#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:42:19 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268969 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/24/1562421.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_1562421
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         'C34 H25 N O2'
_chemical_formula_sum            'C34 H25 N O2'
_chemical_formula_weight         479.55
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-06-09
_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                90
_cell_angle_beta                 100.1656(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.77120(17)
_cell_length_b                   15.2854(2)
_cell_length_c                   16.9918(3)
_cell_measurement_reflns_used    4699
_cell_measurement_temperature    296.1(8)
_cell_measurement_theta_max      71.2420
_cell_measurement_theta_min      4.5400
_cell_volume                     2498.00(7)
_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      air
_diffrn_ambient_temperature      296.1(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  33.00   1.00    2.96    --  -35.23  57.00 150.00   87
  2  ω     -3.00 108.00   1.00    2.96    --   35.23  19.00  60.00  111
  3  ω      7.00 104.00   1.00    2.96    --   35.23  77.00 -30.00   97
  4  ω     23.00  90.00   1.00    2.96    --   35.23-125.00-150.00   67
  5  ω     38.00 108.00   1.00    2.96    --   35.23-153.00 -71.00   70
  6  ω      1.00  76.00   1.00    2.96    --   35.23 -99.00 -90.00   75
  7  ω     36.00 113.00   1.00   11.84    --  106.90-111.00 -30.00   77
  8  ω     35.00 133.00   1.00   11.84    --  106.90 -30.00-180.00   98
  9  ω     38.00 136.00   1.00   11.84    --  106.90 -77.00 -30.00   98
 10  ω     37.00 110.00   1.00   11.84    --  106.90 -94.00 150.00   73
 11  ω     35.00 152.00   1.00   11.84    --  106.90 -15.00  60.00  117
 12  ω    100.00 178.00   1.00   11.84    --  106.90 111.00-120.00   78
 13  ω     87.00 177.00   1.00   11.84    --  106.90  45.00  60.00   90
 14  ω   -104.00 -17.00   1.00    2.96    --  -35.23 -57.00-180.00   87
 15  ω     17.00 104.00   1.00    2.96    --   35.23  57.00 120.00   87
;
_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      0.0127985000
_diffrn_orient_matrix_UB_12      -0.0771809000
_diffrn_orient_matrix_UB_13      -0.0565943000
_diffrn_orient_matrix_UB_21      0.0231135000
_diffrn_orient_matrix_UB_22      -0.0630231000
_diffrn_orient_matrix_UB_23      0.0718361000
_diffrn_orient_matrix_UB_31      -0.1580175000
_diffrn_orient_matrix_UB_32      -0.0153864000
_diffrn_orient_matrix_UB_33      -0.0105509000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13527
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.676
_diffrn_reflns_theta_min         3.918
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68920
_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    1.275
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0665
_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)+(0.1329P)²+0.2071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2083
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3824
_reflns_number_total             4782
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1mh00530h2.cif
_cod_data_source_block           ry-4014
_cod_depositor_comments
'Adding full bibliography for 1562419--1562422.cif.'
_cod_database_code               1562421
_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 99.94
_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:
 C00G(H00G), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z)
2.b Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C011(H01D,H01E,H01F)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2020-06-08
_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 1.766
_oxdiff_exptl_absorpt_empirical_full_min 0.710
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
O001 O 0.21587(16) 0.92489(9) 0.45311(9) 0.0631(4) Uani 1 1 d . . . . .
N002 N 0.81232(17) 0.51605(11) 0.63823(11) 0.0572(4) Uani 1 1 d . . . . .
O003 O 0.31552(19) 1.14200(10) 0.59387(10) 0.0767(5) Uani 1 1 d . . . . .
C004 C 0.8256(2) 0.35779(12) 0.64677(10) 0.0511(4) Uani 1 1 d . . . . .
C005 C 0.3645(2) 0.99515(12) 0.56420(11) 0.0522(4) Uani 1 1 d . . . . .
C006 C 0.9575(2) 0.52408(13) 0.65274(10) 0.0512(4) Uani 1 1 d . . . . .
C007 C 0.1730(2) 1.07659(12) 0.48240(12) 0.0539(5) Uani 1 1 d . . . . .
C008 C 0.1405(2) 1.00061(12) 0.43703(11) 0.0535(5) Uani 1 1 d . . . . .
C009 C 0.7488(2) 0.43555(13) 0.64710(10) 0.0514(4) Uani 1 1 d . . . . .
