#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:26:32 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/39/1573982.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_1573982
loop_
_publ_author_name
'Sun, Haodong'
'Xiao, Yuxin'
'He, Yunfei'
'Wei, Xiaoyu'
'Zou, Jindou'
'Luo, Yuanda'
'Wu, Yazhang'
'Zhao, Jiaxin'
'Au, Vonika Ka-Man'
'Yu, Tao'
_publ_section_title
;
 3D printable organic room-temperature phosphorescent materials and
 printed real-time sensing and display devices.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              5299
_journal_page_last               5309
_journal_paper_doi               10.1039/d5sc00316d
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C44 H29 N O2'
_chemical_formula_sum            'C44 H29 N O2'
_chemical_formula_weight         603.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-10-06 deposited with the CCDC.	2025-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.433(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.739(2)
_cell_length_b                   16.068(2)
_cell_length_c                   13.9254(19)
_cell_measurement_reflns_used    2937
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.03
_cell_measurement_theta_min      2.54
_cell_volume                     3359.9(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.1083
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19309
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         1.356
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6476
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.2009
_refine_ls_R_factor_gt           0.0791
_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)+(0.1587P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2798
_reflns_number_total             7549
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc00316d6.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1573980--1573982.cif.'
_cod_database_code               1573982
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C009(H009), C00E(H00E), C00G(H00G), C00H(H00H), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.71107(19) 0.5053(2) 0.6952(2) 0.0518(8) Uani 1 1 d . . . . .
O002 O 0.31991(19) 0.1262(2) 0.1029(2) 0.0806(9) Uani 1 1 d . . . . .
C003 C 0.5762(2) 0.4451(2) 0.6205(2) 0.0436(9) Uani 1 1 d . . . . .
C004 C 0.5392(2) 0.3626(2) 0.4685(2) 0.0426(8) Uani 1 1 d . . . . .
C005 C 0.5716(2) 0.4879(2) 0.7097(3) 0.0449(9) Uani 1 1 d . . . . .
C006 C 0.5148(2) 0.3988(2) 0.5468(2) 0.0439(9) Uani 1 1 d . . . . .
H006 H 0.456998 0.392223 0.550085 0.053 Uiso 1 1 calc R U . . .
C007 C 0.3524(2) 0.2137(2) 0.2442(3) 0.0469(9) Uani 1 1 d . . . . .
C008 C 0.4753(2) 0.3113(2) 0.3911(3) 0.0437(9) Uani 1 1 d . . . . .
C009 C 0.5040(2) 0.4990(2) 0.7535(3) 0.0464(9) Uani 1 1 d . . . . .
H009 H 0.448177 0.475766 0.723468 0.056 Uiso 1 1 calc R U . . .
C00A C 0.6630(2) 0.4579(2) 0.6134(3) 0.0482(9) Uani 1 1 d . . . . .
C00B C 0.6554(2) 0.5229(2) 0.7541(3) 0.0469(9) Uani 1 1 d . . . . .
C00C C 0.4453(2) 0.5601(2) 0.8847(3) 0.0488(9) Uani 1 1 d . . . . .
C00D C 0.5186(2) 0.5438(2) 0.8407(3) 0.0501(9) Uani 1 1 d . . . . .
C00E C 0.3939(2) 0.2862(2) 0.4027(3) 0.0512(10) Uani 1 1 d . . . . .
H00E H 0.379913 0.301909 0.460424 0.061 Uiso 1 1 calc R U . . .
C00F C 0.2915(3) 0.1612(2) 0.1658(3) 0.0530(10) Uani 1 1 d . . . . .
C00G C 0.3338(2) 0.2389(2) 0.3312(3) 0.0543(10) Uani 1 1 d . . . . .
H00G H 0.280170 0.223657 0.341371 0.065 Uiso 1 1 calc R U . . .
C00H C 0.4933(2) 0.2845(2) 0.3046(3) 0.0521(10) Uani 1 1 d . . . . .
H00H H 0.546945 0.299386 0.294189 0.063 Uiso 1 1 calc R U . . .
C00I C 0.2999(2) 0.5939(3) 0.9585(3) 0.0543(10) Uani 1 1 d . . . . .
C00J C 0.7996(2) 0.5352(3) 0.7119(3) 0.0551(10) Uani 1 1 d . . . . .
C00K C 0.6269(2) 0.3761(2) 0.4659(3) 0.0545(10) Uani 1 1 d . . . . .
H00K H 0.644088 0.351796 0.414003 0.065 Uiso 1 1 calc R U . . .
