#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:59:08 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281378 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568287.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_1568287
loop_
_publ_author_name
'Hu, Yuan'
'Huang, Jin-Yu'
'Yan, Ru-Jie'
'Chen, Zhi-Chao'
'Ouyang, Qin'
'Du, Wei'
'Chen, Ying-Chun'
_publ_section_title
;
 Diastereodivergent cis- and trans-fused [4 + 2] annulations
 of cyclic 1,3-dienes and 1-azadienes via ligand-controlled
 palladium catalysis.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              1896
_journal_page_last               1901
_journal_paper_doi               10.1039/d2sc06813c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C28 H25 N O3 S'
_chemical_formula_sum            'C28 H25 N O3 S'
_chemical_formula_weight         455.55
_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     dual
_audit_creation_date             2020-11-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-17 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                92.051(3)
_cell_angle_beta                 93.362(3)
_cell_angle_gamma                94.406(3)
_cell_formula_units_Z            4
_cell_length_a                   11.6139(7)
_cell_length_b                   13.4764(10)
_cell_length_c                   14.9925(10)
_cell_measurement_reflns_used    8699
_cell_measurement_temperature    290
_cell_measurement_theta_max      20.565
_cell_measurement_theta_min      2.414
_cell_volume                     2333.7(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      290.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1297
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            85300
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         1.997
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0942 before and 0.0658 after correction. The Ratio of minimum to maximum transmission is 0.9291. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.043
_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     597
_refine_ls_number_reflns         10757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0603
_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)+(0.0288P)²+0.8674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1605
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5467
_reflns_number_total             10757
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06813c2.cif
_cod_data_source_block           12
_cod_depositor_comments
'Adding full bibliography for 1568280--1568287.cif.'
_cod_database_code               1568287
_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.
;
_shelx_estimated_absorpt_t_max   0.967
_shelx_estimated_absorpt_t_min   0.951
_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 Ternary CH refined with riding coordinates:
 C00A(H00A), C00F(H00F), C00L(H00L), C00N(H00N), C00X(H00X), C00Y(H00Y)
2.b Secondary CH2 refined with riding coordinates:
 C014(H01J,H01K), C01B(H01M,H01O), C01C(H01A,H01B), C01I(H01C,H01D)
2.c Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01L), C01D(H01P),
 C01F(H01Q), C01G(H01G), C01H(H01H), C01J(H01T), C01K(H01U), C01L(H01V),
 C01M(H01W), C01N(H01N), C01O(H01X), C01P(H01Y), C01R(H01R), C01S(H01S)
2.d Idealised Me refined as rotating group:
 C01T(H01E,H01F,H01I), C01U(H01Z,H,HA)
;
_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 0.23586(6) 0.13437(6) 0.78884(5) 0.0567(2) Uani 1 1 d . . . . .
S002 S 0.25849(8) 0.76593(7) 0.40998(6) 0.0785(3) Uani 1 1 d . . . . .
O003 O 0.07335(16) 0.53937(14) 0.61053(12) 0.0585(5) Uani 1 1 d . . . . .
O004 O 0.43241(16) 0.09080(14) 1.07411(12) 0.0590(5) Uani 1 1 d . . . . .
O005 O 0.21053(17) 0.20902(16) 0.72721(13) 0.0698(6) Uani 1 1 d . . . . .
O006 O 0.14415(16) 0.07689(17) 0.82706(13) 0.0746(6) Uani 1 1 d . . . . .
N007 N 0.31321(17) 0.19316(16) 0.87377(13) 0.0499(5) Uani 1 1 d . . . . .
N008 N 0.1891(2) 0.75573(18) 0.50275(16) 0.0638(6) Uani 1 1 d . . . . .
C009 C 0.3315(2) 0.14431(19) 0.95547(17) 0.0479(6) Uani 1 1 d . . . . .
C00A C 0.5519(2) 0.1656(2) 0.96061(18) 0.0527(7) Uani 1 1 d . . . . .
H00A H 0.5918 0.1047 0.9522 0.063 Uiso 1 1 calc R . . . .