C00A C 0.3242(2) 0.92310(12) 0.51539(11) 0.0522(4) Uani 1 1 d . . . . .
C00B C 0.5811(2) 0.75031(13) 0.60390(12) 0.0555(5) Uani 1 1 d . . . . .
C00C C 0.9693(2) 0.36223(13) 0.62341(12) 0.0560(5) Uani 1 1 d . . . . .
C00D C 0.7296(2) 0.59426(12) 0.62765(12) 0.0542(5) Uani 1 1 d . . . . .
C00E C 0.2869(2) 1.07789(12) 0.55045(12) 0.0558(5) Uani 1 1 d . . . . .
C00F C 1.0387(2) 0.44875(14) 0.65060(11) 0.0549(5) Uani 1 1 d . . . . .
C00G C 1.0213(2) 0.60541(15) 0.66801(12) 0.0620(5) Uani 1 1 d . . . . .
H00G H 0.9667 0.6551 0.6687 0.074 Uiso 1 1 calc R . . . .
C00H C 0.5056(2) 0.83492(13) 0.59032(12) 0.0549(5) Uani 1 1 d . . . . .
C00I C 0.3936(2) 0.84336(13) 0.52868(12) 0.0574(5) Uani 1 1 d . . . . .
H00I H 0.3645 0.7957 0.4959 0.069 Uiso 1 1 calc R . . . .
C00J C 0.4788(2) 0.98595(14) 0.62540(12) 0.0603(5) Uani 1 1 d . . . . .
H00J H 0.5081 1.0335 0.6582 0.072 Uiso 1 1 calc R . . . .
C00K C 0.6789(2) 0.62270(14) 0.55125(12) 0.0618(5) Uani 1 1 d . . . . .
H00K H 0.6946 0.5898 0.5076 0.074 Uiso 1 1 calc R . . . .
C00L C 0.6304(2) 0.71978(14) 0.68044(12) 0.0626(5) Uani 1 1 d . . . . .
H00L H 0.6143 0.7521 0.7243 0.075 Uiso 1 1 calc R . . . .
C00M C 0.6046(2) 0.70026(14) 0.53913(12) 0.0631(5) Uani 1 1 d . . . . .
H00M H 0.5702 0.7190 0.4873 0.076 Uiso 1 1 calc R . . . .
C00N C 0.7034(2) 0.64182(14) 0.69259(13) 0.0626(5) Uani 1 1 d . . . . .
H00N H 0.7347 0.6216 0.7442 0.075 Uiso 1 1 calc R . . . .
C00O C 0.7615(2) 0.27991(14) 0.65956(13) 0.0649(5) Uani 1 1 d . . . . .
H00O H 0.8122 0.2283 0.6608 0.078 Uiso 1 1 calc R . . . .
C00P C 0.0311(3) 0.99724(16) 0.37375(13) 0.0675(6) Uani 1 1 d . . . . .
H00P H 0.0121 0.9461 0.3442 0.081 Uiso 1 1 calc R . . . .
C00Q C 0.5490(2) 0.90795(14) 0.63826(12) 0.0609(5) Uani 1 1 d . . . . .
H00Q H 0.6259 0.9035 0.6790 0.073 Uiso 1 1 calc R . . . .
C00R C 0.0897(3) 1.15044(14) 0.46073(14) 0.0662(6) Uani 1 1 d . . . . .
H00R H 0.1093 1.2023 0.4891 0.079 Uiso 1 1 calc R . . . .
C00S C 1.1641(2) 0.61328(18) 0.68210(15) 0.0727(6) Uani 1 1 d . . . . .
H00S H 1.2055 0.6680 0.6912 0.087 Uiso 1 1 calc R . . . .
C00T C 0.5499(3) 0.35142(17) 0.66766(16) 0.0732(6) Uani 1 1 d . . . . .
H00T H 0.4570 0.3492 0.6733 0.088 Uiso 1 1 calc R . . . .
C00U C 1.1818(2) 0.45913(18) 0.66674(16) 0.0772(7) Uani 1 1 d . . . . .
H00U H 1.2376 0.4098 0.6669 0.093 Uiso 1 1 calc R . . . .
C00V C 0.6104(2) 0.43107(15) 0.65654(14) 0.0655(5) Uani 1 1 d . . . . .
H00V H 0.5582 0.4821 0.6554 0.079 Uiso 1 1 calc R . . . .
C00W C -0.0197(3) 1.14736(15) 0.39865(15) 0.0724(6) Uani 1 1 d . . . . .
