#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:33:41 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266182 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/04/1560482.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_1560482
loop_
_publ_author_name
'Huang, Quan'
'Guo, Qiang'
'Lan, Jingbo'
'Su, Rongchuan'
'Ran, You'
'Yang, Yudong'
'Bin, Zhengyang'
'You, Jingsong'
_publ_section_title
;
 Mechanically induced single-molecule white-light emission of
 excited-state intramolecular proton transfer (ESIPT) materials
;
_journal_issue                   5
_journal_name_full               'Materials Horizons'
_journal_page_first              1499
_journal_page_last               1508
_journal_paper_doi               10.1039/D0MH02032J
_journal_volume                  8
_journal_year                    2021
_chemical_formula_moiety         'C42 H32 N2 O2'
_chemical_formula_sum            'C42 H32 N2 O2'
_chemical_formula_weight         596.69
_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             2019-11-27
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2020-04-26 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                103.723(3)
_cell_angle_beta                 94.505(3)
_cell_angle_gamma                107.201(4)
_cell_formula_units_Z            2
_cell_length_a                   10.5918(4)
_cell_length_b                   11.6746(5)
_cell_length_c                   13.7260(5)
_cell_measurement_reflns_used    7026
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.7120
_cell_measurement_theta_min      4.1190
_cell_volume                     1554.74(12)
_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      150.00(10)
_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 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  33.00   1.00    1.00    --  -36.29  38.00  30.00   88
  2  ω    -53.00  31.00   1.00    1.00    --  -36.29  57.00 -90.00   84
  3  ω   -105.00 -17.00   1.00    1.00    --  -36.29 -38.00 120.00   88
  4  ω   -105.00 -17.00   1.00    1.00    --  -36.29 -38.00  30.00   88
  5  ω    -90.00  -2.00   1.00    1.00    --  -36.29 125.00 -90.00   88
  6  ω      1.00  75.00   1.00    1.00    --   36.29 -99.00  30.00   74
  7  ω     23.00  90.00   1.00    1.00    --   36.29-125.00-180.00   67
  8  ω     37.00 109.00   1.00    3.39    --  106.21 -94.00-120.00   72
  9  ω     37.00 109.00   1.00    3.39    --  106.21 -94.00 -30.00   72
 10  ω     38.00 124.00   1.00    3.39    --  106.21 -45.00-120.00   86
 11  ω    100.00 176.00   1.00    3.39    --  106.21 111.00 -30.00   76
 12  ω     37.00 109.00   1.00    3.39    --  106.21 -94.00   0.00   72
 13  ω     85.00 176.00   1.00    3.39    --  106.21  30.00 -60.00   91
 14  ω     36.00 113.00   1.00    3.39    --  106.21-111.00-180.00   77
 15  ω     88.00 173.00   1.00    3.39    --  106.21  61.00  60.00   85
 16  ω     89.00 175.00   1.00    3.39    --  106.21  45.00   0.00   86
 17  ω     38.00 124.00   1.00    3.39    --  106.21 -45.00 -30.00   86
 18  ω    100.00 176.00   1.00    3.39    --  106.21 111.00 -60.00   76
 19  ω     88.00 173.00   1.00    3.39    --  106.21  61.00  30.00   85
 20  ω     36.00 113.00   1.00    3.39    --  106.21-111.00 -60.00   77
 21  ω     57.00 150.00   1.00    3.39    --  106.21 178.00-150.00   93
 22  ω    -53.00  31.00   1.00    1.00    --  -36.29  57.00  90.00   84
 23  ω   -104.00 -20.00   1.00    1.00    --  -36.29 -57.00 -60.00   84
 24  ω   -104.00 -20.00   1.00    1.00    --  -36.29 -57.00-120.00   84
 25  ω    -55.00  33.00   1.00    1.00    --  -36.29  38.00-150.00   88
 26  ω     10.00 104.00   1.00    1.00    --   36.29  77.00   0.00   94
 27  ω     10.00 104.00   1.00    1.00    --   36.29  77.00-150.00   94
 28  ω     68.00 177.00   1.00    3.39    --  106.21  15.00-150.00  109
;
_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      0.1539781000
_diffrn_orient_matrix_UB_12      0.0465324000
_diffrn_orient_matrix_UB_13      0.0120413000
_diffrn_orient_matrix_UB_21      -0.0047619000
_diffrn_orient_matrix_UB_22      0.1146954000
_diffrn_orient_matrix_UB_23      -0.0352590000
_diffrn_orient_matrix_UB_31      0.0078497000
_diffrn_orient_matrix_UB_32      0.0728303000
_diffrn_orient_matrix_UB_33      0.1109586000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16949
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.890
_diffrn_reflns_theta_min         4.121
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44257
_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             628
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0568
_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)+(0.1042P)²+0.2534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1563
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5249
_reflns_number_total             5950
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0mh02032j2.cif
_cod_data_source_block           hq-wtpa-150k
_cod_depositor_comments
'Adding full bibliography for 1560481--1560482.cif.'
