . . .
H40C H 0.4640 0.6200 1.1074 0.051 Uiso 1 1 calc GR . . . .
C41 C 0.6202(2) 0.56613(10) 1.1012(2) 0.0405(7) Uani 1 1 d . . . . .
H41A H 0.5589 0.5499 1.1090 0.061 Uiso 1 1 calc GR . . . .
H41B H 0.6511 0.5734 1.1625 0.061 Uiso 1 1 calc GR . . . .
H41C H 0.6648 0.5476 1.0667 0.061 Uiso 1 1 calc GR . . . .
C42 C 0.68840(19) 0.63820(11) 1.0426(2) 0.0367(6) Uani 1 1 d . . . . .
H42A H 0.7364 0.6230 1.0055 0.055 Uiso 1 1 calc GR . . . .
H42B H 0.7165 0.6426 1.1062 0.055 Uiso 1 1 calc GR . . . .
H42C H 0.6718 0.6671 1.0145 0.055 Uiso 1 1 calc GR . . . .
C43 C 0.47603(17) 0.68510(8) 0.56066(17) 0.0222(5) Uani 1 1 d . . . . .
C44 C 0.62815(17) 0.70796(8) 0.47349(19) 0.0257(5) Uani 1 1 d . . . . .
H44A H 0.6648 0.7313 0.5094 0.031 Uiso 1 1 calc R . . . .
H44B H 0.6101 0.7197 0.4105 0.031 Uiso 1 1 calc R . . . .
C45 C 0.69121(16) 0.66683(8) 0.46643(18) 0.0242(5) Uani 1 1 d . . . . .
C46 C 0.70792(19) 0.63865(9) 0.5483(2) 0.0324(6) Uani 1 1 d . . . . .
H46 H 0.6802 0.6459 0.6055 0.039 Uiso 1 1 calc R . . . .
C47 C 0.7652(2) 0.60112(9) 0.5405(2) 0.0381(6) Uani 1 1 d . . . . .
H47 H 0.7772 0.5819 0.5922 0.046 Uiso 1 1 calc R . . . .
C48 C 0.8067(2) 0.59164(9) 0.4520(2) 0.0370(6) Uani 1 1 d . . . . .
H48 H 0.8468 0.5660 0.4474 0.044 Uiso 1 1 calc R . . . .
C49 C 0.7900(2) 0.61927(9) 0.3703(2) 0.0352(6) Uani 1 1 d . . . . .
H49 H 0.8178 0.6118 0.3133 0.042 Uiso 1 1 calc R . . . .
C50 C 0.73219(17) 0.65695(9) 0.37730(19) 0.0282(5) Uani 1 1 d . . . . .
H50 H 0.7196 0.6759 0.3252 0.034 Uiso 1 1 calc R . . . .
C51 C -0.0369(2) 0.82725(10) 0.5260(2) 0.0442(7) Uani 1 1 d . . . . .
H51 H 0.0003 0.8523 0.5087 0.053 Uiso 1 1 calc R . . . .
C52 C -0.0413(2) 0.81639(11) 0.6259(2) 0.0470(8) Uani 1 1 d . . . . .
H52 H -0.0076 0.8345 0.6713 0.056 Uiso 1 1 calc R . . . .
C53 C -0.0948(2) 0.77962(11) 0.6540(2) 0.0401(7) Uani 1 1 d . . . . .
H53 H -0.0989 0.7722 0.7178 0.048 Uiso 1 1 calc R . . . .
C54 C -0.14219(18) 0.75404(10) 0.5826(2) 0.0353(6) Uani 1 1 d . . . . .
H54 H -0.1781 0.7285 0.5995 0.042 Uiso 1 1 calc R . . . .
C55 C -0.13872(18) 0.76509(9) 0.4828(2) 0.0312(6) Uani 1 1 d . . . . .
H55 H -0.1729 0.7470 0.4376 0.037 Uiso 1 1 calc R . . . .
C56 C -0.0864(2) 0.80136(10) 0.4544(2) 0.0361(6) Uani 1 1 d . . . . .
H56 H -0.0835 0.8088 0.3904 0.043 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cr2 Cr3 2.6714(5) . ?
Cr2 Cr1 2.5539(5) . ?
Cr2 N1 2.1202(18) . ?
Cr2 N2 2.3308(18) . ?
Cr2 N3 2.0924(18) . ?
Cr2 N4 2.0300(18) . ?
Cr3 N3 1.9466(17) . ?
Cr3 N5 2.0378(18) . ?
Cr3 N6 1.8910(18) . ?
Cr3 C13 2.374(2) . ?
Cr1 N1 1.9188(17) . ?
