#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:12:11 +0300 (Sun, 06 Sep 2020) $
#$Revision: 255950 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/67/7126760.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_7126760
loop_
_publ_author_name
'Liang, Qingxin'
'Xu, Jingyi'
'Xue, Jie'
'Qiao, Juan'
_publ_section_title
;
 Near-infrared-II thermally activated delayed fluorescence organic
 light-emitting diodes.
;
_journal_issue                   63
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8988
_journal_page_last               8991
_journal_paper_doi               10.1039/d0cc02695f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C36 H19 N7'
_chemical_formula_sum            'C36 H19 N7'
_chemical_formula_weight         549.58
_chemical_name_systematic        TPAAZ
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2020-04-10 deposited with the CCDC.	2020-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.3890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.74710(10)
_cell_length_b                   10.06530(10)
_cell_length_c                   50.8287(5)
_cell_measurement_reflns_used    9577
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.4940
_cell_measurement_theta_min      4.1410
_cell_volume                     5482.16(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_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_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4273
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -22.00   0.30    1.50    --  -40.81 -38.00  90.00  270
  2  ω   -111.00 -15.90   0.30    1.50    --  -40.81 -38.00-180.00  317
  3  ω     17.80 118.00   0.30    2.00    --   89.35 -30.00 -60.00  334
  4  ω     93.00 150.00   0.30    2.00    --   89.35  45.00-150.00  190
  5  ω    122.80 163.00   0.30    2.00    --   89.35 125.00-120.00  134
  6  ω     57.00 129.00   0.30    2.00    --   89.35  77.00 150.00  240
  7  ω     57.00 114.00   0.30    2.00    --   89.35 -61.00 120.00  190
  8  ω     65.00 156.20   0.30    2.00    --   89.35  45.00 120.00  304
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0150368000
_diffrn_orient_matrix_UB_12      -0.1135140000
_diffrn_orient_matrix_UB_13      -0.0203394000
_diffrn_orient_matrix_UB_21      0.0974344000
_diffrn_orient_matrix_UB_22      0.0665095000
_diffrn_orient_matrix_UB_23      -0.0164023000
_diffrn_orient_matrix_UB_31      0.1045792000
_diffrn_orient_matrix_UB_32      -0.0782253000
_diffrn_orient_matrix_UB_33      0.0155506000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            20679
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        65.792
_diffrn_reflns_theta_max         65.792
_diffrn_reflns_theta_min         3.488
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.061
_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     775
_refine_ls_number_reflns         9294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0439
_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)+(0.0612P)²+0.6640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7782
_reflns_number_total             9294
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02695f2.cif
_cod_data_source_block           20170704xuejie-tpadcaz
_cod_depositor_comments          'Adding full bibliography for 7126760.cif.'
_cod_database_code               7126760
_shelx_shelxl_version_number     2014/7
_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     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C01A(H01A),
 C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01L(H01L),
 C01R(H01R), C01S(H01S), C01U(H01U), C01W(H01W), C01X(H01X), C01Z(H01Z),
 C020(H020), C021(H021), C022(H022), C023(H023), C024(H024), C026(H026),
 C027(H027), C028(H028), C029(H029), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02E(H02E)
;
_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 1.433
_oxdiff_exptl_absorpt_empirical_full_min 0.795
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
N001 N 0.93639(10) 0.24529(11) 0.51545(2) 0.0406(3) Uani 1 1 d . . . . .
N002 N 0.83690(11) 0.50588(11) 0.49995(2) 0.0443(3) Uani 1 1 d . . . . .
N003 N 0.95195(11) 0.31584(12) 0.55885(2) 0.0436(3) Uani 1 1 d . . . . .
N004 N 0.41042(11) 0.94053(12) 0.54980(2) 0.0452(3) Uani 1 1 d . . . . .
N005 N 0.85748(11) 0.56839(12) 0.54342(2) 0.0460(3) Uani 1 1 d . . . . .
N006 N 0.47733(11) 0.88727(13) 0.59246(2) 0.0490(3) Uani 1 1 d . . . . .
N007 N 0.48383(11) 0.67648(12) 0.53340(2) 0.0461(3) Uani 1 1 d . . . . .
N008 N 0.55059(12) 0.63171(13) 0.57675(2) 0.0520(3) Uani 1 1 d . . . . .
N009 N 0.19064(14) 0.91283(15) 0.32614(2) 0.0629(4) Uani 1 1 d . . . . .