C00L C 0.6719(2) 0.5692(2) 0.8426(3) 0.0557(10) Uani 1 1 d . . . . .
H00L H 0.727385 0.593023 0.872421 0.067 Uiso 1 1 calc R U . . .
C00M C 0.4337(2) 0.2365(2) 0.2335(3) 0.0549(10) Uani 1 1 d . . . . .
H00M H 0.448651 0.219004 0.176971 0.066 Uiso 1 1 calc R U . . .
C00N C 0.6040(2) 0.5784(2) 0.8842(3) 0.0536(10) Uani 1 1 d . . . . .
H00N H 0.614434 0.608730 0.943502 0.064 Uiso 1 1 calc R U . . .
C00O C 0.1985(3) 0.1462(3) 0.1605(3) 0.0568(10) Uani 1 1 d . . . . .
C00P C 0.6884(2) 0.4229(2) 0.5356(3) 0.0547(10) Uani 1 1 d . . . . .
H00P H 0.745514 0.430905 0.530686 0.066 Uiso 1 1 calc R U . . .
C00Q C 0.4436(3) 0.6302(3) 0.9432(3) 0.0593(11) Uani 1 1 d . . . . .
H00Q H 0.491486 0.666838 0.957722 0.071 Uiso 1 1 calc R U . . .
O00R O 0.1510(2) 0.5744(3) 0.9501(3) 0.1377(19) Uani 1 1 d . . . . .
C00S C 0.3736(3) 0.6468(2) 0.9801(3) 0.0594(11) Uani 1 1 d . . . . .
H00S H 0.375335 0.693767 1.019720 0.071 Uiso 1 1 calc R U . . .
C00T C 0.3719(3) 0.5070(3) 0.8651(3) 0.0612(11) Uani 1 1 d . . . . .
H00T H 0.371042 0.459276 0.827006 0.073 Uiso 1 1 calc R U . . .
C00U C 0.8205(3) 0.5812(3) 0.6384(3) 0.0636(11) Uani 1 1 d . . . . .
H00U H 0.777368 0.592392 0.577672 0.076 Uiso 1 1 calc R U . . .
C00V C 0.3011(3) 0.5233(3) 0.9004(3) 0.0641(11) Uani 1 1 d . . . . .
H00V H 0.253067 0.486790 0.885409 0.077 Uiso 1 1 calc R U . . .
C00W C 0.2213(3) 0.6755(3) 1.0675(3) 0.0645(12) Uani 1 1 d . . . . .
C00X C 0.2203(3) 0.6115(3) 0.9904(3) 0.0703(13) Uani 1 1 d . . . . .
C00Y C 0.1639(3) 0.0684(3) 0.1342(3) 0.0770(13) Uani 1 1 d . . . . .
H00Y H 0.200537 0.026790 0.122205 0.092 Uiso 1 1 calc R U . . .
C00Z C 0.2869(3) 0.6793(3) 1.1578(3) 0.0682(12) Uani 1 1 d . . . . .
H00Z H 0.335867 0.644014 1.170019 0.082 Uiso 1 1 calc R U . . .
C010 C 0.8627(3) 0.5205(3) 0.8024(3) 0.0765(14) Uani 1 1 d . . . . .
H010 H 0.848249 0.490436 0.852357 0.092 Uiso 1 1 calc R U . . .
C011 C 0.9061(3) 0.6104(3) 0.6560(4) 0.0793(14) Uani 1 1 d . . . . .
H011 H 0.920784 0.640595 0.606242 0.095 Uiso 1 1 calc R U . . .
C012 C 0.1428(3) 0.2081(3) 0.1764(4) 0.0798(14) Uani 1 1 d . . . . .
H012 H 0.164721 0.261544 0.193768 0.096 Uiso 1 1 calc R U . . .
C013 C 0.9695(3) 0.5958(4) 0.7453(4) 0.0874(16) Uani 1 1 d . . . . .
H013 H 1.027036 0.616057 0.756484 0.105 Uiso 1 1 calc R U . . .
C014 C 0.9480(3) 0.5510(4) 0.8185(4) 0.0921(17) Uani 1 1 d . . . . .
H014 H 0.991231 0.540925 0.879568 0.111 Uiso 1 1 calc R U . . .
C015 C 0.2810(4) 0.7353(4) 1.2314(4) 0.0930(17) Uani 1 1 d . . . . .
H015 H 0.324322 0.735682 1.293729 0.112 Uiso 1 1 calc R U . . .