O00B O 0.3543(2) 0.7063(2) 0.41830(17) 0.1052(9) Uani 1 1 d . . . . .
O00C O 0.2775(2) 0.87017(19) 0.39721(19) 0.1103(9) Uani 1 1 d . . . . .
C00D C 0.2481(2) 0.1081(2) 1.01776(17) 0.0518(7) Uani 1 1 d . . . . .
C00E C -0.1147(2) 0.67031(19) 0.63317(18) 0.0512(7) Uani 1 1 d . . . . .
C00F C 0.4179(2) 0.2553(2) 0.84921(17) 0.0534(7) Uani 1 1 d . . . . .
H00F H 0.4083 0.2627 0.7845 0.064 Uiso 1 1 calc R . . . .
C00G C 0.4373(2) 0.13342(19) 0.99194(17) 0.0497(6) Uani 1 1 d . . . . .
C00H C 0.0679(2) 0.6265(2) 0.56565(17) 0.0529(7) Uani 1 1 d . . . . .
C00I C 0.3159(3) 0.0752(2) 1.08831(18) 0.0554(7) Uani 1 1 d . . . . .
C00J C 0.3244(2) 0.0530(2) 0.73760(17) 0.0504(7) Uani 1 1 d . . . . .
C00K C 0.1883(2) 0.5191(2) 0.61398(18) 0.0563(7) Uani 1 1 d . . . . .
C00L C 0.5311(2) 0.2066(2) 0.86541(18) 0.0556(7) Uani 1 1 d . . . . .
H00L H 0.5272 0.1487 0.8235 0.067 Uiso 1 1 calc R . . . .
C00M C 0.1730(2) 0.6619(2) 0.54267(18) 0.0551(7) Uani 1 1 d . . . . .
C00N C -0.0465(2) 0.6655(2) 0.54977(18) 0.0548(7) Uani 1 1 d . . . . .
H00N H -0.0908 0.6159 0.5093 0.066 Uiso 1 1 calc R . . . .
C00O C 0.6259(2) 0.2301(2) 1.03100(19) 0.0563(7) Uani 1 1 d . . . . .
C00P C 0.2549(2) 0.5929(2) 0.57367(18) 0.0562(7) Uani 1 1 d . . . . .
C00Q C 0.4219(3) 0.3585(2) 0.89065(19) 0.0627(8) Uani 1 1 d . . . . .
H00Q H 0.3543 0.3828 0.9098 0.075 Uiso 1 1 calc R . . . .
C00R C 0.3825(3) 0.0823(2) 0.66453(18) 0.0609(7) Uani 1 1 d . . . . .
H00R H 0.3725 0.1442 0.6410 0.073 Uiso 1 1 calc R . . . .
C00S C -0.0635(2) 0.6998(2) 0.71685(19) 0.0575(7) Uani 1 1 d . . . . .
H00S H 0.0156 0.7175 0.7230 0.069 Uiso 1 1 calc R . . . .
C00T C 0.1650(3) 0.7146(2) 0.3219(2) 0.0634(8) Uani 1 1 d . . . . .
C00U C 0.1002(3) 0.8792(2) 0.5953(2) 0.0684(8) Uani 1 1 d . . . . .
H00U H 0.1730 0.8916 0.6245 0.082 Uiso 1 1 calc R . . . .
C00V C 0.1286(3) 0.1003(2) 1.0232(2) 0.0631(8) Uani 1 1 d . . . . .
H00V H 0.0803 0.1221 0.9776 0.076 Uiso 1 1 calc R . . . .
C00W C 0.5798(3) 0.2967(2) 1.08871(19) 0.0631(8) Uani 1 1 d . . . . .
H00W H 0.5006 0.3033 1.0852 0.076 Uiso 1 1 calc R . . . .
C00X C -0.0300(2) 0.7609(2) 0.49444(19) 0.0607(8) Uani 1 1 d . . . . .
H00X H -0.0366 0.7381 0.4314 0.073 Uiso 1 1 calc R . . . .
C00Y C 0.0887(2) 0.8180(2) 0.5098(2) 0.0612(8) Uani 1 1 d . . . . .
