# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gsy610
_database_code_depnum_ccdc_archive 'CCDC 2261277'
loop_
_audit_author_name
_audit_author_address
'Mei-Xiang Wang'
;Tsinghua University
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_audit_creation_date             2023-03-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 F4 O8'
_chemical_formula_sum            'C36 H32 F4 O8'
_chemical_formula_weight         668.61
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O F'
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'
F F 0.0727 0.0534 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   21.2891(4)
_cell_length_b                   8.10320(10)
_cell_length_c                   36.4586(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6289.47(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15560
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      64.9240
_cell_measurement_theta_min      4.2750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            57052
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        65.105
_diffrn_reflns_theta_max         65.105
_diffrn_reflns_theta_min         4.153
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -18.00   1.00    2.28    --  -42.06 -38.00 -60.00   98
  2  ω   -116.00 -18.00   1.00    2.28    --  -42.06 -38.00  30.00   98
  3  ω   -116.00 -18.00   1.00    2.28    --  -42.06 -38.00  60.00   98
  4  ω    -70.00  31.00   1.00    2.28    --  -42.06  57.00-150.00  101
  5  ω    103.00 165.00   1.00    9.13    --   89.04  77.00  30.00   62
  6  ω     13.00 122.00   1.00    9.13    --   89.04 -77.00 -30.00  109
  7  ω     97.00 162.00   1.00    9.13    --   89.04 125.00-120.00   65
  8  ω     60.00 161.00   1.00    9.13    --   89.04  61.00  90.00  101
  9  ω     27.00 112.00   1.00    9.13    --   89.04-125.00-120.00   85
 10  ω     27.00 112.00   1.00    9.13    --   89.04-125.00  60.00   85
 11  ω     97.00 162.00   1.00    9.13    --   89.04 125.00   0.00   65
 12  ω     27.00 112.00   1.00    9.13    --   89.04-125.00-180.00   85
 13  ω     13.00 117.00   1.00    9.13    --   89.04 -30.00  60.00  104
 14  ω     27.00 112.00   1.00    9.13    --   89.04-125.00 -30.00   85
 15  ω    106.00 163.00   1.00    9.13    --   89.04  77.00 -30.00   57
 16  ω    114.00 160.00   1.00    9.13    --   89.04  77.00 120.00   46
 17  ω    107.00 164.00   1.00    9.13    --   89.04  77.00-180.00   57
 18  ω     88.00 120.00   1.00    9.13    --   89.04 141.00  30.00   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0013793000
_diffrn_orient_matrix_UB_12      0.0421898000
_diffrn_orient_matrix_UB_13      0.0088003000
_diffrn_orient_matrix_UB_21      0.0718429000
_diffrn_orient_matrix_UB_22      0.0010131000
_diffrn_orient_matrix_UB_23      -0.0228725000
_diffrn_orient_matrix_UB_31      -0.0087608000
_diffrn_orient_matrix_UB_32      0.0018598000
_diffrn_orient_matrix_UB_33      -0.1885310000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.931
_reflns_number_gt                9451
_reflns_number_total             10364
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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)'
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Flack x determined using 3952 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.33(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         10364
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.062
_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)+(0.1305P)²+4.3216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.1945
_refine_special_details          ?
_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. Rigid bond restraints
 C3, C3A, C2, C2A, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C3 \\sim C3A \\sim C2 \\sim C2A \\sim C1: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C3) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C2A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(H1B)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=
 Sof(H2AC)=1-FVAR(1)
 Sof(H1A)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(H3C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C01H(H01H), C01I(H01I), C02G(H02O), C1(H1A), C1(H1B)
5.b Secondary CH2 refined with riding coordinates:
 C00P(H00C,H00D), C00X(H00A,H00B), C013(H01F,H01G), C01C(H01D,H01E), C020(H02K,
 H02L), C02B(H02A,H02B), C02C(H02M,H02N), C02L(H02I,H02J)
5.c Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C014(H014), C016(H016), C019(H019), C01J(H01J), C01K(H01K),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C021(H021), C022(H022), C023(H023),
 C024(H024), C025(H025), C026(H026), C028(H028), C029(H029), C02D(H02D),
 C02E(H02E), C02H(H02H)
5.d Idealised Me refined as rotating group:
 C01A(H01A,H01B,H01C), C01X(H01L,H01M,H01N), C02F(H02C,H02F,H02G), C02I(H02P,
 H02Q,H02R), C02J(H02S,H02T,H02U), C02M(H02V,H02W,H02X), C2(H2A,H2B,H2C),
 C3(H3A,H3B,H3C), C3A(H3AA,H3AB,H3AC), C2A(H2AA,H2AB,H2AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O001 O 0.3591(2) 0.7616(5) 0.36310(12) 0.0261(9) Uani 1 1 d . . . . .