C016 C 0.0781(4) 0.0506(4) 0.1253(4) 0.1063(19) Uani 1 1 d . . . . .
H016 H 0.056247 -0.002818 0.107442 0.128 Uiso 1 1 calc R U . . .
C017 C 0.0549(3) 0.1902(4) 0.1664(5) 0.111(2) Uani 1 1 d . . . . .
H017 H 0.017233 0.231907 0.175856 0.133 Uiso 1 1 calc R U . . .
C018 C 0.0231(4) 0.1113(5) 0.1425(5) 0.115(2) Uani 1 1 d . . . . .
H018 H -0.035652 0.098853 0.137996 0.138 Uiso 1 1 calc R U . . .
C019 C 0.1509(4) 0.7296(5) 1.0509(5) 0.130(3) Uani 1 1 d . . . . .
H019 H 0.105267 0.726830 0.990496 0.156 Uiso 1 1 calc R U . . .
C01A C 0.2112(5) 0.7901(5) 1.2121(6) 0.143(3) Uani 1 1 d . . . . .
H01A H 0.208127 0.828661 1.260695 0.172 Uiso 1 1 calc R U . . .
C01B C 0.1463(5) 0.7882(6) 1.1220(7) 0.178(4) Uani 1 1 d . . . . .
H01B H 0.099363 0.825842 1.108355 0.213 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00A N001 C00B 108.0(3) . . ?
C00A N001 C00J 125.7(3) . . ?
C00B N001 C00J 126.1(3) . . ?
C006 C003 C005 133.3(3) . . ?
C006 C003 C00A 119.8(3) . . ?
C00A C003 C005 106.8(3) . . ?
C006 C004 C008 121.0(3) . . ?
C006 C004 C00K 117.5(3) . . ?
C00K C004 C008 121.5(3) . . ?
C009 C005 C003 133.1(3) . . ?
C009 C005 C00B 120.0(3) . . ?
C00B C005 C003 106.9(3) . . ?
C003 C006 H006 119.8 . . ?
C004 C006 C003 120.4(3) . . ?
C004 C006 H006 119.8 . . ?
C00G C007 C00F 123.4(3) . . ?
C00M C007 C00F 119.2(3) . . ?
C00M C007 C00G 117.4(3) . . ?
C00E C008 C004 121.4(3) . . ?
C00H C008 C004 122.2(3) . . ?
C00H C008 C00E 116.3(3) . . ?
C005 C009 H009 119.7 . . ?
C00D C009 C005 120.6(3) . . ?
C00D C009 H009 119.7 . . ?
N001 C00A C003 108.8(3) . . ?
C00P C00A N001 130.6(3) . . ?
C00P C00A C003 120.6(3) . . ?
N001 C00B C005 109.5(3) . . ?
C00L C00B N001 130.1(3) . . ?
C00L C00B C005 120.5(3) . . ?
C00Q C00C C00D 122.5(3) . . ?
C00Q C00C C00T 116.7(3) . . ?
C00T C00C C00D 120.8(3) . . ?
C009 C00D C00C 120.9(3) . . ?
C009 C00D C00N 118.2(3) . . ?
C00N C00D C00C 120.8(3) . . ?
C008 C00E H00E 119.0 . . ?
C00G C00E C008 122.0(3) . . ?
C00G C00E H00E 119.0 . . ?
O002 C00F C007 119.4(4) . . ?
O002 C00F C00O 117.4(3) . . ?
C00O C00F C007 123.2(3) . . ?
C007 C00G H00G 119.6 . . ?
C00E C00G C007 120.8(3) . . ?
C00E C00G H00G 119.6 . . ?
C008 C00H H00H 119.1 . . ?
C00M C00H C008 121.8(3) . . ?
C00M C00H H00H 119.1 . . ?
C00S C00I C00X 122.9(4) . . ?
C00V C00I C00S 117.7(3) . . ?
C00V C00I C00X 119.3(4) . . ?
C00U C00J N001 119.9(3) . . ?
C010 C00J N001 119.7(4) . . ?
C010 C00J C00U 120.3(4) . . ?
C004 C00K H00K 118.1 . . ?
C00P C00K C004 123.7(3) . . ?
C00P C00K H00K 118.1 . . ?
C00B C00L H00L 121.0 . . ?
C00N C00L C00B 118.0(3) . . ?
C00N C00L H00L 121.0 . . ?
C007 C00M H00M 119.2 . . ?
C00H C00M C007 121.6(4) . . ?
C00H C00M H00M 119.2 . . ?