N00A N 0.70249(15) -0.16903(14) 0.31900(2) 0.0647(4) Uani 1 1 d . . . . .
C00B C 0.89809(12) 0.19734(14) 0.46735(3) 0.0396(3) Uani 1 1 d . . . . .
C00C C 0.91981(12) 0.34452(13) 0.53330(3) 0.0390(3) Uani 1 1 d . . . . .
C00D C 0.90111(12) 0.27811(13) 0.49101(3) 0.0384(3) Uani 1 1 d . . . . .
C00E C 0.31298(12) 0.91591(14) 0.45474(3) 0.0422(3) Uani 1 1 d . . . . .
C00F C 0.84808(12) 0.27849(14) 0.44633(3) 0.0398(3) Uani 1 1 d . . . . .
C00G C 0.35182(12) 0.88206(13) 0.48080(3) 0.0406(3) Uani 1 1 d . . . . .
C00H C 0.81205(13) 0.03185(15) 0.38999(3) 0.0463(3) Uani 1 1 d . . . . .
C00I C 0.85105(12) 0.40969(13) 0.48337(3) 0.0406(3) Uani 1 1 d . . . . .
C00J C 0.87131(12) 0.47211(13) 0.52563(3) 0.0406(3) Uani 1 1 d . . . . .
C00K C 0.40613(12) 0.75810(14) 0.48852(3) 0.0422(3) Uani 1 1 d . . . . .
C00L C 0.34360(12) 0.96921(14) 0.50238(3) 0.0422(3) Uani 1 1 d . . . . .
C00M C 0.46294(12) 0.84867(14) 0.56711(3) 0.0431(3) Uani 1 1 d . . . . .
C00N C 0.93474(13) 0.41177(14) 0.57610(3) 0.0438(3) Uani 1 1 d . . . . .
C00O C 0.92543(13) 0.06696(14) 0.46208(3) 0.0429(3) Uani 1 1 d . . . . .
H00O H 0.9608 0.0116 0.4753 0.051 Uiso 1 1 calc R . . . .
C00P C 0.88878(13) 0.53786(14) 0.56832(3) 0.0448(3) Uani 1 1 d . . . . .
C00Q C 0.49900(13) 0.71918(14) 0.55905(3) 0.0439(3) Uani 1 1 d . . . . .
C00R C 0.82360(12) 0.23472(14) 0.42026(3) 0.0413(3) Uani 1 1 d . . . . .
C00S C 0.39624(12) 0.89828(14) 0.52559(3) 0.0414(3) Uani 1 1 d . . . . .
C00T C 0.43400(12) 0.76580(14) 0.51705(3) 0.0415(3) Uani 1 1 d . . . . .
C00U C 0.81968(13) 0.40841(14) 0.45479(3) 0.0419(3) Uani 1 1 d . . . . .
C00V C 0.33156(13) 0.81796(15) 0.43487(3) 0.0445(3) Uani 1 1 d . . . . .
C00W C 0.84738(12) 0.09646(15) 0.41544(3) 0.0433(3) Uani 1 1 d . . . . .
C00X C 0.83513(14) 0.08570(17) 0.36546(3) 0.0501(4) Uani 1 1 d . . . . .
H00X H 0.8753 0.1674 0.3649 0.060 Uiso 1 1 calc R . . . .
C00Y C 0.29412(13) 0.84233(15) 0.40674(3) 0.0464(3) Uani 1 1 d . . . . .
C00Z C 0.38664(14) 0.69778(15) 0.44296(3) 0.0492(3) Uani 1 1 d . . . . .
H00Z H 0.3994 0.6347 0.4301 0.059 Uiso 1 1 calc R . . . .
C010 C 0.75075(15) -0.09051(16) 0.38974(3) 0.0525(4) Uani 1 1 d . . . . .
H010 H 0.7343 -0.1294 0.4057 0.063 Uiso 1 1 calc R . . . .
C011 C 0.77079(13) 0.33146(16) 0.40242(3) 0.0484(3) Uani 1 1 d . . . . .
H011 H 0.7523 0.3085 0.3848 0.058 Uiso 1 1 calc R . . . .
C012 C 0.89865(13) 0.01983(15) 0.43639(3) 0.0458(3) Uani 1 1 d . . . . .
H012 H 0.9163 -0.0688 0.4331 0.055 Uiso 1 1 calc R . . . .