_cod_original_cell_volume        1554.74(11)
_cod_database_code               1560482
_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 99.98
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C006(H006), C00F(H00F), C00G(H00G), C00I(H00I), C00J(H00J),
 C00K(H00K), C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U),
 C00V(H00V), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C019(H019),
 C01A(H01A)
2.b Idealised Me refined as rotating group:
 C00N(H00A,H00B,H00C), C00S(H00D,H00E,H00H)
2.c Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2019-11-26
_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 2.192
_oxdiff_exptl_absorpt_empirical_full_min 0.760
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 0.32326(9) 0.15085(9) 0.17492(7) 0.0254(2) Uani 1 1 d . . . . .
O002 O -0.03347(11) 0.03356(12) 0.29159(9) 0.0419(3) Uani 1 1 d . . . . .
H002 H -0.0183 0.0153 0.2332 0.063 Uiso 1 1 calc GR . . . .
N003 N 0.10848(12) 0.03549(12) 0.14008(9) 0.0300(3) Uani 1 1 d . . . . .
N004 N 0.78982(14) 0.54292(13) 0.77815(10) 0.0352(3) Uani 1 1 d . . . . .
C005 C 0.36560(14) 0.06947(13) -0.09521(11) 0.0262(3) Uani 1 1 d . . . . .
H005 H 0.2772 0.0248 -0.1250 0.031 Uiso 1 1 calc R . . . .
C006 C 0.43738(15) 0.44329(14) 0.64979(11) 0.0288(3) Uani 1 1 d . . . . .
H006 H 0.3590 0.4610 0.6615 0.035 Uiso 1 1 calc R . . . .
C007 C 0.43541(15) 0.35296(14) 0.56215(11) 0.0272(3) Uani 1 1 d . . . . .
C008 C 0.20636(14) 0.11226(13) 0.21061(11) 0.0253(3) Uani 1 1 d . . . . .
C009 C 0.39961(14) 0.11675(13) 0.01060(11) 0.0257(3) Uani 1 1 d . . . . .
C00A C 0.59750(14) 0.15788(13) -0.11027(11) 0.0270(3) Uani 1 1 d . . . . .
C00B C 0.31171(14) 0.27645(14) 0.48956(11) 0.0268(3) Uani 1 1 d . . . . .
C00C C 0.44966(15) 0.04837(14) -0.26970(11) 0.0278(3) Uani 1 1 d . . . . .
C00D C 0.20143(14) 0.15551(13) 0.31777(11) 0.0256(3) Uani 1 1 d . . . . .
C00E C 0.46419(14) 0.08972(13) -0.15459(11) 0.0253(3) Uani 1 1 d . . . . .
C00F C 0.55325(16) 0.50752(14) 0.72004(11) 0.0305(3) Uani 1 1 d . . . . .
H00F H 0.5520 0.5688 0.7770 0.037 Uiso 1 1 calc R . . . .
C00G C 0.16416(15) 0.02113(14) 0.05174(11) 0.0295(3) Uani 1 1 d . . . . .
H00G H 0.1187 -0.0294 -0.0119 0.035 Uiso 1 1 calc R . . . .
C00H C 0.07999(15) 0.11297(15) 0.35353(12) 0.0304(3) Uani 1 1 d . . . . .
