#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:57:38 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265925 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/06/1560601.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_1560601
loop_
_publ_author_name
'Liu, Tiantian'
'Chen, Xiaojie'
'Zhao, Juan'
'Wei, Weichun'
'Mao, Zhu'
'Wu, William'
'Jiao, Shibo'
'Liu, Yang'
'Yang, Zhiyong'
'Chi, Zhenguo'
_publ_section_title
;
 Hybridized local and charge-transfer excited state fluorophores enabling
 organic light-emitting diodes with record high efficiencies close to 20%
;
_journal_issue                   14
_journal_name_full               'Chemical Science'
_journal_page_first              5171
_journal_page_last               5176
_journal_paper_doi               10.1039/D1SC00272D
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C58 H58 N4 S, C6 H14'
_chemical_formula_sum            'C64 H72 N4 S'
_chemical_formula_weight         929.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-12-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-04 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                114.757(4)
_cell_angle_beta                 104.294(4)
_cell_angle_gamma                93.279(5)
_cell_formula_units_Z            2
_cell_length_a                   12.0410(11)
_cell_length_b                   15.9608(15)
_cell_length_c                   16.4529(14)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    207(2)
_cell_measurement_theta_max      52.615
_cell_measurement_theta_min      2.696
_cell_volume                     2735.8(4)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      207.0
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0967
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41322
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         1.428
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7392
_exptl_absorpt_correction_T_min  0.6144
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.473
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         9284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1862
_refine_ls_R_factor_gt           0.1335
_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)+(0.1617P)²+7.7825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3389
_refine_ls_wR_factor_ref         0.3664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5992
_reflns_number_total             9284
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00272d2.cif
_cod_data_source_block           p-1
_cod_depositor_comments
'Adding full bibliography for 1560599--1560601.cif.'
_cod_database_code               1560601
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C004(H004), C00A(H00A), C00B(H00B), C00F(H00F), C00H(H00H), C00K(H00K),
 C00O(H00O), C00Q(H00Q), C00R(H00R), C00T(H00T), C00V(H00V), C00W(H00W),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01B(H01B)
2.c Idealised Me refined as rotating group:
 C01E(H01A,H01C,H01D), C01H(H01E,H01F,H01G), C01I(H01H,H01I,H01J), C01J(H01K,
 H01L,H01M), C01K(H01N,H01O,H01P), C01L(H01Q,H01R,H01S), C01M(H01T,H01U,H01V),
 C01N(H01W,H01X,H01Y), C01O(H01Z,H,HA), C01P(H01,HB,HC), C01Q(H0AA,HD,HE),
 C01R(H1AA,HF,HG), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.92201(16) 0.40247(16) 0.12578(12) 0.0779(6) Uani 1 1 d . . . . .
N002 N 0.2489(4) 0.3127(3) -0.1619(3) 0.0478(11) Uani 1 1 d . . . . .
N003 N 1.2170(4) 0.6972(3) 0.6752(3) 0.0483(11) Uani 1 1 d . . . . .
C004 C 0.7217(5) 0.5599(4) 0.3408(4) 0.0497(14) Uani 1 1 d . . . . .
H004 H 0.7079 0.5970 0.3979 0.060 Uiso 1 1 calc R . . . .
C005 C 0.2545(5) 0.2632(4) -0.2533(4) 0.0447(13) Uani 1 1 d . . . . .
C006 C 0.6363(4) 0.4643(4) 0.1707(4) 0.0427(13) Uani 1 1 d . . . . .
C007 C 0.7518(5) 0.4501(4) 0.1694(4) 0.0473(13) Uani 1 1 d . . . . .
C008 C 0.8473(5) 0.4905(4) 0.2529(4) 0.0472(13) Uani 1 1 d . . . . .
C009 C 1.1205(5) 0.6625(4) 0.5934(3) 0.0420(13) Uani 1 1 d . . . . .
C00A C 0.6255(5) 0.5193(4) 0.2573(4) 0.0500(14) Uani 1 1 d . . . . .
H00A H 0.5511 0.5309 0.2619 0.060 Uiso 1 1 calc R . . . .
C00B C 0.3537(4) 0.4387(4) -0.0071(4) 0.0452(13) Uani 1 1 d . . . . .
H00B H 0.2965 0.4750 -0.0139 0.054 Uiso 1 1 calc R . . . .
C00C C 0.9319(5) 0.5890(4) 0.4288(3) 0.0415(12) Uani 1 1 d . . . . .
C00D C 1.3306(5) 0.6797(4) 0.6792(4) 0.0436(13) Uani 1 1 d . . . . .
C00E C 0.8335(5) 0.5471(4) 0.3416(4) 0.0450(13) Uani 1 1 d . . . . .