Cr1 N2 2.0817(18) . ?
Cr1 N5 2.1803(18) . ?
Cr1 C43 2.031(2) . ?
Si1 N2 1.7381(18) . ?
Si1 C25 1.864(2) . ?
Si1 C26 1.851(2) . ?
Si1 C27 2.006(2) . ?
Si2 N4 1.6952(19) . ?
Si2 C31 1.877(3) . ?
Si2 C32 1.961(3) . ?
Si2 C33 1.847(2) . ?
Si3 N6 1.7309(19) . ?
Si3 C37 1.811(2) . ?
Si3 C38 1.860(2) . ?
Si3 C39 1.977(2) . ?
N1 C1 1.479(3) . ?
N1 C7 1.442(3) . ?
N2 C8 1.381(3) . ?
N3 C3 1.476(3) . ?
N3 C13 1.458(3) . ?
N4 C14 1.463(3) . ?
N5 C5 1.480(3) . ?
N5 C19 1.366(3) . ?
N6 C20 1.384(3) . ?
N7 C43 1.122(3) . ?
N7 C44 1.404(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.566(3) . ?
C1 C6 1.487(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.556(3) . ?
C3 H3 0.9800 . ?
C3 C4 1.491(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.564(3) . ?
C5 H5 0.9800 . ?
C5 C6 1.546(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.428(3) . ?
C7 C12 1.347(3) . ?
C8 C9 1.416(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.347(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.420(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.427(3) . ?
C13 C18 1.470(3) . ?
C14 C15 1.441(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.451(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.417(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.406(3) . ?
C19 C24 1.388(3) . ?
C20 C21 1.334(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.368(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.315(3) . ?
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 1.464(3) . ?
C27 C29 1.540(3) . ?
C27 C30 1.557(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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 1.618(4) . ?
C33 C35 1.526(4) . ?
C33 C36 1.520(3) . ?
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 C40 1.517(3) . ?
C39 C41 1.545(3) . ?
C39 C42 1.471(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.482(3) . ?
C45 C46 1.428(4) . ?
C45 C50 1.427(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.352(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.421(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.416(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.359(4) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.447(5) . ?
C51 C56 1.400(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.368(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.381(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.446(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.350(4) . ?
C56 H56 0.9300 . ?

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
Cr1 Cr2 Cr3 70.376(14) . . ?
N1 Cr2 Cr3 97.34(5) . . ?
N1 Cr2 Cr1 47.36(5) . . ?
N1 Cr2 N2 70.33(7) . . ?
N2 Cr2 Cr3 109.46(4) . . ?
N2 Cr2 Cr1 50.19(4) . . ?
N3 Cr2 Cr3 46.29(5) . . ?
N3 Cr2 Cr1 100.28(5) . . ?
N3 Cr2 N1 93.30(7) . . ?
N3 Cr2 N2 150.16(6) . . ?
N4 Cr2 Cr3 89.78(5) . . ?
N4 Cr2 Cr1 148.57(5) . . ?
N4 Cr2 N1 163.72(7) . . ?
N4 Cr2 N2 120.99(7) . . ?
N4 Cr2 N3 81.05(7) . . ?
N3 Cr3 Cr2 50.98(5) . . ?
N3 Cr3 N5 94.86(7) . . ?
N3 Cr3 C13 37.85(7) . . ?
N5 Cr3 Cr2 89.72(5) . . ?
N5 Cr3 C13 130.04(7) . . ?
N6 Cr3 Cr2 138.00(6) . . ?
N6 Cr3 N3 171.02(8) . . ?
N6 Cr3 N5 85.96(7) . . ?
N6 Cr3 C13 137.77(8) . . ?
C13 Cr3 Cr2 72.25(5) . . ?
N1 Cr1 Cr2 54.37(5) . . ?
N1 Cr1 N2 79.81(7) . . ?
N1 Cr1 N5 91.86(7) . . ?
N1 Cr1 C43 143.62(9) . . ?
N2 Cr1 Cr2 59.33(5) . . ?
N2 Cr1 N5 146.97(7) . . ?
N5 Cr1 Cr2 89.79(5) . . ?
C43 Cr1 Cr2 156.56(7) . . ?
C43 Cr1 N2 103.55(8) . . ?
C43 Cr1 N5 101.92(8) . . ?
N2 Si1 C25 101.52(10) . . ?
N2 Si1 C26 116.53(10) . . ?
N2 Si1 C27 113.30(9) . . ?
C25 Si1 C27 116.08(11) . . ?
C26 Si1 C25 102.19(11) . . ?
C26 Si1 C27 106.98(11) . . ?
N4 Si2 C31 115.59(11) . . ?
