#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:47:28 +0300 (Tue, 05 May 2020) $
#$Revision: 251577 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/61/7126184.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_7126184
loop_
_publ_author_name
'Zhang, Liang'
'Li, Meng'
'Gao, Qing-Yu'
'Chen, Chuan-Feng'
_publ_section_title
;
 An ultralong room-temperature phosphorescent material based on the
 combination of small singlet-triplet splitting energy and H-aggregation.
;
_journal_issue                   31
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4296
_journal_page_last               4299
_journal_paper_doi               10.1039/c9cc09636a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C38 H23 N3 O2'
_chemical_formula_sum            'C38 H23 N3 O2'
_chemical_formula_weight         553.59
_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_Hall           'P 4w'
_space_group_name_H-M_alt        'P 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-29 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   15.82204(12)
_cell_length_b                   15.82204(12)
_cell_length_c                   44.7484(4)
_cell_measurement_reflns_used    16047
_cell_measurement_temperature    169.99(11)
_cell_measurement_theta_max      75.0580
_cell_measurement_theta_min      2.9400
_cell_volume                     11202.18(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (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      169.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     46.00 100.00   0.50    0.79    --   47.20-134.00 151.00  108
  2  ω   -106.00 -26.00   0.50    3.15    --  -99.00  68.00 -18.00  160
  3  ω     92.00 169.00   0.50    3.15    --  103.25  52.00 166.00  154
  4  ω     76.00 113.00   0.50    0.79    --   47.20 134.00-142.00   74
  5  ω     73.00 106.00   0.50    0.79    --   47.20  52.00 166.00   66
  6  ω    144.00 169.00   0.50    3.15    --  103.25  45.00-120.00   50
  7  ω     54.00  84.00   0.50    3.15    --  103.25 -94.00-150.00   60
  8  ω     94.00 164.00   0.50    3.15    --  103.25  45.00 -60.00  140
  9  ω    115.00 163.00   0.50    3.15    --  103.25  30.00 -90.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0048085000
_diffrn_orient_matrix_UB_12      -0.0060294000
_diffrn_orient_matrix_UB_13      -0.0343224000
_diffrn_orient_matrix_UB_21      -0.0618126000
_diffrn_orient_matrix_UB_22      0.0748944000
_diffrn_orient_matrix_UB_23      -0.0027043000
_diffrn_orient_matrix_UB_31      0.0751738000
_diffrn_orient_matrix_UB_32      0.0618032000
_diffrn_orient_matrix_UB_33      -0.0000855000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            37665
_diffrn_reflns_point_group_measured_fraction_full 0.879
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.588
_diffrn_reflns_theta_min         2.793
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       cube
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Flack x determined using 5439 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.14(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1549
_refine_ls_number_reflns         19098
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0463
_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)+(0.0658P)²+3.1081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.705
_reflns_Friedel_fraction_full    0.762
_reflns_Friedel_fraction_max     0.689
_reflns_number_gt                15578
_reflns_number_total             19098
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09636a2.cif
_cod_data_source_block           tx1172
_cod_depositor_comments
'Adding full bibliography for 7126183--7126184.cif.'
_cod_original_cell_volume        11202.2(2)
_cod_database_code               7126184
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNO
_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 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26),
  C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C2A(H2A),
 C3A(H3A), C4A(H4A), C5A(H5A), C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A),
 C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A), C20A(H20A), C21A(H21A),
 C22A(H22A), C23A(H23A), C26A(H26A), C31A(H31A), C34A(H34A), C35A(H35A),
 C36A(H36A), C37A(H37A), C38A(H38A), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B),
 C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B), C14B(H14B), C15B(H15B), C16B(H16B),
  C17B(H17B), C20B(H20B), C21B(H21B), C22B(H22B), C23B(H23B), C26B(H26B),
 C31B(H31B), C34B(H34B), C35B(H35B), C36B(H36B), C37B(H37B), C38B(H38B),
 C2C(H2C), C3C(H3C), C4C(H4C), C5C(H5C), C8C(H8C), C9C(H9C), C10C(H10C),
 C11C(H11C), C14C(H14C), C15C(H15C), C16C(H16C), C17C(H17C), C20C(H20C),
 C21C(H21C), C22C(H22C), C23C(H23C), C26C(H26C), C31C(H31C), C34C(H34C),
 C35C(H35C), C36C(H36C), C37C(H37C), C38C(H38C)
;
_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 2.060
_oxdiff_exptl_absorpt_empirical_full_min 0.499
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+1/4'
'-x, -y, z+1/2'
'y, -x, z+3/4'
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
O1 O 0.4493(2) 0.8325(2) 0.12660(7) 0.0425(8) Uani 1 1 d . . . . .
O2 O 0.4388(2) 0.6621(2) 0.20923(7) 0.0408(8) Uani 1 1 d . . . . .
N1 N 0.1382(2) 0.9272(2) 0.16999(8) 0.0269(8) Uani 1 1 d . . . . .
N2 N 0.1344(2) 0.8239(2) 0.22304(7) 0.0263(7) Uani 1 1 d . . . . .
N3 N 0.4639(2) 0.7385(2) 0.16599(8) 0.0310(8) Uani 1 1 d . . . . .
C1 C 0.1450(3) 1.0135(3) 0.16395(8) 0.0265(8) Uani 1 1 d . . . . .
C2 C 0.2156(3) 1.0653(3) 0.16449(9) 0.0314(9) Uani 1 1 d . . . . .
H2 H 0.268495 1.044222 0.169596 0.038 Uiso 1 1 calc R . . . .
C3 C 0.2045(3) 1.1496(3) 0.15717(9) 0.0337(9) Uani 1 1 d . . . . .
H3 H 0.251031 1.185506 0.157101 0.040 Uiso 1 1 calc R . . . .
C4 C 0.1247(3) 1.1821(3) 0.14986(10) 0.0346(10) Uani 1 1 d . . . . .
H4 H 0.119041 1.238977 0.145026 0.042 Uiso 1 1 calc R . . . .
C5 C 0.0547(3) 1.1305(3) 0.14977(10) 0.0339(10) Uani 1 1 d . . . . .
H5 H 0.001823 1.152532 0.145107 0.041 Uiso 1 1 calc R . . . .
C6 C 0.0635(3) 1.0444(3) 0.15677(9) 0.0280(9) Uani 1 1 d . . . . .
C7 C 0.0059(3) 0.9740(3) 0.15755(9) 0.0284(9) Uani 1 1 d . . . . .
C8 C -0.0791(3) 0.9649(3) 0.15090(10) 0.0373(10) Uani 1 1 d . . . . .
H8 H -0.111677 1.011641 0.145827 0.045 Uiso 1 1 calc R . . . .
C9 C -0.1147(3) 0.8851(4) 0.15194(12) 0.0441(12) Uani 1 1 d . . . . .
H9 H -0.171735 0.878462 0.147494 0.053 Uiso 1 1 calc R . . . .
C10 C -0.0665(3) 0.8146(3) 0.15953(11) 0.0386(11) Uani 1 1 d . . . . .
H10 H -0.091805 0.761548 0.160038 0.046 Uiso 1 1 calc R . . . .
C11 C 0.0187(3) 0.8224(3) 0.16632(10) 0.0336(9) Uani 1 1 d . . . . .
H11 H 0.050982 0.775380 0.171302 0.040 Uiso 1 1 calc R . . . .
C12 C 0.0541(2) 0.9025(3) 0.16547(8) 0.0262(8) Uani 1 1 d . . . . .
