# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_yyk_crii_20230721_auto
_database_code_depnum_ccdc_archive 'CCDC 2286290'
loop_
_audit_author_name
_audit_author_address
'Yuya Kakiuchi'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-08-02 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2023-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Cr(OSi(tBu)3)2(XyNC)4
_chemical_formula_moiety         'C60 H90 Cr N4 O8 Si2'
_chemical_formula_sum            'C60 H90 Cr N4 O8 Si2'
_chemical_formula_weight         1103.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         CrNCHOSi
_chemical_oxdiff_usercomment     'recry pentane'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   11.3465(2)
_cell_length_b                   12.5357(2)
_cell_length_c                   13.0549(2)
_cell_angle_alpha                109.944(2)
_cell_angle_beta                 101.7450(10)
_cell_angle_gamma                105.8320(10)
_cell_volume                     1586.41(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15182
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.5210
_cell_measurement_theta_min      3.8010
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.661
_exptl_absorpt_coefficient_mu    2.258
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             594
_exptl_crystal_preparation       'recrystallization from pentane'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24416
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.269
_diffrn_reflns_theta_min         3.813
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -40.00   0.50    0.58    --  -49.60  89.00  27.00   58
  2  ω    -37.00  20.00   0.50    0.58    --  -49.60  89.00  27.00  114
  3  ω    -18.00  65.00   0.50    0.58    --   49.60 -89.00 -88.00  166
  4  ω    -73.00 -48.00   0.50    2.32    --  -90.00  89.00  27.00   50
  5  ω   -144.00-119.00   0.50    2.32    --  -90.00 -89.00 -88.00   50
  6  ω     60.00  87.00   0.50    2.32    --  111.50 -89.00 -88.00   54
  7  ω    -11.00  24.00   0.50    0.58    --  -49.60  19.00 120.00   70
  8  ω   -114.00 -74.00   0.50    0.58    --  -49.60-125.00  30.00   80
  9  ω    -26.00   3.00   0.50    0.58    --  -49.60  19.00-180.00   58
 10  ω   -108.00 -76.00   0.50    0.58    --  -49.60-125.00 -30.00   64
 11  ω    -26.00  -1.00   0.50    0.58    --  -49.60  19.00  60.00   50
 12  ω     49.00  76.00   0.50    0.58    --   49.60  38.00  60.00   54
 13  ω    -22.00  26.00   0.50    0.58    --   49.60 -19.00   0.00   96
 14  ω    -20.00  60.00   0.50    0.58    --   49.60 -57.00 -60.00  160
 15  ω     92.00 117.00   0.50    0.58    --   49.60  38.00  60.00   50
 16  ω    -50.00 -22.00   0.50    2.32    --  -90.00  45.00-120.00   56
 17  ω    -48.00 -18.00   0.50    2.32    --  -90.00  45.00 -30.00   60
 18  ω   -145.00-119.00   0.50    2.32    --  -90.00 -45.00 120.00   52
 19  ω    -50.00 -18.00   0.50    2.32    --  -90.00  45.00-150.00   64
 20  ω    104.00 166.00   0.50    2.32    --  111.50  15.00   0.00  124
 21  ω     54.00 105.00   0.50    2.32    --  111.50 -95.00-120.00  102
 22  ω     77.00 111.00   0.50    2.32    --  111.50-125.00-180.00   68
 23  ω     44.00  70.00   0.50    2.32    --  111.50 -61.00  90.00   52
 24  ω    136.00 162.00   0.50    2.32    --  111.50 125.00 150.00   52
 25  ω     43.00  68.00   0.50    2.32    --  111.50-125.00-180.00   50
 26  ω     41.00  71.00   0.50    2.32    --  111.50 -61.00  60.00   60
 27  ω    109.00 176.00   0.50    2.32    --  111.50  45.00 -90.00  134
 28  ω     43.00  69.00   0.50    2.32    --  111.50 -61.00 120.00   52
 29  ω    108.00 134.00   0.50    2.32    --  111.50  30.00-120.00   52
 30  ω     45.00  70.00   0.50    2.32    --  111.50-125.00-150.00   50
 31  ω     44.00  71.00   0.50    2.32    --  111.50 -61.00 -60.00   54
 32  ω    112.00 167.00   0.50    2.32    --  111.50  30.00  30.00  110
 33  ω     42.00 104.00   0.50    2.32    --  111.50 -95.00 -60.00  124
 34  ω     43.00  95.00   0.50    2.32    --  111.50 -95.00  60.00  104
 35  ω     44.00  71.00   0.50    2.32    --  111.50 -61.00-150.00   54
 36  ω     49.00 105.00   0.50    2.32    --  111.50 -95.00  30.00  112
 37  ω     48.00  77.00   0.50    2.32    --  111.50-125.00 150.00   58
 38  ω    109.00 149.00   0.50    2.32    --  111.50 125.00-150.00   80
 39  ω     53.00 108.00   0.50    2.32    --  111.50-109.00-130.90  110
 40  ω     77.00 103.00   0.50    2.32    --  111.50 -95.00 150.00   52
 41  ω     51.00 105.00   0.50    2.32    --  111.50 -96.00 -25.36  108
 42  ω     41.00  67.00   0.50    2.32    --  111.50 -95.00 150.00   52
 43  ω     41.00  89.00   0.50    2.32    --  111.50 -95.00-180.00   96
 44  ω     41.00  71.00   0.50    2.32    --  111.50 -61.00 -30.00   60
 45  ω    106.00 175.00   0.50    2.32    --  111.50  30.00-150.00  138
 46  ω     86.00 111.00   0.50    2.32    --  111.50-125.00 150.00   50
 47  ω    114.00 140.00   0.50    2.32    --  111.50  15.00 120.00   52
 48  ω     75.00 100.00   0.50    2.32    --  111.50 -95.00 -90.00   50
 49  ω     80.00 105.00   0.50    2.32    --  111.50 -95.00   0.00   50
 50  ω     52.00  78.00   0.50    2.32    --  111.50 -95.00   0.00   52
 51  ω     54.00 100.00   0.50    2.32    --  111.50 -95.00-150.00   92
 52  ω     77.00 105.00   0.50    2.32    --  111.50 -95.00  90.00   56
 53  ω    113.00 175.00   0.50    2.32    --  111.50  15.00 -30.00  124
 54  ω    138.00 172.00   0.50    2.32    --  111.50  30.00-120.00   68
 55  ω    105.00 175.00   0.50    2.32    --  111.50  89.00  27.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0497757000
_diffrn_orient_matrix_UB_12      -0.0208463000
_diffrn_orient_matrix_UB_13      -0.1037793000
_diffrn_orient_matrix_UB_21      0.0988201000
_diffrn_orient_matrix_UB_22      0.1326897000
_diffrn_orient_matrix_UB_23      0.0610375000
_diffrn_orient_matrix_UB_31      0.1003737000
_diffrn_orient_matrix_UB_32      -0.0423489000
_diffrn_orient_matrix_UB_33      0.0562395000
_diffrn_oxdiff_digest_frames     
;
01f83ef9ae2eb155e55d108397d7d6912f000311194
;
_diffrn_oxdiff_digest_hkl        
;
015c58ec8883bba03244b94f5b8a078ed4111a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6592
_reflns_number_total             6771
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         6771
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      0.996
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1118
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_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
Cr01 Cr 0.500000 0.500000 0.500000 0.01321(9) Uani 1 2 d S T P . .
Si02 Si 0.43773(3) 0.25102(3) 0.25269(2) 0.01685(10) Uani 1 1 d . . . . .
O003 O 0.50150(8) 0.37388(7) 0.36521(7) 0.01923(17) Uani 1 1 d . . . . .
O004 O 0.32966(8) 0.26448(8) 0.15784(7) 0.02206(18) Uani 1 1 d . . . . .
O005 O 0.54720(8) 0.21535(8) 0.19786(7) 0.02138(18) Uani 1 1 d . . . . .
O006 O 0.35729(8) 0.13109(8) 0.26862(7) 0.02304(18) Uani 1 1 d . . . . .
N007 N 0.25676(10) 0.31019(9) 0.51222(9) 0.0205(2) Uani 1 1 d . . . . .
N008 N 0.30674(10) 0.55688(9) 0.33103(9) 0.0210(2) Uani 1 1 d . . . . .
C009 C 0.34700(11) 0.37901(10) 0.50897(9) 0.0176(2) Uani 1 1 d . . . . .
C00A C 0.37623(11) 0.53671(10) 0.39462(10) 0.0183(2) Uani 1 1 d . . . . .
C00B C 0.23824(11) 0.58658(10) 0.25047(10) 0.0203(2) Uani 1 1 d . . . . .
C00C C 0.12431(12) 0.60462(11) 0.26114(10) 0.0231(2) Uani 1 1 d . . . . .
C00D C 0.28736(12) 0.59641(12) 0.16251(11) 0.0263(3) Uani 1 1 d . . . . .
C00E C 0.67360(12) 0.29496(12) 0.21322(10) 0.0224(2) Uani 1 1 d . . . . .
C00F C 0.10535(12) 0.20178(11) 0.58175(11) 0.0239(2) Uani 1 1 d . . . . .
C00G C 0.39997(12) 0.05999(11) 0.32326(11) 0.0250(3) Uani 1 1 d . . . . .
C00H C 0.13150(11) 0.23300(10) 0.49325(11) 0.0204(2) Uani 1 1 d . . . . .
C00I C 0.25246(13) 0.18406(13) 0.03951(10) 0.0275(3) Uani 1 1 d . . . . .
C00J C 0.03798(12) 0.19143(11) 0.38550(11) 0.0235(2) Uani 1 1 d . . . . .
C00K C -0.08722(12) 0.11689(12) 0.36864(12) 0.0278(3) Uani 1 1 d . . . . .
C00L C -0.02187(13) 0.12905(13) 0.56110(13) 0.0296(3) Uani 1 1 d . . . . .
C00M C 0.66616(13) 0.40514(13) 0.19052(12) 0.0276(3) Uani 1 1 d . . . . .
C00N C -0.11696(12) 0.08749(12) 0.45629(14) 0.0311(3) Uani 1 1 d . . . . .
C00O C 0.07752(15) 0.59293(15) 0.35798(13) 0.0325(3) Uani 1 1 d . . . . .
C00P C 0.21050(14) 0.24386(14) 0.69377(13) 0.0308(3) Uani 1 1 d . . . . .
C00Q C 0.07286(14) 0.22682(13) 0.29342(12) 0.0299(3) Uani 1 1 d . . . . .
C00R C 0.21752(15) 0.62624(14) 0.08323(12) 0.0320(3) Uani 1 1 d . . . . .
C00S C 0.50568(14) 0.14301(13) 0.43954(13) 0.0319(3) Uani 1 1 d . . . . .
C00T C 0.05822(13) 0.63448(13) 0.17924(12) 0.0292(3) Uani 1 1 d . . . . .
C00U C 0.76255(13) 0.33770(14) 0.33598(12) 0.0285(3) Uani 1 1 d . . . . .
C00V C 0.72128(15) 0.21771(15) 0.12558(13) 0.0332(3) Uani 1 1 d . . . . .
C00W C 0.14737(15) 0.23359(15) 0.01030(13) 0.0360(3) Uani 1 1 d . . . . .
C00X C 0.27997(15) -0.01275(14) 0.34033(14) 0.0359(3) Uani 1 1 d . . . . .
C00Y C 0.10441(15) 0.64531(13) 0.09169(12) 0.0331(3) Uani 1 1 d . . . . .
C00Z C 0.44832(19) -0.02616(15) 0.24409(16) 0.0401(4) Uani 1 1 d . . . . .
C010 C 0.18951(15) 0.05307(14) 0.02448(13) 0.0363(3) Uani 1 1 d . . . . .
C011 C 0.41058(15) 0.57558(18) 0.15669(15) 0.0389(3) Uani 1 1 d . . . . .
C012 C 0.33688(16) 0.18905(19) -0.03685(12) 0.0424(4) Uani 1 1 d . . . . .
H00P H 0.584(2) 0.191(2) 0.4273(18) 0.045(5) Uiso 1 1 d . . . . .
H00A H 0.6055(19) 0.3776(18) 0.1121(17) 0.037(5) Uiso 1 1 d . . . . .
H00B H 0.6326(18) 0.4510(17) 0.2457(16) 0.033(4) Uiso 1 1 d . . . . .
H00D H -0.001(2) 0.600(2) 0.3504(18) 0.046(5) Uiso 1 1 d . . . . .
H00K H -0.1501(16) 0.0929(15) 0.2976(15) 0.024(4) Uiso 1 1 d . . . . .
H00X H 0.807(2) 0.2643(19) 0.1285(17) 0.041(5) Uiso 1 1 d . . . . .
H00J H -0.0006(19) 0.1956(18) 0.2293(17) 0.035(5) Uiso 1 1 d . . . . .
H00N H -0.202(2) 0.0388(19) 0.4445(17) 0.042(5) Uiso 1 1 d . . . . .
H00Y H 0.7204(19) 0.142(2) 0.1391(17) 0.041(5) Uiso 1 1 d . . . . .
H00Q H 0.478(2) 0.202(2) 0.4898(19) 0.046(5) Uiso 1 1 d . . . . .
H01A H 0.257(2) 0.014(2) 0.039(2) 0.056(6) Uiso 1 1 d . . . . .
H00C H 0.7566(17) 0.4564(17) 0.2000(15) 0.028(4) Uiso 1 1 d . . . . .
H0AA H 0.054(2) 0.663(2) 0.0343(18) 0.045(5) Uiso 1 1 d . . . . .
H00T H -0.020(2) 0.6465(19) 0.1882(18) 0.040(5) Uiso 1 1 d . . . . .
H00R H 0.2477(19) 0.6342(18) 0.0213(17) 0.038(5) Uiso 1 1 d . . . . .
H H 0.669(2) 0.189(2) 0.049(2) 0.050(6) Uiso 1 1 d . . . . .
H00Z H 0.088(2) 0.181(2) -0.0711(18) 0.045(5) Uiso 1 1 d . . . . .
H1AA H 0.380(2) -0.076(2) 0.175(2) 0.049(6) Uiso 1 1 d . . . . .
H00G H 0.274(2) 0.205(2) 0.6812(18) 0.044(5) Uiso 1 1 d . . . . .
H00L H -0.039(2) 0.1073(19) 0.6191(18) 0.040(5) Uiso 1 1 d . . . . .
