#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:42:19 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268969 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/24/1562422.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_1562422
loop_
_publ_author_name
'Ran, You'
'Yang, Ge'
'Liu, Yang'
'Han, Weiguo'
'Gao, Ge'
'Su, Rongchuan'
'Bin, Zhengyang'
'You, Jingsong'
_publ_section_title
;
 A methyl-shield strategy enables efficient blue thermally activated
 delayed fluorescence hosts for high-performance fluorescent OLEDs
;
_journal_issue                   7
_journal_name_full               'Materials Horizons'
_journal_page_first              2025
_journal_page_last               2031
_journal_paper_doi               10.1039/D1MH00530H
_journal_volume                  8
_journal_year                    2021
_chemical_formula_moiety         'C35 H27 N O2'
_chemical_formula_sum            'C35 H27 N O2'
_chemical_formula_weight         493.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-06-19
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2020-09-21 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                76.439(5)
_cell_angle_beta                 87.971(5)
_cell_angle_gamma                67.260(6)
_cell_formula_units_Z            2
_cell_length_a                   9.2312(5)
_cell_length_b                   10.2169(7)
_cell_length_c                   14.6844(8)
_cell_measurement_reflns_used    3610
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      71.1950
_cell_measurement_theta_min      5.0770
_cell_volume                     1239.33(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  64.00   1.00    3.82    --   35.23 -77.00-120.00   98
  2  ω     17.00 104.00   1.00    3.82    --   35.23  57.00  90.00   87
  3  ω    -34.00  64.00   1.00    3.82    --   35.23 -77.00  30.00   98
  4  ω     17.00 104.00   1.00    3.82    --   35.23  57.00-180.00   87
  5  ω    -34.00  64.00   1.00    3.82    --   35.23 -77.00 -30.00   98
  6  ω     17.00 104.00   1.00    3.82    --   35.23  57.00 -60.00   87
  7  ω     23.00  90.00   1.00    3.82    --   35.23-125.00-180.00   67
  8  ω     37.00 110.00   1.00   15.28    --  106.90 -94.00-180.00   73
  9  ω     39.00 127.00   1.00   15.28    --  106.90 -61.00  30.00   88
 10  ω     37.00 127.00   1.00   15.28    --  106.90 -45.00 120.00   90
 11  ω     36.00 113.00   1.00   15.28    --  106.90-111.00 -30.00   77
 12  ω     36.00 113.00   1.00   15.28    --  106.90-111.00 120.00   77
 13  ω     37.00 110.00   1.00   15.28    --  106.90 -94.00 -90.00   73
 14  ω     35.00 133.00   1.00   15.28    --  106.90 -30.00 120.00   98
 15  ω     35.00 152.00   1.00   15.28    --  106.90 -15.00 -90.00  117
 16  ω     36.00 113.00   1.00   15.28    --  106.90-111.00  60.00   77
 17  ω     87.00 175.00   1.00   15.28    --  106.90  61.00  90.00   88
 18  ω     35.00 133.00   1.00   15.28    --  106.90 -30.00   0.00   98
 19  ω     39.00  89.00   1.00   15.28    --  106.90 -61.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1331562000
_diffrn_orient_matrix_UB_12      0.0374024000
_diffrn_orient_matrix_UB_13      0.0676869000
_diffrn_orient_matrix_UB_21      -0.0121294000
_diffrn_orient_matrix_UB_22      -0.1480140000
_diffrn_orient_matrix_UB_23      0.0061971000
_diffrn_orient_matrix_UB_31      0.1224354000
_diffrn_orient_matrix_UB_32      -0.0710689000
_diffrn_orient_matrix_UB_33      0.0840907000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9294
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.501
_diffrn_reflns_theta_min         4.834
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0584
_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)+(0.1050P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3748
_reflns_number_total             4641
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1mh00530h2.cif
_cod_data_source_block           ry-4005-150k
_cod_depositor_comments
'Adding full bibliography for 1562419--1562422.cif.'
_cod_database_code               1562422
_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.