C13 C 0.0986(3) 0.8959(3) 0.23636(9) 0.0275(8) Uani 1 1 d . . . . .
C14 C 0.1284(3) 0.9784(3) 0.23713(10) 0.0324(9) Uani 1 1 d . . . . .
H14 H 0.177838 0.993755 0.227262 0.039 Uiso 1 1 calc R . . . .
C15 C 0.0819(3) 1.0368(3) 0.25315(11) 0.0396(11) Uani 1 1 d . . . . .
H15 H 0.100381 1.092502 0.254157 0.047 Uiso 1 1 calc R . . . .
C16 C 0.0075(3) 1.0137(3) 0.26783(11) 0.0431(11) Uani 1 1 d . . . . .
H16 H -0.023120 1.054639 0.278089 0.052 Uiso 1 1 calc R . . . .
C17 C -0.0212(3) 0.9321(3) 0.26744(10) 0.0397(11) Uani 1 1 d . . . . .
H17 H -0.070658 0.917377 0.277402 0.048 Uiso 1 1 calc R . . . .
C18 C 0.0251(3) 0.8713(3) 0.25182(9) 0.0290(8) Uani 1 1 d . . . . .
C19 C 0.0167(3) 0.7809(3) 0.24818(9) 0.0299(9) Uani 1 1 d . . . . .
C20 C -0.0430(3) 0.7216(3) 0.25787(10) 0.0369(10) Uani 1 1 d . . . . .
H20 H -0.088402 0.738333 0.269663 0.044 Uiso 1 1 calc R . . . .
C21 C -0.0334(3) 0.6377(3) 0.24965(10) 0.0393(10) Uani 1 1 d . . . . .
H21 H -0.073127 0.598045 0.255819 0.047 Uiso 1 1 calc R . . . .
C22 C 0.0350(3) 0.6121(3) 0.23225(10) 0.0361(10) Uani 1 1 d . . . . .
H22 H 0.040219 0.555407 0.227081 0.043 Uiso 1 1 calc R . . . .
C23 C 0.0953(3) 0.6692(3) 0.22248(11) 0.0317(10) Uani 1 1 d . . . . .
H23 H 0.140787 0.651900 0.210808 0.038 Uiso 1 1 calc R . . . .
C24 C 0.0855(3) 0.7532(3) 0.23077(9) 0.0262(8) Uani 1 1 d . . . . .
C25 C 0.2060(3) 0.8726(3) 0.17723(9) 0.0250(8) Uani 1 1 d . . . . .
C26 C 0.2760(3) 0.8705(3) 0.15797(9) 0.0264(8) Uani 1 1 d . . . . .
H26 H 0.278287 0.904668 0.141083 0.032 Uiso 1 1 calc R . . . .
C27 C 0.3413(3) 0.8161(3) 0.16486(8) 0.0265(8) Uani 1 1 d . . . . .
C28 C 0.4221(3) 0.8007(3) 0.14919(9) 0.0293(9) Uani 1 1 d . . . . .
C29 C 0.4166(3) 0.7138(3) 0.19101(9) 0.0280(8) Uani 1 1 d . . . . .
C30 C 0.3371(2) 0.7645(3) 0.18971(8) 0.0265(8) Uani 1 1 d . . . . .
C31 C 0.2700(2) 0.7651(3) 0.20920(9) 0.0273(8) Uani 1 1 d . . . . .
H31 H 0.268632 0.729855 0.225811 0.033 Uiso 1 1 calc R . . . .
C32 C 0.2035(2) 0.8215(2) 0.20296(8) 0.0252(8) Uani 1 1 d . . . . .
C33 C 0.5476(3) 0.7081(3) 0.16019(9) 0.0321(9) Uani 1 1 d . . . . .
C34 C 0.5586(3) 0.6292(3) 0.14746(10) 0.0411(11) Uani 1 1 d . . . . .
H34 H 0.512172 0.596415 0.142202 0.049 Uiso 1 1 calc R . . . .
C35 C 0.6402(4) 0.5997(4) 0.14266(12) 0.0548(14) Uani 1 1 d . . . . .
H35 H 0.648818 0.546897 0.134076 0.066 Uiso 1 1 calc R . . . .
C36 C 0.7088(4) 0.6495(5) 0.15075(14) 0.0661(19) Uani 1 1 d . . . . .
H36 H 0.763242 0.629512 0.147359 0.079 Uiso 1 1 calc R . . . .
C37 C 0.6979(3) 0.7279(5) 0.16370(16) 0.0678(19) Uani 1 1 d . . . . .
H37 H 0.744465 0.760275 0.169221 0.081 Uiso 1 1 calc R . . . .
C38 C 0.6163(3) 0.7578(4) 0.16837(13) 0.0486(12) Uani 1 1 d . . . . .
H38 H 0.607713 0.810733 0.176898 0.058 Uiso 1 1 calc R . . . .
O1A O 0.22916(19) 0.35299(19) 0.13172(6) 0.0353(7) Uani 1 1 d . . . . .
O2A O 0.2486(2) 0.5385(2) 0.21011(7) 0.0394(7) Uani 1 1 d . . . . .
N1A N 0.5462(2) 0.2694(2) 0.17095(7) 0.0260(7) Uani 1 1 d . . . . .
N2A N 0.5538(2) 0.3761(2) 0.22337(7) 0.0267(7) Uani 1 1 d . . . . .
N3A N 0.2180(2) 0.4529(2) 0.16961(7) 0.0294(7) Uani 1 1 d . . . . .
C1A C 0.5385(3) 0.1834(3) 0.16408(8) 0.0280(8) Uani 1 1 d . . . . .
C2A C 0.4677(3) 0.1306(3) 0.16515(9) 0.0327(9) Uani 1 1 d . . . . .
H2A H 0.414951 0.151281 0.170739 0.039 Uiso 1 1 calc R . . . .
C3A C 0.4787(3) 0.0467(3) 0.15761(10) 0.0366(10) Uani 1 1 d . . . . .
H3A H 0.432210 0.010763 0.157645 0.044 Uiso 1 1 calc R . . . .
C4A C 0.5585(3) 0.0144(3) 0.14988(10) 0.0353(10) Uani 1 1 d . . . . .
H4A H 0.564375 -0.042721 0.145417 0.042 Uiso 1 1 calc R . . . .
C5A C 0.6275(3) 0.0663(3) 0.14888(9) 0.0336(10) Uani 1 1 d . . . . .
H5A H 0.680145 0.044610 0.143659 0.040 Uiso 1 1 calc R . . . .
C6A C 0.6188(3) 0.1520(3) 0.15571(10) 0.0294(9) Uani 1 1 d . . . . .
C7A C 0.6764(3) 0.2224(3) 0.15634(9) 0.0294(9) Uani 1 1 d . . . . .
C8A C 0.7609(3) 0.2318(3) 0.14878(10) 0.0376(10) Uani 1 1 d . . . . .
H8A H 0.792575 0.185138 0.142914 0.045 Uiso 1 1 calc R . . . .
C9A C 0.7978(3) 0.3106(3) 0.15000(11) 0.0423(11) Uani 1 1 d . . . . .
H9A H 0.854513 0.317113 0.145032 0.051 Uiso 1 1 calc R . . . .
C10A C 0.7500(3) 0.3812(3) 0.15871(10) 0.0389(10) Uani 1 1 d . . . . .
H10A H 0.775652 0.434066 0.159353 0.047 Uiso 1 1 calc R . . . .
C11A C 0.6654(3) 0.3739(3) 0.16639(9) 0.0310(9) Uani 1 1 d . . . . .