H00Y H 0.0943 0.8653 0.4618 0.073 Uiso 1 1 calc R . . . .
C00Z C 0.3737(3) 0.5820(3) 0.5723(2) 0.0704(8) Uani 1 1 d . . . . .
H00Z H 0.4226 0.6303 0.5478 0.084 Uiso 1 1 calc R . . . .
C010 C -0.2318(2) 0.6417(2) 0.6276(2) 0.0660(8) Uani 1 1 d . . . . .
H010 H -0.2680 0.6198 0.5727 0.079 Uiso 1 1 calc R . . . .
C011 C 0.5203(3) 0.4155(2) 0.9003(2) 0.0749(9) Uani 1 1 d . . . . .
H011 H 0.5172 0.4806 0.9221 0.090 Uiso 1 1 calc R . . . .
C012 C 0.2302(3) 0.4367(2) 0.6515(2) 0.0712(9) Uani 1 1 d . . . . .
H012 H 0.1825 0.3897 0.6787 0.085 Uiso 1 1 calc R . . . .
C013 C -0.1282(3) 0.7032(2) 0.7909(2) 0.0697(8) Uani 1 1 d . . . . .
H013 H -0.0928 0.7246 0.8463 0.084 Uiso 1 1 calc R . . . .
C014 C -0.1213(3) 0.8356(3) 0.5049(2) 0.0723(9) Uani 1 1 d . . . . .
H01J H -0.1972 0.7997 0.4989 0.087 Uiso 1 1 calc R . . . .
H01K H -0.1167 0.8812 0.4564 0.087 Uiso 1 1 calc R . . . .
C015 C 0.2724(3) 0.0332(2) 1.1630(2) 0.0721(9) Uani 1 1 d . . . . .
H015 H 0.3201 0.0110 1.2090 0.087 Uiso 1 1 calc R . . . .
C016 C 0.1535(3) 0.0260(2) 1.1652(2) 0.0769(10) Uani 1 1 d . . . . .
H016 H 0.1197 -0.0024 1.2139 0.092 Uiso 1 1 calc R . . . .
C017 C 0.4558(3) 0.0196(3) 0.6261(2) 0.0734(9) Uani 1 1 d . . . . .
H017 H 0.4963 0.0405 0.5776 0.088 Uiso 1 1 calc R . . . .
C018 C 0.0838(3) 0.0595(2) 1.0977(2) 0.0731(9) Uani 1 1 d . . . . .
H018 H 0.0041 0.0546 1.1023 0.088 Uiso 1 1 calc R . . . .
C019 C 0.3379(3) -0.0392(2) 0.7715(2) 0.0711(9) Uani 1 1 d . . . . .
H019 H 0.2989 -0.0597 0.8209 0.085 Uiso 1 1 calc R . . . .
C01A C 0.0117(3) 0.9159(2) 0.6305(2) 0.0727(9) Uani 1 1 d . . . . .
H01L H 0.0258 0.9568 0.6818 0.087 Uiso 1 1 calc R . . . .
C01B C -0.1101(3) 0.8966(2) 0.5939(2) 0.0723(9) Uani 1 1 d . . . . .
H01M H -0.1431 0.9598 0.5851 0.087 Uiso 1 1 calc R . . . .
H01O H -0.1545 0.8611 0.6373 0.087 Uiso 1 1 calc R . . . .
C01C C 0.6293(3) 0.2794(3) 0.8362(2) 0.0744(9) Uani 1 1 d . . . . .
H01A H 0.7025 0.2516 0.8500 0.089 Uiso 1 1 calc R . . . .
H01B H 0.6206 0.2845 0.7718 0.089 Uiso 1 1 calc R . . . .
C01D C 0.3468(3) 0.4275(3) 0.6466(2) 0.0771(9) Uani 1 1 d . . . . .
H01P H 0.3791 0.3721 0.6699 0.092 Uiso 1 1 calc R . . . .
C01E C 0.4700(3) -0.0729(3) 0.6580(2) 0.0763(9) Uani 1 1 d . . . . .