H00U H 0.7635(19) 0.2702(19) 0.3518(17) 0.038(5) Uiso 1 1 d . . . . .
H01G H 0.374(2) 0.270(2) -0.0322(18) 0.045(5) Uiso 1 1 d . . . . .
H01H H 0.404(2) 0.159(2) -0.0160(19) 0.050(6) Uiso 1 1 d . . . . .
H01I H 0.285(2) 0.142(2) -0.1165(19) 0.044(5) Uiso 1 1 d . . . . .
H00 H 0.253(2) 0.051(2) 0.397(2) 0.057(6) Uiso 1 1 d . . . . .
HA H 0.186(2) 0.317(2) 0.0170(18) 0.041(5) Uiso 1 1 d . . . . .
H00S H 0.531(2) 0.094(2) 0.4771(18) 0.044(5) Uiso 1 1 d . . . . .
HB H 0.301(2) -0.063(2) 0.3751(19) 0.049(6) Uiso 1 1 d . . . . .
HC H 0.468(2) -0.080(2) 0.277(2) 0.054(6) Uiso 1 1 d . . . . .
H00E H 0.132(2) 0.659(2) 0.432(2) 0.050(6) Uiso 1 1 d . . . . .
HD H 0.092(2) 0.228(2) 0.0618(18) 0.043(5) Uiso 1 1 d . . . . .
HE H 0.212(2) -0.065(2) 0.2645(19) 0.046(5) Uiso 1 1 d . . . . .
H00M H 0.1079(19) 0.318(2) 0.3229(17) 0.041(5) Uiso 1 1 d . . . . .
H01D H 0.483(2) 0.639(2) 0.221(2) 0.057(6) Uiso 1 1 d . . . . .
H00F H 0.074(2) 0.520(2) 0.3606(19) 0.049(6) Uiso 1 1 d . . . . .
H00V H 0.851(2) 0.389(2) 0.3448(17) 0.041(5) Uiso 1 1 d . . . . .
H00H H 0.255(2) 0.332(2) 0.7297(19) 0.051(6) Uiso 1 1 d . . . . .
H00O H 0.138(2) 0.201(2) 0.2732(19) 0.049(6) Uiso 1 1 d . . . . .
H00W H 0.7314(18) 0.3877(18) 0.3939(16) 0.034(4) Uiso 1 1 d . . . . .
H01B H 0.135(2) 0.005(2) -0.0520(19) 0.045(5) Uiso 1 1 d . . . . .
H01C H 0.141(2) 0.045(2) 0.080(2) 0.051(6) Uiso 1 1 d . . . . .
HF H 0.523(2) 0.018(2) 0.2308(18) 0.046(5) Uiso 1 1 d . . . . .
H01E H 0.4089(19) 0.4955(19) 0.1600(17) 0.038(5) Uiso 1 1 d . . . . .
H01F H 0.429(3) 0.581(3) 0.093(3) 0.074(8) Uiso 1 1 d . . . . .
H00I H 0.179(2) 0.213(2) 0.749(2) 0.061(7) Uiso 1 1 d . . . . .


_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
Cr01 O003 1.9301(8) . ?
Cr01 O003 1.9301(8) 2_666 ?
Cr01 C009 2.0237(11) 2_666 ?
Cr01 C009 2.0237(11) . ?
Cr01 C00A 2.0186(12) 2_666 ?
Cr01 C00A 2.0186(12) . ?
Si02 O003 1.5714(8) . ?
Si02 O004 1.6440(8) . ?
Si02 O005 1.6436(9) . ?
Si02 O006 1.6366(9) . ?
O004 C00I 1.4405(14) . ?
O005 C00E 1.4348(15) . ?
O006 C00G 1.4376(14) . ?
N007 C009 1.1640(16) . ?
N007 C00H 1.4002(15) . ?
N008 C00A 1.1664(16) . ?
N008 C00B 1.3931(15) . ?
C00B C00C 1.3976(17) . ?
C00B C00D 1.4013(18) . ?
C00C C00O 1.5029(19) . ?
C00C C00T 1.3948(17) . ?
C00D C00R 1.3895(18) . ?
C00D C011 1.5026(19) . ?
C00E C00M 1.5282(17) . ?
C00E C00U 1.5279(17) . ?
C00E C00V 1.5236(17) . ?
C00F C00H 1.4002(17) . ?
C00F C00L 1.3941(17) . ?
C00F C00P 1.5034(19) . ?
C00G C00S 1.5251(18) . ?
C00G C00X 1.5231(19) . ?
C00G C00Z 1.526(2) . ?
C00H C00J 1.4024(17) . ?
C00I C00W 1.5274(19) . ?
C00I C010 1.526(2) . ?
C00I C012 1.521(2) . ?
C00J C00K 1.3956(18) . ?
C00J C00Q 1.5034(18) . ?
C00K C00N 1.391(2) . ?
C00L C00N 1.383(2) . ?
C00R C00Y 1.387(2) . ?
C00T C00Y 1.382(2) . ?

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
O003 Cr01 O003 180.00(5) . 2_666 ?
O003 Cr01 C009 89.28(4) 2_666 . ?
O003 Cr01 C009 90.72(4) 2_666 2_666 ?
O003 Cr01 C009 90.72(4) . . ?
O003 Cr01 C009 89.28(4) . 2_666 ?
O003 Cr01 C00A 88.57(4) . . ?
O003 Cr01 C00A 88.57(4) 2_666 2_666 ?
O003 Cr01 C00A 91.43(4) . 2_666 ?
O003 Cr01 C00A 91.43(4) 2_666 . ?
C009 Cr01 C009 180.0 2_666 . ?
C00A Cr01 C009 90.46(4) . 2_666 ?
C00A Cr01 C009 89.54(4) 2_666 2_666 ?
C00A Cr01 C009 90.46(4) 2_666 . ?
C00A Cr01 C009 89.54(4) . . ?
C00A Cr01 C00A 180.00(5) . 2_666 ?
O003 Si02 O004 109.19(4) . . ?
O003 Si02 O005 111.36(5) . . ?
O003 Si02 O006 115.41(5) . . ?
O005 Si02 O004 110.18(4) . . ?
O006 Si02 O004 104.59(5) . . ?
O006 Si02 O005 105.82(5) . . ?
Si02 O003 Cr01 154.26(5) . . ?
C00I O004 Si02 131.74(8) . . ?
C00E O005 Si02 128.28(7) . . ?
C00G O006 Si02 131.67(8) . . ?
C009 N007 C00H 165.29(12) . . ?
C00A N008 C00B 172.16(12) . . ?
N007 C009 Cr01 178.16(10) . . ?
N008 C00A Cr01 177.74(10) . . ?
N008 C00B C00C 118.54(11) . . ?
N008 C00B C00D 118.03(11) . . ?
C00C C00B C00D 123.43(11) . . ?
C00B C00C C00O 120.55(11) . . ?
C00T C00C C00B 117.09(12) . . ?
C00T C00C C00O 122.35(12) . . ?
C00B C00D C011 120.33(12) . . ?
C00R C00D C00B 117.03(12) . . ?
C00R C00D C011 122.64(13) . . ?
O005 C00E C00M 110.75(10) . . ?
O005 C00E C00U 109.40(10) . . ?
O005 C00E C00V 105.36(11) . . ?
C00U C00E C00M 110.05(11) . . ?
C00V C00E C00M 110.52(11) . . ?
C00V C00E C00U 110.67(11) . . ?
C00H C00F C00P 121.32(11) . . ?
C00L C00F C00H 117.20(12) . . ?
C00L C00F C00P 121.48(12) . . ?
O006 C00G C00S 110.69(10) . . ?
O006 C00G C00X 105.01(11) . . ?
O006 C00G C00Z 109.66(11) . . ?
C00S C00G C00Z 110.86(13) . . ?
C00X C00G C00S 110.13(12) . . ?
C00X C00G C00Z 110.35(12) . . ?
N007 C00H C00J 117.60(11) . . ?
C00F C00H N007 119.04(11) . . ?
C00F C00H C00J 123.36(11) . . ?
O004 C00I C00W 105.32(11) . . ?
O004 C00I C010 111.43(10) . . ?
O004 C00I C012 109.46(11) . . ?
C010 C00I C00W 109.58(12) . . ?
C012 C00I C00W 110.50(13) . . ?
C012 C00I C010 110.44(13) . . ?
C00H C00J C00Q 120.73(11) . . ?
C00K C00J C00H 117.04(12) . . ?
C00K C00J C00Q 122.23(12) . . ?
C00N C00K C00J 120.85(13) . . ?
C00N C00L C00F 120.99(13) . . ?
C00L C00N C00K 120.52(12) . . ?
C00Y C00R C00D 121.00(13) . . ?
C00Y C00T C00C 120.87(13) . . ?
C00T C00Y C00R 120.58(12) . . ?

_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.319
_oxdiff_exptl_absorpt_empirical_full_min 0.835
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_yyk190_croar2_xync2_auto
_database_code_depnum_ccdc_archive 'CCDC 2286291'
loop_
_audit_author_name
_audit_author_address
'Yuya Kakiuchi'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-08-02 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2023-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Cr(O(tBu)2C6H3)2(XyNC)2
_chemical_formula_moiety         'C46 H60 Cr N2 O2'
_chemical_formula_sum            'C46 H60 Cr N2 O2'
_chemical_formula_weight         724.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         CrNCHO
_chemical_oxdiff_usercomment     
'yellow needle-like plate, acetonitrile at -30 deg'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   10.9280(4)
_cell_length_b                   28.6868(10)
_cell_length_c                   14.0779(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.037(5)
_cell_angle_gamma                90
_cell_volume                     4146.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24728
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.5410
_cell_measurement_theta_min      2.9850
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.515
_exptl_absorpt_coefficient_mu    2.550
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.61a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_preparation       'recrystallization from DCM'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            61380
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.840
_diffrn_reflns_theta_min         3.081
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  -8.00   0.50   10.70    --  -49.62 113.00 114.00  148
  2  ω     38.00  72.00   0.50   10.70    --   49.62-113.00  23.00   68
  3  ω   -144.00-119.00   0.50   14.40    --  -90.00-113.00  23.00   50
  4  ω    -76.00 -51.00   0.50   14.40    --  -90.00 113.00 114.00   50
  5  ω     79.00 108.00   0.50   14.40    --  111.50-113.00  23.00   58
  6  ω    103.00 155.00   0.50   14.40    --  111.50 113.00 114.00  104
  7  ω   -115.00 -73.00   0.50   10.70    --  -49.62-125.00 120.00   84
  8  ω   -115.00 -75.00   0.50   10.70    --  -49.62-125.00  60.00   80
  9  ω   -117.00 -73.00   0.50   10.70    --  -49.62-125.00-150.00   88
 10  ω   -116.00 -76.00   0.50   10.70    --  -49.62-125.00-120.00   80
 11  ω    -43.00  22.00   0.50   10.70    --  -49.62  38.00 150.00  130
 12  ω    -19.00  62.00   0.50   10.70    --   49.62 -57.00 -60.00  162
 13  ω     52.00  78.00   0.50   10.70    --   49.62 -99.00-150.00   52
 14  ω      5.00  32.00   0.50   10.70    --   49.62 -99.00-150.00   54
 15  ω    -47.00 -19.00   0.50   14.40    --  -90.00  45.00 -60.00   56
 16  ω    -46.00 -20.00   0.50   14.40    --  -90.00  45.00  60.00   52
 17  ω   -158.00-104.00   0.50   14.40    --  -90.00 -30.00 -90.00  108
 18  ω    106.00 159.00   0.50   14.40    --  111.50 125.00-180.00  106
 19  ω     44.00  74.00   0.50   14.40    --  111.50-125.00-180.00   60
 20  ω    105.00 173.00   0.50   14.40    --  111.50  30.00 120.00  136
 21  ω     45.00  71.00   0.50   14.40    --  111.50 -61.00   0.00   52
 22  ω     73.00 108.00   0.50   14.40    --  111.50-111.00 104.83   70
 23  ω     74.00 104.00   0.50   14.40    --  111.50 -95.00-180.00   60
 24  ω    118.00 166.00   0.50   14.40    --  111.50  30.00  90.00   96
 25  ω    148.00 173.00   0.50   14.40    --  111.50  30.00 -30.00   50
 26  ω    119.00 177.00   0.50   14.40    --  111.50  45.00  60.00  116
 27  ω    111.00 137.00   0.50   14.40    --  111.50  30.00 -30.00   52
 28  ω     71.00 104.00   0.50   14.40    --  111.50 -95.00-150.00   66
 29  ω     42.00  74.00   0.50   14.40    --  111.50 -77.00   0.00   64
 30  ω    126.00 176.00   0.50   14.40    --  111.50  30.00  30.00  100
 31  ω     43.00  83.00   0.50   14.40    --  111.50-125.00 150.00   80
 32  ω    105.00 177.00   0.50   14.40    --  111.50  45.00 -60.00  144
 33  ω     77.00 102.00   0.50   14.40    --  111.50 -95.00 150.00   50
 34  ω     67.00  94.00   0.50   14.40    --  111.50 -95.00 -30.00   54
 35  ω     43.00  68.00   0.50   14.40    --  111.50 -95.00-180.00   50
 36  ω     75.00 103.00   0.50   14.40    --  111.50 -95.00-120.00   56
 37  ω     47.00 110.00   0.50   14.40    --  111.50-125.00 -30.00  126
 38  ω     43.00  68.00   0.50   14.40    --  111.50 -61.00 150.00   50
 39  ω    139.00 167.00   0.50   14.40    --  111.50  30.00 -90.00   56
 40  ω     56.00  95.00   0.50   14.40    --  111.50-125.00   0.00   78
 41  ω     71.00 103.00   0.50   14.40    --  111.50 -95.00   0.00   64
 42  ω     97.00 148.00   0.50   14.40    --  111.50  61.00-150.00  102
 43  ω    153.00 178.00   0.50   14.40    --  111.50  61.00-150.00   50
 44  ω    111.00 177.00   0.50   14.40    --  111.50  15.00   0.00  132
 45  ω     41.00  67.00   0.50   14.40    --  111.50 -95.00   0.00   52
 46  ω    104.00 130.00   0.50   14.40    --  111.50  30.00 -90.00   52
 47  ω     41.00  94.00   0.50   14.40    --  111.50 -95.00  60.00  106
 48  ω     42.00  68.00   0.50   14.40    --  111.50-105.00 142.56   52
 49  ω     71.00 107.00   0.50   14.40    --  111.50-105.00 142.56   72
 50  ω     78.00 103.00   0.50   14.40    --  111.50 -95.00  30.00   50
 51  ω     49.00  75.00   0.50   14.40    --  111.50 -95.00  90.00   52
 52  ω     78.00 103.00   0.50   14.40    --  111.50 -95.00  90.00   50
 53  ω    113.00 148.00   0.50   14.40    --  111.50  30.00 150.00   70
 54  ω     69.00 103.00   0.50   14.40    --  111.50 -95.00 -90.00   68
 55  ω     45.00  70.00   0.50   14.40    --  111.50 -61.00 120.00   50
 56  ω    110.00 135.00   0.50   14.40    --  111.50  45.00 -30.00   50
 57  ω    104.00 131.00   0.50   14.40    --  111.50  30.00-150.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0629829000
_diffrn_orient_matrix_UB_12      -0.0189204000
_diffrn_orient_matrix_UB_13      -0.1083533000
_diffrn_orient_matrix_UB_21      -0.0032511000
_diffrn_orient_matrix_UB_22      -0.0492557000
_diffrn_orient_matrix_UB_23      0.0426604000
_diffrn_orient_matrix_UB_31      -0.1360539000
_diffrn_orient_matrix_UB_32      0.0099383000
_diffrn_orient_matrix_UB_33      0.0051658000
_diffrn_oxdiff_digest_frames     
;
01c8e9bc48dae11a120cfb99860a1ff71900025d207
;
_diffrn_oxdiff_digest_hkl        
;
01afc570dd15094cefe99d6c2cb905afc2ac0c
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8043
_reflns_number_total             8955
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         8955
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.107
_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)+(0.0416P)²+8.7780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1488
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C00X-H00X \\sim C00D-H00D \\sim C013-H013 \\sim C00V-H00V \\sim C00Y-H00Y
\\sim C010-H010
 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_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
Cr01 Cr 0.72195(4) 0.37620(2) 0.43104(3) 0.01681(12) Uani 1 1 d . . . . .