H11A H 0.633883 0.420875 0.172034 0.037 Uiso 1 1 calc R . . . .
C12A C 0.6296(3) 0.2940(3) 0.16535(9) 0.0273(8) Uani 1 1 d . . . . .
C13A C 0.5883(3) 0.3045(3) 0.23738(8) 0.0284(8) Uani 1 1 d . . . . .
C14A C 0.5583(3) 0.2218(3) 0.23850(10) 0.0347(9) Uani 1 1 d . . . . .
H14A H 0.509119 0.206017 0.228547 0.042 Uiso 1 1 calc R . . . .
C15A C 0.6043(3) 0.1640(3) 0.25494(12) 0.0417(13) Uani 1 1 d . . . . .
H15A H 0.585779 0.108317 0.255976 0.050 Uiso 1 1 calc R . . . .
C16A C 0.6777(3) 0.1872(3) 0.27001(11) 0.0458(12) Uani 1 1 d . . . . .
H16A H 0.707762 0.146635 0.280692 0.055 Uiso 1 1 calc R . . . .
C17A C 0.7065(3) 0.2695(3) 0.26930(10) 0.0402(11) Uani 1 1 d . . . . .
H17A H 0.755544 0.284662 0.279442 0.048 Uiso 1 1 calc R . . . .
C18A C 0.6611(3) 0.3298(3) 0.25314(9) 0.0319(9) Uani 1 1 d . . . . .
C19A C 0.6708(3) 0.4198(3) 0.24877(9) 0.0292(10) Uani 1 1 d . . . . .
C20A C 0.7311(3) 0.4788(3) 0.25793(10) 0.0382(11) Uani 1 1 d . . . . .
H20A H 0.776440 0.462402 0.269811 0.046 Uiso 1 1 calc R . . . .
C21A C 0.7223(3) 0.5617(3) 0.24908(11) 0.0422(11) Uani 1 1 d . . . . .
H21A H 0.762109 0.601370 0.255150 0.051 Uiso 1 1 calc R . . . .
C22A C 0.6547(3) 0.5871(3) 0.23115(10) 0.0364(10) Uani 1 1 d . . . . .
H22A H 0.650279 0.643457 0.225462 0.044 Uiso 1 1 calc R . . . .
C23A C 0.5943(3) 0.5300(3) 0.22173(10) 0.0314(9) Uani 1 1 d . . . . .
H23A H 0.549426 0.546837 0.209729 0.038 Uiso 1 1 calc R . . . .
C24A C 0.6030(3) 0.4463(3) 0.23080(9) 0.0254(8) Uani 1 1 d . . . . .
C25A C 0.4784(2) 0.3233(3) 0.17894(8) 0.0248(8) Uani 1 1 d . . . . .
C26A C 0.4060(3) 0.3219(3) 0.16105(9) 0.0260(8) Uani 1 1 d . . . . .
H26A H 0.401700 0.285059 0.144915 0.031 Uiso 1 1 calc R . . . .
C27A C 0.3414(3) 0.3765(3) 0.16803(9) 0.0253(8) Uani 1 1 d . . . . .
C28A C 0.2590(3) 0.3888(3) 0.15312(9) 0.0263(8) Uani 1 1 d . . . . .
C29A C 0.2685(3) 0.4827(3) 0.19305(9) 0.0286(8) Uani 1 1 d . . . . .
C30A C 0.3480(2) 0.4325(3) 0.19159(8) 0.0259(8) Uani 1 1 d . . . . .
C31A C 0.4177(3) 0.4343(3) 0.21007(9) 0.0271(8) Uani 1 1 d . . . . .
H31A H 0.420901 0.471652 0.226075 0.033 Uiso 1 1 calc R . . . .
C32A C 0.4834(2) 0.3777(2) 0.20385(8) 0.0246(8) Uani 1 1 d . . . . .
C33A C 0.1330(3) 0.4800(3) 0.16466(9) 0.0268(9) Uani 1 1 d . . . . .
C34A C 0.1179(3) 0.5594(3) 0.15334(10) 0.0348(9) Uani 1 1 d . . . . .
H34A H 0.162637 0.594823 0.148437 0.042 Uiso 1 1 calc R . . . .
C35A C 0.0349(3) 0.5860(3) 0.14930(11) 0.0433(11) Uani 1 1 d . . . . .
H35A H 0.024036 0.639358 0.141439 0.052 Uiso 1 1 calc R . . . .
C36A C -0.0316(3) 0.5335(4) 0.15692(12) 0.0478(12) Uani 1 1 d . . . . .
H36A H -0.087041 0.551643 0.154255 0.057 Uiso 1 1 calc R . . . .
C37A C -0.0157(3) 0.4547(4) 0.16842(12) 0.0460(13) Uani 1 1 d . . . . .
H37A H -0.060509 0.419645 0.173665 0.055 Uiso 1 1 calc R . . . .
C38A C 0.0668(3) 0.4270(3) 0.17228(10) 0.0373(10) Uani 1 1 d . . . . .
H38A H 0.077477 0.373366 0.179910 0.045 Uiso 1 1 calc R . . . .
O1B O 0.5025(2) 0.5942(2) 0.02920(7) 0.0410(8) Uani 1 1 d . . . . .
O2B O 0.4927(2) 0.4230(2) 0.11163(7) 0.0417(8) Uani 1 1 d . . . . .
N1B N 0.8062(2) 0.4320(2) 0.01473(7) 0.0258(7) Uani 1 1 d . . . . .
N2B N 0.8034(2) 0.3285(2) 0.06773(8) 0.0264(7) Uani 1 1 d . . . . .
N3B N 0.4778(2) 0.5171(2) 0.07244(8) 0.0311(8) Uani 1 1 d . . . . .
C1B C 0.8416(3) 0.3605(3) 0.00106(8) 0.0279(8) Uani 1 1 d . . . . .
C2B C 0.8119(3) 0.2782(3) 0.00013(10) 0.0335(9) Uani 1 1 d . . . . .
H2B H 0.762691 0.262658 0.010110 0.040 Uiso 1 1 calc R . . . .
C3B C 0.8580(3) 0.2197(3) -0.01619(11) 0.0409(11) Uani 1 1 d . . . . .
H3B H 0.839018 0.164115 -0.017332 0.049 Uiso 1 1 calc R . . . .
C4B C 0.9326(4) 0.2425(3) -0.03098(11) 0.0464(12) Uani 1 1 d . . . . .
H4B H 0.963351 0.201695 -0.041254 0.056 Uiso 1 1 calc R . . . .
C5B C 0.9610(3) 0.3252(3) -0.03044(11) 0.0418(11) Uani 1 1 d . . . . .
H5B H 1.009997 0.340689 -0.040521 0.050 Uiso 1 1 calc R . . . .
C6B C 0.9146(3) 0.3848(3) -0.01452(9) 0.0306(9) Uani 1 1 d . . . . .
C7B C 0.9236(3) 0.4755(3) -0.01052(9) 0.0303(9) Uani 1 1 d . . . . .
C8B C 0.9837(3) 0.5340(3) -0.01974(10) 0.0396(10) Uani 1 1 d . . . . .
H8B H 1.029271 0.517203 -0.031454 0.047 Uiso 1 1 calc R . . . .
C9B C 0.9749(3) 0.6182(3) -0.01122(11) 0.0407(11) Uani 1 1 d . . . . .
H9B H 1.014788 0.657788 -0.017261 0.049 Uiso 1 1 calc R . . . .