C01F C 0.4166(3) 0.4988(3) 0.6078(2) 0.0800(10) Uani 1 1 d . . . . .
H01Q H 0.4952 0.4904 0.6056 0.096 Uiso 1 1 calc R . . . .
C01G C 0.4108(3) -0.1009(3) 0.7306(3) 0.0855(11) Uani 1 1 d . . . . .
H01G H 0.4199 -0.1635 0.7531 0.103 Uiso 1 1 calc R . . . .
C01H C 0.7431(3) 0.2199(3) 1.0399(3) 0.0865(10) Uani 1 1 d . . . . .
H01H H 0.7755 0.1739 1.0032 0.104 Uiso 1 1 calc R . . . .
C01I C 0.6341(3) 0.3833(3) 0.8792(2) 0.0850(11) Uani 1 1 d . . . . .
H01C H 0.6834 0.3855 0.9339 0.102 Uiso 1 1 calc R . . . .
H01D H 0.6694 0.4301 0.8392 0.102 Uiso 1 1 calc R . . . .
C01J C 0.1511(3) 0.6138(3) 0.3056(3) 0.0812(10) Uani 1 1 d . . . . .
H01T H 0.1897 0.5713 0.3423 0.097 Uiso 1 1 calc R . . . .
C01K C -0.2965(3) 0.6449(3) 0.7030(3) 0.0802(10) Uani 1 1 d . . . . .
H01U H -0.3755 0.6262 0.6978 0.096 Uiso 1 1 calc R . . . .
C01L C -0.2448(3) 0.6752(3) 0.7834(3) 0.0803(10) Uani 1 1 d . . . . .
H01V H -0.2880 0.6771 0.8337 0.096 Uiso 1 1 calc R . . . .
C01M C 0.1075(3) 0.7760(3) 0.2673(3) 0.0847(11) Uani 1 1 d . . . . .
H01W H 0.1152 0.8445 0.2788 0.102 Uiso 1 1 calc R . . . .
C01N C 0.6509(4) 0.3539(3) 1.1519(2) 0.0881(11) Uani 1 1 d . . . . .
H01N H 0.6197 0.3996 1.1897 0.106 Uiso 1 1 calc R . . . .
C01O C 0.0790(4) 0.5758(3) 0.2338(3) 0.0993(13) Uani 1 1 d . . . . .
H01X H 0.0683 0.5071 0.2236 0.119 Uiso 1 1 calc R . . . .
C01P C 0.0385(4) 0.7360(4) 0.1958(3) 0.1016(14) Uani 1 1 d . . . . .
H01Y H 0.0011 0.7787 0.1585 0.122 Uiso 1 1 calc R . . . .
C01Q C 0.0228(4) 0.6364(5) 0.1773(3) 0.1003(13) Uani 1 1 d . . . . .
C01R C 0.8131(4) 0.2773(4) 1.1028(3) 0.1147(15) Uani 1 1 d . . . . .
H01R H 0.8924 0.2710 1.1072 0.138 Uiso 1 1 calc R . . . .
C01S C 0.7667(4) 0.3426(4) 1.1581(3) 0.1125(15) Uani 1 1 d . . . . .
H01S H 0.8142 0.3802 1.2008 0.135 Uiso 1 1 calc R . . . .
C01T C 0.5497(4) -0.1413(4) 0.6138(3) 0.1244(16) Uani 1 1 d . . . . .
H01E H 0.5084 -0.1776 0.5641 0.187 Uiso 1 1 calc GR . . . .
H01F H 0.5765 -0.1873 0.6564 0.187 Uiso 1 1 calc GR . . . .
H01I H 0.6148 -0.1023 0.5931 0.187 Uiso 1 1 calc GR . . . .
C01U C -0.0542(5) 0.5951(5) 0.0973(4) 0.177(3) Uani 1 1 d . . . . .
H01Z H -0.0572 0.5236 0.0957 0.265 Uiso 1 1 calc GR . . . .
H H -0.0233 0.6192 0.0435 0.265 Uiso 1 1 calc GR . . . .
HA H -0.1307 0.6161 0.1022 0.265 Uiso 1 1 calc GR . . . .