O002 O 0.89600(17) 0.36250(6) 0.52120(13) 0.0193(4) Uani 1 1 d . . . . .
O003 O 0.54583(18) 0.38400(6) 0.33865(14) 0.0208(4) Uani 1 1 d . . . . .
N2 N 0.5950(2) 0.35915(8) 0.60840(18) 0.0230(5) Uani 1 1 d . . . . .
N1 N 0.8491(2) 0.39920(8) 0.25559(18) 0.0237(5) Uani 1 1 d . . . . .
C006 C 0.9568(2) 0.35020(9) 0.61716(19) 0.0167(5) Uani 1 1 d . . . . .
C21 C 0.6421(3) 0.36578(9) 0.5470(2) 0.0219(5) Uani 1 1 d . . . . .
C008 C 0.4832(2) 0.39562(9) 0.24291(19) 0.0180(5) Uani 1 1 d . . . . .
C009 C 0.9721(2) 0.30201(9) 0.6441(2) 0.0205(5) Uani 1 1 d . . . . .
C00A C 1.0706(3) 0.37073(10) 0.7921(2) 0.0225(5) Uani 1 1 d . . . . .
C00B C 1.0783(3) 0.32447(10) 0.8197(2) 0.0250(6) Uani 1 1 d . . . . .
C00C C 1.0133(2) 0.38519(9) 0.6919(2) 0.0186(5) Uani 1 1 d . . . . .
C00D C 0.4176(3) 0.34070(11) 0.8199(2) 0.0296(6) Uani 1 1 d D . . . .
C00E C 0.5352(3) 0.35194(9) 0.6811(2) 0.0216(5) Uani 1 1 d . . . . .
C00F C 0.4496(2) 0.44304(9) 0.2163(2) 0.0184(5) Uani 1 1 d . . . . .
C00G C 0.4420(3) 0.36031(9) 0.1667(2) 0.0213(5) Uani 1 1 d . . . . .
C00H C 0.3914(3) 0.45436(10) 0.1140(2) 0.0236(6) Uani 1 1 d . . . . .
C00I C 0.4713(3) 0.48096(9) 0.2977(2) 0.0225(5) Uani 1 1 d . . . . .
C20 C 0.8031(3) 0.39170(10) 0.3171(2) 0.0229(5) Uani 1 1 d . . . . .
C00K C 0.3990(3) 0.34972(10) 0.6459(2) 0.0262(6) Uani 1 1 d . . . . .
C00L C 1.0794(3) 0.44189(10) 0.5814(2) 0.0265(6) Uani 1 1 d . . . . .
C00M C 0.6155(3) 0.34846(9) 0.7825(2) 0.0251(6) Uani 1 1 d . . . . .
C00N C 1.0160(3) 0.43676(9) 0.6632(2) 0.0216(5) Uani 1 1 d . . . . .
C00O C 0.3590(3) 0.42071(11) 0.0395(2) 0.0262(6) Uani 1 1 d . . . . .
C00P C 0.3812(3) 0.37447(11) 0.0666(2) 0.0271(6) Uani 1 1 d . . . . .
C00Q C 0.8258(3) 0.42782(10) 0.0900(2) 0.0261(6) Uani 1 1 d . . . . .
C00R C 1.0400(3) 0.40043(10) 0.2090(2) 0.0259(6) Uani 1 1 d . . . . .
C00S C 0.9061(3) 0.40923(9) 0.1822(2) 0.0220(5) Uani 1 1 d . . . . .
C00T C 1.0324(3) 0.29051(10) 0.7463(2) 0.0230(6) Uani 1 1 d . . . . .
C00U C 0.9275(3) 0.26309(9) 0.5639(2) 0.0255(6) Uani 1 1 d . . . . .
C00V C 1.0185(3) 0.43159(12) 0.0433(2) 0.0306(7) Uani 1 1 d D . . . .
C00W C 0.3219(3) 0.35359(12) 0.5384(3) 0.0324(7) Uani 1 1 d . . . . .
C00X C 0.3405(3) 0.34306(11) 0.7188(2) 0.0305(7) Uani 1 1 d D . . . .
C00Y C 1.0946(3) 0.41144(11) 0.1348(2) 0.0301(6) Uani 1 1 d D . . . .
C00Z C 0.6167(3) 0.48969(11) 0.3545(3) 0.0301(6) Uani 1 1 d . . . . .
C010 C 0.8875(3) 0.43846(12) 0.0206(2) 0.0317(7) Uani 1 1 d D . . . .
C011 C 0.4026(3) 0.46720(11) 0.3717(2) 0.0279(6) Uani 1 1 d . . . . .
C012 C 0.4127(4) 0.52801(11) 0.2516(3) 0.0365(7) Uani 1 1 d . . . . .
C013 C 0.5510(3) 0.34232(11) 0.8517(2) 0.0304(6) Uani 1 1 d D . . . .
C014 C 0.8796(3) 0.45783(11) 0.6263(3) 0.0301(6) Uani 1 1 d . . . . .
C015 C 0.6843(3) 0.43617(13) 0.0689(3) 0.0329(7) Uani 1 1 d . . . . .
C016 C 1.1166(3) 0.38045(12) 0.3071(3) 0.0327(7) Uani 1 1 d . . . . .
C017 C 0.6049(4) 0.29488(11) 0.2290(3) 0.0351(7) Uani 1 1 d . . . . .
C018 C 0.9696(4) 0.21454(11) 0.6099(3) 0.0381(8) Uani 1 1 d . . . . .
C019 C 0.4605(3) 0.30808(10) 0.1928(2) 0.0301(6) Uani 1 1 d . . . . .
C01A C 0.7602(3) 0.35093(13) 0.8123(3) 0.0332(7) Uani 1 1 d . . . . .
C01B C 0.7786(3) 0.26152(11) 0.5167(3) 0.0295(6) Uani 1 1 d . . . . .
C01C C 0.4010(4) 0.29548(12) 0.2743(3) 0.0379(8) Uani 1 1 d . . . . .
C01D C 1.0982(3) 0.46604(11) 0.7538(2) 0.0317(7) Uani 1 1 d . . . . .
C01E C 0.9878(3) 0.26993(12) 0.4814(3) 0.0343(7) Uani 1 1 d . . . . .
C01F C 0.3921(5) 0.27748(13) 0.1002(3) 0.0480(10) Uani 1 1 d . . . . .
H1AA H 0.430(4) 0.2802(13) 0.048(3) 0.037(10) Uiso 1 1 d . . . . .
H01Y H 0.739(4) 0.2585(13) 0.568(3) 0.040(10) Uiso 1 1 d . . . . .
H00Y H 1.186(2) 0.4060(10) 0.148(2) 0.020(8) Uiso 1 1 d D . . . .
H01M H 1.210(3) 0.3771(11) 0.311(2) 0.024(8) Uiso 1 1 d . . . . .
H00X H 0.246(2) 0.3416(12) 0.698(3) 0.033(9) Uiso 1 1 d D . . . .
H H 0.299(5) 0.2839(15) 0.073(3) 0.055(13) Uiso 1 1 d . . . . .
H01P H 0.645(4) 0.3024(15) 0.183(3) 0.055(13) Uiso 1 1 d . . . . .
H00G H 0.232(4) 0.3522(12) 0.530(3) 0.034(9) Uiso 1 1 d . . . . .
H01A H 0.308(4) 0.4626(13) 0.340(3) 0.040(10) Uiso 1 1 d . . . . .
H00D H 0.373(4) 0.3377(14) 0.867(3) 0.054(12) Uiso 1 1 d D . . . .
H01J H 0.668(5) 0.4645(18) 0.103(4) 0.070(15) Uiso 1 1 d . . . . .
H01D H 0.461(4) 0.5398(15) 0.209(3) 0.053(12) Uiso 1 1 d . . . . .
H00T H 1.047(3) 0.2576(11) 0.766(2) 0.019(7) Uiso 1 1 d . . . . .
H01S H 0.926(3) 0.2071(12) 0.659(3) 0.031(9) Uiso 1 1 d . . . . .
H01V H 0.800(4) 0.3496(13) 0.887(3) 0.043(10) Uiso 1 1 d . . . . .
H01 H 1.099(3) 0.4986(13) 0.731(3) 0.035(9) Uiso 1 1 d . . . . .
H00B H 1.115(3) 0.3164(12) 0.887(3) 0.029(9) Uiso 1 1 d . . . . .
H00I H 0.336(4) 0.3819(13) 0.510(3) 0.038(10) Uiso 1 1 d . . . . .
H01Q H 0.655(3) 0.3090(13) 0.296(3) 0.035(9) Uiso 1 1 d . . . . .
H01Z H 0.302(4) 0.3018(13) 0.253(3) 0.044(11) Uiso 1 1 d . . . . .
H00C H 1.168(4) 0.4296(13) 0.605(3) 0.042(10) Uiso 1 1 d . . . . .
H01B H 0.438(3) 0.4386(12) 0.408(3) 0.029(9) Uiso 1 1 d . . . . .
H01G H 0.837(4) 0.4551(14) 0.674(3) 0.049(11) Uiso 1 1 d . . . . .
H01E H 0.315(4) 0.5260(13) 0.218(3) 0.041(10) Uiso 1 1 d . . . . .
H00H H 0.375(3) 0.4865(12) 0.097(2) 0.024(8) Uiso 1 1 d . . . . .
H01H H 0.826(4) 0.4430(14) 0.564(3) 0.044(11) Uiso 1 1 d . . . . .
H00E H 1.083(4) 0.4758(14) 0.565(3) 0.042(10) Uiso 1 1 d . . . . .
HA H 0.414(4) 0.2608(16) 0.289(3) 0.059(13) Uiso 1 1 d . . . . .
HB H 1.189(4) 0.4545(12) 0.782(3) 0.031(9) Uiso 1 1 d . . . . .
H0AA H 1.088(4) 0.2683(13) 0.508(3) 0.042(10) Uiso 1 1 d . . . . .
H01R H 0.613(4) 0.2609(15) 0.238(3) 0.047(11) Uiso 1 1 d . . . . .
HC H 0.750(4) 0.2360(14) 0.466(3) 0.040(10) Uiso 1 1 d . . . . .
H00V H 1.062(4) 0.4383(15) -0.002(3) 0.058(12) Uiso 1 1 d D . . . .
HD H 0.966(4) 0.2992(16) 0.445(3) 0.053(12) Uiso 1 1 d . . . . .
H01N H 1.114(4) 0.4003(15) 0.361(3) 0.053(12) Uiso 1 1 d . . . . .
H01W H 0.791(4) 0.3788(15) 0.786(3) 0.054(12) Uiso 1 1 d . . . . .
HE H 1.059(3) 0.4667(12) 0.808(3) 0.033(9) Uiso 1 1 d . . . . .
HF H 0.441(4) 0.3122(14) 0.337(3) 0.043(11) Uiso 1 1 d . . . . .
H00K H 0.630(4) 0.5174(14) 0.408(3) 0.043(10) Uiso 1 1 d . . . . .
H01K H 0.639(4) 0.4394(14) -0.006(3) 0.045(11) Uiso 1 1 d . . . . .
H013 H 0.607(3) 0.3413(12) 0.9217(17) 0.036(9) Uiso 1 1 d D . . . .
H00L H 0.656(4) 0.4622(14) 0.393(3) 0.040(10) Uiso 1 1 d . . . . .
H00P H 0.354(3) 0.3516(11) 0.014(2) 0.020(8) Uiso 1 1 d . . . . .
H00O H 0.323(4) 0.4283(13) -0.029(3) 0.038(10) Uiso 1 1 d . . . . .
H01I H 0.884(3) 0.4919(13) 0.612(3) 0.032(9) Uiso 1 1 d . . . . .
H00M H 0.661(4) 0.4972(13) 0.309(3) 0.040(10) Uiso 1 1 d . . . . .
H00F H 1.031(4) 0.4254(14) 0.519(3) 0.048(11) Uiso 1 1 d . . . . .
HG H 0.405(4) 0.2456(17) 0.119(3) 0.062(13) Uiso 1 1 d . . . . .
H00A H 1.106(3) 0.3930(11) 0.845(2) 0.023(8) Uiso 1 1 d . . . . .
HH H 0.961(4) 0.2457(15) 0.430(3) 0.051(11) Uiso 1 1 d . . . . .
HI H 0.743(4) 0.2899(14) 0.479(3) 0.043(10) Uiso 1 1 d . . . . .