C00I C 0.53272(15) 0.18517(14) 0.05439(11) 0.0293(3) Uani 1 1 d . . . . .
H00I H 0.5549 0.2169 0.1246 0.035 Uiso 1 1 calc R . . . .
C00J C 0.63188(15) 0.20623(15) -0.00551(12) 0.0308(3) Uani 1 1 d . . . . .
H00J H 0.7201 0.2520 0.0239 0.037 Uiso 1 1 calc R . . . .
C00K C 0.31479(14) 0.23626(13) 0.38648(11) 0.0253(3) Uani 1 1 d . . . . .
H00K H 0.3948 0.2639 0.3624 0.030 Uiso 1 1 calc R . . . .
C00L C 0.67915(15) 0.16084(14) -0.19222(12) 0.0302(3) Uani 1 1 d . . . . .
C00M C 0.29426(14) 0.09160(13) 0.07220(10) 0.0252(3) Uani 1 1 d . . . . .
C00N C 0.36937(16) 0.11728(16) -0.31729(11) 0.0334(3) Uani 1 1 d . . . . .
H00A H 0.2797 0.0936 -0.3024 0.050 Uiso 1 1 calc GR . . . .
H00B H 0.3669 0.0956 -0.3896 0.050 Uiso 1 1 calc GR . . . .
H00C H 0.4114 0.2056 -0.2896 0.050 Uiso 1 1 calc GR . . . .
C00O C 0.67172(15) 0.48080(14) 0.70585(11) 0.0302(3) Uani 1 1 d . . . . .
C00P C 0.18867(16) 0.23400(16) 0.52308(11) 0.0322(3) Uani 1 1 d . . . . .
H00P H 0.1832 0.2607 0.5916 0.039 Uiso 1 1 calc R . . . .
C00Q C 0.55569(15) 0.32965(15) 0.54774(11) 0.0310(3) Uani 1 1 d . . . . .
H00Q H 0.5583 0.2715 0.4891 0.037 Uiso 1 1 calc R . . . .
C00R C 0.93688(16) 0.60202(15) 0.65782(13) 0.0356(4) Uani 1 1 d . . . . .
H00R H 0.8673 0.6153 0.6213 0.043 Uiso 1 1 calc R . . . .
C00S C 0.38264(17) -0.09228(15) -0.31271(12) 0.0362(4) Uani 1 1 d . . . . .
H00D H 0.4357 -0.1349 -0.2856 0.054 Uiso 1 1 calc GR . . . .
H00E H 0.3751 -0.1141 -0.3854 0.054 Uiso 1 1 calc GR . . . .
H00H H 0.2950 -0.1162 -0.2941 0.054 Uiso 1 1 calc GR . . . .
C00T C 0.68919(17) 0.49863(16) 0.92509(13) 0.0371(4) Uani 1 1 d . . . . .
H00T H 0.6342 0.4212 0.8846 0.045 Uiso 1 1 calc R . . . .
C00U C 0.07562(16) 0.15338(17) 0.45643(12) 0.0357(4) Uani 1 1 d . . . . .
H00U H -0.0042 0.1259 0.4808 0.043 Uiso 1 1 calc R . . . .
C00V C 1.02235(17) 0.54529(16) 0.79981(13) 0.0389(4) Uani 1 1 d . . . . .
H00V H 1.0105 0.5196 0.8586 0.047 Uiso 1 1 calc R . . . .
C00W C 0.78171(16) 0.57683(15) 0.88311(12) 0.0321(3) Uani 1 1 d . . . . .
C00X C 0.59543(16) 0.09305(14) -0.28451(12) 0.0304(3) Uani 1 1 d . . . . .
C00Y C 0.91696(16) 0.56415(14) 0.74536(12) 0.0326(3) Uani 1 1 d . . . . .
C00Z C 0.67081(15) 0.39093(15) 0.61863(12) 0.0335(3) Uani 1 1 d . . . . .
H00Z H 0.7487 0.3717 0.6078 0.040 Uiso 1 1 calc R . . . .
C010 C 0.86554(17) 0.69118(15) 0.94608(13) 0.0370(4) Uani 1 1 d . . . . .
H010 H 0.9286 0.7441 0.9193 0.044 Uiso 1 1 calc R . . . .