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'
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
O005 S001 O006 120.22(13) . . ?
O005 S001 N007 105.85(12) . . ?
O005 S001 C00J 107.89(13) . . ?
O006 S001 N007 106.07(11) . . ?
O006 S001 C00J 108.59(13) . . ?
N007 S001 C00J 107.60(12) . . ?
N008 S002 C00T 107.47(13) . . ?
O00B S002 N008 107.18(14) . . ?
O00B S002 O00C 119.95(18) . . ?
O00B S002 C00T 107.95(16) . . ?
O00C S002 N008 105.90(15) . . ?
O00C S002 C00T 107.80(17) . . ?
C00H O003 C00K 105.8(2) . . ?
C00G O004 C00I 105.5(2) . . ?
C009 N007 S001 119.94(17) . . ?
C009 N007 C00F 112.8(2) . . ?
C00F N007 S001 115.26(16) . . ?
C00M N008 S002 120.3(2) . . ?
C00M N008 C00Y 113.6(2) . . ?
C00Y N008 S002 115.67(19) . . ?
N007 C009 C00D 129.6(2) . . ?
C00G C009 N007 122.3(2) . . ?
C00G C009 C00D 107.8(2) . . ?
C00G C00A H00A 106.0 . . ?
C00G C00A C00L 107.1(2) . . ?
C00G C00A C00O 112.1(2) . . ?
C00L C00A H00A 106.0 . . ?
C00O C00A H00A 106.0 . . ?
C00O C00A C00L 118.7(2) . . ?
C00I C00D C009 104.0(2) . . ?
C00I C00D C00V 118.2(2) . . ?
C00V C00D C009 137.8(3) . . ?
C00S C00E C00N 122.7(2) . . ?
C010 C00E C00N 119.8(3) . . ?
C010 C00E C00S 117.5(3) . . ?
N007 C00F H00F 105.9 . . ?
N007 C00F C00L 114.1(2) . . ?
N007 C00F C00Q 111.3(2) . . ?
C00L C00F H00F 105.9 . . ?
C00Q C00F H00F 105.9 . . ?
C00Q C00F C00L 112.8(2) . . ?
O004 C00G C00A 118.4(2) . . ?
C009 C00G O004 111.4(2) . . ?
C009 C00G C00A 130.1(2) . . ?
O003 C00H C00N 117.9(2) . . ?
C00M C00H O003 111.5(2) . . ?
C00M C00H C00N 130.6(3) . . ?
O004 C00I C00D 111.2(2) . . ?
C015 C00I O004 124.6(3) . . ?
C015 C00I C00D 124.2(3) . . ?
C00R C00J S001 119.8(2) . . ?
C00R C00J C019 120.0(3) . . ?
C019 C00J S001 120.1(2) . . ?
O003 C00K C00P 110.8(3) . . ?
C012 C00K O003 124.3(3) . . ?
C012 C00K C00P 124.9(3) . . ?
C00A C00L H00L 106.1 . . ?
C00F C00L C00A 115.3(2) . . ?
C00F C00L H00L 106.1 . . ?
C00F C00L C01C 107.5(2) . . ?
C01C C00L C00A 114.9(2) . . ?
C01C C00L H00L 106.1 . . ?
N008 C00M C00P 131.6(3) . . ?
C00H C00M N008 121.0(3) . . ?
C00H C00M C00P 107.2(2) . . ?
C00E C00N H00N 105.3 . . ?
C00E C00N C00X 118.6(2) . . ?
C00H C00N C00E 113.4(2) . . ?
C00H C00N H00N 105.3 . . ?
C00H C00N C00X 107.8(2) . . ?
C00X C00N H00N 105.3 . . ?
C00W C00O C00A 122.7(2) . . ?
C01H C00O C00A 119.0(3) . . ?
C01H C00O C00W 118.2(3) . . ?
C00K C00P C00M 104.7(2) . . ?
C00K C00P C00Z 117.1(3) . . ?
C00Z C00P C00M 138.2(3) . . ?
C00F C00Q H00Q 119.6 . . ?