C00D C00N H00N 118.7 . . ?
C00L C00N C00D 122.7(3) . . ?
C00L C00N H00N 118.7 . . ?
C00Y C00O C00F 118.3(4) . . ?
C00Y C00O C012 118.6(4) . . ?
C012 C00O C00F 123.0(4) . . ?
C00A C00P H00P 121.0 . . ?
C00K C00P C00A 117.9(3) . . ?
C00K C00P H00P 121.0 . . ?
C00C C00Q H00Q 118.9 . . ?
C00S C00Q C00C 122.2(4) . . ?
C00S C00Q H00Q 118.9 . . ?
C00I C00S H00S 119.7 . . ?
C00Q C00S C00I 120.5(4) . . ?
C00Q C00S H00S 119.7 . . ?
C00C C00T H00T 119.1 . . ?
C00V C00T C00C 121.8(4) . . ?
C00V C00T H00T 119.1 . . ?
C00J C00U H00U 120.4 . . ?
C011 C00U C00J 119.3(4) . . ?
C011 C00U H00U 120.4 . . ?
C00I C00V H00V 119.5 . . ?
C00T C00V C00I 121.1(4) . . ?
C00T C00V H00V 119.5 . . ?
C00Z C00W C00X 122.5(4) . . ?
C00Z C00W C019 118.3(4) . . ?
C019 C00W C00X 119.0(4) . . ?
C00I C00X C00W 121.6(4) . . ?
O00R C00X C00I 119.3(4) . . ?
O00R C00X C00W 119.0(4) . . ?
C00O C00Y H00Y 119.2 . . ?
C016 C00Y C00O 121.7(5) . . ?
C016 C00Y H00Y 119.2 . . ?
C00W C00Z H00Z 119.7 . . ?
C00W C00Z C015 120.5(5) . . ?
C015 C00Z H00Z 119.7 . . ?
C00J C010 H010 120.3 . . ?
C00J C010 C014 119.3(4) . . ?
C014 C010 H010 120.3 . . ?
C00U C011 H011 119.5 . . ?
C013 C011 C00U 121.0(5) . . ?
C013 C011 H011 119.5 . . ?
C00O C012 H012 120.1 . . ?
C017 C012 C00O 119.9(5) . . ?
C017 C012 H012 120.1 . . ?
C011 C013 H013 120.2 . . ?
C011 C013 C014 119.5(4) . . ?
C014 C013 H013 120.2 . . ?
C010 C014 H014 119.7 . . ?
C013 C014 C010 120.6(5) . . ?
C013 C014 H014 119.7 . . ?
C00Z C015 H015 120.0 . . ?
C01A C015 C00Z 120.0(5) . . ?
C01A C015 H015 120.0 . . ?
C00Y C016 H016 120.0 . . ?
C00Y C016 C018 119.9(5) . . ?
C018 C016 H016 120.0 . . ?
C012 C017 H017 120.0 . . ?
C018 C017 C012 120.1(6) . . ?
C018 C017 H017 120.0 . . ?
C016 C018 H018 120.1 . . ?
C017 C018 C016 119.9(5) . . ?
C017 C018 H018 120.1 . . ?
C00W C019 H019 119.2 . . ?
C00W C019 C01B 121.6(6) . . ?
C01B C019 H019 119.2 . . ?
C015 C01A H01A 119.9 . . ?
C01B C01A C015 120.2(6) . . ?
C01B C01A H01A 119.9 . . ?
C019 C01B H01B 120.3 . . ?
C01A C01B C019 119.3(6) . . ?
C01A C01B H01B 120.3 . . ?
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 C00A 1.391(4) . ?
N001 C00B 1.396(4) . ?
N001 C00J 1.425(4) . ?
O002 C00F 1.232(4) . ?
C003 C005 1.440(5) . ?
C003 C006 1.395(5) . ?
C003 C00A 1.414(5) . ?
C004 C006 1.388(5) . ?
C004 C008 1.485(5) . ?
C004 C00K 1.408(5) . ?
C005 C009 1.389(5) . ?
C005 C00B 1.397(5) . ?
C006 H006 0.9300 . ?
C007 C00F 1.482(5) . ?
C007 C00G 1.389(5) . ?
C007 C00M 1.382(5) . ?
C008 C00E 1.397(5) . ?
C008 C00H 1.386(5) . ?
C009 H009 0.9300 . ?
C009 C00D 1.370(5) . ?
C00A C00P 1.381(5) . ?
C00B C00L 1.395(5) . ?
C00C C00D 1.483(5) . ?