F002 F 0.29957(19) 1.2133(5) 0.42269(10) 0.0382(9) Uani 1 1 d . . . . .
F003 F 0.40490(17) 1.3188(5) 0.39109(11) 0.0361(9) Uani 1 1 d . . . . .
O004 O 0.3441(2) 0.5515(5) 0.49100(12) 0.0263(9) Uani 1 1 d . . . . .
F005 F 0.46425(19) 0.7072(5) 0.59529(11) 0.0392(9) Uani 1 1 d . . . . .
F006 F 0.35801(17) 0.8146(5) 0.62622(11) 0.0370(9) Uani 1 1 d . . . . .
F007 F 0.57416(18) 0.8064(6) 0.70528(11) 0.0430(10) Uani 1 1 d . . . . .
F008 F 0.46681(19) 0.9016(6) 0.73735(11) 0.0437(10) Uani 1 1 d . . . . .
F009 F 0.19038(19) 1.2873(6) 0.31132(11) 0.0457(10) Uani 1 1 d . . . . .
O00A O 0.1606(2) 0.5968(5) 0.45427(12) 0.0275(10) Uani 1 1 d . . . . .
O00B O 0.60173(19) 0.0987(5) 0.56263(13) 0.0271(10) Uani 1 1 d . . . . .
F00C F 0.2981(2) 1.3786(6) 0.27906(12) 0.0479(11) Uani 1 1 d . . . . .
O00D O 0.4095(2) 1.3973(5) 0.31770(14) 0.0331(11) Uani 1 1 d . . . . .
O00E O 0.5766(2) 0.6884(6) 0.63558(13) 0.0324(10) Uani 1 1 d . . . . .
O00F O 0.1880(2) 1.1819(5) 0.38190(13) 0.0323(10) Uani 1 1 d . . . . .
O00G O 0.4176(2) 0.0529(5) 0.52598(13) 0.0277(10) Uani 1 1 d . . . . .
O00H O 0.3546(2) 0.9049(5) 0.69933(13) 0.0315(10) Uani 1 1 d . . . . .
O00I O 0.4044(2) 0.2689(6) 0.65487(14) 0.0339(11) Uani 1 1 d . . . . .
O00J O 0.5101(2) -0.0808(6) 0.52410(14) 0.0354(11) Uani 1 1 d . . . . .
O00K O 0.5793(3) 0.2681(6) 0.69257(16) 0.0468(14) Uani 1 1 d . . . . .
O00L O 0.2514(2) 0.4194(6) 0.49348(14) 0.0364(11) Uani 1 1 d . . . . .
O00M O 0.2689(2) 0.9276(6) 0.32392(14) 0.0393(12) Uani 1 1 d . . . . .
O00N O 0.4961(2) 0.4350(6) 0.69269(14) 0.0380(11) Uani 1 1 d . . . . .
O00O O 0.1839(3) 0.7638(6) 0.32439(16) 0.0471(14) Uani 1 1 d . . . . .
C00P C 0.4227(3) 0.7564(7) 0.37416(19) 0.0261(13) Uani 1 1 d . . . . .
H00C H 0.440830 0.647789 0.367630 0.031 Uiso 1 1 calc R U . . .
H00D H 0.425180 0.768895 0.401134 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.1143(3) 0.8666(7) 0.46455(17) 0.0224(12) Uani 1 1 d . . . . .
C00R C 0.3125(3) 0.7194(7) 0.38655(18) 0.0243(12) Uani 1 1 d . . . . .
C00S C 0.5619(3) 0.2082(7) 0.61866(18) 0.0252(13) Uani 1 1 d . . . . .