C011 C 0.85537(19) 0.72630(16) 1.04801(13) 0.0426(4) Uani 1 1 d . . . . .
H011 H 0.9126 0.8022 1.0894 0.051 Uiso 1 1 calc R . . . .
C012 C 1.05933(18) 0.62033(17) 0.62421(15) 0.0414(4) Uani 1 1 d . . . . .
H012 H 1.0713 0.6451 0.5651 0.050 Uiso 1 1 calc R . . . .
C013 C 0.64880(18) 0.07527(17) -0.37357(13) 0.0393(4) Uani 1 1 d . . . . .
H013 H 0.5939 0.0283 -0.4350 0.047 Uiso 1 1 calc R . . . .
C014 C 0.81577(16) 0.21598(17) -0.18890(14) 0.0386(4) Uani 1 1 d . . . . .
H014 H 0.8710 0.2630 -0.1276 0.046 Uiso 1 1 calc R . . . .
C015 C 1.14508(17) 0.56496(17) 0.76591(15) 0.0434(4) Uani 1 1 d . . . . .
H015 H 1.2154 0.5531 0.8027 0.052 Uiso 1 1 calc R . . . .
C016 C 1.16403(18) 0.60187(17) 0.67830(16) 0.0445(4) Uani 1 1 d . . . . .
H016 H 1.2463 0.6142 0.6558 0.053 Uiso 1 1 calc R . . . .
C017 C 0.86772(18) 0.19935(19) -0.27872(16) 0.0451(4) Uani 1 1 d . . . . .
H017 H 0.9588 0.2360 -0.2779 0.054 Uiso 1 1 calc R . . . .
C018 C 0.7609(2) 0.64955(19) 1.08888(13) 0.0437(4) Uani 1 1 d . . . . .
H018 H 0.7528 0.6743 1.1570 0.052 Uiso 1 1 calc R . . . .
C019 C 0.67857(19) 0.53551(18) 1.02692(14) 0.0428(4) Uani 1 1 d . . . . .
H019 H 0.6154 0.4831 1.0539 0.051 Uiso 1 1 calc R . . . .
C01A C 0.78529(19) 0.1285(2) -0.36999(15) 0.0471(5) Uani 1 1 d . . . . .
H01A H 0.8220 0.1166 -0.4294 0.057 Uiso 1 1 calc R . . . .
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
C008 O001 C00M 105.10(11) . . ?
C00H O002 H002 109.5 . . ?
C008 N003 C00G 105.00(12) . . ?
C00O N004 C00W 120.09(13) . . ?
C00O N004 C00Y 119.60(13) . . ?
C00W N004 C00Y 120.20(13) . . ?
C009 C005 H005 120.3 . . ?
C00E C005 H005 120.3 . . ?
C00E C005 C009 119.33(13) . . ?
C007 C006 H006 119.1 . . ?
C00F C006 H006 119.1 . . ?
C00F C006 C007 121.72(14) . . ?
C006 C007 C00B 123.06(14) . . ?
C006 C007 C00Q 117.08(14) . . ?
C00Q C007 C00B 119.71(13) . . ?
O001 C008 C00D 119.86(12) . . ?
N003 C008 O001 113.07(12) . . ?
N003 C008 C00D 127.07(13) . . ?
C005 C009 C00M 118.44(13) . . ?
C00I C009 C005 119.79(13) . . ?
C00I C009 C00M 121.77(13) . . ?
C00E C00A C00L 107.97(13) . . ?
C00J C00A C00E 120.42(13) . . ?
C00J C00A C00L 131.59(14) . . ?
C00K C00B C007 121.08(13) . . ?
C00K C00B C00P 117.42(14) . . ?
C00P C00B C007 121.33(13) . . ?
C00E C00C C00N 110.10(12) . . ?
C00E C00C C00S 112.29(12) . . ?
C00E C00C C00X 100.89(12) . . ?
C00S C00C C00N 109.74(13) . . ?
C00X C00C C00N 110.27(12) . . ?
C00X C00C C00S 113.27(13) . . ?
C00H C00D C008 119.01(13) . . ?