C013 C 0.42411(14) 0.66557(15) 0.46926(3) 0.0484(3) Uani 1 1 d . . . . .
H013 H 0.4602 0.5837 0.4736 0.058 Uiso 1 1 calc R . . . .
C014 C 0.18026(14) 0.90154(16) 0.39846(3) 0.0508(4) Uani 1 1 d . . . . .
H014 H 0.1264 0.9266 0.4110 0.061 Uiso 1 1 calc R . . . .
C015 C 0.26546(13) 1.04701(15) 0.45125(3) 0.0486(3) Uani 1 1 d . . . . .
H015 H 0.2400 1.0766 0.4344 0.058 Uiso 1 1 calc R . . . .
C016 C 0.29460(14) 1.09403(14) 0.49828(3) 0.0491(3) Uani 1 1 d . . . . .
H016 H 0.2870 1.1523 0.5123 0.059 Uiso 1 1 calc R . . . .
C017 C 0.76882(14) 0.49926(16) 0.43694(3) 0.0512(4) Uani 1 1 d . . . . .
H017 H 0.7498 0.5850 0.4421 0.061 Uiso 1 1 calc R . . . .
C018 C 0.22470(15) 0.88861(16) 0.35297(3) 0.0526(4) Uani 1 1 d . . . . .
C019 C 0.52534(13) 0.79885(17) 0.60948(3) 0.0503(4) Uani 1 1 d . . . . .
C01A C 0.74632(15) 0.45862(16) 0.41057(3) 0.0538(4) Uani 1 1 d . . . . .
H01A H 0.7137 0.5198 0.3982 0.065 Uiso 1 1 calc R . . . .
C01B C 0.56281(14) 0.67157(16) 0.60158(3) 0.0524(4) Uani 1 1 d . . . . .
N01C N 0.86763(17) 0.72681(17) 0.60205(3) 0.0800(5) Uani 1 1 d . . . . .
C01D C 0.12429(15) 1.02912(18) 0.31763(3) 0.0566(4) Uani 1 1 d . . . . .
C01E C 0.25645(14) 1.13088(15) 0.47233(3) 0.0530(4) Uani 1 1 d . . . . .
H01E H 0.2237 1.2155 0.4693 0.064 Uiso 1 1 calc R . . . .
C01F C 0.37087(15) 0.80564(17) 0.38712(3) 0.0553(4) Uani 1 1 d . . . . .
H01F H 0.4467 0.7645 0.3919 0.066 Uiso 1 1 calc R . . . .
C01G C 0.33787(16) 0.82843(18) 0.36088(3) 0.0591(4) Uani 1 1 d . . . . .
H01G H 0.3917 0.8034 0.3483 0.071 Uiso 1 1 calc R . . . .
C01H C 0.14583(15) 0.92365(17) 0.37234(3) 0.0552(4) Uani 1 1 d . . . . .
H01H H 0.0690 0.9625 0.3675 0.066 Uiso 1 1 calc R . . . .
C01I C 0.71410(16) -0.15519(17) 0.36671(3) 0.0572(4) Uani 1 1 d . . . . .
H01I H 0.6724 -0.2359 0.3673 0.069 Uiso 1 1 calc R . . . .
C01J C 0.87697(15) 0.64307(16) 0.58736(3) 0.0542(4) Uani 1 1 d . . . . .
C01K C 0.73868(15) -0.10133(17) 0.34230(3) 0.0531(4) Uani 1 1 d . . . . .
C01L C 0.79993(15) 0.02103(17) 0.34219(3) 0.0543(4) Uani 1 1 d . . . . .
H01L H 0.8172 0.0593 0.3262 0.065 Uiso 1 1 calc R . . . .
C01M C 0.68527(17) -0.10258(18) 0.29426(3) 0.0609(4) Uani 1 1 d . . . . .
C01N C 0.68856(17) -0.31054(17) 0.31945(3) 0.0584(4) Uani 1 1 d . . . . .
C01O C 0.22437(16) 0.81942(18) 0.30680(3) 0.0595(4) Uani 1 1 d . . . . .
C01P C 0.96471(16) 0.38714(17) 0.60384(3) 0.0564(4) Uani 1 1 d . . . . .
C01Q C 0.53544(16) 0.83409(19) 0.63709(3) 0.0608(4) Uani 1 1 d . . . . .