;
_reflns_odcompleteness_completeness 98.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00D(H00D), C00E(H00E), C00H(H00H), C00L(H00L), C00M(H00M),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010)
2.b Idealised Me refined as rotating group:
 C00Z(H00B,H00C,H00F), C011(H01A,H01B,H01C), C012(H01D,H01E,H01F)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2020-06-19
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.431
_oxdiff_exptl_absorpt_empirical_full_min 0.823
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
O001 O 0.30133(15) 0.40825(14) 0.93324(9) 0.0283(3) Uani 1 1 d . . . . .
O002 O 0.15328(19) 0.68841(17) 1.10732(10) 0.0428(4) Uani 1 1 d . . . . .
N003 N 0.81144(17) 0.76078(16) 0.49043(10) 0.0251(3) Uani 1 1 d . . . . .
C004 C 0.46452(19) 0.66438(18) 0.81192(11) 0.0241(3) Uani 1 1 d . . . . .
C005 C 0.33688(19) 0.52980(19) 0.91648(12) 0.0241(3) Uani 1 1 d . . . . .
C006 C 0.2937(2) 0.62864(19) 0.97400(12) 0.0256(4) Uani 1 1 d . . . . .
C007 C 0.1694(2) 0.4714(2) 1.07113(12) 0.0268(4) Uani 1 1 d . . . . .
C008 C 0.74961(19) 0.78843(17) 0.39876(12) 0.0233(3) Uani 1 1 d . . . . .
C009 C 0.55204(19) 0.68749(19) 0.72681(11) 0.0243(4) Uani 1 1 d . . . . .
C00A C 0.6452(2) 0.57183(18) 0.68869(12) 0.0254(4) Uani 1 1 d . . . . .
H00A H 0.6514 0.4779 0.7163 0.030 Uiso 1 1 calc R . . . .
C00B C 0.72162(19) 0.73442(19) 0.56891(12) 0.0246(3) Uani 1 1 d . . . . .
C00C C 0.2214(2) 0.3792(2) 1.01049(12) 0.0276(4) Uani 1 1 d . . . . .
C00D C 0.41953(19) 0.54676(18) 0.83640(11) 0.0238(3) Uani 1 1 d . . . . .
H00D H 0.4444 0.4794 0.7995 0.029 Uiso 1 1 calc R . . . .
C00E C 0.4266(2) 0.76195(18) 0.87082(12) 0.0265(4) Uani 1 1 d . . . . .
H00E H 0.4591 0.8395 0.8560 0.032 Uiso 1 1 calc R . . . .
C00F C 0.3427(2) 0.74730(19) 0.94990(12) 0.0273(4) Uani 1 1 d . . . . .
C00G C 0.82882(19) 0.83582(17) 0.32300(12) 0.0238(3) Uani 1 1 d . . . . .
C00H C 0.7290(2) 0.59427(19) 0.61010(12) 0.0260(4) Uani 1 1 d . . . . .
H00H H 0.7897 0.5160 0.5851 0.031 Uiso 1 1 calc R . . . .
C00I C 0.9740(2) 0.72450(18) 0.50512(12) 0.0239(4) Uani 1 1 d . . . . .
C00J C 1.0546(2) 0.77734(18) 0.43272(12) 0.0240(4) Uani 1 1 d . . . . .
C00K C 0.9591(2) 0.88404(19) 0.34414(12) 0.0255(4) Uani 1 1 d . . . . .
C00L C 0.0870(2) 0.4326(2) 1.14822(12) 0.0323(4) Uani 1 1 d . . . . .
H00L H 0.0500 0.4935 1.1893 0.039 Uiso 1 1 calc R . . . .
C00M C 0.5581(2) 0.7881(2) 0.29129(13) 0.0302(4) Uani 1 1 d . . . . .
H00M H 0.4654 0.7769 0.2805 0.036 Uiso 1 1 calc R . . . .
C00N C 0.2011(2) 0.6048(2) 1.05540(12) 0.0287(4) Uani 1 1 d . . . . .
C00O C 0.1948(2) 0.2510(2) 1.02493(14) 0.0338(4) Uani 1 1 d . . . . .