H01C H 0.412(4) 0.4917(13) 0.423(3) 0.040(10) Uiso 1 1 d . . . . .
H01T H 1.066(4) 0.2133(15) 0.640(3) 0.056(12) Uiso 1 1 d . . . . .
H01F H 0.427(4) 0.5506(13) 0.307(3) 0.039(10) Uiso 1 1 d . . . . .
H01O H 1.083(4) 0.3499(15) 0.321(3) 0.053(12) Uiso 1 1 d . . . . .
H01L H 0.642(4) 0.4102(17) 0.093(3) 0.066(14) Uiso 1 1 d . . . . .
H01X H 0.793(4) 0.3271(16) 0.778(3) 0.061(13) Uiso 1 1 d . . . . .
H01U H 0.946(4) 0.1906(15) 0.552(3) 0.053(12) Uiso 1 1 d . . . . .
H010 H 0.837(4) 0.4511(14) -0.044(2) 0.056(12) Uiso 1 1 d D . . . .
H00J H 0.353(4) 0.3313(14) 0.500(3) 0.044(11) Uiso 1 1 d . . . . .


_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
Cr01 O002 1.9310(18) . ?
Cr01 O003 1.9315(18) . ?
Cr01 C21 2.119(3) . ?
Cr01 C20 2.128(3) . ?
O002 C006 1.333(3) . ?
O003 C008 1.328(3) . ?
N2 C21 1.163(4) . ?
N2 C00E 1.405(3) . ?
N1 C20 1.162(4) . ?
N1 C00S 1.406(3) . ?
C006 C009 1.428(4) . ?
C006 C00C 1.432(4) . ?
C008 C00F 1.425(4) . ?
C008 C00G 1.431(4) . ?
C009 C00T 1.401(4) . ?
C009 C00U 1.544(4) . ?
C00A C00B 1.378(4) . ?
C00A C00C 1.396(4) . ?
C00B C00T 1.383(4) . ?
C00C C00N 1.536(4) . ?
C00D C00X 1.385(5) . ?
C00D C013 1.371(4) . ?
C00E C00K 1.400(4) . ?
C00E C00M 1.400(4) . ?
C00F C00H 1.400(4) . ?
C00F C00I 1.538(4) . ?
C00G C00P 1.397(4) . ?
C00G C019 1.539(4) . ?
C00H C00O 1.379(4) . ?
C00I C00Z 1.535(4) . ?
C00I C011 1.530(4) . ?
C00I C012 1.539(4) . ?
C00K C00W 1.462(5) . ?
C00K C00X 1.396(4) . ?
C00L C00N 1.541(4) . ?
C00M C013 1.395(4) . ?
C00M C01A 1.492(4) . ?
C00N C014 1.526(4) . ?
C00N C01D 1.535(4) . ?
C00O C00P 1.379(4) . ?
C00Q C00S 1.400(4) . ?
C00Q C010 1.398(4) . ?
C00Q C015 1.490(4) . ?
C00R C00S 1.404(4) . ?
C00R C00Y 1.404(4) . ?
C00R C016 1.465(4) . ?
C00U C018 1.538(4) . ?
C00U C01B 1.533(4) . ?
C00U C01E 1.532(5) . ?
C00V C00Y 1.396(4) . ?
C00V C010 1.370(4) . ?
C017 C019 1.530(5) . ?
C019 C01C 1.543(5) . ?
C019 C01F 1.537(5) . ?

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
O002 Cr01 O003 174.88(8) . . ?
O002 Cr01 C21 92.15(9) . . ?
O002 Cr01 C20 88.12(9) . . ?
O003 Cr01 C21 87.53(9) . . ?
O003 Cr01 C20 92.56(9) . . ?
C21 Cr01 C20 176.01(11) . . ?
C006 O002 Cr01 139.18(16) . . ?
C008 O003 Cr01 139.50(17) . . ?
C21 N2 C00E 178.4(3) . . ?
C20 N1 C00S 178.7(3) . . ?
O002 C006 C009 119.9(2) . . ?
O002 C006 C00C 119.9(2) . . ?
C009 C006 C00C 120.1(2) . . ?
N2 C21 Cr01 177.7(2) . . ?
O003 C008 C00F 120.2(2) . . ?
O003 C008 C00G 120.2(2) . . ?
C00F C008 C00G 119.5(2) . . ?
C006 C009 C00U 121.8(2) . . ?
C00T C009 C006 118.2(2) . . ?
C00T C009 C00U 120.0(2) . . ?
C00B C00A C00C 122.3(3) . . ?
C00A C00B C00T 119.7(3) . . ?
C006 C00C C00N 121.6(2) . . ?
C00A C00C C006 117.7(2) . . ?
C00A C00C C00N 120.6(2) . . ?
C013 C00D C00X 122.6(3) . . ?
C00K C00E N2 116.9(2) . . ?
C00K C00E C00M 125.2(3) . . ?
C00M C00E N2 117.9(3) . . ?
C008 C00F C00I 121.3(2) . . ?
C00H C00F C008 118.5(2) . . ?
C00H C00F C00I 120.2(2) . . ?
C008 C00G C019 121.9(2) . . ?
C00P C00G C008 118.0(2) . . ?
C00P C00G C019 120.1(2) . . ?
C00O C00H C00F 121.9(3) . . ?
C00F C00I C012 111.8(2) . . ?
C00Z C00I C00F 111.8(2) . . ?
C00Z C00I C012 106.5(3) . . ?
C011 C00I C00F 109.8(2) . . ?
C011 C00I C00Z 110.4(2) . . ?
C011 C00I C012 106.5(3) . . ?
N1 C20 Cr01 178.4(2) . . ?
C00E C00K C00W 121.9(3) . . ?
C00X C00K C00E 116.4(3) . . ?
C00X C00K C00W 121.6(3) . . ?
C00E C00M C01A 121.1(3) . . ?
C013 C00M C00E 115.6(3) . . ?
C013 C00M C01A 123.4(3) . . ?
C00C C00N C00L 110.0(2) . . ?
C014 C00N C00C 111.5(2) . . ?
C014 C00N C00L 110.2(2) . . ?
C014 C00N C01D 106.9(2) . . ?
C01D C00N C00C 111.5(2) . . ?
C01D C00N C00L 106.5(2) . . ?
C00P C00O C00H 119.2(3) . . ?
C00O C00P C00G 122.5(3) . . ?
C00S C00Q C015 121.6(3) . . ?
C010 C00Q C00S 115.6(3) . . ?
C010 C00Q C015 122.8(3) . . ?
C00S C00R C00Y 115.4(3) . . ?
C00S C00R C016 122.0(3) . . ?
C00Y C00R C016 122.6(3) . . ?
C00Q C00S N1 117.7(2) . . ?
C00Q C00S C00R 125.6(3) . . ?
C00R C00S N1 116.7(2) . . ?
C00B C00T C009 121.6(3) . . ?
C018 C00U C009 111.9(2) . . ?
C01B C00U C009 111.1(2) . . ?
C01B C00U C018 106.0(3) . . ?
C01E C00U C009 110.6(2) . . ?
C01E C00U C018 106.9(3) . . ?
C01E C00U C01B 110.1(3) . . ?
C010 C00V C00Y 121.3(3) . . ?
C00D C00X C00K 119.4(3) . . ?
C00V C00Y C00R 120.6(3) . . ?
C00V C010 C00Q 121.4(3) . . ?
C00D C013 C00M 120.7(3) . . ?
C00G C019 C01C 110.5(3) . . ?
C017 C019 C00G 110.9(2) . . ?
C017 C019 C01C 110.1(3) . . ?
C017 C019 C01F 106.7(3) . . ?
C01F C019 C00G 111.6(3) . . ?
C01F C019 C01C 106.9(3) . . ?

_olex2_exptl_crystal_mounting_method Loop
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.426
_oxdiff_exptl_absorpt_empirical_full_min 0.631
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_yyk_criii_crtbos3xync2_auto
_database_code_depnum_ccdc_archive 'CCDC 2286292'
loop_
_audit_author_name
_audit_author_address
'Yuya Kakiuchi'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2023-08-02 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_yyk_criii_crtbos3xync2_auto 
;
PROBLEM: Atom C7              has ADP max/min Ratio .....        4.3 oblate
RESPONSE: The compound includes highly flexible -OSi(OtBu)3 ligand, which keeps its mobility even at 100K causing the disorder. 
;
# Added during the CSD deposition process: Wednesday 02 August 2023 03:53 PM
# end Validation Reply Form

_audit_creation_date             2023-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Cr(OSi(tBu)3)3(XyNC)2
_chemical_formula_moiety         'C54 H99 Cr N2 O12 Si3'
_chemical_formula_sum            'C54 H99 Cr N2 O12 Si3'
_chemical_formula_weight         1104.62
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CrNCHOSi
_chemical_oxdiff_usercomment     'pentane, -30 deg, half year'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.1907(3)
_cell_length_b                   20.8362(5)
_cell_length_c                   23.4449(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6443.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27244
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      80.0280
_cell_measurement_theta_min      2.7300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.429
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.61a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2396
_exptl_crystal_preparation       'recrystallization from pentane'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47345
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.871
_diffrn_reflns_theta_min         2.837
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00 -41.00   0.50    0.69    --  -49.62 -48.00-100.00  116
  2  ω    -54.00 -29.00   0.50    2.77    --  -90.00  48.00  47.00   50
  3  ω   -151.00-124.00   0.50    2.77    --  -90.00 -97.00  39.00   54
  4  ω    105.00 138.00   0.50    2.77    --  111.50  83.00-104.00   66
  5  ω    111.00 146.00   0.50    2.77    --  111.50  48.00  47.00   70
  6  ω    144.00 178.00   0.50    2.77    --  111.50  83.00-104.00   68
  7  ω   -114.00 -87.00   0.50    0.69    --  -49.62-125.00-150.00   54
  8  ω    -43.00  20.00   0.50    0.69    --  -49.62  48.00  47.00  126
  9  ω   -118.00 -73.00   0.50    0.69    --  -49.62-125.00  60.00   90
 10  ω     45.00  70.00   0.50    2.77    --  111.50 -61.00  30.00   50
 11  ω     45.00  70.00   0.50    2.77    --  111.50 -61.00   0.00   50
 12  ω    117.00 156.00   0.50    2.77    --  111.50  30.00  90.00   78
 13  ω    123.00 175.00   0.50    2.77    --  111.50  15.00   0.00  104
 14  ω     60.00  87.00   0.50    2.77    --  111.50 -95.00  60.00   54
 15  ω     45.00  70.00   0.50    2.77    --  111.50 -61.00 -90.00   50
 16  ω     42.00  71.00   0.50    2.77    --  111.50 -77.00-150.00   58
 17  ω     60.00  85.00   0.50    2.77    --  111.50 -77.00   0.00   50
 18  ω     98.00 125.00   0.50    2.77    --  111.50  61.00-120.00   54
 19  ω    151.00 178.00   0.50    2.77    --  111.50  61.00-120.00   54
 20  ω     41.00  66.00   0.50    2.77    --  111.50 -61.00 -30.00   50
 21  ω    119.00 164.00   0.50    2.77    --  111.50  30.00 150.00   90
 22  ω    130.00 177.00   0.50    2.77    --  111.50 125.00 -60.00   94
 23  ω    105.00 136.00   0.50    2.77    --  111.50  30.00 -30.00   62
 24  ω    105.00 131.00   0.50    2.77    --  111.50  15.00  60.00   52
 25  ω    136.00 170.00   0.50    2.77    --  111.50  15.00  60.00   68
 26  ω     43.00  68.00   0.50    2.77    --  111.50 -61.00 120.00   50
 27  ω     80.00 105.00   0.50    2.77    --  111.50 -77.00  30.00   50
 28  ω     55.00  80.00   0.50    2.77    --  111.50-125.00   0.00   50
 29  ω     81.00 111.00   0.50    2.77    --  111.50-125.00 150.00   60
 30  ω    138.00 164.00   0.50    2.77    --  111.50  15.00 -30.00   52
 31  ω    143.00 177.00   0.50    2.77    --  111.50  77.00 -60.00   68
 32  ω    150.00 176.00   0.50    2.77    --  111.50  48.00  47.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0622349000
_diffrn_orient_matrix_UB_12      -0.0046166000
_diffrn_orient_matrix_UB_13      -0.0554552000
_diffrn_orient_matrix_UB_21      0.0306297000
_diffrn_orient_matrix_UB_22      0.0691575000
_diffrn_orient_matrix_UB_23      -0.0154480000
_diffrn_orient_matrix_UB_31      0.0939671000
_diffrn_orient_matrix_UB_32      -0.0256475000
_diffrn_orient_matrix_UB_33      -0.0317369000
_diffrn_oxdiff_digest_frames     
;
01f3be118ff862737a9b17d4c565a76fbf000319b15
;
_diffrn_oxdiff_digest_hkl        
;
01d8c79c2a07a808d96d0eb674ed752f03327a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.915
_reflns_number_gt                13046
_reflns_number_total             13511
_reflns_odcompleteness_completeness 98.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.068(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         13511
_refine_ls_number_restraints     773
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0835
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+31.7748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.1915
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.932(11)
 0.068(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 C7, C8, C11, C4AA, O2, Si18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O8, C0AA, C1Q, C1P, C1O, Si32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, C18, C1A, C19, O1, Si18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1M, C1L, C1J, C1K, O6, Si7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1G, C1H, C1I, C1F, O5, Si7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, C1AA, C1D, C1B, C1C, Si7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7, C3AA, C1N, C10, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2AA, C1E, C17, C5AA, O4, Si7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C18, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(O1)=Sof(C16)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=Sof(H19C)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(O2)=Sof(C4AA)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=
 Sof(H8B)=Sof(H8C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(1)
 Sof(O4)=Sof(C2AA)=Sof(C5AA)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(H1EC)=Sof(O6)=Sof(C1J)=
 Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(H1KC)=Sof(C1L)=Sof(H1LA)=Sof(H1LB)=Sof(H1LC)=
 Sof(C1M)=Sof(H1MA)=Sof(H1MB)=Sof(H1MC)=1-FVAR(2)
 Sof(O3)=Sof(C1AA)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C1C)=Sof(H1CA)=
 Sof(H1CB)=Sof(H1CC)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=Sof(O5)=Sof(C1F)=
 Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(H1GC)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=Sof(H1HC)=
 Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(H1IC)=FVAR(2)
 Sof(O8)=Sof(C0AA)=Sof(C1O)=Sof(H1OA)=Sof(H1OB)=Sof(H1OC)=Sof(C1P)=Sof(H1PA)=
 Sof(H1PB)=Sof(H1PC)=Sof(C1Q)=Sof(H1QA)=Sof(H1QB)=Sof(H1QC)=1-FVAR(3)
 Sof(O7)=Sof(C3AA)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(H10C)=Sof(C1N)=Sof(H1NA)=Sof(H1NB)=Sof(H1NC)=FVAR(3)
5.a Free rotating group:
 O2(C4AA,C7,C8,C11), O1(C16,C18,C19,C1A), O3(C1AA,C1B,C1C,C1D), O4(C2AA,C5AA,
 C17,C1E), O5(C1F,C1G,C1H,C1I), O6(C1J,C1K,C1L,C1M), O7(C3AA,C9,C10,C1N),
 O8(C0AA,C1O,C1P,C1Q)
5.b Aromatic/amide H refined with riding coordinates:
 C62(H62), C60(H60), C51(H51), C52(H52), C50(H50), C61(H61)
5.c Idealised Me refined as rotating group:
 C73(H73A,H73B,H73C), C40(H40A,H40B,H40C), C21(H21A,H21B,H21C), C67(H67A,H67B,
 H67C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C15(H15A,
 H15B,H15C), C43(H43A,H43B,H43C), C66(H66A,H66B,H66C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C45(H45A,H45B,H45C), C24(H24A,H24B,H24C), C57(H57A,H57B,
 H57C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C), C46(H46A,H46B,H46C), C44(H44A,
 H44B,H44C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC),
 C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,H1DC), C5AA(H5AA,H5AB,H5AC), C17(H17A,H17B,
 H17C), C1E(H1EA,H1EB,H1EC), C1G(H1GA,H1GB,H1GC), C1H(H1HA,H1HB,H1HC), C1I(H1IA,
 H1IB,H1IC), C1K(H1KA,H1KB,H1KC), C1L(H1LA,H1LB,H1LC), C1M(H1MA,H1MB,H1MC),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C1N(H1NA,H1NB,H1NC), C1O(H1OA,H1OB,H1OC),
  C1P(H1PA,H1PB,H1PC), C1Q(H1QA,H1QB,H1QC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.34545(8) 0.51238(5) 0.61027(5) 0.0222(2) Uani 1 1 d . U . . .