C01R C 0.78631(19) -0.3888(2) 0.32941(3) 0.0704(5) Uani 1 1 d . . . . .
H01R H 0.8615 -0.3497 0.3355 0.084 Uiso 1 1 calc R . . . .
C01S C 0.04313(16) 1.0258(2) 0.29503(3) 0.0669(5) Uani 1 1 d . . . . .
H01S H 0.0297 0.9467 0.2858 0.080 Uiso 1 1 calc R . . . .
N01T N 0.98435(18) 0.3777(2) 0.62596(3) 0.0882(5) Uani 1 1 d . . . . .
C01U C 0.14003(17) 1.14739(18) 0.33135(4) 0.0653(4) Uani 1 1 d . . . . .
H01U H 0.1931 1.1506 0.3467 0.078 Uiso 1 1 calc R . . . .
N01V N 0.54310(18) 0.8557(2) 0.65901(3) 0.0897(5) Uani 1 1 d . . . . .
C01W C 0.28640(19) 0.8623(2) 0.28549(3) 0.0740(5) Uani 1 1 d . . . . .
H01W H 0.3092 0.9511 0.2842 0.089 Uiso 1 1 calc R . . . .
C01X C 0.7729(2) -0.5244(2) 0.33044(4) 0.0835(6) Uani 1 1 d . . . . .
H01X H 0.8388 -0.5767 0.3374 0.100 Uiso 1 1 calc R . . . .
C01Y C 0.6176(2) 0.5800(2) 0.62108(3) 0.0717(5) Uani 1 1 d . . . . .
C01Z C -0.0006(2) 1.2574(2) 0.29993(4) 0.0847(6) Uani 1 1 d . . . . .
H01Z H -0.0417 1.3342 0.2939 0.102 Uiso 1 1 calc R . . . .
C020 C 0.1948(2) 0.6871(2) 0.30895(4) 0.0779(5) Uani 1 1 d . . . . .
H020 H 0.1546 0.6574 0.3234 0.093 Uiso 1 1 calc R . . . .
C021 C 0.6089(2) 0.0058(2) 0.29100(4) 0.0822(6) Uani 1 1 d . . . . .
H021 H 0.5686 0.0391 0.3052 0.099 Uiso 1 1 calc R . . . .
C022 C -0.01784(18) 1.1408(3) 0.28632(4) 0.0799(6) Uani 1 1 d . . . . .
H022 H -0.0712 1.1387 0.2710 0.096 Uiso 1 1 calc R . . . .
C023 C 0.0779(2) 1.2604(2) 0.32253(4) 0.0791(6) Uani 1 1 d . . . . .
H023 H 0.0891 1.3392 0.3319 0.095 Uiso 1 1 calc R . . . .
C024 C 0.57877(19) -0.3688(2) 0.31020(4) 0.0787(5) Uani 1 1 d . . . . .
H024 H 0.5126 -0.3167 0.3033 0.094 Uiso 1 1 calc R . . . .
N025 N 0.6608(2) 0.5113(2) 0.63692(4) 0.1152(8) Uani 1 1 d . . . . .
C026 C 0.7433(2) -0.1492(2) 0.27308(4) 0.0898(7) Uani 1 1 d . . . . .
H026 H 0.7966 -0.2218 0.2752 0.108 Uiso 1 1 calc R . . . .
C027 C 0.6636(3) -0.5826(2) 0.32136(5) 0.0940(7) Uani 1 1 d . . . . .
H027 H 0.6548 -0.6744 0.3221 0.113 Uiso 1 1 calc R . . . .
C028 C 0.3143(2) 0.7734(3) 0.26626(4) 0.0948(7) Uani 1 1 d . . . . .
H028 H 0.3548 0.8027 0.2518 0.114 Uiso 1 1 calc R . . . .
C029 C 0.2831(3) 0.6422(3) 0.26821(5) 0.1014(8) Uani 1 1 d . . . . .
H029 H 0.3013 0.5829 0.2550 0.122 Uiso 1 1 calc R . . . .
C02A C 0.5666(2) -0.5056(3) 0.31112(5) 0.0980(7) Uani 1 1 d . . . . .
H02A H 0.4923 -0.5455 0.3048 0.118 Uiso 1 1 calc R . . . .
C02B C 0.2249(2) 0.5981(3) 0.28968(5) 0.0978(7) Uani 1 1 d . . . . .