H00O H 0.2301 0.1906 0.9835 0.041 Uiso 1 1 calc R . . . .
C00P C 0.5439(2) 0.82770(19) 0.68340(13) 0.0282(4) Uani 1 1 d . . . . .
H00P H 0.4811 0.9067 0.7071 0.034 Uiso 1 1 calc R . . . .
C00Q C 0.6283(2) 0.85038(19) 0.60562(12) 0.0292(4) Uani 1 1 d . . . . .
H00Q H 0.6222 0.9442 0.5779 0.035 Uiso 1 1 calc R . . . .
C00R C 1.0553(2) 0.6369(2) 0.59077(12) 0.0288(4) Uani 1 1 d . . . . .
H00R H 1.0019 0.6021 0.6391 0.035 Uiso 1 1 calc R . . . .
C00S C 0.0606(2) 0.3060(2) 1.16351(14) 0.0375(4) Uani 1 1 d . . . . .
H00S H 0.0065 0.2811 1.2149 0.045 Uiso 1 1 calc R . . . .
C00T C 1.2150(2) 0.6021(2) 0.60353(14) 0.0320(4) Uani 1 1 d . . . . .
H00T H 1.2684 0.5440 0.6605 0.038 Uiso 1 1 calc R . . . .
C00U C 0.7762(2) 0.8474(2) 0.23299(13) 0.0295(4) Uani 1 1 d . . . . .
H00U H 0.8324 0.8712 0.1824 0.035 Uiso 1 1 calc R . . . .
C00V C 0.6119(2) 0.76841(19) 0.38258(13) 0.0278(4) Uani 1 1 d . . . . .
H00V H 0.5566 0.7420 0.4329 0.033 Uiso 1 1 calc R . . . .
C00W C 0.1153(3) 0.2152(2) 1.10166(15) 0.0388(5) Uani 1 1 d . . . . .
H00W H 0.0979 0.1292 1.1123 0.047 Uiso 1 1 calc R . . . .
C00X C 0.6415(2) 0.8243(2) 0.21652(13) 0.0320(4) Uani 1 1 d . . . . .
H00X H 0.6079 0.8332 0.1556 0.038 Uiso 1 1 calc R . . . .
C00Y C 1.2151(2) 0.7400(2) 0.44779(14) 0.0303(4) Uani 1 1 d . . . . .
H00Y H 1.2696 0.7744 0.4000 0.036 Uiso 1 1 calc R . . . .
C00Z C 1.0606(2) 0.8970(2) 0.26092(13) 0.0358(4) Uani 1 1 d . . . . .
H00B H 1.1089 0.8039 0.2454 0.054 Uiso 1 1 calc GR . . . .
H00C H 1.1408 0.9270 0.2771 0.054 Uiso 1 1 calc GR . . . .
H00F H 0.9961 0.9681 0.2079 0.054 Uiso 1 1 calc GR . . . .
C010 C 1.2959(2) 0.6529(2) 0.53229(14) 0.0332(4) Uani 1 1 d . . . . .
H010 H 1.4032 0.6290 0.5410 0.040 Uiso 1 1 calc R . . . .
C011 C 0.3107(3) 0.8567(2) 1.00925(14) 0.0377(4) Uani 1 1 d . . . . .
H01A H 0.1995 0.9126 1.0072 0.057 Uiso 1 1 calc GR . . . .
H01B H 0.3635 0.9211 0.9854 0.057 Uiso 1 1 calc GR . . . .
H01C H 0.3487 0.8060 1.0729 0.057 Uiso 1 1 calc GR . . . .
C012 C 0.8803(2) 1.0358(2) 0.36592(14) 0.0329(4) Uani 1 1 d . . . . .
H01D H 0.8176 1.1050 0.3117 0.049 Uiso 1 1 calc GR . . . .
H01E H 0.9599 1.0666 0.3821 0.049 Uiso 1 1 calc GR . . . .
H01F H 0.8143 1.0303 0.4175 0.049 Uiso 1 1 calc GR . . . .
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'
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
C00C O001 C005 119.22(14) . . ?