C10B C 0.9069(3) 0.6434(3) 0.00624(10) 0.0372(10) Uani 1 1 d . . . . .
H10B H 0.902275 0.699836 0.011778 0.045 Uiso 1 1 calc R . . . .
C11B C 0.8457(3) 0.5866(3) 0.01562(11) 0.0315(10) Uani 1 1 d . . . . .
H11B H 0.799854 0.604071 0.027055 0.038 Uiso 1 1 calc R . . . .
C12B C 0.8555(3) 0.5027(3) 0.00731(9) 0.0274(9) Uani 1 1 d . . . . .
C13B C 0.7965(3) 0.2418(3) 0.07371(8) 0.0277(8) Uani 1 1 d . . . . .
C14B C 0.7257(3) 0.1902(3) 0.07335(9) 0.0322(9) Uani 1 1 d . . . . .
H14B H 0.672709 0.211249 0.068297 0.039 Uiso 1 1 calc R . . . .
C15B C 0.7370(3) 0.1056(3) 0.08084(9) 0.0344(9) Uani 1 1 d . . . . .
H15B H 0.690344 0.069907 0.081098 0.041 Uiso 1 1 calc R . . . .
C16B C 0.8158(3) 0.0730(3) 0.08794(10) 0.0354(11) Uani 1 1 d . . . . .
H16B H 0.821076 0.016085 0.092833 0.042 Uiso 1 1 calc R . . . .
C17B C 0.8868(3) 0.1246(3) 0.08781(10) 0.0321(10) Uani 1 1 d . . . . .
H17B H 0.939920 0.102513 0.092166 0.038 Uiso 1 1 calc R . . . .
C18B C 0.8770(3) 0.2106(3) 0.08097(9) 0.0272(8) Uani 1 1 d . . . . .
C19B C 0.9351(3) 0.2814(3) 0.08007(9) 0.0292(9) Uani 1 1 d . . . . .
C20B C 1.0206(3) 0.2903(3) 0.08689(10) 0.0353(10) Uani 1 1 d . . . . .
H20B H 1.053055 0.243348 0.091875 0.042 Uiso 1 1 calc R . . . .
C21B C 1.0564(3) 0.3704(3) 0.08611(11) 0.0416(11) Uani 1 1 d . . . . .
H21B H 1.113286 0.377318 0.090709 0.050 Uiso 1 1 calc R . . . .
C22B C 1.0073(3) 0.4406(3) 0.07846(10) 0.0388(10) Uani 1 1 d . . . . .
H22B H 1.032559 0.493679 0.078027 0.047 Uiso 1 1 calc R . . . .
C23B C 0.9220(3) 0.4335(3) 0.07147(10) 0.0326(9) Uani 1 1 d . . . . .
H23B H 0.889488 0.480408 0.066499 0.039 Uiso 1 1 calc R . . . .
C24B C 0.8877(3) 0.3529(3) 0.07230(9) 0.0276(8) Uani 1 1 d . . . . .
C25B C 0.7372(2) 0.4342(2) 0.03482(8) 0.0248(8) Uani 1 1 d . . . . .
C26B C 0.6712(3) 0.4904(3) 0.02896(9) 0.0279(8) Uani 1 1 d . . . . .
H26B H 0.672870 0.525864 0.012390 0.034 Uiso 1 1 calc R . . . .
C27B C 0.6038(2) 0.4920(3) 0.04835(8) 0.0272(8) Uani 1 1 d . . . . .
C28B C 0.5249(3) 0.5422(3) 0.04719(9) 0.0300(9) Uani 1 1 d . . . . .
C29B C 0.5189(3) 0.4547(3) 0.08904(9) 0.0290(9) Uani 1 1 d . . . . .
C30B C 0.6002(3) 0.4390(3) 0.07309(9) 0.0267(8) Uani 1 1 d . . . . .
C31B C 0.6653(3) 0.3844(3) 0.07993(9) 0.0268(8) Uani 1 1 d . . . . .
H31B H 0.662915 0.349991 0.096762 0.032 Uiso 1 1 calc R . . . .
C32B C 0.7353(3) 0.3824(3) 0.06065(9) 0.0252(9) Uani 1 1 d . . . . .
C33B C 0.3936(3) 0.5476(3) 0.07836(10) 0.0322(10) Uani 1 1 d . . . . .
C34B C 0.3826(3) 0.6263(3) 0.09078(10) 0.0408(11) Uani 1 1 d . . . . .
H34B H 0.429038 0.659363 0.095864 0.049 Uiso 1 1 calc R . . . .
C35B C 0.3007(4) 0.6556(4) 0.09565(12) 0.0570(15) Uani 1 1 d . . . . .
H35B H 0.292021 0.708246 0.104409 0.068 Uiso 1 1 calc R . . . .
C36B C 0.2323(4) 0.6066(4) 0.08744(13) 0.0603(16) Uani 1 1 d . . . . .
H36B H 0.177759 0.626462 0.090612 0.072 Uiso 1 1 calc R . . . .
C37B C 0.2443(3) 0.5282(4) 0.07457(15) 0.0620(16) Uani 1 1 d . . . . .
H37B H 0.198007 0.495587 0.069048 0.074 Uiso 1 1 calc R . . . .
C38B C 0.3258(3) 0.4982(4) 0.06989(13) 0.0486(12) Uani 1 1 d . . . . .
H38B H 0.334542 0.445521 0.061180 0.058 Uiso 1 1 calc R . . . .
O1C O 0.6935(2) 0.7186(2) 0.02782(7) 0.0393(7) Uani 1 1 d . . . . .
O2C O 0.71245(19) 0.90197(19) 0.10682(6) 0.0356(7) Uani 1 1 d . . . . .
N1C N 0.3874(2) 0.8808(2) 0.01542(7) 0.0266(7) Uani 1 1 d . . . . .
N2C N 0.3954(2) 0.9864(2) 0.06817(7) 0.0264(7) Uani 1 1 d . . . . .
N3C N 0.7237(2) 0.8035(2) 0.06878(7) 0.0304(8) Uani 1 1 d . . . . .
C1C C 0.3523(3) 0.9520(3) 0.00168(9) 0.0269(8) Uani 1 1 d . . . . .
C2C C 0.3821(3) 1.0343(3) 0.00109(9) 0.0328(9) Uani 1 1 d . . . . .
H2C H 0.431235 1.049580 0.011124 0.039 Uiso 1 1 calc R . . . .
C3C C 0.3355(3) 1.0933(3) -0.01516(12) 0.0400(12) Uani 1 1 d . . . . .
H3C H 0.353950 1.149074 -0.016019 0.048 Uiso 1 1 calc R . . . .
C4C C 0.2615(3) 1.0703(3) -0.03018(11) 0.0455(12) Uani 1 1 d . . . . .
H4C H 0.231157 1.111076 -0.040598 0.055 Uiso 1 1 calc R . . . .
C5C C 0.2328(3) 0.9876(3) -0.02977(10) 0.0375(10) Uani 1 1 d . . . . .
H5C H 0.183638 0.972538 -0.039823 0.045 Uiso 1 1 calc R . . . .
C6C C 0.2791(3) 0.9274(3) -0.01397(9) 0.0298(9) Uani 1 1 d . . . . .
C7C C 0.2706(3) 0.8369(3) -0.01010(9) 0.0282(9) Uani 1 1 d . . . . .
C8C C 0.2113(3) 0.7779(3) -0.01962(11) 0.0388(11) Uani 1 1 d . . . . .