Si7 Si 0.47746(16) 0.54982(10) 0.52458(9) 0.0268(4) Uani 1 1 d . U . . .
Si18 Si 0.21733(15) 0.62446(9) 0.68054(8) 0.0245(4) Uani 1 1 d . U . . .
Si32 Si 0.23142(15) 0.36957(9) 0.64618(8) 0.0234(4) Uani 1 1 d . U . . .
O33 O 0.2676(4) 0.3128(2) 0.6021(2) 0.0305(11) Uani 1 1 d . U . . .
O16 O 0.4136(4) 0.5853(2) 0.5714(2) 0.0275(10) Uani 1 1 d . U . . .
O19 O 0.2310(4) 0.6839(2) 0.6364(2) 0.0242(9) Uani 1 1 d . U . . .
O31 O 0.2811(4) 0.5618(2) 0.6669(2) 0.0243(10) Uani 1 1 d . U . . .
O47 O 0.3006(4) 0.4293(2) 0.6343(2) 0.0262(10) Uani 1 1 d . U . . .
O41 O 0.1108(4) 0.3794(3) 0.6335(2) 0.0320(11) Uani 1 1 d . U . . .
O22 O 0.0974(4) 0.6059(3) 0.6770(3) 0.0353(12) Uani 1 1 d . U . . .
N54 N 0.5457(4) 0.5017(3) 0.6936(3) 0.0307(14) Uani 1 1 d . U . . .
O52 O 0.4386(5) 0.4759(3) 0.5384(3) 0.0421(14) Uani 1 1 d . U . . .
N66 N 0.1589(5) 0.5284(3) 0.5202(3) 0.0307(13) Uani 1 1 d . U . . .
C58 C 0.0868(6) 0.5346(4) 0.4772(3) 0.0297(14) Uani 1 1 d . U . . .
C20 C 0.3070(5) 0.7334(3) 0.6306(3) 0.0239(13) Uani 1 1 d . U . . .
C69 C 0.4762(5) 0.5031(4) 0.6646(4) 0.0304(15) Uani 1 1 d . U . . .
C59 C 0.0661(6) 0.5952(4) 0.4546(3) 0.0311(15) Uani 1 1 d . U . . .
C48 C 0.6270(5) 0.5037(4) 0.7318(3) 0.0277(13) Uani 1 1 d . U . . .
C73 C 0.6712(6) 0.3905(4) 0.7024(4) 0.0367(18) Uani 1 1 d . U . . .
H73A H 0.603288 0.373580 0.710316 0.055 Uiso 1 1 calc GR . . . .
H73B H 0.722007 0.357874 0.712041 0.055 Uiso 1 1 calc GR . . . .
H73C H 0.676677 0.401374 0.661899 0.055 Uiso 1 1 calc GR . . . .
C53 C 0.6892(5) 0.4499(4) 0.7380(3) 0.0290(14) Uani 1 1 d . U . . .
C63 C 0.0410(6) 0.4783(4) 0.4572(3) 0.0320(15) Uani 1 1 d . U . . .
C62 C -0.0296(6) 0.4850(4) 0.4127(3) 0.0350(16) Uani 1 1 d . U . . .
H62 H -0.063006 0.447972 0.398227 0.042 Uiso 1 1 calc R . . . .
C40 C 0.1721(7) 0.2211(4) 0.6384(4) 0.0432(19) Uani 1 1 d . U . . .
H40A H 0.221666 0.212692 0.668643 0.065 Uiso 1 1 calc GR . . . .
H40B H 0.140708 0.180650 0.626528 0.065 Uiso 1 1 calc GR . . . .
H40C H 0.119746 0.250316 0.652736 0.065 Uiso 1 1 calc GR . . . .
C68 C 0.2226(6) 0.5217(4) 0.5539(3) 0.0283(14) Uani 1 1 d . U . . .
C60 C -0.0034(6) 0.5995(4) 0.4102(3) 0.0357(16) Uani 1 1 d . U . . .
H60 H -0.018450 0.640024 0.393675 0.043 Uiso 1 1 calc R . . . .
C21 C 0.4069(6) 0.7121(4) 0.6565(5) 0.043(2) Uani 1 1 d . U . . .
H21A H 0.397487 0.703432 0.697251 0.065 Uiso 1 1 calc GR . . . .
H21B H 0.457551 0.746062 0.651623 0.065 Uiso 1 1 calc GR . . . .
H21C H 0.430241 0.672968 0.637362 0.065 Uiso 1 1 calc GR . . . .
C67 C 0.0671(8) 0.4139(4) 0.4811(4) 0.043(2) Uani 1 1 d . U . . .
H67A H 0.138069 0.403851 0.472410 0.064 Uiso 1 1 calc GR . . . .
H67B H 0.023117 0.381222 0.463922 0.064 Uiso 1 1 calc GR . . . .
H67C H 0.057266 0.414232 0.522485 0.064 Uiso 1 1 calc GR . . . .
C25 C 0.0176(7) 0.7088(4) 0.7022(4) 0.0380(18) Uani 1 1 d . U . . .
H25A H 0.028504 0.701606 0.743010 0.057 Uiso 1 1 calc GR . . . .
H25B H -0.044496 0.733855 0.696631 0.057 Uiso 1 1 calc GR . . . .
H25C H 0.075397 0.732300 0.686273 0.057 Uiso 1 1 calc GR . . . .
C27 C 0.2682(7) 0.7930(4) 0.6596(4) 0.0386(19) Uani 1 1 d . U . . .
H27A H 0.205338 0.806929 0.641166 0.058 Uiso 1 1 calc GR . . . .
H27B H 0.319113 0.827071 0.656699 0.058 Uiso 1 1 calc GR . . . .
H27C H 0.254962 0.783660 0.699921 0.058 Uiso 1 1 calc GR . . . .
C26 C -0.0140(6) 0.6550(4) 0.6090(4) 0.0387(17) Uani 1 1 d . U . . .
H26A H 0.041395 0.679776 0.591935 0.058 Uiso 1 1 calc GR . . . .
H26B H -0.077839 0.678464 0.604493 0.058 Uiso 1 1 calc GR . . . .
H26C H -0.019211 0.613283 0.589811 0.058 Uiso 1 1 calc GR . . . .
C51 C 0.7822(7) 0.5092(5) 0.8094(4) 0.0442(18) Uani 1 1 d . U . . .
H51 H 0.834405 0.510590 0.837287 0.053 Uiso 1 1 calc R . . . .
C23 C 0.0073(6) 0.6446(4) 0.6721(4) 0.0320(15) Uani 1 1 d . U . . .
C12 C 0.4600(7) 0.4142(4) 0.5116(4) 0.0365(17) Uani 1 1 d . U . . .
C52 C 0.7664(6) 0.4528(4) 0.7771(3) 0.0338(15) Uani 1 1 d . U . . .
H52 H 0.809407 0.416735 0.782526 0.041 Uiso 1 1 calc R . . . .
C50 C 0.7228(7) 0.5614(5) 0.8004(4) 0.0459(19) Uani 1 1 d . U . . .
H50 H 0.736100 0.599385 0.821532 0.055 Uiso 1 1 calc R . . . .
C61 C -0.0512(6) 0.5442(4) 0.3898(4) 0.0372(16) Uani 1 1 d . U . . .
H61 H -0.099231 0.547522 0.359747 0.045 Uiso 1 1 calc R . . . .
C49 C 0.6439(6) 0.5615(4) 0.7620(4) 0.0378(16) Uani 1 1 d . U . . .
C15 C 0.3617(7) 0.3893(4) 0.4895(4) 0.0411(18) Uani 1 1 d . U . . .
H15A H 0.312731 0.386609 0.520869 0.062 Uiso 1 1 calc GR . . . .
H15B H 0.371935 0.346595 0.473066 0.062 Uiso 1 1 calc GR . . . .
H15C H 0.335754 0.418442 0.460114 0.062 Uiso 1 1 calc GR . . . .
C43 C 0.0673(8) 0.4522(4) 0.7114(4) 0.047(2) Uani 1 1 d . U . . .
H43A H 0.120398 0.434135 0.735807 0.071 Uiso 1 1 calc GR . . . .
H43B H 0.010961 0.467280 0.735079 0.071 Uiso 1 1 calc GR . . . .
H43C H 0.094989 0.488214 0.689492 0.071 Uiso 1 1 calc GR . . . .
C34 C 0.2258(9) 0.2520(4) 0.5872(4) 0.0456(19) Uani 1 1 d . U . . .
C66 C 0.1188(8) 0.6556(4) 0.4763(4) 0.046(2) Uani 1 1 d . U . . .
H66A H 0.144220 0.648073 0.514986 0.069 Uiso 1 1 calc GR . . . .
H66B H 0.070531 0.691293 0.476711 0.069 Uiso 1 1 calc GR . . . .
H66C H 0.175695 0.666134 0.451048 0.069 Uiso 1 1 calc GR . . . .
C13 C 0.5029(7) 0.3711(5) 0.5597(4) 0.045(2) Uani 1 1 d . U . . .
H13A H 0.575450 0.379777 0.564433 0.068 Uiso 1 1 calc GR . . . .
H13B H 0.493105 0.325914 0.549553 0.068 Uiso 1 1 calc GR . . . .
H13C H 0.467363 0.380400 0.595430 0.068 Uiso 1 1 calc GR . . . .
C14 C 0.5366(8) 0.4224(5) 0.4635(4) 0.050(2) Uani 1 1 d . U . . .
H14A H 0.507609 0.449819 0.433727 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.553034 0.380261 0.447315 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.598440 0.442256 0.478477 0.076 Uiso 1 1 calc GR . . . .
C42 C 0.0295(7) 0.4011(4) 0.6708(5) 0.046(2) Uani 1 1 d . U . . .
C45 C -0.0116(8) 0.3431(5) 0.7013(6) 0.063(3) Uani 1 1 d . U . . .
H45A H -0.035640 0.311722 0.673281 0.094 Uiso 1 1 calc GR . . . .
H45B H -0.068040 0.356058 0.725954 0.094 Uiso 1 1 calc GR . . . .
H45C H 0.042057 0.323827 0.724590 0.094 Uiso 1 1 calc GR . . . .
C24 C -0.0776(7) 0.6052(5) 0.6998(5) 0.052(3) Uani 1 1 d . U . . .
H24A H -0.090299 0.566597 0.676957 0.077 Uiso 1 1 calc GR . . . .
H24B H -0.139605 0.631066 0.701594 0.077 Uiso 1 1 calc GR . . . .
H24C H -0.057296 0.592737 0.738397 0.077 Uiso 1 1 calc GR . . . .
C57 C 0.5808(8) 0.6199(5) 0.7496(6) 0.060(3) Uani 1 1 d . U . . .
H57A H 0.508811 0.608536 0.751069 0.091 Uiso 1 1 calc GR . . . .
H57B H 0.597497 0.636294 0.711559 0.091 Uiso 1 1 calc GR . . . .
H57C H 0.595117 0.653091 0.778153 0.091 Uiso 1 1 calc GR . . . .
C28 C 0.3192(8) 0.7433(5) 0.5673(4) 0.045(2) Uani 1 1 d . U . . .
H28A H 0.354345 0.706236 0.550736 0.068 Uiso 1 1 calc GR . . . .
H28B H 0.359019 0.782220 0.560343 0.068 Uiso 1 1 calc GR . . . .
H28C H 0.252292 0.747752 0.549604 0.068 Uiso 1 1 calc GR . . . .
C35 C 0.1482(12) 0.2633(5) 0.5388(5) 0.076(4) Uani 1 1 d . U . . .
H35A H 0.092519 0.290033 0.552984 0.114 Uiso 1 1 calc GR . . . .
H35B H 0.121314 0.221985 0.525790 0.114 Uiso 1 1 calc GR . . . .
H35C H 0.181616 0.285135 0.506859 0.114 Uiso 1 1 calc GR . . . .
C46 C 0.3136(11) 0.2111(4) 0.5674(5) 0.065(3) Uani 1 1 d . U . . .
