#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:42:19 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268969 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/24/1562420.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_1562420
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      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             2020-05-07
_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                 106.251(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.25345(19)
_cell_length_b                   34.5061(6)
_cell_length_c                   8.13039(16)
_cell_measurement_reflns_used    4808
_cell_measurement_temperature    296.82(11)
_cell_measurement_theta_max      71.2880
_cell_measurement_theta_min      3.8350
_cell_volume                     2492.31(9)
_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      296.82(11)
_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 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -17.00   1.00    1.44    --  -35.10 -57.00  60.00   87
  2  ω    -54.00  33.00   1.00    1.44    --  -35.10  57.00   0.00   87
  3  ω     23.00  90.00   1.00    1.44    --   35.10-125.00-150.00   67
  4  ω    -33.00  54.00   1.00    1.44    --   35.10 -57.00  90.00   87
  5  ω    -33.00  54.00   1.00    1.44    --   35.10 -57.00 -90.00   87
  6  ω     17.00 104.00   1.00    1.44    --   35.10  57.00 -90.00   87
  7  ω     37.00 110.00   1.00    5.75    --  106.90 -94.00-180.00   73
  8  ω     87.00 175.00   1.00    5.75    --  106.90  61.00-180.00   88
  9  ω     78.00 176.00   1.00    5.75    --  106.90  77.00  60.00   98
 10  ω     39.00 127.00   1.00    5.75    --  106.90 -61.00 120.00   88
 11  ω    100.00 178.00   1.00    5.75    --  106.90 111.00   0.00   78
 12  ω     37.00 110.00   1.00    5.75    --  106.90 -94.00  90.00   73
 13  ω     87.00 175.00   1.00    5.75    --  106.90  61.00  90.00   88
 14  ω     37.00 110.00   1.00    5.75    --  106.90 -94.00 -30.00   73
 15  ω     17.00  52.00   1.00    1.44    --   35.10  57.00-180.00   35
 16  ω     13.00 106.00   1.00    1.44    --   35.10  38.00  30.00   93
;
_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      -0.1258804000
_diffrn_orient_matrix_UB_12      -0.0304824000
_diffrn_orient_matrix_UB_13      -0.0239919000
_diffrn_orient_matrix_UB_21      -0.1172009000
_diffrn_orient_matrix_UB_22      0.0305905000
_diffrn_orient_matrix_UB_23      -0.0888322000
_diffrn_orient_matrix_UB_31      0.0220847000
_diffrn_orient_matrix_UB_32      -0.0113462000
_diffrn_orient_matrix_UB_33      -0.1745885000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13748
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.466
_diffrn_reflns_theta_min         4.978
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69285
_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    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0623
_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)+(0.0965P)²+0.4767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4021
_reflns_number_total             4765
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1mh00530h2.cif
_cod_data_source_block           ry-4017
_cod_depositor_comments
'Adding full bibliography for 1562419--1562422.cif.'
_cod_database_code               1562420
_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 99.96
_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:
 C00D(H00D), C00F(H00F), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010)
2.b Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00C), C011(H01A,H01B,H01C), C012(H01D,H01E,H01F)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2020-05-07
_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 1.421
_oxdiff_exptl_absorpt_empirical_full_min 0.769
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 0.82647(18) 0.52314(4) 0.31162(18) 0.0578(4) Uani 1 1 d . . . . .
O002 O 0.7287(2) 0.50466(5) -0.20552(19) 0.0689(4) Uani 1 1 d . . . . .
N003 N 0.35467(18) 0.34124(5) 0.7122(2) 0.0494(4) Uani 1 1 d . . . . .
C004 C 0.7356(2) 0.49305(5) 0.2363(3) 0.0484(4) Uani 1 1 d . . . . .
C005 C 0.2005(2) 0.33219(5) 0.6542(2) 0.0445(4) Uani 1 1 d . . . . .
C006 C 0.1338(2) 0.31124(5) 0.7608(3) 0.0476(4) Uani 1 1 d . . . . .
C007 C 0.4184(2) 0.36497(6) 0.6048(2) 0.0478(4) Uani 1 1 d . . . . .
C008 C 0.7052(2) 0.48526(6) 0.0631(2) 0.0486(4) Uani 1 1 d . . . . .
C009 C 0.7664(2) 0.50967(6) -0.0504(3) 0.0506(4) Uani 1 1 d . . . . .
C00A C 0.8754(2) 0.53921(5) 0.0393(3) 0.0489(4) Uani 1 1 d . . . . .
C00B C 0.4502(2) 0.32016(5) 0.8470(2) 0.0477(4) Uani 1 1 d . . . . .