H8C H 0.166082 0.794500 -0.031545 0.047 Uiso 1 1 calc R . . . .
C9C C 0.2202(3) 0.6943(3) -0.01116(11) 0.0409(11) Uani 1 1 d . . . . .
H9C H 0.180748 0.654573 -0.017501 0.049 Uiso 1 1 calc R . . . .
C10C C 0.2873(3) 0.6688(3) 0.00663(11) 0.0383(10) Uani 1 1 d . . . . .
H10C H 0.291908 0.612247 0.012011 0.046 Uiso 1 1 calc R . . . .
C11C C 0.3478(3) 0.7259(3) 0.01662(10) 0.0318(9) Uani 1 1 d . . . . .
H11C H 0.392665 0.708858 0.028629 0.038 Uiso 1 1 calc R . . . .
C12C C 0.3382(3) 0.8096(3) 0.00781(9) 0.0262(8) Uani 1 1 d . . . . .
C13C C 0.4027(3) 1.0724(2) 0.07484(8) 0.0258(8) Uani 1 1 d . . . . .
C14C C 0.4737(3) 1.1249(3) 0.07414(10) 0.0321(9) Uani 1 1 d . . . . .
H14C H 0.526565 1.103744 0.068954 0.039 Uiso 1 1 calc R . . . .
C15C C 0.4630(3) 1.2094(3) 0.08142(10) 0.0363(10) Uani 1 1 d . . . . .
H15C H 0.509550 1.245200 0.081410 0.044 Uiso 1 1 calc R . . . .
C16C C 0.3837(3) 1.2416(3) 0.08874(10) 0.0356(10) Uani 1 1 d . . . . .
H16C H 0.377884 1.298836 0.092987 0.043 Uiso 1 1 calc R . . . .
C17C C 0.3134(3) 1.1893(3) 0.08976(9) 0.0330(10) Uani 1 1 d . . . . .
H17C H 0.260666 1.210694 0.094930 0.040 Uiso 1 1 calc R . . . .
C18C C 0.3235(3) 1.1041(3) 0.08289(9) 0.0273(9) Uani 1 1 d . . . . .
C19C C 0.2650(3) 1.0327(3) 0.08211(9) 0.0292(9) Uani 1 1 d . . . . .
C20C C 0.1798(3) 1.0239(3) 0.08938(10) 0.0371(10) Uani 1 1 d . . . . .
H20C H 0.147956 1.070680 0.095020 0.044 Uiso 1 1 calc R . . . .
C21C C 0.1434(3) 0.9447(3) 0.08807(11) 0.0407(11) Uani 1 1 d . . . . .
H21C H 0.086604 0.938007 0.092846 0.049 Uiso 1 1 calc R . . . .
C22C C 0.1913(3) 0.8744(3) 0.07962(10) 0.0378(11) Uani 1 1 d . . . . .
H22C H 0.165686 0.821545 0.078980 0.045 Uiso 1 1 calc R . . . .
C23C C 0.2756(3) 0.8814(3) 0.07221(9) 0.0313(9) Uani 1 1 d . . . . .
H23C H 0.307258 0.834264 0.066763 0.038 Uiso 1 1 calc R . . . .
C24C C 0.3115(3) 0.9615(3) 0.07321(9) 0.0275(8) Uani 1 1 d . . . . .
C25C C 0.4582(2) 0.8788(2) 0.03470(8) 0.0246(8) Uani 1 1 d . . . . .
C26C C 0.5233(3) 0.8221(3) 0.02850(8) 0.0282(8) Uani 1 1 d . . . . .
H26C H 0.519526 0.784837 0.012485 0.034 Uiso 1 1 calc R . . . .
C27C C 0.5937(2) 0.8228(3) 0.04679(8) 0.0269(8) Uani 1 1 d . . . . .
C28C C 0.6733(3) 0.7736(3) 0.04507(9) 0.0301(9) Uani 1 1 d . . . . .
C29C C 0.6834(3) 0.8670(3) 0.08516(9) 0.0286(8) Uani 1 1 d . . . . .
C30C C 0.6003(3) 0.8792(2) 0.07051(8) 0.0254(8) Uani 1 1 d . . . . .
C31C C 0.5355(3) 0.9338(3) 0.07765(8) 0.0261(8) Uani 1 1 d . . . . .
H31C H 0.539865 0.970339 0.093859 0.031 Uiso 1 1 calc R . . . .
C32C C 0.4634(2) 0.9326(3) 0.05992(8) 0.0251(8) Uani 1 1 d . . . . .
C33C C 0.8092(3) 0.7758(3) 0.07353(9) 0.0285(9) Uani 1 1 d . . . . .
C34C C 0.8244(3) 0.6963(3) 0.08500(10) 0.0336(9) Uani 1 1 d . . . . .
H34C H 0.779545 0.661137 0.090123 0.040 Uiso 1 1 calc R . . . .
C35C C 0.9068(3) 0.6694(3) 0.08879(11) 0.0427(11) Uani 1 1 d . . . . .
H35C H 0.917706 0.615945 0.096546 0.051 Uiso 1 1 calc R . . . .
C36C C 0.9720(3) 0.7214(4) 0.08114(12) 0.0471(13) Uani 1 1 d . . . . .
H36C H 1.027348 0.702737 0.083566 0.057 Uiso 1 1 calc R . . . .
C37C C 0.9574(3) 0.8018(4) 0.06978(12) 0.0454(13) Uani 1 1 d . . . . .
H37C H 1.002513 0.836937 0.064912 0.054 Uiso 1 1 calc R . . . .
C38C C 0.8751(3) 0.8292(3) 0.06579(11) 0.0362(10) Uani 1 1 d . . . . .
H38C H 0.864218 0.882584 0.058023 0.043 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
C1 N1 C12 108.5(3) . . ?
C1 N1 C25 125.7(3) . . ?
C12 N1 C25 125.6(4) . . ?
C13 N2 C32 127.1(3) . . ?
C24 N2 C13 108.6(3) . . ?
C24 N2 C32 124.1(3) . . ?
C28 N3 C33 125.0(3) . . ?
C29 N3 C28 111.8(3) . . ?
C29 N3 C33 123.0(3) . . ?
N1 C1 C6 108.1(4) . . ?
C2 C1 N1 129.6(4) . . ?
C2 C1 C6 122.3(4) . . ?
C3 C2 C1 117.6(4) . . ?
C2 C3 C4 121.5(4) . . ?
C5 C4 C3 120.5(4) . . ?
C4 C5 C6 119.7(5) . . ?
C1 C6 C7 107.7(4) . . ?
C5 C6 C1 118.3(4) . . ?
C5 C6 C7 133.9(4) . . ?
C8 C7 C6 133.7(4) . . ?
C8 C7 C12 119.7(4) . . ?
C12 C7 C6 106.5(3) . . ?
C9 C8 C7 118.9(4) . . ?
C8 C9 C10 121.1(5) . . ?
C11 C10 C9 120.9(5) . . ?
C12 C11 C10 117.9(4) . . ?
N1 C12 C7 109.0(4) . . ?
C11 C12 N1 129.4(4) . . ?
C11 C12 C7 121.4(4) . . ?
N2 C13 C18 108.6(4) . . ?
C14 C13 N2 129.4(4) . . ?
C14 C13 C18 121.9(4) . . ?
C15 C14 C13 117.4(4) . . ?
C14 C15 C16 121.2(4) . . ?
C17 C16 C15 121.4(4) . . ?
C16 C17 C18 118.8(4) . . ?
C13 C18 C19 107.1(3) . . ?