C00C C00Q 1.394(5) . ?
C00C C00T 1.395(5) . ?
C00D C00N 1.412(5) . ?
C00E H00E 0.9300 . ?
C00E C00G 1.378(5) . ?
C00F C00O 1.463(5) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00H C00M 1.377(5) . ?
C00I C00S 1.397(5) . ?
C00I C00V 1.396(5) . ?
C00I C00X 1.477(5) . ?
C00J C00U 1.381(5) . ?
C00J C010 1.371(5) . ?
C00K H00K 0.9300 . ?
C00K C00P 1.373(5) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.368(5) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O C00Y 1.369(6) . ?
C00O C012 1.386(6) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.374(5) . ?
O00R C00X 1.222(5) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00V 1.373(5) . ?
C00U H00U 0.9300 . ?
C00U C011 1.377(5) . ?
C00V H00V 0.9300 . ?
C00W C00X 1.482(6) . ?
C00W C00Z 1.369(6) . ?
C00W C019 1.372(6) . ?
C00Y H00Y 0.9300 . ?
C00Y C016 1.350(6) . ?
C00Z H00Z 0.9300 . ?
C00Z C015 1.388(6) . ?
C010 H010 0.9300 . ?
C010 C014 1.383(6) . ?
C011 H011 0.9300 . ?
C011 C013 1.361(7) . ?
C012 H012 0.9300 . ?
C012 C017 1.378(6) . ?
C013 H013 0.9300 . ?
C013 C014 1.371(7) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C01A 1.370(8) . ?
C016 H016 0.9300 . ?
C016 C018 1.373(8) . ?
C017 H017 0.9300 . ?
C017 C018 1.367(9) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01B 1.383(9) . ?
C01A H01A 0.9300 . ?
C01A C01B 1.359(9) . ?
C01B H01B 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N001 C00A C00P C00K 177.7(4) . . . . ?
N001 C00B C00L C00N 178.5(4) . . . . ?
N001 C00J C00U C011 179.4(4) . . . . ?
N001 C00J C010 C014 -179.0(4) . . . . ?
O002 C00F C00O C00Y 37.0(6) . . . . ?
O002 C00F C00O C012 -140.1(4) . . . . ?
C003 C005 C009 C00D -180.0(4) . . . . ?
C003 C005 C00B N001 1.3(4) . . . . ?
C003 C005 C00B C00L 179.7(3) . . . . ?
C003 C00A C00P C00K 0.3(6) . . . . ?
C004 C008 C00E C00G 179.7(3) . . . . ?
C004 C008 C00H C00M 179.6(3) . . . . ?
C004 C00K C00P C00A 0.9(6) . . . . ?
C005 C003 C006 C004 -178.7(4) . . . . ?
C005 C003 C00A N001 1.0(4) . . . . ?
C005 C003 C00A C00P 178.9(3) . . . . ?
C005 C009 C00D C00C 176.3(3) . . . . ?
C005 C009 C00D C00N 0.2(5) . . . . ?
C005 C00B C00L C00N 0.4(6) . . . . ?
C006 C003 C005 C009 -0.7(7) . . . . ?
C006 C003 C005 C00B 179.6(4) . . . . ?
C006 C003 C00A N001 -179.8(3) . . . . ?
C006 C003 C00A C00P -1.9(5) . . . . ?
C006 C004 C008 C00E -10.6(5) . . . . ?
C006 C004 C008 C00H 170.4(3) . . . . ?
C006 C004 C00K C00P -0.4(6) . . . . ?
C007 C00F C00O C00Y -141.3(4) . . . . ?
C007 C00F C00O C012 41.6(6) . . . . ?
C008 C004 C006 C003 178.3(3) . . . . ?
C008 C004 C00K C00P -180.0(4) . . . . ?
C008 C00E C00G C007 0.4(6) . . . . ?
C008 C00H C00M C007 1.1(6) . . . . ?
C009 C005 C00B N001 -178.4(3) . . . . ?
C009 C005 C00B C00L 0.0(5) . . . . ?
C009 C00D C00N C00L 0.2(6) . . . . ?
C00A N001 C00B C005 -0.7(4) . . . . ?
C00A N001 C00B C00L -178.9(4) . . . . ?
C00A N001 C00J C00U 54.0(5) . . . . ?
C00A N001 C00J C010 -128.2(4) . . . . ?
C00A C003 C005 C009 178.3(4) . . . . ?
C00A C003 C005 C00B -1.4(4) . . . . ?