C008 N003 C00B 120.13(13) . . ?
C008 N003 C00I 118.69(14) . . ?
C00I N003 C00B 119.43(13) . . ?
C00D C004 C009 121.68(16) . . ?
C00D C004 C00E 118.04(15) . . ?
C00E C004 C009 120.27(15) . . ?
O001 C005 C006 123.35(15) . . ?
O001 C005 C00D 113.83(15) . . ?
C00D C005 C006 122.82(16) . . ?
C005 C006 C00F 117.31(16) . . ?
C005 C006 C00N 119.03(16) . . ?
C00F C006 C00N 123.66(16) . . ?
C00C C007 C00L 118.19(17) . . ?
C00C C007 C00N 120.66(16) . . ?
C00L C007 C00N 121.15(17) . . ?
N003 C008 C00G 118.88(14) . . ?
C00V C008 N003 120.88(15) . . ?
C00V C008 C00G 120.24(15) . . ?
C00A C009 C004 121.65(15) . . ?
C00A C009 C00P 118.16(16) . . ?
C00P C009 C004 120.19(16) . . ?
C009 C00A H00A 119.4 . . ?
C00H C00A C009 121.17(15) . . ?
C00H C00A H00A 119.4 . . ?
C00H C00B N003 121.38(16) . . ?
C00Q C00B N003 119.06(15) . . ?
C00Q C00B C00H 119.55(15) . . ?
O001 C00C C007 122.42(16) . . ?
O001 C00C C00O 115.99(16) . . ?
C007 C00C C00O 121.59(17) . . ?
C004 C00D C005 119.76(16) . . ?
C004 C00D H00D 120.1 . . ?
C005 C00D H00D 120.1 . . ?
C004 C00E H00E 118.6 . . ?
C00F C00E C004 122.71(15) . . ?
C00F C00E H00E 118.6 . . ?
C006 C00F C011 122.26(16) . . ?
C00E C00F C006 119.31(16) . . ?
C00E C00F C011 118.40(16) . . ?
C008 C00G C00K 117.87(15) . . ?
C00U C00G C008 118.15(15) . . ?
C00U C00G C00K 123.76(15) . . ?
C00A C00H C00B 119.78(16) . . ?
C00A C00H H00H 120.1 . . ?
C00B C00H H00H 120.1 . . ?
C00J C00I N003 119.17(15) . . ?
C00J C00I C00R 119.76(16) . . ?
C00R C00I N003 121.07(15) . . ?
C00I C00J C00K 118.08(15) . . ?
C00Y C00J C00I 118.66(16) . . ?
C00Y C00J C00K 123.04(15) . . ?
C00G C00K C012 107.93(14) . . ?
C00J C00K C00G 108.07(13) . . ?
C00J C00K C012 107.62(14) . . ?
C00Z C00K C00G 112.14(14) . . ?
C00Z C00K C00J 112.69(15) . . ?
C00Z C00K C012 108.20(15) . . ?
C007 C00L H00L 119.6 . . ?
C00S C00L C007 120.79(18) . . ?
C00S C00L H00L 119.6 . . ?
C00V C00M H00M 119.9 . . ?
C00X C00M H00M 119.9 . . ?
C00X C00M C00V 120.29(16) . . ?
O002 C00N C006 123.48(17) . . ?
O002 C00N C007 121.30(17) . . ?
C007 C00N C006 115.22(16) . . ?
C00C C00O H00O 120.6 . . ?
C00W C00O C00C 118.88(18) . . ?
C00W C00O H00O 120.6 . . ?
C009 C00P H00P 119.6 . . ?
C00Q C00P C009 120.86(16) . . ?
C00Q C00P H00P 119.6 . . ?
C00B C00Q C00P 120.46(15) . . ?
C00B C00Q H00Q 119.8 . . ?
C00P C00Q H00Q 119.8 . . ?
C00I C00R H00R 119.9 . . ?
C00T C00R C00I 120.11(17) . . ?
C00T C00R H00R 119.9 . . ?
C00L C00S H00S 120.2 . . ?