C17 C18 C13 119.3(4) . . ?
C17 C18 C19 133.6(4) . . ?
C20 C19 C18 133.6(4) . . ?
C20 C19 C24 119.0(4) . . ?
C24 C19 C18 107.4(3) . . ?
C21 C20 C19 119.1(4) . . ?
C20 C21 C22 120.8(4) . . ?
C23 C22 C21 121.5(4) . . ?
C22 C23 C24 117.5(4) . . ?
N2 C24 C19 108.4(3) . . ?
C23 C24 N2 129.4(4) . . ?
C23 C24 C19 122.1(4) . . ?
C26 C25 N1 118.2(4) . . ?
C26 C25 C32 120.7(4) . . ?
C32 C25 N1 121.1(4) . . ?
C27 C26 C25 117.9(4) . . ?
C26 C27 C28 130.1(4) . . ?
C26 C27 C30 120.9(4) . . ?
C30 C27 C28 109.0(3) . . ?
O1 C28 N3 124.9(4) . . ?
O1 C28 C27 129.5(4) . . ?
N3 C28 C27 105.6(3) . . ?
O2 C29 N3 124.9(4) . . ?
O2 C29 C30 129.5(4) . . ?
N3 C29 C30 105.6(3) . . ?
C27 C30 C29 108.0(3) . . ?
C31 C30 C27 122.9(4) . . ?
C31 C30 C29 129.1(4) . . ?
C30 C31 C32 117.2(4) . . ?
C25 C32 N2 121.7(4) . . ?
C31 C32 N2 118.0(3) . . ?
C31 C32 C25 120.4(4) . . ?
C34 C33 N3 119.6(4) . . ?
C34 C33 C38 121.4(4) . . ?
C38 C33 N3 119.0(4) . . ?
C33 C34 C35 119.0(5) . . ?
C34 C35 C36 119.7(5) . . ?
C37 C36 C35 121.4(5) . . ?
C36 C37 C38 119.0(6) . . ?
C33 C38 C37 119.6(5) . . ?
C1A N1A C25A 125.1(3) . . ?
C12A N1A C1A 108.3(3) . . ?
C12A N1A C25A 126.3(3) . . ?
C13A N2A C32A 126.5(3) . . ?
C24A N2A C13A 108.6(3) . . ?
C24A N2A C32A 124.8(3) . . ?
C28A N3A C33A 124.6(3) . . ?
C29A N3A C28A 111.8(3) . . ?
C29A N3A C33A 123.5(3) . . ?
N1A C1A C6A 108.7(4) . . ?
C2A C1A N1A 130.0(4) . . ?
C2A C1A C6A 121.2(4) . . ?
C3A C2A C1A 117.7(4) . . ?
C2A C3A C4A 121.6(4) . . ?
C5A C4A C3A 120.5(4) . . ?
C4A C5A C6A 119.8(4) . . ?
C1A C6A C7A 107.0(4) . . ?
C5A C6A C1A 119.2(4) . . ?
C5A C6A C7A 133.9(4) . . ?
C8A C7A C6A 133.5(4) . . ?
C8A C7A C12A 119.3(4) . . ?
C12A C7A C6A 107.1(4) . . ?
C9A C8A C7A 119.7(4) . . ?
C8A C9A C10A 120.2(4) . . ?
C11A C10A C9A 121.5(4) . . ?
C12A C11A C10A 117.5(4) . . ?
N1A C12A C7A 108.8(4) . . ?
C11A C12A N1A 129.3(4) . . ?
C11A C12A C7A 121.8(4) . . ?
N2A C13A C18A 108.2(4) . . ?
C14A C13A N2A 129.9(4) . . ?
C14A C13A C18A 121.8(4) . . ?
C15A C14A C13A 117.5(4) . . ?
C14A C15A C16A 121.6(5) . . ?
C17A C16A C15A 120.8(4) . . ?
C16A C17A C18A 119.1(4) . . ?
C13A C18A C19A 107.4(4) . . ?
C17A C18A C13A 119.1(4) . . ?
C17A C18A C19A 133.5(4) . . ?
C20A C19A C18A 133.8(4) . . ?
C20A C19A C24A 119.3(4) . . ?
C24A C19A C18A 106.9(3) . . ?
C21A C20A C19A 118.9(4) . . ?
C20A C21A C22A 121.1(4) . . ?
C23A C22A C21A 121.1(4) . . ?
C22A C23A C24A 117.7(4) . . ?
N2A C24A C19A 108.9(4) . . ?
C23A C24A N2A 129.3(4) . . ?
C23A C24A C19A 121.8(4) . . ?
C26A C25A N1A 117.8(4) . . ?
C26A C25A C32A 120.6(4) . . ?
C32A C25A N1A 121.6(3) . . ?
C27A C26A C25A 117.9(4) . . ?
C26A C27A C28A 129.5(4) . . ?
C26A C27A C30A 121.4(4) . . ?
C30A C27A C28A 109.1(4) . . ?
O1A C28A N3A 124.8(4) . . ?
O1A C28A C27A 129.9(4) . . ?
N3A C28A C27A 105.3(3) . . ?
O2A C29A N3A 124.9(4) . . ?
O2A C29A C30A 129.5(4) . . ?
N3A C29A C30A 105.6(3) . . ?
C27A C30A C29A 108.2(3) . . ?
C31A C30A C27A 122.1(4) . . ?
C31A C30A C29A 129.7(4) . . ?
C30A C31A C32A 117.5(4) . . ?
C25A C32A N2A 121.4(3) . . ?
C31A C32A N2A 118.2(3) . . ?
C31A C32A C25A 120.4(4) . . ?
C34A C33A N3A 119.7(4) . . ?
C34A C33A C38A 120.8(4) . . ?
C38A C33A N3A 119.4(4) . . ?
C33A C34A C35A 119.3(4) . . ?
C36A C35A C34A 120.3(4) . . ?
C37A C36A C35A 119.9(4) . . ?
C36A C37A C38A 120.4(5) . . ?
C33A C38A C37A 119.3(5) . . ?
C1B N1B C12B 108.5(3) . . ?
C1B N1B C25B 127.2(3) . . ?
C12B N1B C25B 124.1(3) . . ?
C13B N2B C24B 108.3(3) . . ?
C13B N2B C32B 125.1(3) . . ?
C24B N2B C32B 126.4(3) . . ?
C28B N3B C33B 122.7(3) . . ?
C29B N3B C28B 112.4(3) . . ?
C29B N3B C33B 124.7(3) . . ?
N1B C1B C6B 108.9(4) . . ?
C2B C1B N1B 129.5(4) . . ?
C2B C1B C6B 121.5(4) . . ?
C1B C2B C3B 117.7(4) . . ?
C2B C3B C4B 121.3(4) . . ?
C5B C4B C3B 120.6(4) . . ?
C4B C5B C6B 118.6(4) . . ?
C1B C6B C7B 106.9(4) . . ?
C5B C6B C1B 120.2(4) . . ?
C5B C6B C7B 132.9(4) . . ?
C8B C7B C6B 133.5(4) . . ?
C8B C7B C12B 119.2(4) . . ?
C12B C7B C6B 107.2(4) . . ?
C7B C8B C9B 119.1(4) . . ?
C10B C9B C8B 120.5(4) . . ?
C11B C10B C9B 121.7(4) . . ?
C10B C11B C12B 117.5(4) . . ?
N1B C12B C7B 108.4(4) . . ?
C11B C12B N1B 129.6(4) . . ?
C11B C12B C7B 122.0(4) . . ?