C00A C003 C006 C004 2.5(5) . . . . ?
C00B N001 C00A C003 -0.2(4) . . . . ?
C00B N001 C00A C00P -177.9(4) . . . . ?
C00B N001 C00J C00U -121.3(4) . . . . ?
C00B N001 C00J C010 56.5(6) . . . . ?
C00B C005 C009 C00D -0.3(5) . . . . ?
C00B C00L C00N C00D -0.5(6) . . . . ?
C00C C00D C00N C00L -175.9(4) . . . . ?
C00C C00Q C00S C00I -1.0(6) . . . . ?
C00C C00T C00V C00I -0.5(6) . . . . ?
C00D C00C C00Q C00S 177.1(4) . . . . ?
C00D C00C C00T C00V -176.4(4) . . . . ?
C00E C008 C00H C00M 0.6(6) . . . . ?
C00F C007 C00G C00E 178.5(3) . . . . ?
C00F C007 C00M C00H -179.3(4) . . . . ?
C00F C00O C00Y C016 -178.3(4) . . . . ?
C00F C00O C012 C017 177.6(4) . . . . ?
C00G C007 C00F O002 -164.0(4) . . . . ?
C00G C007 C00F C00O 14.3(6) . . . . ?
C00G C007 C00M C00H -2.0(6) . . . . ?
C00H C008 C00E C00G -1.3(5) . . . . ?
C00J N001 C00A C003 -176.2(3) . . . . ?
C00J N001 C00A C00P 6.2(6) . . . . ?
C00J N001 C00B C005 175.3(3) . . . . ?
C00J N001 C00B C00L -3.0(6) . . . . ?
C00J C00U C011 C013 -1.2(7) . . . . ?
C00J C010 C014 C013 0.4(8) . . . . ?
C00K C004 C006 C003 -1.3(5) . . . . ?
C00K C004 C008 C00E 169.0(3) . . . . ?
C00K C004 C008 C00H -10.0(5) . . . . ?
C00M C007 C00F O002 13.2(6) . . . . ?
C00M C007 C00F C00O -168.6(4) . . . . ?
C00M C007 C00G C00E 1.3(6) . . . . ?
C00O C00Y C016 C018 0.1(9) . . . . ?
C00O C012 C017 C018 1.1(9) . . . . ?
C00Q C00C C00D C009 -151.8(4) . . . . ?
C00Q C00C C00D C00N 24.1(6) . . . . ?
C00Q C00C C00T C00V 0.8(6) . . . . ?
C00S C00I C00V C00T -0.6(6) . . . . ?
C00S C00I C00X O00R 162.9(5) . . . . ?
C00S C00I C00X C00W -14.8(7) . . . . ?
C00T C00C C00D C009 25.2(6) . . . . ?
C00T C00C C00D C00N -158.9(4) . . . . ?
C00T C00C C00Q C00S 0.0(6) . . . . ?
C00U C00J C010 C014 -1.2(7) . . . . ?
C00U C011 C013 C014 0.3(8) . . . . ?
C00V C00I C00S C00Q 1.3(6) . . . . ?
C00V C00I C00X O00R -14.3(7) . . . . ?
C00V C00I C00X C00W 168.1(4) . . . . ?
C00W C00Z C015 C01A -3.1(8) . . . . ?
C00W C019 C01B C01A -2.7(14) . . . . ?
C00X C00I C00S C00Q -175.9(4) . . . . ?
C00X C00I C00V C00T 176.8(4) . . . . ?
C00X C00W C00Z C015 -174.1(4) . . . . ?
C00X C00W C019 C01B 177.1(7) . . . . ?
C00Y C00O C012 C017 0.5(7) . . . . ?
C00Y C016 C018 C017 1.5(10) . . . . ?
C00Z C00W C00X C00I -49.0(7) . . . . ?
C00Z C00W C00X O00R 133.4(5) . . . . ?
C00Z C00W C019 C01B 1.4(11) . . . . ?
C00Z C015 C01A C01B 1.8(12) . . . . ?
C010 C00J C00U C011 1.6(6) . . . . ?
C011 C013 C014 C010 0.1(8) . . . . ?
C012 C00O C00Y C016 -1.1(7) . . . . ?
C012 C017 C018 C016 -2.2(10) . . . . ?
C015 C01A C01B C019 1.0(15) . . . . ?
C019 C00W C00X C00I 135.5(5) . . . . ?
C019 C00W C00X O00R -42.1(8) . . . . ?
C019 C00W C00Z C015 1.5(8) . . . . ?