C00L C00S C00W 119.65(18) . . ?
C00W C00S H00S 120.2 . . ?
C00R C00T H00T 119.7 . . ?
C010 C00T C00R 120.56(17) . . ?
C010 C00T H00T 119.7 . . ?
C00G C00U H00U 119.2 . . ?
C00G C00U C00X 121.64(17) . . ?
C00X C00U H00U 119.2 . . ?
C008 C00V H00V 120.1 . . ?
C00M C00V C008 119.85(16) . . ?
C00M C00V H00V 120.1 . . ?
C00O C00W C00S 120.89(18) . . ?
C00O C00W H00W 119.6 . . ?
C00S C00W H00W 119.6 . . ?
C00M C00X C00U 119.51(16) . . ?
C00M C00X H00X 120.2 . . ?
C00U C00X H00X 120.2 . . ?
C00J C00Y H00Y 119.2 . . ?
C010 C00Y C00J 121.67(17) . . ?
C010 C00Y H00Y 119.2 . . ?
C00K C00Z H00B 109.5 . . ?
C00K C00Z H00C 109.5 . . ?
C00K C00Z H00F 109.5 . . ?
H00B C00Z H00C 109.5 . . ?
H00B C00Z H00F 109.5 . . ?
H00C C00Z H00F 109.5 . . ?
C00T C010 C00Y 119.24(17) . . ?
C00T C010 H010 120.4 . . ?
C00Y C010 H010 120.4 . . ?
C00F C011 H01A 109.5 . . ?
C00F C011 H01B 109.5 . . ?
C00F C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00K C012 H01D 109.5 . . ?
C00K C012 H01E 109.5 . . ?
C00K C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C005 1.370(2) . ?
O001 C00C 1.368(2) . ?
O002 C00N 1.223(2) . ?
N003 C008 1.403(2) . ?
N003 C00B 1.431(2) . ?
N003 C00I 1.411(2) . ?
C004 C009 1.486(2) . ?
C004 C00D 1.385(2) . ?
C004 C00E 1.406(2) . ?
C005 C006 1.399(3) . ?
C005 C00D 1.392(2) . ?
C006 C00F 1.418(2) . ?
C006 C00N 1.474(2) . ?
C007 C00C 1.387(3) . ?
C007 C00L 1.406(2) . ?
C007 C00N 1.468(3) . ?
C008 C00G 1.404(2) . ?
C008 C00V 1.400(2) . ?
C009 C00A 1.393(2) . ?
C009 C00P 1.399(2) . ?
C00A H00A 0.9300 . ?
C00A C00H 1.390(2) . ?
C00B C00H 1.394(2) . ?
C00B C00Q 1.383(3) . ?
C00C C00O 1.391(3) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00E C00F 1.384(2) . ?
C00F C011 1.510(3) . ?
C00G C00K 1.530(2) . ?
C00G C00U 1.387(3) . ?
C00H H00H 0.9300 . ?
C00I C00J 1.401(2) . ?
C00I C00R 1.402(3) . ?
C00J C00K 1.527(2) . ?
C00J C00Y 1.391(2) . ?
C00K C00Z 1.526(2) . ?
C00K C012 1.543(2) . ?
C00L H00L 0.9300 . ?
C00L C00S 1.374(3) . ?
C00M H00M 0.9300 . ?
C00M C00V 1.388(3) . ?
C00M C00X 1.381(3) . ?
C00O H00O 0.9300 . ?
C00O C00W 1.378(3) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.384(2) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00T 1.385(3) . ?
C00S H00S 0.9300 . ?
C00S C00W 1.393(3) . ?
C00T H00T 0.9300 . ?
C00T C010 1.382(3) . ?
C00U H00U 0.9300 . ?
C00U C00X 1.391(3) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.386(3) . ?
C00Z H00B 0.9600 . ?
C00Z H00C 0.9600 . ?
C00Z H00F 0.9600 . ?
C010 H010 0.9300 . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C012 H01D 0.9600 . ?
C012 H01E 0.9600 . ?
C012 H01F 0.9600 . ?