N2B C13B C18B 108.5(4) . . ?
C14B C13B N2B 129.6(4) . . ?
C14B C13B C18B 121.9(4) . . ?
C13B C14B C15B 117.4(4) . . ?
C16B C15B C14B 122.0(4) . . ?
C15B C16B C17B 120.5(4) . . ?
C16B C17B C18B 118.7(4) . . ?
C13B C18B C17B 119.5(4) . . ?
C13B C18B C19B 107.3(4) . . ?
C17B C18B C19B 133.2(4) . . ?
C20B C19B C18B 133.4(4) . . ?
C20B C19B C24B 119.5(4) . . ?
C24B C19B C18B 107.0(4) . . ?
C21B C20B C19B 118.8(4) . . ?
C20B C21B C22B 120.3(4) . . ?
C23B C22B C21B 122.0(5) . . ?
C24B C23B C22B 116.6(4) . . ?
C19B C24B N2B 108.8(4) . . ?
C23B C24B N2B 128.3(4) . . ?
C23B C24B C19B 122.8(4) . . ?
N1B C25B C32B 121.4(3) . . ?
C26B C25B N1B 118.2(3) . . ?
C26B C25B C32B 120.4(4) . . ?
C27B C26B C25B 118.2(4) . . ?
C26B C27B C28B 129.9(4) . . ?
C26B C27B C30B 121.6(4) . . ?
C30B C27B C28B 108.5(3) . . ?
O1B C28B N3B 124.9(4) . . ?
O1B C28B C27B 129.6(4) . . ?
N3B C28B C27B 105.4(3) . . ?
O2B C29B N3B 125.7(4) . . ?
O2B C29B C30B 129.0(4) . . ?
N3B C29B C30B 105.3(3) . . ?
C27B C30B C29B 108.4(3) . . ?
C31B C30B C27B 121.6(4) . . ?
C31B C30B C29B 130.0(4) . . ?
C30B C31B C32B 117.8(4) . . ?
N2B C32B C25B 121.1(4) . . ?
C31B C32B N2B 118.6(4) . . ?
C31B C32B C25B 120.3(4) . . ?
C34B C33B N3B 119.6(4) . . ?
C34B C33B C38B 121.7(4) . . ?
C38B C33B N3B 118.6(4) . . ?
C33B C34B C35B 118.8(5) . . ?
C36B C35B C34B 119.9(5) . . ?
C37B C36B C35B 120.6(5) . . ?
C36B C37B C38B 119.9(5) . . ?
C33B C38B C37B 119.0(5) . . ?
C1C N1C C12C 108.5(3) . . ?
C1C N1C C25C 126.9(3) . . ?
C12C N1C C25C 124.5(3) . . ?
C13C N2C C24C 108.5(3) . . ?
C13C N2C C32C 125.2(3) . . ?
C24C N2C C32C 126.2(3) . . ?
C28C N3C C33C 122.8(3) . . ?
C29C N3C C28C 112.2(3) . . ?
C29C N3C C33C 124.8(3) . . ?
N1C C1C C6C 108.8(4) . . ?
C2C C1C N1C 129.1(4) . . ?
C2C C1C C6C 122.0(4) . . ?
C1C C2C C3C 117.3(4) . . ?
C2C C3C C4C 121.2(4) . . ?
C5C C4C C3C 121.0(4) . . ?
C4C C5C C6C 118.7(4) . . ?
C1C C6C C7C 106.9(3) . . ?
C5C C6C C1C 119.7(4) . . ?
C5C C6C C7C 133.4(4) . . ?
C8C C7C C6C 133.6(4) . . ?
C8C C7C C12C 118.8(4) . . ?
C12C C7C C6C 107.5(4) . . ?
C9C C8C C7C 119.3(4) . . ?
C8C C9C C10C 120.9(4) . . ?
C9C C10C C11C 121.6(4) . . ?
C10C C11C C12C 116.9(4) . . ?
C7C C12C N1C 108.2(4) . . ?
C11C C12C N1C 129.1(4) . . ?
C11C C12C C7C 122.6(4) . . ?
C14C C13C N2C 129.8(4) . . ?
C14C C13C C18C 120.9(4) . . ?
C18C C13C N2C 109.3(4) . . ?
C15C C14C C13C 118.0(4) . . ?
C14C C15C C16C 121.3(4) . . ?
C17C C16C C15C 120.7(4) . . ?
C16C C17C C18C 118.6(4) . . ?
C13C C18C C19C 106.5(4) . . ?
C17C C18C C13C 120.5(4) . . ?
C17C C18C C19C 133.0(4) . . ?
C20C C19C C18C 133.2(4) . . ?
C20C C19C C24C 119.5(4) . . ?
C24C C19C C18C 107.2(4) . . ?
C21C C20C C19C 119.0(4) . . ?
C20C C21C C22C 120.5(4) . . ?
C23C C22C C21C 121.8(5) . . ?
C22C C23C C24C 117.4(4) . . ?
N2C C24C C19C 108.5(4) . . ?
C23C C24C N2C 129.6(4) . . ?
C23C C24C C19C 121.8(4) . . ?
N1C C25C C32C 121.3(3) . . ?
C26C C25C N1C 118.6(3) . . ?
C26C C25C C32C 120.2(3) . . ?
C27C C26C C25C 118.2(4) . . ?
C26C C27C C28C 130.5(4) . . ?
C26C C27C C30C 121.2(4) . . ?
C30C C27C C28C 108.2(3) . . ?
O1C C28C N3C 125.1(4) . . ?
O1C C28C C27C 129.5(4) . . ?
N3C C28C C27C 105.4(3) . . ?
O2C C29C N3C 125.3(4) . . ?
O2C C29C C30C 129.3(4) . . ?
N3C C29C C30C 105.4(3) . . ?
C27C C30C C29C 108.7(3) . . ?
C31C C30C C27C 121.6(4) . . ?
C31C C30C C29C 129.7(4) . . ?
C30C C31C C32C 118.0(4) . . ?
C25C C32C N2C 121.6(3) . . ?
C31C C32C N2C 117.7(3) . . ?
C31C C32C C25C 120.7(4) . . ?
C34C C33C N3C 119.8(4) . . ?
C34C C33C C38C 121.2(4) . . ?
C38C C33C N3C 119.0(4) . . ?
C33C C34C C35C 119.4(4) . . ?
C36C C35C C34C 119.8(5) . . ?
C35C C36C C37C 121.2(5) . . ?
C38C C37C C36C 119.4(5) . . ?
C37C C38C C33C 119.0(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
O1 C28 1.208(5) . ?
O2 C29 1.208(5) . ?
N1 C1 1.396(5) . ?
N1 C12 1.401(5) . ?
N1 C25 1.416(5) . ?
N2 C13 1.405(5) . ?
N2 C24 1.403(5) . ?
N2 C32 1.416(5) . ?
N3 C28 1.404(5) . ?
N3 C29 1.402(5) . ?
N3 C33 1.433(5) . ?
C1 C2 1.386(6) . ?
C1 C6 1.415(6) . ?
C2 C3 1.384(6) . ?
C3 C4 1.402(7) . ?
C4 C5 1.376(7) . ?
C5 C6 1.405(6) . ?
C6 C7 1.438(6) . ?
C7 C8 1.385(6) . ?
C7 C12 1.410(6) . ?
C8 C9 1.383(8) . ?
C9 C10 1.394(8) . ?
C10 C11 1.387(7) . ?
C11 C12 1.387(6) . ?
C13 C14 1.389(6) . ?