C00F C 0.9205(5) 0.5895(4) 0.5111(4) 0.0435(13) Uani 1 1 d . . . . .
H00F H 0.8479 0.5651 0.5116 0.052 Uiso 1 1 calc R . . . .
C00G C 0.3442(4) 0.3494(4) -0.0780(4) 0.0453(13) Uani 1 1 d . . . . .
C00H C 0.4473(4) 0.4741(4) 0.0734(4) 0.0450(13) Uani 1 1 d . . . . .
H00H H 0.4515 0.5340 0.1216 0.054 Uiso 1 1 calc R . . . .
N00I N 0.9510(5) 0.4679(4) 0.2371(4) 0.0695(15) Uani 1 1 d . . . . .
C00J C 0.1316(5) 0.3155(4) -0.1666(4) 0.0450(13) Uani 1 1 d . . . . .
C00K C 0.4301(5) 0.2977(4) -0.0674(4) 0.0478(13) Uani 1 1 d . . . . .
H00K H 0.4234 0.2368 -0.1147 0.057 Uiso 1 1 calc R . . . .
C00L C 0.0637(4) 0.2670(4) -0.2612(3) 0.0398(12) Uani 1 1 d . . . . .
C00M C 0.5357(4) 0.4238(4) 0.0856(4) 0.0436(13) Uani 1 1 d . . . . .
N00N N 0.7843(4) 0.3983(4) 0.0905(4) 0.0672(15) Uani 1 1 d . . . . .
C00O C 1.0134(5) 0.6250(4) 0.5919(4) 0.0449(13) Uani 1 1 d . . . . .
H00O H 1.0038 0.6235 0.6463 0.054 Uiso 1 1 calc R . . . .
C00P C 1.2174(5) 0.7575(4) 0.7661(4) 0.0453(13) Uani 1 1 d . . . . .
C00Q C 1.0412(5) 0.6272(4) 0.4316(4) 0.0483(14) Uani 1 1 d . . . . .
H00Q H 1.0517 0.6275 0.3770 0.058 Uiso 1 1 calc R . . . .
C00R C 0.5254(5) 0.3340(4) 0.0117(4) 0.0458(13) Uani 1 1 d . . . . .
H00R H 0.5843 0.2986 0.0164 0.055 Uiso 1 1 calc R . . . .
C00S C 0.1417(4) 0.2347(4) -0.3160(3) 0.0420(12) Uani 1 1 d . . . . .
C00T C -0.0579(5) 0.2577(4) -0.2854(4) 0.0435(13) Uani 1 1 d . . . . .
H00T H -0.1030 0.2245 -0.3486 0.052 Uiso 1 1 calc R . . . .
C00U C 1.4026(5) 0.7282(4) 0.7727(3) 0.0435(13) Uani 1 1 d . . . . .
C00V C 0.1242(5) 0.1852(4) -0.4125(4) 0.0464(13) Uani 1 1 d . . . . .
H00V H 0.0482 0.1660 -0.4542 0.056 Uiso 1 1 calc R . . . .
C00W C 1.1335(5) 0.6643(4) 0.5125(4) 0.0494(14) Uani 1 1 d . . . . .
H00W H 1.2055 0.6909 0.5130 0.059 Uiso 1 1 calc R . . . .
C00X C 1.3302(5) 0.7776(4) 0.8273(4) 0.0444(13) Uani 1 1 d . . . . .
C00Y C 1.5192(5) 0.7185(4) 0.7945(4) 0.0473(13) Uani 1 1 d . . . . .
H00Y H 1.5670 0.7504 0.8570 0.057 Uiso 1 1 calc R . . . .
C00Z C 0.3510(5) 0.2451(4) -0.2870(4) 0.0516(14) Uani 1 1 d . . . . .
H00Z H 0.4274 0.2658 -0.2459 0.062 Uiso 1 1 calc R . . . .
C010 C 1.3526(5) 0.8388(4) 0.9223(4) 0.0494(14) Uani 1 1 d . . . . .
H010 H 1.4285 0.8537 0.9633 0.059 Uiso 1 1 calc R . . . .
C011 C -0.1119(5) 0.2975(4) -0.2160(4) 0.0482(13) Uani 1 1 d . . . . .
C012 C 0.3302(5) 0.1957(4) -0.3826(4) 0.0540(15) Uani 1 1 d . . . . .
H012 H 0.3945 0.1825 -0.4057 0.065 Uiso 1 1 calc R . . . .
C013 C 0.2185(5) 0.1643(4) -0.4472(4) 0.0526(15) Uani 1 1 d . . . . .
