#------------------------------------------------------------------------------
#$Date: 2024-07-05 15:58:37 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292756 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/16/1571677.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_1571677
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         'C46 H60 Cr N2 O2'
_chemical_formula_sum            'C46 H60 Cr N2 O2'
_chemical_formula_weight         724.96
_chemical_name_systematic        Cr(O(tBu)2C6H3)2(XyNC)2
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-07-07
_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                90
_cell_angle_beta                 110.037(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9280(4)
_cell_length_b                   28.6868(10)
_cell_length_c                   14.0779(6)
_cell_measurement_reflns_used    24728
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.5410
_cell_measurement_theta_min      2.9850
_cell_volume                     4146.1(3)
_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)'
_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_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_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_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.161
_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
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.068
_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_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0612
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8043
_reflns_number_total             8955
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cy01692g4.cif
_cod_data_source_block           yyk190_croar2_xync2_auto
_cod_depositor_comments
'Adding full bibliography for 1571676--1571678.cif.'
_cod_database_code               1571677
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CrNCHO
_chemical_oxdiff_usercomment
'yellow needle-like plate, acetonitrile at -30 deg'
_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   0.883
_shelx_estimated_absorpt_t_min   0.515
_diffrn_oxdiff_digest_frames
;
01c8e9bc48dae11a120cfb99860a1ff71900025d207
;
_diffrn_oxdiff_digest_hkl
;
01afc570dd15094cefe99d6c2cb905afc2ac0c
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . . . .
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'
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) . . ?
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) . ?