C13 C18 1.408(6) . ?
C14 C15 1.382(7) . ?
C15 C16 1.396(7) . ?
C16 C17 1.370(7) . ?
C17 C18 1.396(6) . ?
C18 C19 1.446(6) . ?
C19 C20 1.399(6) . ?
C19 C24 1.408(6) . ?
C20 C21 1.386(7) . ?
C21 C22 1.393(7) . ?
C22 C23 1.385(6) . ?
C23 C24 1.389(6) . ?
C25 C26 1.404(6) . ?
C25 C32 1.407(6) . ?
C26 C27 1.380(6) . ?
C27 C28 1.478(6) . ?
C27 C30 1.381(5) . ?
C29 C30 1.492(6) . ?
C30 C31 1.374(6) . ?
C31 C32 1.407(5) . ?
C33 C34 1.383(7) . ?
C33 C38 1.391(7) . ?
C34 C35 1.389(7) . ?
C35 C36 1.389(10) . ?
C36 C37 1.381(10) . ?
C37 C38 1.391(8) . ?
O1A C28A 1.209(5) . ?
O2A C29A 1.208(5) . ?
N1A C1A 1.400(5) . ?
N1A C12A 1.399(5) . ?
N1A C25A 1.416(5) . ?
N2A C13A 1.404(5) . ?
N2A C24A 1.397(5) . ?
N2A C32A 1.416(5) . ?
N3A C28A 1.412(5) . ?
N3A C29A 1.400(5) . ?
N3A C33A 1.429(5) . ?
C1A C2A 1.398(6) . ?
C1A C6A 1.416(6) . ?
C2A C3A 1.380(6) . ?
C3A C4A 1.406(7) . ?
C4A C5A 1.368(7) . ?
C5A C6A 1.397(6) . ?
C6A C7A 1.440(6) . ?
C7A C8A 1.387(6) . ?
C7A C12A 1.412(6) . ?
C8A C9A 1.378(7) . ?
C9A C10A 1.404(7) . ?
C10A C11A 1.386(6) . ?
C11A C12A 1.386(6) . ?
C13A C14A 1.394(6) . ?
C13A C18A 1.409(6) . ?
C14A C15A 1.380(7) . ?
C15A C16A 1.393(7) . ?
C16A C17A 1.381(7) . ?
C17A C18A 1.397(6) . ?
C18A C19A 1.445(6) . ?
C19A C20A 1.397(6) . ?
C19A C24A 1.404(6) . ?
C20A C21A 1.376(7) . ?
C21A C22A 1.396(7) . ?
C22A C23A 1.381(6) . ?
C23A C24A 1.391(6) . ?
C25A C26A 1.398(6) . ?
C25A C32A 1.410(5) . ?
C26A C27A 1.375(6) . ?
C27A C28A 1.477(6) . ?
C27A C30A 1.381(6) . ?
C29A C30A 1.490(5) . ?
C30A C31A 1.379(6) . ?
C31A C32A 1.401(5) . ?
C33A C34A 1.374(6) . ?
C33A C38A 1.385(6) . ?
C34A C35A 1.391(6) . ?
C35A C36A 1.383(8) . ?
C36A C37A 1.373(8) . ?
C37A C38A 1.388(7) . ?
O1B C28B 1.205(5) . ?
O2B C29B 1.202(5) . ?
N1B C1B 1.402(5) . ?
N1B C12B 1.403(5) . ?
N1B C25B 1.415(5) . ?
N2B C13B 1.402(5) . ?
N2B C24B 1.404(5) . ?
N2B C32B 1.410(5) . ?
N3B C28B 1.410(5) . ?
N3B C29B 1.396(5) . ?
N3B C33B 1.442(5) . ?
C1B C2B 1.386(6) . ?
C1B C6B 1.403(6) . ?
C2B C3B 1.387(7) . ?
C3B C4B 1.401(7) . ?
C4B C5B 1.384(8) . ?
C5B C6B 1.391(6) . ?
C6B C7B 1.453(6) . ?
C7B C8B 1.390(6) . ?
C7B C12B 1.408(6) . ?
C8B C9B 1.392(7) . ?
C9B C10B 1.388(7) . ?
C10B C11B 1.386(6) . ?
C11B C12B 1.387(6) . ?
C13B C14B 1.387(6) . ?
C13B C18B 1.403(6) . ?
C14B C15B 1.391(6) . ?
C15B C16B 1.385(7) . ?
C16B C17B 1.390(7) . ?
C17B C18B 1.404(6) . ?
C18B C19B 1.449(6) . ?
C19B C20B 1.394(6) . ?
C19B C24B 1.400(6) . ?
C20B C21B 1.389(7) . ?
C21B C22B 1.398(7) . ?
C22B C23B 1.391(6) . ?
C23B C24B 1.385(6) . ?
C25B C26B 1.396(5) . ?
C25B C32B 1.416(6) . ?
C26B C27B 1.375(6) . ?
C27B C28B 1.482(6) . ?
C27B C30B 1.390(5) . ?
C29B C30B 1.493(6) . ?
C30B C31B 1.378(6) . ?
C31B C32B 1.405(6) . ?
C33B C34B 1.374(7) . ?
C33B C38B 1.381(7) . ?
C34B C35B 1.395(7) . ?
C35B C36B 1.381(9) . ?
C36B C37B 1.380(9) . ?
C37B C38B 1.390(8) . ?
O1C C28C 1.206(5) . ?
O2C C29C 1.206(5) . ?
N1C C1C 1.399(5) . ?
N1C C12C 1.412(5) . ?
N1C C25C 1.414(5) . ?
N2C C13C 1.398(5) . ?
N2C C24C 1.403(5) . ?
N2C C32C 1.420(5) . ?
N3C C28C 1.409(5) . ?
N3C C29C 1.398(5) . ?
N3C C33C 1.438(5) . ?
C1C C2C 1.386(6) . ?
C1C C6C 1.407(6) . ?
C2C C3C 1.394(6) . ?
C3C C4C 1.398(7) . ?
C4C C5C 1.385(7) . ?
C5C C6C 1.394(6) . ?
C6C C7C 1.448(6) . ?
C7C C8C 1.390(6) . ?
C7C C12C 1.405(6) . ?
C8C C9C 1.384(7) . ?
C9C C10C 1.386(7) . ?
C10C C11C 1.390(6) . ?
C11C C12C 1.390(6) . ?
C13C C14C 1.397(6) . ?
C13C C18C 1.398(6) . ?
C14C C15C 1.387(6) . ?
C15C C16C 1.392(7) . ?
C16C C17C 1.387(7) . ?
C17C C18C 1.391(6) . ?
C18C C19C 1.461(6) . ?
C19C C20C 1.394(6) . ?
C19C C24C 1.403(6) . ?
C20C C21C 1.381(7) . ?
C21C C22C 1.398(7) . ?
C22C C23C 1.379(6) . ?
C23C C24C 1.391(6) . ?
C25C C26C 1.394(6) . ?
C25C C32C 1.417(5) . ?
C26C C27C 1.382(6) . ?
C27C C28C 1.483(6) . ?
C27C C30C 1.391(5) . ?
C29C C30C 1.483(6) . ?
C30C C31C 1.378(6) . ?
C31C C32C 1.389(6) . ?
C33C C34C 1.379(6) . ?
C33C C38C 1.386(6) . ?
C34C C35C 1.382(6) . ?
C35C C36C 1.365(8) . ?
C36C C37C 1.389(8) . ?
C37C C38C 1.383(7) . ?