C014 C 1.5659(5) 0.6625(4) 0.7254(4) 0.0511(14) Uani 1 1 d . . . . .
C015 C 0.0785(5) 0.3539(4) -0.0965(4) 0.0555(15) Uani 1 1 d . . . . .
H015 H 0.1229 0.3856 -0.0331 0.067 Uiso 1 1 calc R . . . .
C016 C -0.0408(5) 0.3443(4) -0.1228(4) 0.0568(15) Uani 1 1 d . . . . .
H016 H -0.0767 0.3706 -0.0754 0.068 Uiso 1 1 calc R . . . .
C017 C 1.1529(6) 0.8554(4) 0.8926(4) 0.0604(16) Uani 1 1 d . . . . .
H017 H 1.0923 0.8815 0.9153 0.072 Uiso 1 1 calc R . . . .
C018 C 1.1278(5) 0.7976(4) 0.7984(4) 0.0553(15) Uani 1 1 d . . . . .
H018 H 1.0527 0.7855 0.7572 0.066 Uiso 1 1 calc R . . . .
C019 C 1.3749(5) 0.6224(4) 0.6091(4) 0.0528(15) Uani 1 1 d . . . . .
H019 H 1.3273 0.5891 0.5466 0.063 Uiso 1 1 calc R . . . .
C01A C 0.1956(6) 0.1080(5) -0.5530(4) 0.0639(17) Uani 1 1 d . . . . .
C01B C 1.4905(5) 0.6160(4) 0.6341(4) 0.0544(15) Uani 1 1 d . . . . .
H01B H 1.5209 0.5778 0.5866 0.065 Uiso 1 1 calc R . . . .
C01C C -0.2437(5) 0.2889(4) -0.2446(5) 0.0596(16) Uani 1 1 d . . . . .
C01D C 1.2642(6) 0.8778(4) 0.9570(4) 0.0567(16) Uani 1 1 d . . . . .
C01E C 0.1259(7) 0.1567(5) -0.6050(5) 0.078(2) Uani 1 1 d . . . . .
H01A H 0.0497 0.1584 -0.5951 0.117 Uiso 1 1 calc GR . . . .
H01C H 0.1168 0.1224 -0.6715 0.117 Uiso 1 1 calc GR . . . .
H01D H 0.1668 0.2202 -0.5815 0.117 Uiso 1 1 calc GR . . . .
C01F C 1.6952(5) 0.6548(4) 0.7499(4) 0.0582(15) Uani 1 1 d . . . . .
C01G C 1.2908(7) 0.9441(5) 1.0611(4) 0.074(2) Uani 1 1 d . . . . .
C01H C -0.3034(6) 0.1837(5) -0.2961(5) 0.079(2) Uani 1 1 d . . . . .
H01E H -0.2822 0.1524 -0.3533 0.119 Uiso 1 1 calc GR . . . .
H01F H -0.3874 0.1792 -0.3114 0.119 Uiso 1 1 calc GR . . . .
H01G H -0.2780 0.1540 -0.2557 0.119 Uiso 1 1 calc GR . . . .
C01I C 0.1225(7) 0.0093(5) -0.5860(5) 0.078(2) Uani 1 1 d . . . . .
H01H H 0.1657 -0.0230 -0.5537 0.118 Uiso 1 1 calc GR . . . .
H01I H 0.1072 -0.0271 -0.6531 0.118 Uiso 1 1 calc GR . . . .
H01J H 0.0492 0.0167 -0.5715 0.118 Uiso 1 1 calc GR . . . .
C01J C 0.3075(7) 0.0925(7) -0.5796(5) 0.102(3) Uani 1 1 d . . . . .
H01K H 0.3533 0.1524 -0.5629 0.153 Uiso 1 1 calc GR . . . .
H01L H 0.2888 0.0533 -0.6466 0.153 Uiso 1 1 calc GR . . . .
H01M H 0.3520 0.0617 -0.5462 0.153 Uiso 1 1 calc GR . . . .
C01K C -0.2893(6) 0.3336(6) -0.1613(6) 0.102(3) Uani 1 1 d . . . . .
H01N H -0.2627 0.3070 -0.1181 0.154 Uiso 1 1 calc GR . . . .
H01O H -0.3738 0.3216 -0.1826 0.154 Uiso 1 1 calc GR . . . .
H01P H -0.2605 0.4007 -0.1297 0.154 Uiso 1 1 calc GR . . . .
C01L C -0.2815(7) 0.3322(8) -0.3115(8) 0.116(4) Uani 1 1 d . . . . .
H01Q H -0.2488 0.3988 -0.2797 0.174 Uiso 1 1 calc GR . . . .