C011 C00Q C00F 120.9(3) . . ?
C011 C00Q H00Q 119.6 . . ?
C00J C00R H00R 120.1 . . ?
C00J C00R C017 119.8(3) . . ?
C017 C00R H00R 120.1 . . ?
C00E C00S H00S 119.5 . . ?
C013 C00S C00E 121.0(3) . . ?
C013 C00S H00S 119.5 . . ?
C01J C00T S002 120.6(3) . . ?
C01M C00T S002 119.7(3) . . ?
C01M C00T C01J 119.7(4) . . ?
C00Y C00U H00U 118.8 . . ?
C01A C00U H00U 118.8 . . ?
C01A C00U C00Y 122.4(3) . . ?
C00D C00V H00V 120.8 . . ?
C018 C00V C00D 118.4(3) . . ?
C018 C00V H00V 120.8 . . ?
C00O C00W H00W 119.7 . . ?
C00O C00W C01N 120.6(3) . . ?
C01N C00W H00W 119.7 . . ?
C00N C00X H00X 106.2 . . ?
C00Y C00X C00N 114.6(2) . . ?
C00Y C00X H00X 106.2 . . ?
C00Y C00X C014 107.6(2) . . ?
C014 C00X C00N 115.3(2) . . ?
C014 C00X H00X 106.2 . . ?
N008 C00Y C00X 114.9(2) . . ?
N008 C00Y H00Y 106.1 . . ?
C00U C00Y N008 110.5(3) . . ?
C00U C00Y C00X 112.5(2) . . ?
C00U C00Y H00Y 106.1 . . ?
C00X C00Y H00Y 106.1 . . ?
C00P C00Z H00Z 120.6 . . ?
C01F C00Z C00P 118.7(3) . . ?
C01F C00Z H00Z 120.6 . . ?
C00E C010 H010 119.4 . . ?
C00E C010 C01K 121.1(3) . . ?
C01K C010 H010 119.4 . . ?
C00Q C011 H011 117.6 . . ?
C00Q C011 C01I 124.9(3) . . ?
C01I C011 H011 117.6 . . ?
C00K C012 H012 121.9 . . ?
C00K C012 C01D 116.2(3) . . ?
C01D C012 H012 121.9 . . ?
C00S C013 H013 119.9 . . ?
C01L C013 C00S 120.3(3) . . ?
C01L C013 H013 119.9 . . ?
C00X C014 H01J 108.6 . . ?
C00X C014 H01K 108.6 . . ?
C00X C014 C01B 114.8(3) . . ?
H01J C014 H01K 107.5 . . ?
C01B C014 H01J 108.6 . . ?
C01B C014 H01K 108.6 . . ?
C00I C015 H015 122.2 . . ?
C00I C015 C016 115.6(3) . . ?
C016 C015 H015 122.2 . . ?
C015 C016 H016 119.0 . . ?
C018 C016 C015 121.9(3) . . ?
C018 C016 H016 119.0 . . ?
C00R C017 H017 119.3 . . ?
C01E C017 C00R 121.3(3) . . ?
C01E C017 H017 119.3 . . ?
C00V C018 H018 119.1 . . ?
C016 C018 C00V 121.7(3) . . ?
C016 C018 H018 119.1 . . ?
C00J C019 H019 120.7 . . ?
C00J C019 C01G 118.7(3) . . ?
C01G C019 H019 120.7 . . ?
C00U C01A H01L 117.8 . . ?
C00U C01A C01B 124.4(3) . . ?
C01B C01A H01L 117.8 . . ?
C014 C01B H01M 109.0 . . ?
C014 C01B H01O 109.0 . . ?
C01A C01B C014 113.0(3) . . ?
C01A C01B H01M 109.0 . . ?
C01A C01B H01O 109.0 . . ?
H01M C01B H01O 107.8 . . ?
C00L C01C H01A 108.5 . . ?
C00L C01C H01B 108.5 . . ?
H01A C01C H01B 107.5 . . ?
C01I C01C C00L 115.0(2) . . ?
C01I C01C H01A 108.5 . . ?