H00S H 0.603922 0.227914 0.626222 0.030 Uiso 1 1 calc R U . . .
C00T C 0.5507(3) 0.1382(6) 0.58441(16) 0.0207(12) Uani 1 1 d . . . . .
C00U C 0.2508(3) 0.7464(7) 0.37473(16) 0.0227(12) Uani 1 1 d . . . . .
C00V C 0.2867(3) 0.5149(7) 0.47857(17) 0.0230(13) Uani 1 1 d . . . . .
C00W C 0.4664(3) 0.7605(7) 0.63034(17) 0.0259(13) Uani 1 1 d . . . . .
C00X C 0.6022(3) 0.7583(6) 0.60171(19) 0.0242(13) Uani 1 1 d . . . . .
H00A H 0.627647 0.857620 0.607065 0.029 Uiso 1 1 calc R U . . .
H00B H 0.567917 0.789178 0.584687 0.029 Uiso 1 1 calc R U . . .
C00Y C 0.2372(3) 0.8235(7) 0.33820(17) 0.0250(13) Uani 1 1 d . . . . .
C00Z C 0.5128(3) 0.2499(7) 0.64204(18) 0.0238(13) Uani 1 1 d . . . . .
C010 C 0.4683(3) 1.1356(7) 0.31835(18) 0.0282(13) Uani 1 1 d . . . . .
C011 C 0.5228(3) 0.7564(7) 0.64875(18) 0.0244(13) Uani 1 1 d . . . . .
C012 C 0.4890(3) 0.1028(7) 0.57396(16) 0.0210(12) Uani 1 1 d . . . . .
C013 C 0.1452(3) 0.7205(8) 0.48203(18) 0.0281(13) Uani 1 1 d . . . . .
H01F H 0.184089 0.756087 0.494681 0.034 Uiso 1 1 calc R U . . .
H01G H 0.116710 0.671745 0.500542 0.034 Uiso 1 1 calc R U . . .
C014 C 0.6147(3) 0.5002(7) 0.56513(16) 0.0229(12) Uani 1 1 d . . . . .
H014 H 0.571010 0.506579 0.560038 0.028 Uiso 1 1 calc R U . . .
C015 C 0.2417(3) 1.2505(7) 0.36781(19) 0.0271(14) Uani 1 1 d . . . . .
C016 C 0.1488(3) 0.9962(8) 0.45144(17) 0.0259(13) Uani 1 1 d . . . . .
H016 H 0.192734 0.999455 0.455978 0.031 Uiso 1 1 calc R U . . .
C017 C 0.1208(3) 1.1242(7) 0.43144(17) 0.0236(12) Uani 1 1 d . . . . .
C018 C 0.4095(3) 0.8584(7) 0.68291(18) 0.0241(13) Uani 1 1 d . . . . .
C019 C 0.3231(3) 0.6443(7) 0.42031(16) 0.0215(12) Uani 1 1 d . . . . .
H019 H 0.364884 0.620139 0.427782 0.026 Uiso 1 1 calc R U . . .
C01A C 0.3284(3) -0.0150(8) 0.4895(2) 0.0302(14) Uani 1 1 d . . . . .
H01A H 0.311354 -0.087944 0.508505 0.045 Uiso 1 1 calc R U . . .
H01B H 0.313943 -0.051994 0.465371 0.045 Uiso 1 1 calc R U . . .
H01C H 0.314040 0.098143 0.493888 0.045 Uiso 1 1 calc R U . . .
C01B C 0.2973(3) 1.2584(7) 0.38771(19) 0.0271(13) Uani 1 1 d . . . . .
C01C C 0.3274(3) 0.7717(8) 0.7222(2) 0.0330(15) Uani 1 1 d . . . . .
H01D H 0.295789 0.819518 0.739045 0.040 Uiso 1 1 calc R U . . .
H01E H 0.361036 0.721564 0.737336 0.040 Uiso 1 1 calc R U . . .
C01D C 0.4115(3) 0.8133(7) 0.64657(18) 0.0241(12) Uani 1 1 d . . . . .
C01E C 0.2727(3) 0.6038(7) 0.44340(17) 0.0217(12) Uani 1 1 d . . . . .