H01R H -0.3659 0.3236 -0.3319 0.174 Uiso 1 1 calc GR . . . .
H01S H -0.2539 0.3019 -0.3656 0.174 Uiso 1 1 calc GR . . . .
C01M C 1.3800(9) 1.0319(6) 1.0865(6) 0.111(3) Uani 1 1 d . . . . .
H01T H 1.4489 1.0125 1.0689 0.166 Uiso 1 1 calc GR . . . .
H01U H 1.4017 1.0721 1.1535 0.166 Uiso 1 1 calc GR . . . .
H01V H 1.3452 1.0662 1.0531 0.166 Uiso 1 1 calc GR . . . .
C01N C 1.7297(8) 0.6371(14) 0.8315(9) 0.204(9) Uani 1 1 d . . . . .
H01W H 1.7313 0.6930 0.8872 0.306 Uiso 1 1 calc GR . . . .
H01X H 1.8067 0.6207 0.8382 0.306 Uiso 1 1 calc GR . . . .
H01Y H 1.6743 0.5857 0.8236 0.306 Uiso 1 1 calc GR . . . .
C01O C 1.3555(12) 0.9005(7) 1.1203(6) 0.140(5) Uani 1 1 d . . . . .
H01Z H 1.3052 0.8454 1.1107 0.211 Uiso 1 1 calc GR . . . .
H H 1.3782 0.9457 1.1860 0.211 Uiso 1 1 calc GR . . . .
HA H 1.4246 0.8826 1.1022 0.211 Uiso 1 1 calc GR . . . .
C01P C 1.7677(9) 0.7406(9) 0.7650(13) 0.190(7) Uani 1 1 d . . . . .
H01 H 1.7551 0.7944 0.8161 0.285 Uiso 1 1 calc GR . . . .
HB H 1.7464 0.7488 0.7083 0.285 Uiso 1 1 calc GR . . . .
HC H 1.8492 0.7352 0.7804 0.285 Uiso 1 1 calc GR . . . .
C01Q C 1.7207(8) 0.5719(8) 0.6689(8) 0.136(4) Uani 1 1 d . . . . .
H0AA H 1.6715 0.5142 0.6545 0.204 Uiso 1 1 calc GR . . . .
HD H 1.8019 0.5665 0.6876 0.204 Uiso 1 1 calc GR . . . .
HE H 1.7048 0.5829 0.6138 0.204 Uiso 1 1 calc GR . . . .
C01R C 1.1859(10) 0.9784(11) 1.0880(7) 0.196(8) Uani 1 1 d . . . . .
H1AA H 1.1463 1.0034 1.0466 0.295 Uiso 1 1 calc GR . . . .
HF H 1.2101 1.0272 1.1522 0.295 Uiso 1 1 calc GR . . . .
HG H 1.1333 0.9267 1.0826 0.295 Uiso 1 1 calc GR . . . .
C2 C 0.7988(17) 0.9774(11) 0.2347(13) 0.174(6) Uani 1 1 d . . . . .
H2A H 0.8528 1.0354 0.2542 0.209 Uiso 1 1 calc R . . . .
H2B H 0.8380 0.9480 0.2727 0.209 Uiso 1 1 calc R . . . .
C3 C 0.7087(15) 1.0099(12) 0.2735(14) 0.175(6) Uani 1 1 d . . . . .
H3A H 0.6700 1.0415 0.2376 0.210 Uiso 1 1 calc R . . . .
H3B H 0.6533 0.9527 0.2542 0.210 Uiso 1 1 calc R . . . .
C4 C 0.8057(18) 0.9209(14) 0.1467(15) 0.199(8) Uani 1 1 d . . . . .
H4A H 0.7598 0.8598 0.1288 0.239 Uiso 1 1 calc R . . . .
H4B H 0.7609 0.9456 0.1061 0.239 Uiso 1 1 calc R . . . .
C5 C 0.9000(18) 0.9004(13) 0.1167(14) 0.210(8) Uani 1 1 d . . . . .
H5A H 0.8756 0.8661 0.0489 0.315 Uiso 1 1 calc GR . . . .
H5B H 0.9393 0.8622 0.1434 0.315 Uiso 1 1 calc GR . . . .
H5C H 0.9530 0.9581 0.1364 0.315 Uiso 1 1 calc GR . . . .
C6 C 0.6173(17) 1.0955(13) 0.3964(11) 0.222(9) Uani 1 1 d . . . . .
H6A H 0.5861 1.1383 0.3726 0.334 Uiso 1 1 calc GR . . . .
H6B H 0.6444 1.1276 0.4644 0.334 Uiso 1 1 calc GR . . . .