H02B H 0.2058 0.5085 0.2913 0.117 Uiso 1 1 calc R . . . .
C02C C 0.7240(4) -0.0908(3) 0.24894(5) 0.1242(12) Uani 1 1 d . . . . .
H02C H 0.7623 -0.1255 0.2346 0.149 Uiso 1 1 calc R . . . .
C02D C 0.6511(4) 0.0153(3) 0.24568(5) 0.1333(14) Uani 1 1 d . . . . .
H02D H 0.6401 0.0557 0.2292 0.160 Uiso 1 1 calc R . . . .
C02E C 0.5920(3) 0.0656(3) 0.26638(5) 0.1191(10) Uani 1 1 d . . . . .
H02E H 0.5407 0.1396 0.2640 0.143 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'
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
C00D N001 C00C 113.59(11) . . ?
C00I N002 C00J 113.33(12) . . ?
C00N N003 C00C 116.24(12) . . ?
C00S N004 C00M 113.60(12) . . ?
C00P N005 C00J 116.40(12) . . ?
C019 N006 C00M 116.40(13) . . ?
C00T N007 C00Q 113.65(12) . . ?
C01B N008 C00Q 116.43(13) . . ?
C018 N009 C01D 121.72(13) . . ?
C018 N009 C01O 119.54(13) . . ?
C01D N009 C01O 118.73(12) . . ?
C01K N00A C01M 121.94(14) . . ?
C01K N00A C01N 119.65(13) . . ?
C01M N00A C01N 118.31(13) . . ?
C00F C00B C00D 106.58(12) . . ?
C00O C00B C00D 134.81(12) . . ?
C00O C00B C00F 118.51(12) . . ?
N001 C00C C00J 122.54(12) . . ?
N003 C00C N001 116.40(12) . . ?
N003 C00C C00J 121.06(12) . . ?
N001 C00D C00B 129.06(12) . . ?
N001 C00D C00I 123.36(12) . . ?
C00B C00D C00I 107.54(11) . . ?
C00G C00E C00V 116.79(12) . . ?
C00G C00E C015 114.99(13) . . ?
C015 C00E C00V 128.14(13) . . ?
C00R C00F C00B 124.34(13) . . ?
C00R C00F C00U 123.21(13) . . ?
C00U C00F C00B 112.38(12) . . ?
C00E C00G C00K 124.18(13) . . ?
C00E C00G C00L 123.48(13) . . ?
C00L C00G C00K 112.33(12) . . ?
C00X C00H C00W 124.12(14) . . ?
C010 C00H C00W 119.16(13) . . ?
C010 C00H C00X 116.72(13) . . ?
N002 C00I C00D 123.91(12) . . ?
N002 C00I C00U 128.28(12) . . ?
C00U C00I C00D 107.80(11) . . ?
N002 C00J C00C 123.25(12) . . ?
N005 C00J N002 115.25(12) . . ?
N005 C00J C00C 121.49(12) . . ?
C00G C00K C00T 106.06(12) . . ?
C013 C00K C00G 118.39(13) . . ?
C013 C00K C00T 135.51(13) . . ?
C00G C00L C00S 106.33(12) . . ?
C016 C00L C00G 119.78(13) . . ?
C016 C00L C00S 133.87(14) . . ?
N004 C00M C00Q 122.69(13) . . ?
N006 C00M N004 115.65(13) . . ?
N006 C00M C00Q 121.66(13) . . ?
N003 C00N C00P 122.28(12) . . ?
N003 C00N C01P 119.25(13) . . ?
C00P C00N C01P 118.47(13) . . ?
C00B C00O H00O 120.9 . . ?
C00B C00O C012 118.27(13) . . ?
C012 C00O H00O 120.9 . . ?
N005 C00P C00N 122.50(13) . . ?
N005 C00P C01J 116.22(13) . . ?
C00N C00P C01J 121.25(13) . . ?
N007 C00Q C00M 122.92(13) . . ?
N008 C00Q N007 116.30(13) . . ?
N008 C00Q C00M 120.78(13) . . ?
C00F C00R C00W 116.21(12) . . ?
C00F C00R C011 115.17(13) . . ?
C011 C00R C00W 128.48(13) . . ?
N004 C00S C00L 128.08(13) . . ?
N004 C00S C00T 124.18(13) . . ?
C00L C00S C00T 107.73(12) . . ?
N007 C00T C00K 129.50(13) . . ?
