#------------------------------------------------------------------------------
#$Date: 2024-07-05 15:58:37 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292756 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/16/1571676.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1571676
loop_
_publ_author_name
'Kakiuchi, Yuya'
'Shapovalova, Svetlana'
'Protsenko, Bogdan'
'Guda, Sergey'
'Safonova, Olga V.'
'Guda, Alexander'
'Copéret, Christophe'
_publ_section_title
;
 Influence of strong π-acceptor ligands on Cr-K-edge X-ray
 absorption spectral signatures and consequences for the interpretation of
 surface sites in the Phillips catalyst.
;
_journal_issue                   13
_journal_name_full               'Catalysis science & technology'
_journal_page_first              3682
_journal_page_last               3690
_journal_paper_doi               10.1039/d3cy01692g
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C60 H90 Cr N4 O8 Si2'
_chemical_formula_sum            'C60 H90 Cr N4 O8 Si2'
_chemical_formula_weight         1103.53
_chemical_name_systematic        Cr(OSi(tBu)3)2(XyNC)4
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-08-02 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                109.944(2)
_cell_angle_beta                 101.7450(10)
_cell_angle_gamma                105.8320(10)
_cell_formula_units_Z            1
_cell_length_a                   11.3465(2)
_cell_length_b                   12.5357(2)
_cell_length_c                   13.0549(2)
_cell_measurement_reflns_used    15182
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.5210
_cell_measurement_theta_min      3.8010
_cell_volume                     1586.41(6)
_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)'
_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_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_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_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.155
_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
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.053
_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_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0322
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6592
_reflns_number_total             6771
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cy01692g4.cif
_cod_data_source_block           yyk_crii_20230721_auto
_cod_depositor_comments
'Adding full bibliography for 1571676--1571678.cif.'
_cod_original_cell_volume        1586.41(5)
_cod_database_code               1571676
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CrNCHOSi
_chemical_oxdiff_usercomment     'recry pentane'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.895
_shelx_estimated_absorpt_t_min   0.661
_diffrn_oxdiff_digest_frames
;
01f83ef9ae2eb155e55d108397d7d6912f000311194
;
_diffrn_oxdiff_digest_hkl
;
015c58ec8883bba03244b94f5b8a078ed4111a
;
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . . . .
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'
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) . . ?
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) . ?