N4 Si2 C32 108.13(10) . . ?
N4 Si2 C33 109.18(10) . . ?
C31 Si2 C32 108.08(13) . . ?
C33 Si2 C31 107.69(12) . . ?
C33 Si2 C32 107.93(11) . . ?
N6 Si3 C37 105.87(10) . . ?
N6 Si3 C38 111.45(12) . . ?
N6 Si3 C39 114.00(10) . . ?
C37 Si3 C38 106.29(13) . . ?
C37 Si3 C39 105.26(12) . . ?
C38 Si3 C39 113.19(11) . . ?
Cr1 N1 Cr2 78.27(6) . . ?
C1 N1 Cr2 121.10(13) . . ?
C1 N1 Cr1 122.39(13) . . ?
C7 N1 Cr2 92.34(12) . . ?
C7 N1 Cr1 110.41(13) . . ?
C7 N1 C1 120.94(17) . . ?
Cr1 N2 Cr2 70.47(6) . . ?
Si1 N2 Cr2 128.18(10) . . ?
Si1 N2 Cr1 121.12(9) . . ?
C8 N2 Cr2 92.81(12) . . ?
C8 N2 Cr1 109.67(14) . . ?
C8 N2 Si1 121.89(15) . . ?
Cr3 N3 Cr2 82.73(7) . . ?
C3 N3 Cr2 126.84(14) . . ?
C3 N3 Cr3 115.42(13) . . ?
C13 N3 Cr2 113.16(13) . . ?
C13 N3 Cr3 87.17(12) . . ?
C13 N3 C3 117.05(17) . . ?
Si2 N4 Cr2 122.26(10) . . ?
C14 N4 Cr2 111.72(13) . . ?
C14 N4 Si2 121.34(14) . . ?
Cr3 N5 Cr1 91.10(7) . . ?
C5 N5 Cr3 115.84(13) . . ?
C5 N5 Cr1 119.55(13) . . ?
C19 N5 Cr3 108.99(14) . . ?
C19 N5 Cr1 105.79(13) . . ?
C19 N5 C5 113.19(17) . . ?
Si3 N6 Cr3 119.89(10) . . ?
C20 N6 Cr3 109.63(14) . . ?
C20 N6 Si3 130.46(15) . . ?
C43 N7 C44 175.6(3) . . ?
N1 C1 H1 108.0 . . ?
N1 C1 C2 113.35(17) . . ?
N1 C1 C6 113.28(17) . . ?
C2 C1 H1 108.0 . . ?
C6 C1 H1 108.0 . . ?
C6 C1 C2 105.85(18) . . ?
C1 C2 H2A 107.7 . . ?
C1 C2 H2B 107.7 . . ?
H2A C2 H2B 107.1 . . ?
C3 C2 C1 118.33(18) . . ?
C3 C2 H2A 107.7 . . ?
C3 C2 H2B 107.7 . . ?
N3 C3 C2 107.77(18) . . ?
N3 C3 H3 108.4 . . ?
N3 C3 C4 115.30(17) . . ?
C2 C3 H3 108.4 . . ?
C4 C3 C2 108.25(18) . . ?
C4 C3 H3 108.4 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C3 C4 C5 110.12(18) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
N5 C5 C4 111.63(17) . . ?
N5 C5 H5 107.0 . . ?
N5 C5 C6 109.38(18) . . ?
C4 C5 H5 107.0 . . ?
C6 C5 C4 114.51(18) . . ?
C6 C5 H5 107.0 . . ?
C1 C6 C5 113.02(18) . . ?
C1 C6 H6A 109.0 . . ?
C1 C6 H6B 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 N1 116.26(18) . . ?
C12 C7 N1 126.5(2) . . ?
C12 C7 C8 117.2(2) . . ?
N2 C8 C7 111.34(19) . . ?
N2 C8 C9 127.1(2) . . ?
C9 C8 C7 121.55(19) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 121.2 . . ?
C9 C10 C11 117.6(2) . . ?
C11 C10 H10 121.2 . . ?
C10 C11 H11 118.4 . . ?
C10 C11 C12 123.3(2) . . ?
C12 C11 H11 118.4 . . ?
C7 C12 C11 119.8(2) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N3 C13 Cr3 54.98(9) . . ?
N3 C13 C18 126.47(19) . . ?
C14 C13 Cr3 103.15(14) . . ?
C14 C13 N3 112.68(19) . . ?
C14 C13 C18 120.8(2) . . ?
C18 C13 Cr3 108.03(14) . . ?
C13 C14 N4 118.00(19) . . ?
C13 C14 C15 114.6(2) . . ?