N007 C00T C00S 122.96(13) . . ?
C00K C00T C00S 107.54(11) . . ?
C00F C00U C00I 105.69(11) . . ?
C017 C00U C00F 119.89(13) . . ?
C017 C00U C00I 134.37(14) . . ?
C00E C00V C00Y 121.66(13) . . ?
C00Z C00V C00E 117.83(13) . . ?
C00Z C00V C00Y 120.51(13) . . ?
C00R C00W C00H 122.65(13) . . ?
C012 C00W C00H 119.18(13) . . ?
C012 C00W C00R 118.04(12) . . ?
C00H C00X H00X 119.1 . . ?
C01L C00X C00H 121.76(15) . . ?
C01L C00X H00X 119.1 . . ?
C014 C00Y C00V 122.02(13) . . ?
C01F C00Y C00V 121.17(13) . . ?
C01F C00Y C014 116.81(13) . . ?
C00V C00Z H00Z 117.8 . . ?
C00V C00Z C013 124.41(14) . . ?
C013 C00Z H00Z 117.8 . . ?
C00H C010 H010 119.0 . . ?
C01I C010 C00H 122.07(14) . . ?
C01I C010 H010 119.0 . . ?
C00R C011 H011 119.3 . . ?
C01A C011 C00R 121.45(13) . . ?
C01A C011 H011 119.3 . . ?
C00O C012 H012 117.7 . . ?
C00W C012 C00O 124.53(14) . . ?
C00W C012 H012 117.7 . . ?
C00K C013 C00Z 118.39(13) . . ?
C00K C013 H013 120.8 . . ?
C00Z C013 H013 120.8 . . ?
C00Y C014 H014 119.1 . . ?
C01H C014 C00Y 121.80(14) . . ?
C01H C014 H014 119.1 . . ?
C00E C015 H015 119.4 . . ?
C01E C015 C00E 121.29(13) . . ?
C01E C015 H015 119.4 . . ?
C00L C016 H016 121.1 . . ?
C00L C016 C01E 117.83(14) . . ?
C01E C016 H016 121.1 . . ?
C00U C017 H017 121.1 . . ?
C00U C017 C01A 117.89(15) . . ?
C01A C017 H017 121.1 . . ?
C01G C018 N009 120.87(14) . . ?
C01G C018 C01H 118.18(14) . . ?
C01H C018 N009 120.95(14) . . ?
N006 C019 C01B 122.17(14) . . ?
N006 C019 C01Q 117.94(15) . . ?
C01B C019 C01Q 119.86(15) . . ?
C011 C01A C017 122.35(14) . . ?
C011 C01A H01A 118.8 . . ?
C017 C01A H01A 118.8 . . ?
N008 C01B C019 122.54(14) . . ?
N008 C01B C01Y 117.83(15) . . ?
C019 C01B C01Y 119.63(14) . . ?
C01S C01D N009 120.07(17) . . ?
C01U C01D N009 121.07(15) . . ?
C01U C01D C01S 118.85(16) . . ?
C015 C01E C016 122.60(14) . . ?
C015 C01E H01E 118.7 . . ?
C016 C01E H01E 118.7 . . ?
C00Y C01F H01F 119.0 . . ?
C01G C01F C00Y 121.91(14) . . ?
C01G C01F H01F 119.0 . . ?
C018 C01G H01G 119.7 . . ?
C01F C01G C018 120.59(14) . . ?
C01F C01G H01G 119.7 . . ?
C014 C01H C018 120.69(14) . . ?
C014 C01H H01H 119.7 . . ?
C018 C01H H01H 119.7 . . ?
C010 C01I H01I 119.6 . . ?
C010 C01I C01K 120.83(16) . . ?
C01K C01I H01I 119.6 . . ?
N01C C01J C00P 179.13(18) . . ?
N00A C01K C01I 120.30(16) . . ?
N00A C01K C01L 121.85(14) . . ?
C01L C01K C01I 117.85(14) . . ?
C00X C01L C01K 120.76(14) . . ?
C00X C01L H01L 119.6 . . ?
C01K C01L H01L 119.6 . . ?
C021 C01M N00A 121.20(16) . . ?
C026 C01M N00A 119.87(18) . . ?
C026 C01M C021 118.91(18) . . ?
C01R C01N N00A 119.77(17) . . ?
C024 C01N N00A 120.62(17) . . ?