H00W H -0.0746 1.1968 0.3855 0.087 Uiso 1 1 calc R . . . .
C00X C 0.6257(3) 0.27554(16) 0.67049(16) 0.0742(6) Uani 1 1 d . . . . .
H00X H 0.5858 0.2221 0.6796 0.089 Uiso 1 1 calc R . . . .
C00Y C -0.0497(3) 1.07063(17) 0.35489(13) 0.0711(6) Uani 1 1 d . . . . .
H00Y H -0.1246 1.0689 0.3127 0.085 Uiso 1 1 calc R . . . .
C00Z C 1.2449(3) 0.5394(2) 0.68254(18) 0.0867(8) Uani 1 1 d . . . . .
H00Z H 1.3413 0.5437 0.6934 0.104 Uiso 1 1 calc R . . . .
C010 C 0.9464(3) 0.36106(16) 0.53101(13) 0.0705(6) Uani 1 1 d . . . . .
H01A H 0.9010 0.3076 0.5116 0.106 Uiso 1 1 calc GR . . . .
H01B H 1.0345 0.3650 0.5137 0.106 Uiso 1 1 calc GR . . . .
H01C H 0.8894 0.4099 0.5103 0.106 Uiso 1 1 calc GR . . . .
C011 C 1.0591(3) 0.28342(17) 0.65583(19) 0.0854(8) Uani 1 1 d . . . . .
H01D H 1.0753 0.2845 0.7132 0.128 Uiso 1 1 calc GR . . . .
H01E H 1.1463 0.2861 0.6374 0.128 Uiso 1 1 calc GR . . . .
H01F H 1.0117 0.2303 0.6372 0.128 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
C00A O001 C008 119.25(15) . . ?
C006 N002 C00D 118.62(16) . . ?
C009 N002 C006 120.87(15) . . ?
C009 N002 C00D 119.66(16) . . ?
C009 C004 C00C 118.67(17) . . ?
C00O C004 C009 118.06(19) . . ?
C00O C004 C00C 122.91(17) . . ?
C00A C005 C00E 120.09(18) . . ?
C00J C005 C00A 118.04(17) . . ?
C00J C005 C00E 121.87(18) . . ?
N002 C006 C00F 118.90(18) . . ?
C00G C006 N002 121.08(17) . . ?
C00G C006 C00F 120.01(19) . . ?
C008 C007 C00E 121.07(17) . . ?
C008 C007 C00R 117.3(2) . . ?
C00R C007 C00E 121.62(19) . . ?
O001 C008 C007 121.89(18) . . ?
O001 C008 C00P 116.04(18) . . ?
C00P C008 C007 122.07(18) . . ?
N002 C009 C004 119.70(17) . . ?
C00V C009 N002 120.99(17) . . ?
C00V C009 C004 119.30(19) . . ?
O001 C00A C005 123.19(16) . . ?
O001 C00A C00I 115.71(17) . . ?
C005 C00A C00I 121.10(18) . . ?
C00L C00B C00H 121.29(17) . . ?
C00L C00B C00M 118.58(17) . . ?
C00M C00B C00H 120.13(17) . . ?
C004 C00C C010 106.78(17) . . ?
C004 C00C C011 111.44(18) . . ?
C00F C00C C004 109.94(15) . . ?
C00F C00C C010 107.18(17) . . ?
C00F C00C C011 112.19(19) . . ?
C011 C00C C010 109.06(18) . . ?
C00K C00D N002 118.80(18) . . ?
C00K C00D C00N 120.05(17) . . ?
C00N C00D N002 121.13(18) . . ?
O003 C00E C005 122.27(19) . . ?
O003 C00E C007 123.26(18) . . ?
C007 C00E C005 114.47(16) . . ?
C006 C00F C00C 119.86(17) . . ?
C00U C00F C006 117.2(2) . . ?
C00U C00F C00C 122.69(19) . . ?
C006 C00G H00G 119.5 . . ?
C00S C00G C006 121.0(2) . . ?
C00S C00G H00G 119.5 . . ?
C00I C00H C00B 120.28(18) . . ?
C00I C00H C00Q 118.97(17) . . ?
C00Q C00H C00B 120.72(18) . . ?
C00A C00I H00I 119.9 . . ?
C00H C00I C00A 120.16(18) . . ?
C00H C00I H00I 119.9 . . ?
C005 C00J H00J 119.4 . . ?
C00Q C00J C005 121.25(18) . . ?
C00Q C00J H00J 119.4 . . ?