C01I C01C H01B 108.5 . . ?
C012 C01D H01P 119.4 . . ?
C012 C01D C01F 121.2(3) . . ?
C01F C01D H01P 119.4 . . ?
C017 C01E C01G 118.0(3) . . ?
C017 C01E C01T 120.4(4) . . ?
C01G C01E C01T 121.6(4) . . ?
C00Z C01F C01D 121.9(3) . . ?
C00Z C01F H01Q 119.1 . . ?
C01D C01F H01Q 119.1 . . ?
C019 C01G H01G 118.9 . . ?
C01E C01G C019 122.2(3) . . ?
C01E C01G H01G 118.9 . . ?
C00O C01H H01H 119.6 . . ?
C00O C01H C01R 120.7(4) . . ?
C01R C01H H01H 119.6 . . ?
C011 C01I C01C 113.8(3) . . ?
C011 C01I H01C 108.8 . . ?
C011 C01I H01D 108.8 . . ?
C01C C01I H01C 108.8 . . ?
C01C C01I H01D 108.8 . . ?
H01C C01I H01D 107.7 . . ?
C00T C01J H01T 120.4 . . ?
C00T C01J C01O 119.2(4) . . ?
C01O C01J H01T 120.4 . . ?
C010 C01K H01U 120.0 . . ?
C01L C01K C010 120.1(3) . . ?
C01L C01K H01U 120.0 . . ?
C013 C01L H01V 120.0 . . ?
C01K C01L C013 120.0(3) . . ?
C01K C01L H01V 120.0 . . ?
C00T C01M H01W 120.2 . . ?
C00T C01M C01P 119.7(4) . . ?
C01P C01M H01W 120.2 . . ?
C00W C01N H01N 120.2 . . ?
C01S C01N C00W 119.6(4) . . ?
C01S C01N H01N 120.2 . . ?
C01J C01O H01X 119.1 . . ?
C01Q C01O C01J 121.9(4) . . ?
C01Q C01O H01X 119.1 . . ?
C01M C01P H01Y 118.8 . . ?
C01Q C01P C01M 122.3(4) . . ?
C01Q C01P H01Y 118.8 . . ?
C01O C01Q C01U 122.0(6) . . ?
C01P C01Q C01O 117.3(4) . . ?
C01P C01Q C01U 120.8(5) . . ?
C01H C01R H01R 119.9 . . ?
C01S C01R C01H 120.2(4) . . ?
C01S C01R H01R 119.9 . . ?
C01N C01S H01S 119.6 . . ?
C01R C01S C01N 120.7(4) . . ?
C01R C01S H01S 119.6 . . ?
C01E C01T H01E 109.5 . . ?
C01E C01T H01F 109.5 . . ?
C01E C01T H01I 109.5 . . ?
H01E C01T H01F 109.5 . . ?
H01E C01T H01I 109.5 . . ?
H01F C01T H01I 109.5 . . ?
C01Q C01U H01Z 109.5 . . ?
C01Q C01U H 109.5 . . ?
C01Q C01U HA 109.5 . . ?
H01Z C01U H 109.5 . . ?
H01Z C01U HA 109.5 . . ?
H C01U HA 109.5 . . ?
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
S001 O005 1.426(2) . ?
S001 O006 1.428(2) . ?
S001 N007 1.655(2) . ?
S001 C00J 1.747(3) . ?
S002 N008 1.652(2) . ?
S002 O00B 1.424(3) . ?
S002 O00C 1.427(3) . ?
S002 C00T 1.747(4) . ?
O003 C00H 1.378(3) . ?
O003 C00K 1.382(3) . ?
O004 C00G 1.380(3) . ?
O004 C00I 1.384(3) . ?
N007 C009 1.424(3) . ?
N007 C00F 1.494(3) . ?
N008 C00M 1.422(4) . ?
N008 C00Y 1.495(4) . ?
C009 C00D 1.454(3) . ?
C009 C00G 1.336(4) . ?
C00A H00A 0.9800 . ?
C00A C00G 1.476(4) . ?
C00A C00L 1.561(4) . ?
C00A C00O 1.523(4) . ?