C024 C01N C01R 119.61(18) . . ?
C01W C01O N009 119.77(17) . . ?
C020 C01O N009 120.71(16) . . ?
C020 C01O C01W 119.52(17) . . ?
N01T C01P C00N 174.43(19) . . ?
N01V C01Q C019 176.9(2) . . ?
C01N C01R H01R 119.9 . . ?
C01X C01R C01N 120.2(2) . . ?
C01X C01R H01R 119.9 . . ?
C01D C01S H01S 120.1 . . ?
C022 C01S C01D 119.7(2) . . ?
C022 C01S H01S 120.1 . . ?
C01D C01U H01U 119.7 . . ?
C023 C01U C01D 120.61(18) . . ?
C023 C01U H01U 119.7 . . ?
C01O C01W H01W 120.1 . . ?
C028 C01W C01O 119.8(2) . . ?
C028 C01W H01W 120.1 . . ?
C01R C01X H01X 119.8 . . ?
C027 C01X C01R 120.3(2) . . ?
C027 C01X H01X 119.8 . . ?
N025 C01Y C01B 177.9(2) . . ?
C022 C01Z H01Z 120.2 . . ?
C022 C01Z C023 119.53(19) . . ?
C023 C01Z H01Z 120.2 . . ?
C01O C020 H020 119.9 . . ?
C01O C020 C02B 120.2(2) . . ?
C02B C020 H020 119.9 . . ?
C01M C021 H021 120.3 . . ?
C01M C021 C02E 119.4(2) . . ?
C02E C021 H021 120.3 . . ?
C01S C022 H022 119.6 . . ?
C01Z C022 C01S 120.85(19) . . ?
C01Z C022 H022 119.6 . . ?
C01U C023 H023 119.8 . . ?
C01Z C023 C01U 120.4(2) . . ?
C01Z C023 H023 119.8 . . ?
C01N C024 H024 120.1 . . ?
C01N C024 C02A 119.7(2) . . ?
C02A C024 H024 120.1 . . ?
C01M C026 H026 119.5 . . ?
C02C C026 C01M 121.0(3) . . ?
C02C C026 H026 119.5 . . ?
C01X C027 H027 120.1 . . ?
C01X C027 C02A 119.8(2) . . ?
C02A C027 H027 120.1 . . ?
C01W C028 H028 119.7 . . ?
C029 C028 C01W 120.6(2) . . ?
C029 C028 H028 119.7 . . ?
C028 C029 H029 120.0 . . ?
C028 C029 C02B 119.9(2) . . ?
C02B C029 H029 120.0 . . ?
C024 C02A H02A 119.8 . . ?
C027 C02A C024 120.3(2) . . ?
C027 C02A H02A 119.8 . . ?
C020 C02B H02B 120.0 . . ?
C029 C02B C020 119.9(2) . . ?
C029 C02B H02B 120.0 . . ?
C026 C02C H02C 119.8 . . ?
C02D C02C C026 120.5(3) . . ?
C02D C02C H02C 119.8 . . ?
C02C C02D H02D 119.8 . . ?
C02C C02D C02E 120.4(2) . . ?
C02E C02D H02D 119.8 . . ?
C021 C02E H02E 120.1 . . ?
C02D C02E C021 119.8(3) . . ?
C02D C02E H02E 120.1 . . ?
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
N001 C00C 1.3701(17) . ?
N001 C00D 1.3128(17) . ?
N002 C00I 1.3003(18) . ?
N002 C00J 1.3716(17) . ?
N003 C00C 1.3495(17) . ?
N003 C00N 1.3269(18) . ?
N004 C00M 1.3680(18) . ?
N004 C00S 1.2997(18) . ?
N005 C00J 1.3414(18) . ?
N005 C00P 1.3207(18) . ?
N006 C00M 1.3434(18) . ?
N006 C019 1.319(2) . ?
N007 C00Q 1.3710(18) . ?
N007 C00T 1.3105(18) . ?
N008 C00Q 1.3473(18) . ?
N008 C01B 1.3215(19) . ?
N009 C018 1.4059(19) . ?
N009 C01D 1.421(2) . ?
N009 C01O 1.427(2) . ?
N00A C01K 1.3957(19) . ?
N00A C01M 1.424(2) . ?
N00A C01N 1.433(2) . ?
C00B C00D 1.4501(19) . ?
C00B C00F 1.4177(19) . ?