C00C C 0.5339(2) 0.41254(6) 0.3941(2) 0.0493(4) Uani 1 1 d . . . . .
C00D C 0.4710(2) 0.42843(6) 0.5157(3) 0.0519(4) Uani 1 1 d . . . . .
H00D H 0.4683 0.4552 0.5276 0.062 Uiso 1 1 calc R . . . .
C00E C 0.5933(2) 0.43786(6) 0.2803(2) 0.0498(4) Uani 1 1 d . . . . .
C00F C 0.4125(2) 0.40485(6) 0.6193(2) 0.0506(4) Uani 1 1 d . . . . .
H00F H 0.3691 0.4158 0.6986 0.061 Uiso 1 1 calc R . . . .
C00G C 0.9006(2) 0.54397(6) 0.2160(3) 0.0523(5) Uani 1 1 d . . . . .
C00H C 0.3889(2) 0.29841(5) 0.9559(2) 0.0498(4) Uani 1 1 d . . . . .
C00I C 0.6788(2) 0.47026(6) 0.3455(2) 0.0500(4) Uani 1 1 d . . . . .
H00I H 0.6981 0.4767 0.4607 0.060 Uiso 1 1 calc R . . . .
C00J C 0.9604(2) 0.56245(6) -0.0445(3) 0.0537(5) Uani 1 1 d . . . . .
C00K C 0.5384(2) 0.37234(6) 0.3806(3) 0.0545(5) Uani 1 1 d . . . . .
H00K H 0.5805 0.3612 0.3006 0.065 Uiso 1 1 calc R . . . .
C00L C 0.1150(2) 0.34364(6) 0.4915(3) 0.0546(5) Uani 1 1 d . . . . .
H00L H 0.1593 0.3579 0.4216 0.065 Uiso 1 1 calc R . . . .
C00M C 0.4810(2) 0.34879(6) 0.4850(3) 0.0539(5) Uani 1 1 d . . . . .
H00M H 0.4845 0.3220 0.4745 0.065 Uiso 1 1 calc R . . . .
C00N C 0.5632(2) 0.42934(6) 0.1049(3) 0.0578(5) Uani 1 1 d . . . . .
H00N H 0.5063 0.4076 0.0602 0.069 Uiso 1 1 calc R . . . .
C00O C 0.6170(2) 0.45280(7) -0.0007(3) 0.0576(5) Uani 1 1 d . . . . .
H00O H 0.5943 0.4470 -0.1169 0.069 Uiso 1 1 calc R . . . .
C00P C 0.2223(2) 0.30256(7) 0.9438(3) 0.0574(5) Uani 1 1 d . . . . .
C00Q C 1.0035(3) 0.57030(6) 0.3104(3) 0.0635(6) Uani 1 1 d . . . . .
H00Q H 1.0161 0.5733 0.4273 0.076 Uiso 1 1 calc R . . . .
C00R C 1.0651(3) 0.58793(6) 0.0540(3) 0.0621(5) Uani 1 1 d . . . . .
H00R H 1.1229 0.6028 0.0008 0.075 Uiso 1 1 calc R . . . .
C00S C 0.6062(2) 0.32106(7) 0.8754(3) 0.0635(6) Uani 1 1 d . . . . .
H00S H 0.6478 0.3364 0.8064 0.076 Uiso 1 1 calc R . . . .
C00T C -0.0352(3) 0.33380(8) 0.4343(3) 0.0676(6) Uani 1 1 d . . . . .
H00T H -0.0920 0.3417 0.3261 0.081 Uiso 1 1 calc R . . . .
C00U C -0.0175(2) 0.30161(7) 0.6976(3) 0.0600(5) Uani 1 1 d . . . . .
H00U H -0.0633 0.2874 0.7664 0.072 Uiso 1 1 calc R . . . .
C00V C -0.1015(2) 0.31243(8) 0.5359(3) 0.0703(6) Uani 1 1 d . . . . .
H00V H -0.2023 0.3053 0.4960 0.084 Uiso 1 1 calc R . . . .
C00W C 1.0869(3) 0.59204(7) 0.2283(3) 0.0677(6) Uani 1 1 d . . . . .
H00W H 1.1580 0.6095 0.2901 0.081 Uiso 1 1 calc R . . . .
C00X C 0.4858(3) 0.27630(7) 1.0829(3) 0.0682(6) Uani 1 1 d . . . . .
H00X H 0.4458 0.2609 1.1534 0.082 Uiso 1 1 calc R . . . .
C00Y C 0.9409(3) 0.56019(7) -0.2336(3) 0.0676(6) Uani 1 1 d . . . . .
H00A H 0.9494 0.5337 -0.2657 0.101 Uiso 1 1 calc GR . . . .