C00D C00I 1.387(4) . ?
C00D C00V 1.391(4) . ?
C00E C00N 1.521(4) . ?
C00E C00S 1.388(4) . ?
C00E C010 1.381(4) . ?
C00F H00F 0.9800 . ?
C00F C00L 1.525(4) . ?
C00F C00Q 1.499(4) . ?
C00H C00M 1.345(4) . ?
C00H C00N 1.476(4) . ?
C00I C015 1.378(4) . ?
C00J C00R 1.374(4) . ?
C00J C019 1.377(4) . ?
C00K C00P 1.390(4) . ?
C00K C012 1.372(4) . ?
C00L H00L 0.9800 . ?
C00L C01C 1.540(4) . ?
C00M C00P 1.450(4) . ?
C00N H00N 0.9800 . ?
C00N C00X 1.561(4) . ?
C00O C00W 1.383(4) . ?
C00O C01H 1.378(4) . ?
C00P C00Z 1.399(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C011 1.325(4) . ?
C00R H00R 0.9300 . ?
C00R C017 1.379(4) . ?
C00S H00S 0.9300 . ?
C00S C013 1.378(4) . ?
C00T C01J 1.368(4) . ?
C00T C01M 1.366(4) . ?
C00U H00U 0.9300 . ?
C00U C00Y 1.493(4) . ?
C00U C01A 1.303(4) . ?
C00V H00V 0.9300 . ?
C00V C018 1.373(4) . ?
C00W H00W 0.9300 . ?
C00W C01N 1.390(4) . ?
C00X H00X 0.9800 . ?
C00X C00Y 1.527(4) . ?
C00X C014 1.528(4) . ?
C00Y H00Y 0.9800 . ?
C00Z H00Z 0.9300 . ?
C00Z C01F 1.375(4) . ?
C010 H010 0.9300 . ?
C010 C01K 1.395(4) . ?
C011 H011 0.9300 . ?
C011 C01I 1.471(5) . ?
C012 H012 0.9300 . ?
C012 C01D 1.375(4) . ?
C013 H013 0.9300 . ?
C013 C01L 1.374(4) . ?
C014 H01J 0.9700 . ?
C014 H01K 0.9700 . ?
C014 C01B 1.535(4) . ?
C015 H015 0.9300 . ?
C015 C016 1.379(5) . ?
C016 H016 0.9300 . ?
C016 C018 1.370(5) . ?
C017 H017 0.9300 . ?
C017 C01E 1.369(5) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01G 1.385(5) . ?
C01A H01L 0.9300 . ?
C01A C01B 1.488(4) . ?
C01B H01M 0.9700 . ?
C01B H01O 0.9700 . ?
C01C H01A 0.9700 . ?
C01C H01B 0.9700 . ?
C01C C01I 1.517(5) . ?
C01D H01P 0.9300 . ?
C01D C01F 1.376(5) . ?
C01E C01G 1.369(5) . ?
C01E C01T 1.519(5) . ?
C01F H01Q 0.9300 . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01H C01R 1.383(5) . ?
C01I H01C 0.9700 . ?
C01I H01D 0.9700 . ?
C01J H01T 0.9300 . ?
C01J C01O 1.382(6) . ?
C01K H01U 0.9300 . ?
C01K C01L 1.351(5) . ?
C01L H01V 0.9300 . ?
C01M H01W 0.9300 . ?
C01M C01P 1.369(6) . ?
C01N H01N 0.9300 . ?
C01N C01S 1.363(6) . ?
C01O H01X 0.9300 . ?
C01O C01Q 1.370(6) . ?
C01P H01Y 0.9300 . ?
C01P C01Q 1.357(6) . ?
C01Q C01U 1.516(7) . ?
C01R H01R 0.9300 . ?
C01R C01S 1.350(6) . ?
C01S H01S 0.9300 . ?
C01T H01E 0.9600 . ?
C01T H01F 0.9600 . ?
C01T H01I 0.9600 . ?
C01U H01Z 0.9600 . ?
C01U H 0.9600 . ?
C01U HA 0.9600 . ?