C00K C00D C008 121.58(13) . . ?
C00K C00D C00H 119.40(13) . . ?
C005 C00E C00A 120.63(13) . . ?
C005 C00E C00C 128.06(13) . . ?
C00A C00E C00C 111.30(12) . . ?
C006 C00F H00F 119.8 . . ?
C006 C00F C00O 120.48(14) . . ?
C00O C00F H00F 119.8 . . ?
N003 C00G H00G 125.2 . . ?
C00M C00G N003 109.57(13) . . ?
C00M C00G H00G 125.2 . . ?
O002 C00H C00D 122.67(14) . . ?
O002 C00H C00U 118.32(13) . . ?
C00U C00H C00D 119.02(14) . . ?
C009 C00I H00I 119.6 . . ?
C00J C00I C009 120.85(13) . . ?
C00J C00I H00I 119.6 . . ?
C00A C00J H00J 120.5 . . ?
C00I C00J C00A 118.96(14) . . ?
C00I C00J H00J 120.5 . . ?
C00B C00K C00D 122.03(13) . . ?
C00B C00K H00K 119.0 . . ?
C00D C00K H00K 119.0 . . ?
C00X C00L C00A 108.40(13) . . ?
C014 C00L C00A 130.84(16) . . ?
C014 C00L C00X 120.76(15) . . ?
O001 C00M C009 118.67(12) . . ?
C00G C00M O001 107.25(12) . . ?
C00G C00M C009 134.06(14) . . ?
C00C C00N H00A 109.5 . . ?
C00C C00N H00B 109.5 . . ?
C00C C00N H00C 109.5 . . ?
H00A C00N H00B 109.5 . . ?
H00A C00N H00C 109.5 . . ?
H00B C00N H00C 109.5 . . ?
C00F C00O N004 121.22(14) . . ?
C00Z C00O N004 120.55(14) . . ?
C00Z C00O C00F 118.22(14) . . ?
C00B C00P H00P 119.3 . . ?
C00U C00P C00B 121.42(14) . . ?
C00U C00P H00P 119.3 . . ?
C007 C00Q H00Q 119.2 . . ?
C00Z C00Q C007 121.59(14) . . ?
C00Z C00Q H00Q 119.2 . . ?
C00Y C00R H00R 119.7 . . ?
C012 C00R H00R 119.7 . . ?
C012 C00R C00Y 120.68(16) . . ?
C00C C00S H00D 109.5 . . ?
C00C C00S H00E 109.5 . . ?
C00C C00S H00H 109.5 . . ?
H00D C00S H00E 109.5 . . ?
H00D C00S H00H 109.5 . . ?
H00E C00S H00H 109.5 . . ?
C00W C00T H00T 119.8 . . ?
C019 C00T H00T 119.8 . . ?
C019 C00T C00W 120.34(16) . . ?
C00H C00U H00U 119.7 . . ?
C00P C00U C00H 120.70(14) . . ?
C00P C00U H00U 119.7 . . ?
C00Y C00V H00V 120.1 . . ?
C015 C00V H00V 120.1 . . ?
C015 C00V C00Y 119.75(17) . . ?
C00T C00W N004 121.06(14) . . ?
C00T C00W C010 118.73(15) . . ?
C010 C00W N004 120.20(15) . . ?
C00L C00X C00C 111.17(13) . . ?
C013 C00X C00C 128.74(15) . . ?
C013 C00X C00L 120.09(15) . . ?
C00R C00Y N004 120.29(15) . . ?
C00R C00Y C00V 119.11(16) . . ?
C00V C00Y N004 120.59(16) . . ?
C00O C00Z H00Z 119.6 . . ?
C00Q C00Z C00O 120.87(14) . . ?
C00Q C00Z H00Z 119.6 . . ?
C00W C010 H010 119.8 . . ?
C011 C010 C00W 120.43(16) . . ?
C011 C010 H010 119.8 . . ?
C010 C011 H011 119.7 . . ?
C010 C011 C018 120.63(16) . . ?
C018 C011 H011 119.7 . . ?
C00R C012 H012 119.9 . . ?
C016 C012 C00R 120.25(17) . . ?
C016 C012 H012 119.9 . . ?