C00D C00K H00K 119.9 . . ?
C00D C00K C00M 120.14(18) . . ?
C00M C00K H00K 119.9 . . ?
C00B C00L H00L 119.5 . . ?
C00N C00L C00B 120.93(18) . . ?
C00N C00L H00L 119.5 . . ?
C00B C00M H00M 119.7 . . ?
C00K C00M C00B 120.50(18) . . ?
C00K C00M H00M 119.7 . . ?
C00D C00N C00L 119.75(18) . . ?
C00D C00N H00N 120.1 . . ?
C00L C00N H00N 120.1 . . ?
C004 C00O H00O 118.7 . . ?
C00X C00O C004 122.7(2) . . ?
C00X C00O H00O 118.7 . . ?
C008 C00P H00P 120.5 . . ?
C00Y C00P C008 119.1(2) . . ?
C00Y C00P H00P 120.5 . . ?
C00H C00Q H00Q 119.8 . . ?
C00J C00Q C00H 120.44(18) . . ?
C00J C00Q H00Q 119.8 . . ?
C007 C00R H00R 119.5 . . ?
C00W C00R C007 121.0(2) . . ?
C00W C00R H00R 119.5 . . ?
C00G C00S H00S 120.3 . . ?
C00Z C00S C00G 119.4(2) . . ?
C00Z C00S H00S 120.3 . . ?
C00V C00T H00T 119.7 . . ?
C00X C00T H00T 119.7 . . ?
C00X C00T C00V 120.6(2) . . ?
C00F C00U H00U 118.6 . . ?
C00Z C00U C00F 122.8(2) . . ?
C00Z C00U H00U 118.6 . . ?
C009 C00V H00V 119.8 . . ?
C00T C00V C009 120.5(2) . . ?
C00T C00V H00V 119.8 . . ?
C00R C00W H00W 119.8 . . ?
C00R C00W C00Y 120.30(19) . . ?
C00Y C00W H00W 119.8 . . ?
C00O C00X H00X 120.6 . . ?
C00T C00X C00O 118.8(2) . . ?
C00T C00X H00X 120.6 . . ?
C00P C00Y C00W 120.3(2) . . ?
C00P C00Y H00Y 119.9 . . ?
C00W C00Y H00Y 119.9 . . ?
C00S C00Z C00U 119.5(2) . . ?
C00S C00Z H00Z 120.2 . . ?
C00U C00Z H00Z 120.2 . . ?
C00C C010 H01A 109.5 . . ?
C00C C010 H01B 109.5 . . ?
C00C C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00C C011 H01D 109.5 . . ?
C00C C011 H01E 109.5 . . ?
C00C C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 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 C008 1.373(2) . ?
O001 C00A 1.359(2) . ?
N002 C006 1.401(3) . ?
N002 C009 1.398(3) . ?
N002 C00D 1.437(2) . ?
O003 C00E 1.229(2) . ?
C004 C009 1.407(2) . ?
C004 C00C 1.526(3) . ?
C004 C00O 1.380(3) . ?
C005 C00A 1.393(3) . ?
C005 C00E 1.472(2) . ?
C005 C00J 1.392(3) . ?
C006 C00F 1.402(3) . ?
C006 C00G 1.395(3) . ?
C007 C008 1.399(3) . ?
C007 C00E 1.457(3) . ?
C007 C00R 1.403(3) . ?
C008 C00P 1.377(3) . ?
C009 C00V 1.391(3) . ?
C00A C00I 1.394(2) . ?
C00B C00H 1.487(2) . ?
C00B C00L 1.386(3) . ?
C00B C00M 1.392(3) . ?
C00C C00F 1.521(3) . ?
C00C C010 1.546(3) . ?
C00C C011 1.534(3) . ?
C00D C00K 1.376(3) . ?
C00D C00N 1.382(3) . ?
C00F C00U 1.386(3) . ?
C00G H00G 0.9300 . ?
C00G C00S 1.379(3) . ?
C00H C00I 1.380(3) . ?
C00H C00Q 1.403(3) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00Q 1.374(3) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.386(3) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.385(3) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00X 1.373(3) . ?
C00P H00P 0.9300 . ?
C00P C00Y 1.377(3) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00W 1.364(4) . ?
C00S H00S 0.9300 . ?
C00S C00Z 1.376(4) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.381(3) . ?
C00T C00X 1.372(3) . ?
C00U H00U 0.9300 . ?
C00U C00Z 1.379(4) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.392(4) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