C00B C00O 1.376(2) . ?
C00C C00J 1.4289(19) . ?
C00D C00I 1.4705(19) . ?
C00E C00G 1.4001(19) . ?
C00E C00V 1.436(2) . ?
C00E C015 1.421(2) . ?
C00F C00R 1.4019(19) . ?
C00F C00U 1.417(2) . ?
C00G C00K 1.4200(19) . ?
C00G C00L 1.413(2) . ?
C00H C00W 1.4718(19) . ?
C00H C00X 1.399(2) . ?
C00H C010 1.396(2) . ?
C00I C00U 1.4658(19) . ?
C00K C00T 1.4602(19) . ?
C00K C013 1.375(2) . ?
C00L C00S 1.456(2) . ?
C00L C016 1.372(2) . ?
C00M C00Q 1.429(2) . ?
C00N C00P 1.408(2) . ?
C00N C01P 1.443(2) . ?
C00O H00O 0.9300 . ?
C00O C012 1.3983(19) . ?
C00P C01J 1.447(2) . ?
C00R C00W 1.439(2) . ?
C00R C011 1.419(2) . ?
C00S C00T 1.469(2) . ?
C00U C017 1.372(2) . ?
C00V C00Y 1.476(2) . ?
C00V C00Z 1.395(2) . ?
C00W C012 1.394(2) . ?
C00X H00X 0.9300 . ?
C00X C01L 1.378(2) . ?
C00Y C014 1.397(2) . ?
C00Y C01F 1.392(2) . ?
C00Z H00Z 0.9300 . ?
C00Z C013 1.404(2) . ?
C010 H010 0.9300 . ?
C010 C01I 1.371(2) . ?
C011 H011 0.9300 . ?
C011 C01A 1.377(2) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C01H 1.369(2) . ?
C015 H015 0.9300 . ?
C015 C01E 1.374(2) . ?
C016 H016 0.9300 . ?
C016 C01E 1.401(2) . ?
C017 H017 0.9300 . ?
C017 C01A 1.405(2) . ?
C018 C01G 1.390(2) . ?
C018 C01H 1.393(2) . ?
C019 C01B 1.410(2) . ?
C019 C01Q 1.444(2) . ?
C01A H01A 0.9300 . ?
C01B C01Y 1.445(2) . ?
N01C C01J 1.136(2) . ?
C01D C01S 1.388(2) . ?
C01D C01U 1.383(3) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01F C01G 1.373(2) . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01I C01K 1.397(2) . ?
C01K C01L 1.397(2) . ?
C01L H01L 0.9300 . ?
C01M C021 1.368(3) . ?
C01M C026 1.368(3) . ?
C01N C01R 1.378(2) . ?
C01N C024 1.368(3) . ?
C01O C01W 1.383(2) . ?
C01O C020 1.375(3) . ?
C01P N01T 1.132(2) . ?
C01Q N01V 1.132(2) . ?
C01R H01R 0.9300 . ?
C01R C01X 1.374(3) . ?
C01S H01S 0.9300 . ?
C01S C022 1.386(3) . ?
C01U H01U 0.9300 . ?
C01U C023 1.377(3) . ?
C01W H01W 0.9300 . ?
C01W C028 1.376(3) . ?
C01X H01X 0.9300 . ?
C01X C027 1.361(3) . ?
C01Y N025 1.133(2) . ?
C01Z H01Z 0.9300 . ?
C01Z C022 1.368(3) . ?
C01Z C023 1.372(3) . ?
C020 H020 0.9300 . ?
C020 C02B 1.384(3) . ?
C021 H021 0.9300 . ?
C021 C02E 1.388(3) . ?
C022 H022 0.9300 . ?
C023 H023 0.9300 . ?
C024 H024 0.9300 . ?
C024 C02A 1.384(3) . ?
C026 H026 0.9300 . ?
C026 C02C 1.362(4) . ?
C027 H027 0.9300 . ?
C027 C02A 1.369(4) . ?
C028 H028 0.9300 . ?
C028 C029 1.368(4) . ?
C029 H029 0.9300 . ?
C029 C02B 1.372(4) . ?
C02A H02A 0.9300 . ?
C02B H02B 0.9300 . ?
C02C H02C 0.9300 . ?
C02C C02D 1.328(5) . ?
C02D H02D 0.9300 . ?
C02D C02E 1.367(5) . ?
C02E H02E 0.9300 . ?