C00X C013 H013 120.5 . . ?
C00X C013 C01A 119.08(17) . . ?
C01A C013 H013 120.5 . . ?
C00L C014 H014 120.7 . . ?
C017 C014 C00L 118.61(17) . . ?
C017 C014 H014 120.7 . . ?
C00V C015 H015 119.6 . . ?
C016 C015 C00V 120.87(17) . . ?
C016 C015 H015 119.6 . . ?
C012 C016 H016 120.3 . . ?
C015 C016 C012 119.35(17) . . ?
C015 C016 H016 120.3 . . ?
C014 C017 H017 119.7 . . ?
C014 C017 C01A 120.64(16) . . ?
C01A C017 H017 119.7 . . ?
C011 C018 H018 120.5 . . ?
C011 C018 C019 119.09(16) . . ?
C019 C018 H018 120.5 . . ?
C00T C019 H019 119.6 . . ?
C018 C019 C00T 120.75(17) . . ?
C018 C019 H019 119.6 . . ?
C013 C01A C017 120.76(16) . . ?
C013 C01A H01A 119.6 . . ?
C017 C01A H01A 119.6 . . ?
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 1.3587(16) . ?
O001 C00M 1.3800(17) . ?
O002 H002 0.8200 . ?
O002 C00H 1.3539(19) . ?
N003 C008 1.3025(19) . ?
N003 C00G 1.3858(19) . ?
N004 C00O 1.4151(19) . ?
N004 C00W 1.417(2) . ?
N004 C00Y 1.424(2) . ?
C005 H005 0.9300 . ?
C005 C009 1.401(2) . ?
C005 C00E 1.375(2) . ?
C006 H006 0.9300 . ?
C006 C007 1.393(2) . ?
C006 C00F 1.387(2) . ?
C007 C00B 1.479(2) . ?
C007 C00Q 1.398(2) . ?
C008 C00D 1.448(2) . ?
C009 C00I 1.400(2) . ?
C009 C00M 1.455(2) . ?
C00A C00E 1.403(2) . ?
C00A C00J 1.389(2) . ?
C00A C00L 1.472(2) . ?
C00B C00K 1.387(2) . ?
C00B C00P 1.406(2) . ?
C00C C00E 1.5196(19) . ?
C00C C00N 1.538(2) . ?
C00C C00S 1.528(2) . ?
C00C C00X 1.523(2) . ?
C00D C00H 1.407(2) . ?
C00D C00K 1.397(2) . ?
C00F H00F 0.9300 . ?
C00F C00O 1.397(2) . ?
C00G H00G 0.9300 . ?
C00G C00M 1.347(2) . ?
C00H C00U 1.388(2) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.385(2) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00L C00X 1.397(2) . ?
C00L C014 1.391(2) . ?
C00N H00A 0.9600 . ?
C00N H00B 0.9600 . ?
C00N H00C 0.9600 . ?
C00O C00Z 1.389(2) . ?
C00P H00P 0.9300 . ?
C00P C00U 1.382(2) . ?
C00Q H00Q 0.9300 . ?
C00Q C00Z 1.383(2) . ?
C00R H00R 0.9300 . ?
C00R C00Y 1.386(2) . ?
C00R C012 1.385(2) . ?
C00S H00D 0.9600 . ?
C00S H00E 0.9600 . ?
C00S H00H 0.9600 . ?
C00T H00T 0.9300 . ?
C00T C00W 1.391(2) . ?
C00T C019 1.385(2) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00Y 1.395(2) . ?
C00V C015 1.389(3) . ?
C00W C010 1.396(2) . ?
C00X C013 1.384(2) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C011 1.384(2) . ?
C011 H011 0.9300 . ?
C011 C018 1.384(3) . ?
C012 H012 0.9300 . ?
C012 C016 1.384(3) . ?
C013 H013 0.9300 . ?
C013 C01A 1.386(3) . ?
C014 H014 0.9300 . ?
C014 C017 1.384(3) . ?
C015 H015 0.9300 . ?
C015 C016 1.380(3) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C017 C01A 1.388(3) . ?
C018 H018 0.9300 . ?
C018 C019 1.384(3) . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