H6C H 0.5568 1.0420 0.3760 0.334 Uiso 1 1 calc GR . . . .
C7 C 0.711(2) 1.0646(14) 0.3620(15) 0.235(10) Uani 1 1 d . . . . .
H7A H 0.7663 1.1220 0.3822 0.282 Uiso 1 1 calc R . . . .
H7B H 0.7480 1.0330 0.3984 0.282 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 0.0033 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'
S S 0.1246 0.1234 '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
N00N S001 N00I 101.3(3) . . ?
C005 N002 C00G 126.5(4) . . ?
C005 N002 C00J 107.9(4) . . ?
C00J N002 C00G 125.5(4) . . ?
C00D N003 C009 126.0(4) . . ?
C00P N003 C009 126.3(5) . . ?
C00P N003 C00D 107.7(4) . . ?
C00A C004 H004 118.5 . . ?
C00E C004 H004 118.5 . . ?
C00E C004 C00A 123.0(5) . . ?
N002 C005 C00S 109.3(4) . . ?
N002 C005 C00Z 130.4(5) . . ?
C00S C005 C00Z 120.2(5) . . ?
C007 C006 C00M 122.8(5) . . ?
C00A C006 C007 115.1(5) . . ?
C00A C006 C00M 122.1(5) . . ?
C008 C007 C006 121.5(5) . . ?
N00N C007 C006 125.6(5) . . ?
N00N C007 C008 112.9(5) . . ?
C00E C008 C007 122.2(5) . . ?
N00I C008 C007 112.6(5) . . ?
N00I C008 C00E 125.2(5) . . ?
C00O C009 N003 120.9(5) . . ?
C00O C009 C00W 119.2(5) . . ?
C00W C009 N003 119.9(5) . . ?
C004 C00A H00A 118.4 . . ?
C006 C00A C004 123.1(5) . . ?
C006 C00A H00A 118.4 . . ?
C00G C00B H00B 120.1 . . ?
C00H C00B H00B 120.1 . . ?
C00H C00B C00G 119.9(5) . . ?
C00F C00C C00E 121.1(5) . . ?
C00F C00C C00Q 117.3(5) . . ?
C00Q C00C C00E 121.6(5) . . ?
N003 C00D C00U 109.1(4) . . ?
C019 C00D N003 130.3(5) . . ?
C019 C00D C00U 120.5(5) . . ?
C004 C00E C008 115.1(5) . . ?
C004 C00E C00C 122.2(5) . . ?
C008 C00E C00C 122.7(5) . . ?
C00C C00F H00F 119.3 . . ?
C00O C00F C00C 121.4(5) . . ?
C00O C00F H00F 119.3 . . ?
C00B C00G N002 120.4(5) . . ?
C00K C00G N002 120.4(5) . . ?
C00K C00G C00B 119.2(5) . . ?
C00B C00H H00H 119.0 . . ?
C00B C00H C00M 122.1(5) . . ?
C00M C00H H00H 119.0 . . ?
C008 N00I S001 106.6(4) . . ?
N002 C00J C00L 108.5(4) . . ?
C015 C00J N002 131.2(5) . . ?
C015 C00J C00L 120.2(5) . . ?
C00G C00K H00K 119.5 . . ?
C00R C00K C00G 121.0(5) . . ?
C00R C00K H00K 119.5 . . ?
C00J C00L C00S 107.4(4) . . ?
C00T C00L C00J 120.2(5) . . ?
C00T C00L C00S 132.4(5) . . ?
C00H C00M C006 121.0(5) . . ?
C00H C00M C00R 117.0(5) . . ?
C00R C00M C006 122.0(5) . . ?
C007 N00N S001 106.5(4) . . ?
C009 C00O H00O 119.8 . . ?
C00F C00O C009 120.4(5) . . ?
C00F C00O H00O 119.8 . . ?
N003 C00P C00X 109.0(5) . . ?
C018 C00P N003 129.9(5) . . ?
C018 C00P C00X 121.1(5) . . ?
C00C C00Q H00Q 119.3 . . ?
C00W C00Q C00C 121.5(5) . . ?
C00W C00Q H00Q 119.3 . . ?
C00K C00R C00M 120.8(5) . . ?
C00K C00R H00R 119.6 . . ?
C00M C00R H00R 119.6 . . ?
C005 C00S C00L 107.0(4) . . ?
C00V C00S C005 120.3(5) . . ?
C00V C00S C00L 132.7(5) . . ?
C00L C00T H00T 119.9 . . ?
C011 C00T C00L 120.1(5) . . ?
C011 C00T H00T 119.9 . . ?
C00D C00U C00X 106.6(5) . . ?
C00Y C00U C00D 119.5(5) . . ?