C15 C14 N4 127.4(2) . . ?
C14 C15 H15 118.2 . . ?
C14 C15 C16 123.7(2) . . ?
C16 C15 H15 118.2 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(2) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 121.6 . . ?
C16 C17 C18 116.8(2) . . ?
C18 C17 H17 121.6 . . ?
C13 C18 H18 118.6 . . ?
C17 C18 C13 122.9(2) . . ?
C17 C18 H18 118.6 . . ?
N5 C19 C20 114.37(18) . . ?
N5 C19 C24 121.3(2) . . ?
C24 C19 C20 124.1(2) . . ?
N6 C20 C19 120.70(18) . . ?
C21 C20 N6 124.6(2) . . ?
C21 C20 C19 114.7(2) . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 118.0 . . ?
C23 C22 C21 124.0(2) . . ?
C23 C22 H22 118.0 . . ?
C22 C23 H23 121.4 . . ?
C24 C23 C22 117.1(2) . . ?
C24 C23 H23 121.4 . . ?
C19 C24 H24 120.2 . . ?
C23 C24 C19 119.6(2) . . ?
C23 C24 H24 120.2 . . ?
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 107.21(16) . . ?
C28 C27 C29 108.2(2) . . ?
C28 C27 C30 104.89(19) . . ?
C29 C27 Si1 113.81(15) . . ?
C29 C27 C30 107.00(19) . . ?
C30 C27 Si1 115.18(16) . . ?
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 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 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 . . ?
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 115.59(16) . . ?
C35 C33 Si2 108.27(16) . . ?
C35 C33 C34 108.7(2) . . ?
C36 C33 Si2 103.71(16) . . ?
C36 C33 C34 109.7(2) . . ?
C36 C33 C35 110.7(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 . . ?
C40 C39 Si3 112.64(16) . . ?
C40 C39 C41 106.1(2) . . ?
C41 C39 Si3 111.05(17) . . ?
C42 C39 Si3 110.73(17) . . ?
C42 C39 C40 106.1(2) . . ?
C42 C39 C41 110.0(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 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 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N7 C43 Cr1 170.4(2) . . ?
N7 C44 H44A 110.1 . . ?
N7 C44 H44B 110.1 . . ?
N7 C44 C45 108.1(2) . . ?
H44A C44 H44B 108.4 . . ?
C45 C44 H44A 110.1 . . ?
C45 C44 H44B 110.1 . . ?
C46 C45 C44 119.0(2) . . ?
C50 C45 C44 118.2(2) . . ?
C50 C45 C46 122.8(2) . . ?
C45 C46 H46 120.9 . . ?
C47 C46 C45 118.2(3) . . ?
C47 C46 H46 120.9 . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.8(3) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 118.4 . . ?
C49 C48 C47 123.3(2) . . ?
C49 C48 H48 118.4 . . ?
C48 C49 H49 120.8 . . ?
C50 C49 C48 118.3(3) . . ?
C50 C49 H49 120.8 . . ?
C45 C50 H50 120.7 . . ?
C49 C50 C45 118.6(3) . . ?
C49 C50 H50 120.7 . . ?
C52 C51 H51 118.8 . . ?
C56 C51 H51 118.8 . . ?
C56 C51 C52 122.4(3) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 121.7 . . ?
C52 C53 C54 116.6(3) . . ?
C54 C53 H53 121.7 . . ?
C53 C54 H54 118.5 . . ?
C53 C54 C55 123.1(3) . . ?
C55 C54 H54 118.5 . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.8(3) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 H56 121.6 . . ?
C55 C56 C51 116.7(3) . . ?
C55 C56 H56 121.6 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tbsLCr3NPh_2
_database_code_depnum_ccdc_archive 'CCDC 1949234'
loop_
_audit_author_name
_audit_author_address
'Yu-Sheng Chen'
;The University of Chicago 
United States of America
;
_audit_update_record             
;
2019-08-26 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2018-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4743(5)
_cell_length_b                   14.4695(7)
_cell_length_c                   17.6459(8)
_cell_angle_alpha                104.1910(10)
_cell_angle_beta                 90.5520(10)
_cell_angle_gamma                105.9240(10)
_cell_volume                     2959.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.55
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_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_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9556
_reflns_number_total             13259
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.024
_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
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. All non-H atoms were located in difference-Fourier maps and then refined anisotropically. 
;
# end Validation Reply Form
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT413_tbsLCr3NPh_2        
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PROBLEM: Short Inter XH3 .. XHn     H46      ..H81A     .       1.85 Ang.  
RESPONSE: This short inter hydrogen distance is due to imprecise location
 of the hydrogens in the riding model and is not chemically meaningful.
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