H46A H 0.345947 0.231385 0.534337 0.098 Uiso 1 1 calc GR . . . .
H46B H 0.288706 0.168476 0.556615 0.098 Uiso 1 1 calc GR . . . .
H46C H 0.363118 0.206924 0.598317 0.098 Uiso 1 1 calc GR . . . .
C44 C -0.0499(7) 0.4294(5) 0.6296(6) 0.065(3) Uani 1 1 d . U . . .
H44A H -0.022501 0.468215 0.611750 0.097 Uiso 1 1 calc GR . . . .
H44B H -0.111502 0.440264 0.650928 0.097 Uiso 1 1 calc GR . . . .
H44C H -0.066172 0.397765 0.600112 0.097 Uiso 1 1 calc GR . . . .
O2 O 0.2509(12) 0.6536(6) 0.7439(4) 0.039(3) Uani 0.62(2) 1 d . U P A 2
C4AA C 0.2554(9) 0.6268(5) 0.8004(3) 0.053(4) Uani 0.62(2) 1 d G U P A 2
C7 C 0.1445(10) 0.6192(11) 0.8184(6) 0.093(8) Uani 0.62(2) 1 d G U P A 2
H7A H 0.111760 0.661418 0.819220 0.140 Uiso 0.62(2) 1 calc GR . P A 2
H7B H 0.141476 0.599907 0.856520 0.140 Uiso 0.62(2) 1 calc GR . P A 2
H7C H 0.109302 0.591430 0.791138 0.140 Uiso 0.62(2) 1 calc GR . P A 2
C8 C 0.3090(13) 0.5614(6) 0.7983(6) 0.062(5) Uani 0.62(2) 1 d G U P A 2
H8A H 0.274218 0.533408 0.771023 0.093 Uiso 0.62(2) 1 calc GR . P A 2
H8B H 0.307397 0.541695 0.836265 0.093 Uiso 0.62(2) 1 calc GR . P A 2
H8C H 0.379547 0.567391 0.786365 0.093 Uiso 0.62(2) 1 calc GR . P A 2
C11 C 0.3114(18) 0.6733(7) 0.8403(5) 0.095(9) Uani 0.62(2) 1 d G U P A 2
H11A H 0.384166 0.672173 0.831879 0.143 Uiso 0.62(2) 1 calc GR . P A 2
H11B H 0.300078 0.660549 0.879987 0.143 Uiso 0.62(2) 1 calc GR . P A 2
H11C H 0.285720 0.716972 0.834385 0.143 Uiso 0.62(2) 1 calc GR . P A 2
O1 O 0.2325(18) 0.6522(10) 0.7416(5) 0.037(4) Uani 0.38(2) 1 d . U P A 1
C16 C 0.2329(11) 0.6306(6) 0.7999(5) 0.037(4) Uani 0.38(2) 1 d G U P A 1
C18 C 0.1468(14) 0.5815(9) 0.8032(8) 0.039(5) Uani 0.38(2) 1 d G U P A 1
H18A H 0.081550 0.603548 0.799281 0.058 Uiso 0.38(2) 1 calc GR . P A 1
H18B H 0.149328 0.559449 0.840136 0.058 Uiso 0.38(2) 1 calc GR . P A 1
H18C H 0.154352 0.550037 0.772450 0.058 Uiso 0.38(2) 1 calc GR . P A 1
C19 C 0.3354(12) 0.5991(11) 0.8135(9) 0.046(6) Uani 0.38(2) 1 d G U P A 1
H19A H 0.330837 0.552762 0.806713 0.070 Uiso 0.38(2) 1 calc GR . P A 1
H19B H 0.352640 0.606873 0.853577 0.070 Uiso 0.38(2) 1 calc GR . P A 1
H19C H 0.387989 0.617502 0.788966 0.070 Uiso 0.38(2) 1 calc GR . P A 1
C1A C 0.2126(19) 0.6877(8) 0.8397(8) 0.045(6) Uani 0.38(2) 1 d G U P A 1
H1AA H 0.258984 0.722856 0.830343 0.068 Uiso 0.38(2) 1 calc GR . P A 1
H1AB H 0.223446 0.674403 0.879386 0.068 Uiso 0.38(2) 1 calc GR . P A 1
H1AC H 0.142440 0.702154 0.834957 0.068 Uiso 0.38(2) 1 calc GR . P A 1
O3 O 0.5998(6) 0.5365(5) 0.5482(4) 0.034(2) Uani 0.510(8) 1 d . U P B 2
C1AA C 0.6910(7) 0.5744(5) 0.5462(4) 0.043(4) Uani 0.510(8) 1 d G U P B 2
C1B C 0.7601(9) 0.5449(10) 0.5916(7) 0.068(6) Uani 0.510(8) 1 d G U P B 2
H1BA H 0.733186 0.554719 0.629585 0.103 Uiso 0.510(8) 1 calc GR . P B 2
H1BB H 0.828413 0.562951 0.587928 0.103 Uiso 0.510(8) 1 calc GR . P B 2
H1BC H 0.762927 0.498319 0.586377 0.103 Uiso 0.510(8) 1 calc GR . P B 2
C1C C 0.7390(10) 0.5690(9) 0.4867(5) 0.053(5) Uani 0.510(8) 1 d G U P B 2
H1CA H 0.752663 0.523786 0.478082 0.079 Uiso 0.510(8) 1 calc GR . P B 2
H1CB H 0.802645 0.593221 0.485868 0.079 Uiso 0.510(8) 1 calc GR . P B 2
H1CC H 0.692273 0.586517 0.458161 0.079 Uiso 0.510(8) 1 calc GR . P B 2
C1D C 0.6659(15) 0.6445(5) 0.5606(9) 0.068(6) Uani 0.510(8) 1 d G U P B 2
H1DA H 0.624939 0.663113 0.529850 0.101 Uiso 0.510(8) 1 calc GR . P B 2
H1DB H 0.728979 0.669002 0.564570 0.101 Uiso 0.510(8) 1 calc GR . P B 2
H1DC H 0.627867 0.646266 0.596426 0.101 Uiso 0.510(8) 1 calc GR . P B 2
O4 O 0.5867(6) 0.5659(5) 0.5107(4) 0.028(2) Uani 0.490(8) 1 d . U P B 1
C2AA C 0.6759(7) 0.5840(6) 0.5421(4) 0.039(4) Uani 0.490(8) 1 d G U P B 1
C5AA C 0.7009(11) 0.5254(11) 0.5789(8) 0.077(7) Uani 0.490(8) 1 d G U P B 1
H5AA H 0.645184 0.517473 0.605631 0.115 Uiso 0.490(8) 1 calc GR . P B 1
H5AB H 0.763487 0.533369 0.600202 0.115 Uiso 0.490(8) 1 calc GR . P B 1
H5AC H 0.709909 0.487770 0.554285 0.115 Uiso 0.490(8) 1 calc GR . P B 1
C17 C 0.7625(8) 0.5987(10) 0.5003(6) 0.048(5) Uani 0.490(8) 1 d G U P B 1
H17A H 0.791297 0.558315 0.486132 0.072 Uiso 0.490(8) 1 calc GR . P B 1
H17B H 0.815350 0.623308 0.519895 0.072 Uiso 0.490(8) 1 calc GR . P B 1
H17C H 0.736260 0.623698 0.468134 0.072 Uiso 0.490(8) 1 calc GR . P B 1
C1E C 0.6523(15) 0.6427(10) 0.5796(9) 0.090(9) Uani 0.490(8) 1 d G U P B 1
H1EA H 0.635953 0.679435 0.555184 0.135 Uiso 0.490(8) 1 calc GR . P B 1
H1EB H 0.711512 0.652889 0.603095 0.135 Uiso 0.490(8) 1 calc GR . P B 1
H1EC H 0.594331 0.633036 0.604280 0.135 Uiso 0.490(8) 1 calc GR . P B 1
O5 O 0.5013(6) 0.5748(5) 0.4612(4) 0.031(2) Uani 0.510(8) 1 d . U P B 2
C1F C 0.4375(6) 0.6081(4) 0.4211(4) 0.025(3) Uani 0.510(8) 1 d G U P B 2
C1G C 0.4832(10) 0.5931(8) 0.3626(3) 0.041(4) Uani 0.510(8) 1 d G U P B 2
H1GA H 0.553455 0.608347 0.361349 0.061 Uiso 0.510(8) 1 calc GR . P B 2
H1GB H 0.443619 0.614694 0.332911 0.061 Uiso 0.510(8) 1 calc GR . P B 2
H1GC H 0.481811 0.546641 0.356142 0.061 Uiso 0.510(8) 1 calc GR . P B 2
C1H C 0.3286(5) 0.5824(8) 0.4255(6) 0.046(4) Uani 0.510(8) 1 d G U P B 2
H1HA H 0.328779 0.535863 0.419530 0.068 Uiso 0.510(8) 1 calc GR . P B 2
H1HB H 0.286325 0.602947 0.396415 0.068 Uiso 0.510(8) 1 calc GR . P B 2
H1HC H 0.301300 0.592022 0.463453 0.068 Uiso 0.510(8) 1 calc GR . P B 2
C1I C 0.4409(14) 0.6805(4) 0.4334(7) 0.057(7) Uani 0.510(8) 1 d G U P B 2
H1IA H 0.421759 0.688256 0.473224 0.085 Uiso 0.510(8) 1 calc GR . P B 2
H1IB H 0.393508 0.702801 0.408112 0.085 Uiso 0.510(8) 1 calc GR . P B 2
H1IC H 0.509767 0.696563 0.426823 0.085 Uiso 0.510(8) 1 calc GR . P B 2
O6 O 0.4163(7) 0.5548(4) 0.4618(3) 0.025(2) Uani 0.490(8) 1 d . U P B 1
C1J C 0.4255(6) 0.5943(4) 0.4117(3) 0.026(3) Uani 0.490(8) 1 d G U P B 1
C1K C 0.5210(7) 0.5699(7) 0.3816(5) 0.034(3) Uani 0.490(8) 1 d G U P B 1
H1KA H 0.578774 0.572598 0.407774 0.051 Uiso 0.490(8) 1 calc GR . P B 1
H1KB H 0.534343 0.596424 0.347890 0.051 Uiso 0.490(8) 1 calc GR . P B 1
H1KC H 0.511001 0.525240 0.369906 0.051 Uiso 0.490(8) 1 calc GR . P B 1
C1L C 0.3316(8) 0.5853(7) 0.3738(4) 0.032(3) Uani 0.490(8) 1 d G U P B 1
H1LA H 0.327201 0.540368 0.361574 0.048 Uiso 0.490(8) 1 calc GR . P B 1
H1LB H 0.337003 0.613054 0.340219 0.048 Uiso 0.490(8) 1 calc GR . P B 1
H1LC H 0.270566 0.596602 0.395431 0.048 Uiso 0.490(8) 1 calc GR . P B 1
C1M C 0.4375(12) 0.6648(4) 0.4295(6) 0.029(4) Uani 0.490(8) 1 d G U P B 1
H1MA H 0.376190 0.679093 0.449364 0.044 Uiso 0.490(8) 1 calc GR . P B 1
H1MB H 0.448042 0.691363 0.395455 0.044 Uiso 0.490(8) 1 calc GR . P B 1
H1MC H 0.496074 0.669099 0.454931 0.044 Uiso 0.490(8) 1 calc GR . P B 1
O7 O 0.2446(10) 0.3415(7) 0.7116(7) 0.025(3) Uani 0.60(4) 1 d . U P C 2
C3AA C 0.3337(9) 0.3283(5) 0.7450(4) 0.024(3) Uani 0.60(4) 1 d G U P C 2
C9 C 0.2978(14) 0.2821(7) 0.7915(7) 0.032(4) Uani 0.60(4) 1 d G U P C 2
H9A H 0.244009 0.302539 0.813926 0.049 Uiso 0.60(4) 1 calc GR . P C 2
H9B H 0.354766 0.271329 0.816554 0.049 Uiso 0.60(4) 1 calc GR . P C 2
H9C H 0.271496 0.242852 0.773847 0.049 Uiso 0.60(4) 1 calc GR . P C 2
C10 C 0.4146(9) 0.2966(8) 0.7071(6) 0.030(3) Uani 0.60(4) 1 d G U P C 2
H10A H 0.386191 0.258132 0.689216 0.045 Uiso 0.60(4) 1 calc GR . P C 2
H10B H 0.473196 0.284659 0.730535 0.045 Uiso 0.60(4) 1 calc GR . P C 2
H10C H 0.436038 0.326903 0.677500 0.045 Uiso 0.60(4) 1 calc GR . P C 2
C1N C 0.3736(16) 0.3910(7) 0.7711(5) 0.039(5) Uani 0.60(4) 1 d G U P C 2
H1NA H 0.392313 0.420811 0.740501 0.058 Uiso 0.60(4) 1 calc GR . P C 2
H1NB H 0.433348 0.381840 0.794601 0.058 Uiso 0.60(4) 1 calc GR . P C 2
H1NC H 0.320744 0.410429 0.794841 0.058 Uiso 0.60(4) 1 calc GR . P C 2
O8 O 0.2280(15) 0.3447(12) 0.7123(11) 0.028(4) Uani 0.40(4) 1 d . U P C 1
C0AA C 0.3090(13) 0.3455(9) 0.7534(7) 0.027(5) Uani 0.40(4) 1 d G U P C 1
C1O C 0.276(2) 0.2984(11) 0.7998(11) 0.035(6) Uani 0.40(4) 1 d G U P C 1
H1OA H 0.204717 0.306444 0.809747 0.052 Uiso 0.40(4) 1 calc GR . P C 1
H1OB H 0.318279 0.304211 0.833687 0.052 Uiso 0.40(4) 1 calc GR . P C 1
H1OC H 0.282978 0.254357 0.785711 0.052 Uiso 0.40(4) 1 calc GR . P C 1
C1P C 0.4077(13) 0.3231(14) 0.7249(11) 0.037(6) Uani 0.40(4) 1 d G U P C 1
H1PA H 0.402570 0.277372 0.715555 0.056 Uiso 0.40(4) 1 calc GR . P C 1
H1PB H 0.464686 0.329909 0.751022 0.056 Uiso 0.40(4) 1 calc GR . P C 1
H1PC H 0.418953 0.347749 0.689818 0.056 Uiso 0.40(4) 1 calc GR . P C 1
C1Q C 0.321(2) 0.4136(10) 0.7777(9) 0.037(6) Uani 0.40(4) 1 d G U P C 1
H1QA H 0.345103 0.442471 0.747703 0.055 Uiso 0.40(4) 1 calc GR . P C 1
H1QB H 0.369475 0.412968 0.809216 0.055 Uiso 0.40(4) 1 calc GR . P C 1
H1QC H 0.254904 0.428779 0.791702 0.055 Uiso 0.40(4) 1 calc GR . P C 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 Si7 2.771(2) . ?