C00Y C00U C00X 133.9(5) . . ?
C00S C00V H00V 119.8 . . ?
C013 C00V C00S 120.4(5) . . ?
C013 C00V H00V 119.8 . . ?
C009 C00W H00W 119.9 . . ?
C00Q C00W C009 120.1(5) . . ?
C00Q C00W H00W 119.9 . . ?
C00P C00X C00U 107.6(4) . . ?
C010 C00X C00P 119.3(5) . . ?
C010 C00X C00U 133.1(5) . . ?
C00U C00Y H00Y 119.4 . . ?
C014 C00Y C00U 121.1(5) . . ?
C014 C00Y H00Y 119.4 . . ?
C005 C00Z H00Z 121.1 . . ?
C012 C00Z C005 117.8(5) . . ?
C012 C00Z H00Z 121.1 . . ?
C00X C010 H010 119.6 . . ?
C01D C010 C00X 120.9(5) . . ?
C01D C010 H010 119.6 . . ?
C00T C011 C016 117.6(5) . . ?
C00T C011 C01C 119.0(5) . . ?
C016 C011 C01C 123.4(5) . . ?
C00Z C012 H012 118.2 . . ?
C00Z C012 C013 123.5(5) . . ?
C013 C012 H012 118.2 . . ?
C00V C013 C012 117.8(5) . . ?
C00V C013 C01A 118.8(5) . . ?
C012 C013 C01A 123.4(5) . . ?
C00Y C014 C01B 116.9(5) . . ?
C00Y C014 C01F 120.5(5) . . ?
C01B C014 C01F 122.6(5) . . ?
C00J C015 H015 121.0 . . ?
C016 C015 C00J 118.1(5) . . ?
C016 C015 H015 121.0 . . ?
C011 C016 H016 118.1 . . ?
C015 C016 C011 123.7(5) . . ?
C015 C016 H016 118.1 . . ?
C018 C017 H017 118.2 . . ?
C018 C017 C01D 123.6(6) . . ?
C01D C017 H017 118.2 . . ?
C00P C018 H018 121.2 . . ?
C017 C018 C00P 117.7(6) . . ?
C017 C018 H018 121.2 . . ?
C00D C019 H019 121.2 . . ?
C01B C019 C00D 117.7(5) . . ?
C01B C019 H019 121.2 . . ?
C013 C01A C01I 108.7(5) . . ?
C01E C01A C013 110.6(5) . . ?
C01E C01A C01I 108.2(6) . . ?
C01J C01A C013 112.3(6) . . ?
C01J C01A C01E 109.6(6) . . ?
C01J C01A C01I 107.4(6) . . ?
C014 C01B H01B 117.8 . . ?
C019 C01B C014 124.3(5) . . ?
C019 C01B H01B 117.8 . . ?
C011 C01C C01H 110.2(5) . . ?
C011 C01C C01L 110.0(6) . . ?
C01K C01C C011 112.6(5) . . ?
C01K C01C C01H 105.8(6) . . ?
C01K C01C C01L 110.0(7) . . ?
C01L C01C C01H 108.0(6) . . ?
C010 C01D C017 117.4(5) . . ?
C010 C01D C01G 119.8(6) . . ?
C017 C01D C01G 122.7(6) . . ?
C01A C01E H01A 109.5 . . ?
C01A C01E H01C 109.5 . . ?
C01A C01E H01D 109.5 . . ?
H01A C01E H01C 109.5 . . ?
H01A C01E H01D 109.5 . . ?
H01C C01E H01D 109.5 . . ?
C014 C01F C01Q 111.2(6) . . ?
C01N C01F C014 111.4(6) . . ?
C01N C01F C01P 111.0(11) . . ?
C01N C01F C01Q 106.2(9) . . ?
C01P C01F C014 110.0(6) . . ?
C01P C01F C01Q 106.9(9) . . ?
C01D C01G C01M 109.2(6) . . ?
C01O C01G C01D 110.5(6) . . ?
C01O C01G C01M 103.2(8) . . ?
C01R C01G C01D 113.4(7) . . ?
C01R C01G C01M 107.0(9) . . ?
C01R C01G C01O 112.9(9) . . ?
C01C C01H H01E 109.5 . . ?
C01C C01H H01F 109.5 . . ?
C01C C01H H01G 109.5 . . ?
H01E C01H H01F 109.5 . . ?
H01E C01H H01G 109.5 . . ?
H01F C01H H01G 109.5 . . ?
C01A C01I H01H 109.5 . . ?
C01A C01I H01I 109.5 . . ?
C01A C01I H01J 109.5 . . ?
H01H C01I H01I 109.5 . . ?