H00B H 1.0174 0.5754 -0.2620 0.101 Uiso 1 1 calc GR . . . .
H00C H 0.8435 0.5700 -0.2941 0.101 Uiso 1 1 calc GR . . . .
C00Z C 0.6989(3) 0.29935(9) 1.0048(3) 0.0799(8) Uani 1 1 d . . . . .
H00Z H 0.8026 0.3002 1.0225 0.096 Uiso 1 1 calc R . . . .
C010 C 0.6396(3) 0.27649(9) 1.1075(3) 0.0837(8) Uani 1 1 d . . . . .
H010 H 0.7021 0.2613 1.1928 0.100 Uiso 1 1 calc R . . . .
C011 C 0.2061(3) 0.33822(11) 1.0522(3) 0.0928(10) Uani 1 1 d . . . . .
H01A H 0.2432 0.3608 1.0083 0.139 Uiso 1 1 calc GR . . . .
H01B H 0.2632 0.3341 1.1691 0.139 Uiso 1 1 calc GR . . . .
H01C H 0.1020 0.3419 1.0465 0.139 Uiso 1 1 calc GR . . . .
C012 C 0.1618(4) 0.26728(12) 1.0152(5) 0.1200(15) Uani 1 1 d . . . . .
H01D H 0.0550 0.2698 0.9952 0.180 Uiso 1 1 calc GR . . . .
H01E H 0.2092 0.2654 1.1361 0.180 Uiso 1 1 calc GR . . . .
H01F H 0.1832 0.2443 0.9594 0.180 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
C004 O001 C00G 119.03(15) . . ?
C005 N003 C007 118.19(15) . . ?
C00B N003 C005 120.33(15) . . ?
C00B N003 C007 119.57(15) . . ?
O001 C004 C008 121.82(17) . . ?
O001 C004 C00I 115.92(17) . . ?
C008 C004 C00I 122.24(18) . . ?
C006 C005 N003 119.31(17) . . ?
C00L C005 N003 120.55(16) . . ?
C00L C005 C006 120.13(18) . . ?
C005 C006 C00P 120.00(17) . . ?
C00U C006 C005 117.96(19) . . ?
C00U C006 C00P 121.86(18) . . ?
C00F C007 N003 118.81(17) . . ?
C00M C007 N003 121.44(17) . . ?
C00M C007 C00F 119.72(17) . . ?
C004 C008 C009 121.48(18) . . ?
C004 C008 C00O 117.71(17) . . ?
C00O C008 C009 120.79(18) . . ?
O002 C009 C008 121.08(19) . . ?
O002 C009 C00A 124.43(18) . . ?
C008 C009 C00A 114.48(17) . . ?
C00G C00A C009 118.88(17) . . ?
C00G C00A C00J 118.01(19) . . ?
C00J C00A C009 123.08(18) . . ?
C00H C00B N003 119.64(17) . . ?
C00S C00B N003 120.92(17) . . ?
C00S C00B C00H 119.44(19) . . ?
C00D C00C C00E 120.77(18) . . ?
C00D C00C C00K 118.42(18) . . ?
C00K C00C C00E 120.81(17) . . ?
C00C C00D H00D 119.6 . . ?
C00F C00D C00C 120.81(18) . . ?
C00F C00D H00D 119.6 . . ?
C00I C00E C00C 120.51(17) . . ?
C00I C00E C00N 119.07(17) . . ?
C00N C00E C00C 120.42(18) . . ?
C007 C00F C00D 120.07(17) . . ?
C007 C00F H00F 120.0 . . ?
C00D C00F H00F 120.0 . . ?
O001 C00G C00A 123.58(18) . . ?
O001 C00G C00Q 113.87(18) . . ?
C00Q C00G C00A 122.55(18) . . ?
C00B C00H C00P 119.46(17) . . ?
C00X C00H C00B 118.3(2) . . ?
C00X C00H C00P 122.02(18) . . ?
C004 C00I H00I 120.4 . . ?
C00E C00I C004 119.22(18) . . ?
C00E C00I H00I 120.4 . . ?
C00A C00J C00Y 122.5(2) . . ?
C00R C00J C00A 118.18(19) . . ?
C00R C00J C00Y 119.29(19) . . ?
C00C C00K H00K 119.6 . . ?
C00M C00K C00C 120.75(18) . . ?
C00M C00K H00K 119.6 . . ?
C005 C00L H00L 120.0 . . ?
C00T C00L C005 120.1(2) . . ?
C00T C00L H00L 120.0 . . ?
C007 C00M C00K 120.22(18) . . ?
C007 C00M H00M 119.9 . . ?