Cr1 O16 1.987(5) . ?
Cr1 O31 1.882(5) . ?
Cr1 O47 1.915(5) . ?
Cr1 O52 2.220(5) . ?
Cr1 C69 2.154(8) . ?
Cr1 C68 2.101(7) . ?
Si7 O16 1.569(5) . ?
Si7 O52 1.654(6) . ?
Si7 O3 1.729(9) . ?
Si7 O4 1.514(9) . ?
Si7 O5 1.606(9) . ?
Si7 O6 1.682(8) . ?
Si18 O19 1.623(5) . ?
Si18 O31 1.586(5) . ?
Si18 O22 1.631(6) . ?
Si18 O2 1.665(11) . ?
Si18 O1 1.557(17) . ?
Si32 O33 1.641(5) . ?
Si32 O47 1.568(5) . ?
Si32 O41 1.631(5) . ?
Si32 O7 1.650(17) . ?
Si32 O8 1.64(3) . ?
O33 C34 1.426(10) . ?
O19 C20 1.446(8) . ?
O41 C42 1.455(11) . ?
O22 C23 1.441(9) . ?
N54 C69 1.141(10) . ?
N54 C48 1.398(9) . ?
O52 C12 1.459(9) . ?
N66 C58 1.393(10) . ?
N66 C68 1.160(10) . ?
C58 C59 1.396(11) . ?
C58 C63 1.400(11) . ?
C20 C21 1.517(11) . ?
C20 C27 1.504(10) . ?
C20 C28 1.508(11) . ?
C59 C60 1.390(12) . ?
C59 C66 1.525(12) . ?
C48 C53 1.396(11) . ?
C48 C49 1.415(11) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C53 1.513(11) . ?
C53 C52 1.371(11) . ?
C63 C62 1.405(10) . ?
C63 C67 1.496(12) . ?
C62 H62 0.9500 . ?
C62 C61 1.375(12) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C34 1.536(14) . ?
C60 H60 0.9500 . ?
C60 C61 1.398(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C23 1.517(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C23 1.521(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.413(12) . ?
C51 C50 1.357(14) . ?
C23 C24 1.534(11) . ?
C12 C15 1.489(13) . ?
C12 C13 1.548(12) . ?
C12 C14 1.524(12) . ?
C52 H52 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.377(13) . ?
C61 H61 0.9500 . ?
C49 C57 1.502(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C42 1.512(14) . ?
C34 C35 1.547(14) . ?
C34 C46 1.511(16) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C42 C45 1.505(12) . ?
C42 C44 1.542(14) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O2 C4AA 1.4388 . ?
C4AA C7 1.5307 . ?
C4AA C8 1.5362 . ?
C4AA C11 1.5362 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
O1 C16 1.4384 . ?
C16 C18 1.5309 . ?
C16 C19 1.5361 . ?
C16 C1A 1.5364 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
O3 C1AA 1.4391 . ?
C1AA C1B 1.5300 . ?
C1AA C1C 1.5361 . ?
C1AA C1D 1.5360 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
O4 C2AA 1.4384 . ?
C2AA C5AA 1.5306 . ?
C2AA C17 1.5369 . ?
C2AA C1E 1.5366 . ?
C5AA H5AA 0.9800 . ?
C5AA H5AB 0.9800 . ?
C5AA H5AC 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
O5 C1F 1.4392 . ?
C1F C1G 1.5309 . ?
C1F C1H 1.5364 . ?
C1F C1I 1.5359 . ?
C1G H1GA 0.9800 . ?
C1G H1GB 0.9800 . ?
C1G H1GC 0.9800 . ?
C1H H1HA 0.9800 . ?
C1H H1HB 0.9800 . ?
C1H H1HC 0.9800 . ?
C1I H1IA 0.9800 . ?
C1I H1IB 0.9800 . ?
C1I H1IC 0.9800 . ?
O6 C1J 1.4391 . ?
C1J C1K 1.5303 . ?
C1J C1L 1.5358 . ?
C1J C1M 1.5366 . ?
C1K H1KA 0.9800 . ?
C1K H1KB 0.9800 . ?
C1K H1KC 0.9800 . ?
C1L H1LA 0.9800 . ?
C1L H1LB 0.9800 . ?
C1L H1LC 0.9800 . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
O7 C3AA 1.4391 . ?
C3AA C9 1.5300 . ?
C3AA C10 1.5366 . ?
C3AA C1N 1.5364 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C1N H1NA 0.9800 . ?
C1N H1NB 0.9800 . ?
C1N H1NC 0.9800 . ?
O8 C0AA 1.4380 . ?
C0AA C1O 1.5300 . ?
C0AA C1P 1.5371 . ?
C0AA C1Q 1.5364 . ?
C1O H1OA 0.9800 . ?
C1O H1OB 0.9800 . ?
C1O H1OC 0.9800 . ?
C1P H1PA 0.9800 . ?
C1P H1PB 0.9800 . ?
C1P H1PC 0.9800 . ?
C1Q H1QA 0.9800 . ?
C1Q H1QB 0.9800 . ?
C1Q H1QC 0.9800 . ?

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
O16 Cr1 Si7 33.67(15) . . ?
O16 Cr1 O52 70.3(2) . . ?
O16 Cr1 C69 88.7(3) . . ?
O16 Cr1 C68 89.4(3) . . ?
O31 Cr1 Si7 129.87(16) . . ?
O31 Cr1 O16 96.3(2) . . ?
O31 Cr1 O47 98.5(2) . . ?
O31 Cr1 O52 166.5(2) . . ?
O31 Cr1 C69 89.6(3) . . ?
O31 Cr1 C68 92.6(3) . . ?
O47 Cr1 Si7 131.46(17) . . ?
O47 Cr1 O16 165.1(2) . . ?
O47 Cr1 O52 94.9(2) . . ?
O47 Cr1 C69 89.5(3) . . ?
O47 Cr1 C68 91.8(3) . . ?
O52 Cr1 Si7 36.66(15) . . ?
C69 Cr1 Si7 87.2(2) . . ?
C69 Cr1 O52 88.6(3) . . ?
C68 Cr1 Si7 90.1(2) . . ?
C68 Cr1 O52 88.9(3) . . ?
C68 Cr1 C69 177.3(3) . . ?
O16 Si7 Cr1 44.59(19) . . ?
O16 Si7 O52 97.8(3) . . ?
O16 Si7 O3 110.7(4) . . ?
O16 Si7 O5 126.9(4) . . ?
O16 Si7 O6 109.0(4) . . ?
O52 Si7 Cr1 53.24(19) . . ?
O52 Si7 O3 94.4(4) . . ?
O52 Si7 O6 94.6(4) . . ?
O3 Si7 Cr1 108.0(3) . . ?
O4 Si7 Cr1 144.7(4) . . ?
O4 Si7 O16 123.8(5) . . ?
O4 Si7 O52 122.9(5) . . ?
O4 Si7 O6 104.7(5) . . ?
O5 Si7 Cr1 152.3(3) . . ?
O5 Si7 O52 122.9(5) . . ?
O5 Si7 O3 99.5(4) . . ?
O6 Si7 Cr1 110.5(3) . . ?
O19 Si18 O22 104.9(3) . . ?
O19 Si18 O2 105.1(5) . . ?
O31 Si18 O19 116.1(3) . . ?
O31 Si18 O22 108.0(3) . . ?
O31 Si18 O2 109.9(5) . . ?
O22 Si18 O2 112.9(6) . . ?
O1 Si18 O19 106.8(7) . . ?
O1 Si18 O31 115.1(9) . . ?
O1 Si18 O22 105.0(9) . . ?
O33 Si32 O7 107.4(5) . . ?
O47 Si32 O33 106.9(3) . . ?
O47 Si32 O41 115.8(3) . . ?
O47 Si32 O7 112.7(5) . . ?
O47 Si32 O8 115.9(7) . . ?
O41 Si32 O33 105.0(3) . . ?
O41 Si32 O7 108.5(5) . . ?
O41 Si32 O8 100.7(7) . . ?
O8 Si32 O33 112.1(8) . . ?
C34 O33 Si32 133.1(6) . . ?
Si7 O16 Cr1 101.7(3) . . ?
C20 O19 Si18 132.9(5) . . ?
Si18 O31 Cr1 146.3(3) . . ?
Si32 O47 Cr1 161.8(3) . . ?
C42 O41 Si32 130.4(6) . . ?
C23 O22 Si18 132.1(5) . . ?
C69 N54 C48 175.5(8) . . ?
Si7 O52 Cr1 90.1(2) . . ?
C12 O52 Cr1 137.3(5) . . ?
C12 O52 Si7 132.6(5) . . ?
C68 N66 C58 176.2(8) . . ?
N66 C58 C59 119.5(7) . . ?
N66 C58 C63 117.4(7) . . ?
C59 C58 C63 123.1(7) . . ?
O19 C20 C21 110.8(6) . . ?
O19 C20 C27 108.1(6) . . ?
O19 C20 C28 105.3(6) . . ?
C27 C20 C21 110.9(7) . . ?
C27 C20 C28 111.7(7) . . ?
C28 C20 C21 109.9(7) . . ?
N54 C69 Cr1 176.2(7) . . ?
C58 C59 C66 122.0(8) . . ?
C60 C59 C58 118.2(8) . . ?
C60 C59 C66 119.8(8) . . ?
N54 C48 C49 117.7(7) . . ?
C53 C48 N54 119.7(7) . . ?
C53 C48 C49 122.6(7) . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C53 C73 H73A 109.5 . . ?
C53 C73 H73B 109.5 . . ?
C53 C73 H73C 109.5 . . ?
C48 C53 C73 120.5(7) . . ?
C52 C53 C48 118.2(8) . . ?
C52 C53 C73 121.4(7) . . ?
C58 C63 C62 116.9(8) . . ?
C58 C63 C67 121.8(7) . . ?
C62 C63 C67 121.2(8) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 C63 121.0(8) . . ?
C61 C62 H62 119.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
N66 C68 Cr1 175.7(7) . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0(8) . . ?
C61 C60 H60 120.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.9(8) . . ?
O22 C23 C25 112.5(7) . . ?
O22 C23 C26 108.1(6) . . ?
O22 C23 C24 105.5(6) . . ?
C25 C23 C26 110.1(7) . . ?
C25 C23 C24 109.9(7) . . ?
C26 C23 C24 110.7(8) . . ?
O52 C12 C15 106.7(7) . . ?
O52 C12 C13 105.6(7) . . ?
O52 C12 C14 110.4(7) . . ?
C15 C12 C13 111.7(8) . . ?
C15 C12 C14 111.0(8) . . ?
C14 C12 C13 111.2(8) . . ?
C53 C52 C51 120.2(8) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C51 C50 H50 118.7 . . ?
C51 C50 C49 122.7(9) . . ?
C49 C50 H50 118.7 . . ?
C62 C61 C60 120.9(8) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C48 C49 C57 120.5(8) . . ?
C50 C49 C48 116.4(8) . . ?
C50 C49 C57 123.1(8) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
O33 C34 C40 111.0(7) . . ?
O33 C34 C35 107.5(7) . . ?
O33 C34 C46 106.3(9) . . ?
C40 C34 C35 109.4(9) . . ?
C46 C34 C40 111.0(8) . . ?
C46 C34 C35 111.6(10) . . ?
C59 C66 H66A 109.5 . . ?
C59 C66 H66B 109.5 . . ?
C59 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O41 C42 C43 110.7(7) . . ?
O41 C42 C45 107.6(7) . . ?
O41 C42 C44 104.1(9) . . ?
C43 C42 C44 110.4(8) . . ?
C45 C42 C43 112.6(9) . . ?
C45 C42 C44 111.1(9) . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C49 C57 H57A 109.5 . . ?
C49 C57 H57B 109.5 . . ?
C49 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C46 H46A 109.5 . . ?
C34 C46 H46B 109.5 . . ?
C34 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C4AA O2 Si18 133.7(8) . . ?
O2 C4AA C7 104.8 . . ?
O2 C4AA C8 109.5 . . ?
O2 C4AA C11 109.6 . . ?
C7 C4AA C8 110.9 . . ?
C7 C4AA C11 110.9 . . ?
C8 C4AA C11 110.9 . . ?
C4AA C7 H7A 109.5 . . ?
C4AA C7 H7B 109.5 . . ?
C4AA C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4AA C8 H8A 109.5 . . ?
C4AA C8 H8B 109.5 . . ?
C4AA C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4AA C11 H11A 109.5 . . ?
C4AA C11 H11B 109.5 . . ?
C4AA C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 O1 Si18 139.3(12) . . ?
O1 C16 C18 104.8 . . ?
O1 C16 C19 109.6 . . ?
O1 C16 C1A 109.6 . . ?
C18 C16 C19 110.9 . . ?
C18 C16 C1A 110.9 . . ?
C19 C16 C1A 110.9 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C1A H1AA 109.5 . . ?
C16 C1A H1AB 109.5 . . ?
C16 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1AA O3 Si7 132.9(7) . . ?
O3 C1AA C1B 104.8 . . ?
O3 C1AA C1C 109.5 . . ?
O3 C1AA C1D 109.6 . . ?
C1B C1AA C1C 110.9 . . ?
C1B C1AA C1D 110.9 . . ?
C1D C1AA C1C 111.0 . . ?
C1AA C1B H1BA 109.5 . . ?
C1AA C1B H1BB 109.5 . . ?
C1AA C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C1AA C1C H1CA 109.5 . . ?
C1AA C1C H1CB 109.5 . . ?
C1AA C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C1AA C1D H1DA 109.5 . . ?
C1AA C1D H1DB 109.5 . . ?
C1AA C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C2AA O4 Si7 136.6(7) . . ?
O4 C2AA C5AA 104.8 . . ?
O4 C2AA C17 109.5 . . ?
O4 C2AA C1E 109.6 . . ?
C5AA C2AA C17 111.0 . . ?
C5AA C2AA C1E 110.9 . . ?