H01H C01I H01J 109.5 . . ?
H01I C01I H01J 109.5 . . ?
C01A C01J H01K 109.5 . . ?
C01A C01J H01L 109.5 . . ?
C01A C01J H01M 109.5 . . ?
H01K C01J H01L 109.5 . . ?
H01K C01J H01M 109.5 . . ?
H01L C01J H01M 109.5 . . ?
C01C C01K H01N 109.5 . . ?
C01C C01K H01O 109.5 . . ?
C01C C01K H01P 109.5 . . ?
H01N C01K H01O 109.5 . . ?
H01N C01K H01P 109.5 . . ?
H01O C01K H01P 109.5 . . ?
C01C C01L H01Q 109.5 . . ?
C01C C01L H01R 109.5 . . ?
C01C C01L H01S 109.5 . . ?
H01Q C01L H01R 109.5 . . ?
H01Q C01L H01S 109.5 . . ?
H01R C01L H01S 109.5 . . ?
C01G C01M H01T 109.5 . . ?
C01G C01M H01U 109.5 . . ?
C01G C01M H01V 109.5 . . ?
H01T C01M H01U 109.5 . . ?
H01T C01M H01V 109.5 . . ?
H01U C01M H01V 109.5 . . ?
C01F C01N H01W 109.5 . . ?
C01F C01N H01X 109.5 . . ?
C01F C01N H01Y 109.5 . . ?
H01W C01N H01X 109.5 . . ?
H01W C01N H01Y 109.5 . . ?
H01X C01N H01Y 109.5 . . ?
C01G C01O H01Z 109.5 . . ?
C01G C01O H 109.5 . . ?
C01G C01O HA 109.5 . . ?
H01Z C01O H 109.5 . . ?
H01Z C01O HA 109.5 . . ?
H C01O HA 109.5 . . ?
C01F C01P H01 109.5 . . ?
C01F C01P HB 109.5 . . ?
C01F C01P HC 109.5 . . ?
H01 C01P HB 109.5 . . ?
H01 C01P HC 109.5 . . ?
HB C01P HC 109.5 . . ?
C01F C01Q H0AA 109.5 . . ?
C01F C01Q HD 109.5 . . ?
C01F C01Q HE 109.5 . . ?
H0AA C01Q HD 109.5 . . ?
H0AA C01Q HE 109.5 . . ?
HD C01Q HE 109.5 . . ?
C01G C01R H1AA 109.5 . . ?
C01G C01R HF 109.5 . . ?
C01G C01R HG 109.5 . . ?
H1AA C01R HF 109.5 . . ?
H1AA C01R HG 109.5 . . ?
HF C01R HG 109.5 . . ?
H2A C2 H2B 105.2 . . ?
C3 C2 H2A 103.2 . . ?
C3 C2 H2B 103.2 . . ?
C4 C2 H2A 103.2 . . ?
C4 C2 H2B 103.2 . . ?
C4 C2 C3 136(2) . . ?
C2 C3 H3A 104.5 . . ?
C2 C3 H3B 104.5 . . ?
H3A C3 H3B 105.6 . . ?
C7 C3 C2 131(2) . . ?
C7 C3 H3A 104.5 . . ?
C7 C3 H3B 104.5 . . ?
C2 C4 H4A 104.8 . . ?
C2 C4 H4B 104.8 . . ?
H4A C4 H4B 105.8 . . ?
C5 C4 C2 130(2) . . ?
C5 C4 H4A 104.8 . . ?
C5 C4 H4B 104.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
C3 C7 C6 129(2) . . ?
C3 C7 H7A 105.2 . . ?
C3 C7 H7B 105.2 . . ?
C6 C7 H7A 105.2 . . ?
C6 C7 H7B 105.2 . . ?
H7A C7 H7B 105.9 . . ?
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
S001 N00I 1.615(5) . ?
S001 N00N 1.604(5) . ?
N002 C005 1.396(7) . ?
N002 C00G 1.424(6) . ?
N002 C00J 1.400(7) . ?
N003 C009 1.414(6) . ?
N003 C00D 1.403(7) . ?
N003 C00P 1.398(7) . ?
C004 H004 0.9400 . ?
C004 C00A 1.425(7) . ?
C004 C00E 1.371(8) . ?
C005 C00S 1.400(7) . ?
C005 C00Z 1.402(8) . ?
C006 C007 1.425(8) . ?
C006 C00A 1.369(8) . ?
C006 C00M 1.470(7) . ?
C007 C008 1.421(7) . ?
C007 N00N 1.382(7) . ?
C008 C00E 1.416(8) . ?
C008 N00I 1.376(8) . ?