C00K C00M H00M 119.9 . . ?
C00E C00N H00N 119.7 . . ?
C00O C00N C00E 120.59(19) . . ?
C00O C00N H00N 119.7 . . ?
C008 C00O H00O 119.4 . . ?
C00N C00O C008 121.12(19) . . ?
C00N C00O H00O 119.4 . . ?
C006 C00P C00H 109.97(15) . . ?
C006 C00P C011 106.92(19) . . ?
C006 C00P C012 112.2(2) . . ?
C00H C00P C011 107.20(19) . . ?
C012 C00P C00H 111.9(2) . . ?
C012 C00P C011 108.4(2) . . ?
C00G C00Q H00Q 120.6 . . ?
C00W C00Q C00G 118.8(2) . . ?
C00W C00Q H00Q 120.6 . . ?
C00J C00R H00R 118.8 . . ?
C00W C00R C00J 122.4(2) . . ?
C00W C00R H00R 118.8 . . ?
C00B C00S H00S 119.7 . . ?
C00Z C00S C00B 120.5(2) . . ?
C00Z C00S H00S 119.7 . . ?
C00L C00T H00T 119.8 . . ?
C00V C00T C00L 120.4(2) . . ?
C00V C00T H00T 119.8 . . ?
C006 C00U H00U 119.0 . . ?
C00V C00U C006 121.9(2) . . ?
C00V C00U H00U 119.0 . . ?
C00T C00V C00U 119.4(2) . . ?
C00T C00V H00V 120.3 . . ?
C00U C00V H00V 120.3 . . ?
C00Q C00W C00R 120.1(2) . . ?
C00Q C00W H00W 120.0 . . ?
C00R C00W H00W 120.0 . . ?
C00H C00X H00X 119.0 . . ?
C010 C00X C00H 122.0(2) . . ?
C010 C00X H00X 119.0 . . ?
C00J C00Y H00A 109.5 . . ?
C00J C00Y H00B 109.5 . . ?
C00J C00Y H00C 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
C00S C00Z H00Z 119.7 . . ?
C010 C00Z C00S 120.5(2) . . ?
C010 C00Z H00Z 119.7 . . ?
C00X C010 H010 120.4 . . ?
C00Z C010 C00X 119.1(2) . . ?
C00Z C010 H010 120.4 . . ?
C00P C011 H01A 109.5 . . ?
C00P C011 H01B 109.5 . . ?
C00P C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00P C012 H01D 109.5 . . ?
C00P C012 H01E 109.5 . . ?
C00P 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 C004 1.368(2) . ?
O001 C00G 1.375(2) . ?
O002 C009 1.223(2) . ?
N003 C005 1.406(2) . ?
N003 C007 1.438(2) . ?
N003 C00B 1.403(2) . ?
C004 C008 1.383(3) . ?
C004 C00I 1.393(3) . ?
C005 C006 1.398(2) . ?
C005 C00L 1.395(3) . ?
C006 C00P 1.514(3) . ?
C006 C00U 1.389(3) . ?
C007 C00F 1.383(3) . ?
C007 C00M 1.383(3) . ?
C008 C009 1.475(3) . ?
C008 C00O 1.398(3) . ?
C009 C00A 1.475(3) . ?
C00A C00G 1.399(3) . ?
C00A C00J 1.423(3) . ?
C00B C00H 1.397(3) . ?
C00B C00S 1.397(3) . ?
C00C C00D 1.392(3) . ?
C00C C00E 1.485(3) . ?
C00C C00K 1.393(3) . ?
C00D H00D 0.9300 . ?
C00D C00F 1.386(3) . ?
C00E C00I 1.387(3) . ?
C00E C00N 1.405(3) . ?
C00F H00F 0.9300 . ?
C00G C00Q 1.383(3) . ?
C00H C00P 1.524(3) . ?
C00H C00X 1.391(3) . ?
C00I H00I 0.9300 . ?
C00J C00R 1.385(3) . ?
C00J C00Y 1.499(3) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.384(3) . ?
C00L H00L 0.9300 . ?
C00L C00T 1.379(3) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00O 1.371(3) . ?
C00O H00O 0.9300 . ?
C00P C011 1.545(4) . ?
C00P C012 1.521(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00W 1.376(3) . ?
C00R H00R 0.9300 . ?
C00R C00W 1.382(3) . ?
C00S H00S 0.9300 . ?
C00S C00Z 1.378(3) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.374(3) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.378(3) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C010 1.380(4) . ?
C00Y H00A 0.9600 . ?
C00Y H00B 0.9600 . ?
C00Y H00C 0.9600 . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.371(4) . ?
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 . ?