C1E C2AA C17 110.9 . . ?
C2AA C5AA H5AA 109.5 . . ?
C2AA C5AA H5AB 109.5 . . ?
C2AA C5AA H5AC 109.5 . . ?
H5AA C5AA H5AB 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?
C2AA C17 H17A 109.5 . . ?
C2AA C17 H17B 109.5 . . ?
C2AA C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2AA C1E H1EA 109.5 . . ?
C2AA C1E H1EB 109.5 . . ?
C2AA C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C1F O5 Si7 130.2(6) . . ?
O5 C1F C1G 104.8 . . ?
O5 C1F C1H 109.5 . . ?
O5 C1F C1I 109.5 . . ?
C1G C1F C1H 110.9 . . ?
C1G C1F C1I 110.9 . . ?
C1I C1F C1H 110.9 . . ?
C1F C1G H1GA 109.5 . . ?
C1F C1G H1GB 109.5 . . ?
C1F C1G H1GC 109.5 . . ?
H1GA C1G H1GB 109.5 . . ?
H1GA C1G H1GC 109.5 . . ?
H1GB C1G H1GC 109.5 . . ?
C1F C1H H1HA 109.5 . . ?
C1F C1H H1HB 109.5 . . ?
C1F C1H H1HC 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
C1F C1I H1IA 109.5 . . ?
C1F C1I H1IB 109.5 . . ?
C1F C1I H1IC 109.5 . . ?
H1IA C1I H1IB 109.5 . . ?
H1IA C1I H1IC 109.5 . . ?
H1IB C1I H1IC 109.5 . . ?
C1J O6 Si7 135.2(5) . . ?
O6 C1J C1K 104.8 . . ?
O6 C1J C1L 109.5 . . ?
O6 C1J C1M 109.5 . . ?
C1K C1J C1L 110.9 . . ?
C1K C1J C1M 110.9 . . ?
C1L C1J C1M 111.0 . . ?
C1J C1K H1KA 109.5 . . ?
C1J C1K H1KB 109.5 . . ?
C1J C1K H1KC 109.5 . . ?
H1KA C1K H1KB 109.5 . . ?
H1KA C1K H1KC 109.5 . . ?
H1KB C1K H1KC 109.5 . . ?
C1J C1L H1LA 109.5 . . ?
C1J C1L H1LB 109.5 . . ?
C1J C1L H1LC 109.5 . . ?
H1LA C1L H1LB 109.5 . . ?
H1LA C1L H1LC 109.5 . . ?
H1LB C1L H1LC 109.5 . . ?
C1J C1M H1MA 109.5 . . ?
C1J C1M H1MB 109.5 . . ?
C1J C1M H1MC 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C3AA O7 Si32 131.3(9) . . ?
O7 C3AA C9 104.8 . . ?
O7 C3AA C10 109.5 . . ?
O7 C3AA C1N 109.5 . . ?
C9 C3AA C10 110.9 . . ?
C9 C3AA C1N 110.9 . . ?
C1N C3AA C10 110.9 . . ?
C3AA C9 H9A 109.5 . . ?
C3AA C9 H9B 109.5 . . ?
C3AA C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3AA C10 H10A 109.5 . . ?
C3AA C10 H10B 109.5 . . ?
C3AA C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3AA C1N H1NA 109.5 . . ?
C3AA C1N H1NB 109.5 . . ?
C3AA C1N H1NC 109.5 . . ?
H1NA C1N H1NB 109.5 . . ?
H1NA C1N H1NC 109.5 . . ?
H1NB C1N H1NC 109.5 . . ?
C0AA O8 Si32 127.6(14) . . ?
O8 C0AA C1O 104.8 . . ?
O8 C0AA C1P 109.5 . . ?
O8 C0AA C1Q 109.5 . . ?
C1O C0AA C1P 110.9 . . ?
C1O C0AA C1Q 110.9 . . ?
C1Q C0AA C1P 110.9 . . ?
C0AA C1O H1OA 109.5 . . ?
C0AA C1O H1OB 109.5 . . ?
C0AA C1O H1OC 109.5 . . ?
H1OA C1O H1OB 109.5 . . ?
H1OA C1O H1OC 109.5 . . ?
H1OB C1O H1OC 109.5 . . ?
C0AA C1P H1PA 109.5 . . ?
C0AA C1P H1PB 109.5 . . ?
C0AA C1P H1PC 109.5 . . ?
H1PA C1P H1PB 109.5 . . ?
H1PA C1P H1PC 109.5 . . ?
H1PB C1P H1PC 109.5 . . ?
C0AA C1Q H1QA 109.5 . . ?
C0AA C1Q H1QB 109.5 . . ?
C0AA C1Q H1QC 109.5 . . ?
H1QA C1Q H1QB 109.5 . . ?
H1QA C1Q H1QC 109.5 . . ?
H1QB C1Q H1QC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 Si7 O52 C12 179.6(9) . . . . ?
Cr1 Si7 O3 C1AA -135.0(8) . . . . ?
Cr1 Si7 O4 C2AA -18.9(16) . . . . ?
Cr1 Si7 O5 C1F 21.5(15) . . . . ?
Cr1 Si7 O6 C1J 147.5(6) . . . . ?
Cr1 O52 C12 C15 61.4(10) . . . . ?
Cr1 O52 C12 C13 -57.6(11) . . . . ?
Cr1 O52 C12 C14 -177.8(7) . . . . ?
Si7 Cr1 O31 Si18 47.9(6) . . . . ?
Si7 O52 C12 C15 -118.0(8) . . . . ?
Si7 O52 C12 C13 123.0(8) . . . . ?
Si7 O52 C12 C14 2.8(12) . . . . ?
Si7 O3 C1AA C1B 161.1(10) . . . . ?
Si7 O3 C1AA C1C -79.9(10) . . . . ?
Si7 O3 C1AA C1D 42.1(10) . . . . ?
Si7 O4 C2AA C5AA 65.2(12) . . . . ?
Si7 O4 C2AA C17 -175.7(12) . . . . ?
Si7 O4 C2AA C1E -53.8(12) . . . . ?
Si7 O5 C1F C1G -156.2(9) . . . . ?
Si7 O5 C1F C1H -37.1(9) . . . . ?
Si7 O5 C1F C1I 84.8(9) . . . . ?
Si7 O6 C1J C1K 73.5(8) . . . . ?
Si7 O6 C1J C1L -167.4(8) . . . . ?
Si7 O6 C1J C1M -45.5(8) . . . . ?
Si18 O19 C20 C21 24.2(9) . . . . ?
Si18 O19 C20 C27 -97.6(7) . . . . ?
Si18 O19 C20 C28 143.0(6) . . . . ?
Si18 O22 C23 C25 -32.9(10) . . . . ?
Si18 O22 C23 C26 88.9(9) . . . . ?
Si18 O22 C23 C24 -152.7(7) . . . . ?
Si18 O2 C4AA C7 -71.5(11) . . . . ?
Si18 O2 C4AA C8 47.5(11) . . . . ?
Si18 O2 C4AA C11 169.4(11) . . . . ?
Si18 O1 C16 C18 -39(2) . . . . ?
Si18 O1 C16 C19 80(2) . . . . ?
Si18 O1 C16 C1A -158(2) . . . . ?
Si32 O33 C34 C40 -33.4(11) . . . . ?
Si32 O33 C34 C35 86.2(11) . . . . ?
Si32 O33 C34 C46 -154.2(7) . . . . ?
Si32 O41 C42 C43 36.0(10) . . . . ?
Si32 O41 C42 C45 -87.5(10) . . . . ?
Si32 O41 C42 C44 154.5(6) . . . . ?
Si32 O7 C3AA C9 -160.4(11) . . . . ?
Si32 O7 C3AA C10 -41.4(11) . . . . ?
Si32 O7 C3AA C1N 80.5(11) . . . . ?
Si32 O8 C0AA C1O -162.4(16) . . . . ?
Si32 O8 C0AA C1P -43.3(16) . . . . ?
Si32 O8 C0AA C1Q 78.6(16) . . . . ?
O33 Si32 O47 Cr1 109.6(11) . . . . ?
O33 Si32 O41 C42 151.7(6) . . . . ?
O33 Si32 O7 C3AA 71.4(11) . . . . ?
O33 Si32 O8 C0AA 88.8(14) . . . . ?
O16 Cr1 O31 Si18 45.2(6) . . . . ?
O16 Si7 O52 Cr1 -2.3(3) . . . . ?
O16 Si7 O52 C12 177.3(8) . . . . ?
O16 Si7 O3 C1AA -87.7(9) . . . . ?
O16 Si7 O4 C2AA 38.6(13) . . . . ?
O16 Si7 O5 C1F -39.4(11) . . . . ?
O16 Si7 O6 C1J 100.0(7) . . . . ?
O19 Si18 O31 Cr1 -25.7(7) . . . . ?
O19 Si18 O22 C23 -38.7(8) . . . . ?
O19 Si18 O2 C4AA 179.4(10) . . . . ?
O19 Si18 O1 C16 -179.3(17) . . . . ?
O31 Si18 O19 C20 -81.4(6) . . . . ?
O31 Si18 O22 C23 -163.1(7) . . . . ?
O31 Si18 O2 C4AA -55.0(12) . . . . ?
O31 Si18 O1 C16 -49(2) . . . . ?
O47 Cr1 O31 Si18 -136.6(6) . . . . ?
O47 Si32 O33 C34 -169.9(7) . . . . ?
O47 Si32 O41 C42 -90.6(7) . . . . ?
O47 Si32 O7 C3AA -46.0(11) . . . . ?
O47 Si32 O8 C0AA -34.2(16) . . . . ?
O41 Si32 O33 C34 -46.3(8) . . . . ?
O41 Si32 O47 Cr1 -7.0(12) . . . . ?
O41 Si32 O7 C3AA -175.6(9) . . . . ?
O41 Si32 O8 C0AA -160.0(13) . . . . ?
O22 Si18 O19 C20 159.6(6) . . . . ?
O22 Si18 O31 Cr1 91.7(6) . . . . ?
O22 Si18 O2 C4AA 65.6(12) . . . . ?
O22 Si18 O1 C16 70(2) . . . . ?
N54 C48 C53 C73 2.0(11) . . . . ?
N54 C48 C53 C52 -178.1(7) . . . . ?
N54 C48 C49 C50 178.3(7) . . . . ?
N54 C48 C49 C57 -4.6(12) . . . . ?
O52 Cr1 O31 Si18 51.6(13) . . . . ?
O52 Si7 O16 Cr1 2.7(4) . . . . ?
O52 Si7 O3 C1AA 172.3(9) . . . . ?
O52 Si7 O4 C2AA -90.2(12) . . . . ?
O52 Si7 O5 C1F 94.0(9) . . . . ?
O52 Si7 O6 C1J -160.2(7) . . . . ?
N66 C58 C59 C60 177.6(7) . . . . ?
N66 C58 C59 C66 -1.1(12) . . . . ?
N66 C58 C63 C62 -178.3(7) . . . . ?
N66 C58 C63 C67 0.6(12) . . . . ?
C58 C59 C60 C61 0.7(12) . . . . ?
C58 C63 C62 C61 0.8(12) . . . . ?
C69 Cr1 O31 Si18 133.9(6) . . . . ?
C59 C58 C63 C62 -0.9(12) . . . . ?
C59 C58 C63 C67 178.1(8) . . . . ?
C59 C60 C61 C62 -0.7(12) . . . . ?
C48 C53 C52 C51 -0.7(11) . . . . ?
C73 C53 C52 C51 179.3(8) . . . . ?
C53 C48 C49 C50 -3.0(11) . . . . ?
C53 C48 C49 C57 174.2(8) . . . . ?
C63 C58 C59 C60 0.1(12) . . . . ?
C63 C58 C59 C66 -178.5(8) . . . . ?
C63 C62 C61 C60 0.0(13) . . . . ?
C68 Cr1 O31 Si18 -44.4(6) . . . . ?
C67 C63 C62 C61 -178.1(8) . . . . ?
C51 C50 C49 C48 0.2(13) . . . . ?
C51 C50 C49 C57 -176.9(9) . . . . ?
C52 C51 C50 C49 2.2(14) . . . . ?
C50 C51 C52 C53 -2.0(13) . . . . ?
C49 C48 C53 C73 -176.7(7) . . . . ?
C49 C48 C53 C52 3.2(11) . . . . ?
C66 C59 C60 C61 179.4(8) . . . . ?
O2 Si18 O19 C20 40.3(8) . . . . ?
O2 Si18 O31 Cr1 -144.7(7) . . . . ?
O2 Si18 O22 C23 75.2(9) . . . . ?
O1 Si18 O19 C20 48.5(11) . . . . ?
O1 Si18 O31 Cr1 -151.4(9) . . . . ?
O1 Si18 O22 C23 73.7(10) . . . . ?
O3 Si7 O16 Cr1 -95.1(4) . . . . ?
O3 Si7 O52 Cr1 109.2(4) . . . . ?
O3 Si7 O52 C12 -71.2(9) . . . . ?
O3 Si7 O5 C1F -164.4(8) . . . . ?
O4 Si7 O16 Cr1 -136.0(5) . . . . ?
O4 Si7 O52 Cr1 136.9(4) . . . . ?
O4 Si7 O52 C12 -43.5(10) . . . . ?
O4 Si7 O6 C1J -34.4(9) . . . . ?
O5 Si7 O16 Cr1 144.6(5) . . . . ?
O5 Si7 O52 Cr1 -146.4(4) . . . . ?
O5 Si7 O52 C12 33.2(10) . . . . ?
O5 Si7 O3 C1AA 47.9(10) . . . . ?
O6 Si7 O16 Cr1 100.3(4) . . . . ?
O6 Si7 O52 Cr1 -112.3(4) . . . . ?
O6 Si7 O52 C12 67.3(9) . . . . ?
O6 Si7 O4 C2AA 164.2(11) . . . . ?
O7 Si32 O33 C34 69.0(9) . . . . ?
O7 Si32 O47 Cr1 -132.7(12) . . . . ?
O7 Si32 O41 C42 37.2(8) . . . . ?
O8 Si32 O33 C34 62.1(10) . . . . ?
O8 Si32 O47 Cr1 -124.6(14) . . . . ?
O8 Si32 O41 C42 35.2(10) . . . . ?

_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.598
_oxdiff_exptl_absorpt_empirical_full_min 0.525
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.932(11)
2 0.068(11)

_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