C009 C00O 1.381(8) . ?
C009 C00W 1.389(8) . ?
C00A H00A 0.9400 . ?
C00B H00B 0.9400 . ?
C00B C00G 1.388(7) . ?
C00B C00H 1.381(7) . ?
C00C C00E 1.475(7) . ?
C00C C00F 1.390(7) . ?
C00C C00Q 1.400(8) . ?
C00D C00U 1.409(7) . ?
C00D C019 1.388(8) . ?
C00F H00F 0.9400 . ?
C00F C00O 1.380(7) . ?
C00G C00K 1.383(7) . ?
C00H H00H 0.9400 . ?
C00H C00M 1.395(7) . ?
C00J C00L 1.408(7) . ?
C00J C015 1.389(8) . ?
C00K H00K 0.9400 . ?
C00K C00R 1.378(7) . ?
C00L C00S 1.430(7) . ?
C00L C00T 1.401(7) . ?
C00M C00R 1.411(7) . ?
C00O H00O 0.9400 . ?
C00P C00X 1.402(7) . ?
C00P C018 1.390(8) . ?
C00Q H00Q 0.9400 . ?
C00Q C00W 1.375(7) . ?
C00R H00R 0.9400 . ?
C00S C00V 1.398(7) . ?
C00T H00T 0.9400 . ?
C00T C011 1.391(8) . ?
C00U C00X 1.435(8) . ?
C00U C00Y 1.395(8) . ?
C00V H00V 0.9400 . ?
C00V C013 1.389(8) . ?
C00W H00W 0.9400 . ?
C00X C010 1.397(7) . ?
C00Y H00Y 0.9400 . ?
C00Y C014 1.390(8) . ?
C00Z H00Z 0.9400 . ?
C00Z C012 1.379(8) . ?
C010 H010 0.9400 . ?
C010 C01D 1.388(8) . ?
C011 C016 1.402(8) . ?
C011 C01C 1.519(8) . ?
C012 H012 0.9400 . ?
C012 C013 1.400(8) . ?
C013 C01A 1.529(8) . ?
C014 C01B 1.394(8) . ?
C014 C01F 1.535(8) . ?
C015 H015 0.9400 . ?
C015 C016 1.374(8) . ?
C016 H016 0.9400 . ?
C017 H017 0.9400 . ?
C017 C018 1.373(8) . ?
C017 C01D 1.404(9) . ?
C018 H018 0.9400 . ?
C019 H019 0.9400 . ?
C019 C01B 1.374(8) . ?
C01A C01E 1.521(9) . ?
C01A C01I 1.562(10) . ?
C01A C01J 1.519(10) . ?
C01B H01B 0.9400 . ?
C01C C01H 1.557(9) . ?
C01C C01K 1.512(10) . ?
C01C C01L 1.525(10) . ?
C01D C01G 1.525(8) . ?
C01E H01A 0.9700 . ?
C01E H01C 0.9700 . ?
C01E H01D 0.9700 . ?
C01F C01N 1.453(11) . ?
C01F C01P 1.473(12) . ?
C01F C01Q 1.548(11) . ?
C01G C01M 1.551(11) . ?
C01G C01O 1.515(12) . ?
C01G C01R 1.498(13) . ?
C01H H01E 0.9700 . ?
C01H H01F 0.9700 . ?
C01H H01G 0.9700 . ?
C01I H01H 0.9700 . ?
C01I H01I 0.9700 . ?
C01I H01J 0.9700 . ?
C01J H01K 0.9700 . ?
C01J H01L 0.9700 . ?
C01J H01M 0.9700 . ?
C01K H01N 0.9700 . ?
C01K H01O 0.9700 . ?
C01K H01P 0.9700 . ?
C01L H01Q 0.9700 . ?
C01L H01R 0.9700 . ?
C01L H01S 0.9700 . ?
C01M H01T 0.9700 . ?
C01M H01U 0.9700 . ?
C01M H01V 0.9700 . ?
C01N H01W 0.9700 . ?
C01N H01X 0.9700 . ?
C01N H01Y 0.9700 . ?
C01O H01Z 0.9700 . ?
C01O H 0.9700 . ?
C01O HA 0.9700 . ?
C01P H01 0.9700 . ?
C01P HB 0.9700 . ?
C01P HC 0.9700 . ?
C01Q H0AA 0.9700 . ?
C01Q HD 0.9700 . ?
C01Q HE 0.9700 . ?
C01R H1AA 0.9700 . ?
C01R HF 0.9700 . ?
C01R HG 0.9700 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 C3 1.41(2) . ?
C2 C4 1.37(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C7 1.34(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 C5 1.35(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C6 C7 1.41(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