C01F C 0.4504(3) 0.2237(7) 0.63044(17) 0.0237(12) Uani 1 1 d . . . . .
C01G C 0.4602(3) 0.8911(7) 0.35608(17) 0.0253(13) Uani 1 1 d . . . . .
C01H C 0.3994(3) -0.0201(7) 0.49077(18) 0.0286(13) Uani 1 1 d . . . . .
H01H H 0.413521 -0.137792 0.490133 0.034 Uiso 1 1 calc R U . . .
C01I C 0.3617(3) 0.4792(7) 0.52625(18) 0.0267(13) Uani 1 1 d . . . . .
H01I H 0.347254 0.361863 0.527227 0.032 Uiso 1 1 calc R U . . .
C01J C 0.0485(3) 0.8660(7) 0.45910(18) 0.0270(13) Uani 1 1 d . . . . .
H01J H 0.023740 0.777989 0.468439 0.032 Uiso 1 1 calc R U . . .
C01K C 0.4400(3) 0.1463(7) 0.59717(17) 0.0256(13) Uani 1 1 d . . . . .
H01K H 0.398109 0.122199 0.589983 0.031 Uiso 1 1 calc R U . . .
C01L C 0.4661(3) 0.8590(8) 0.70159(18) 0.0295(14) Uani 1 1 d . . . . .
C01M C 0.4753(3) 0.0144(7) 0.53867(17) 0.0235(12) Uani 1 1 d . . . . .
C01N C 0.2110(3) 0.6360(7) 0.43209(17) 0.0236(12) Uani 1 1 d . . . . .
C01O C 0.3526(3) 1.3105(7) 0.37076(18) 0.0254(13) Uani 1 1 d . . . . .
C01P C 0.5245(3) 0.8960(8) 0.3619(2) 0.0317(14) Uani 1 1 d . . . . .
H01P H 0.543631 0.814720 0.376975 0.038 Uiso 1 1 calc R U . . .
C01Q C 0.3324(3) 0.5126(7) 0.68444(19) 0.0283(13) Uani 1 1 d . . . . .
H01Q H 0.375970 0.505510 0.689876 0.034 Uiso 1 1 calc R U . . .
C01R C 0.4320(3) 1.0091(7) 0.33367(17) 0.0248(12) Uani 1 1 d . . . . .
H01R H 0.388261 1.003720 0.328801 0.030 Uiso 1 1 calc R U . . .
C01S C 0.2429(3) 1.2959(8) 0.3319(2) 0.0312(14) Uani 1 1 d . . . . .
C01T C 0.6482(3) 0.3674(8) 0.55216(17) 0.0259(12) Uani 1 1 d . . . . .
C01U C 0.5267(3) 0.3314(7) 0.67805(18) 0.0275(13) Uani 1 1 d . . . . .
C01V C 0.6424(3) 0.6247(7) 0.58529(18) 0.0259(13) Uani 1 1 d . . . . .
C01W C 0.3046(3) 0.3951(7) 0.66160(18) 0.0256(13) Uani 1 1 d . . . . .
C01X C 0.4333(3) 0.4844(8) 0.5273(2) 0.0312(14) Uani 1 1 d . . . . .
H01L H 0.450163 0.432368 0.505172 0.047 Uiso 1 1 calc R U . . .
H01M H 0.448275 0.424699 0.549019 0.047 Uiso 1 1 calc R U . . .
H01N H 0.447359 0.599374 0.528545 0.047 Uiso 1 1 calc R U . . .
C01Y C 0.3546(3) 1.3520(7) 0.33447(19) 0.0275(13) Uani 1 1 d . . . . .
C01Z C 0.5206(3) 0.8090(8) 0.68526(17) 0.0272(13) Uani 1 1 d . . . . .
C020 C 0.1606(3) 1.2556(8) 0.4144(2) 0.0305(15) Uani 1 1 d . . . . .
H02K H 0.134796 1.352714 0.407749 0.037 Uiso 1 1 calc R U . . .
H02L H 0.193959 1.291362 0.431590 0.037 Uiso 1 1 calc R U . . .
C021 C 0.2013(3) 0.7042(7) 0.39787(17) 0.0233(12) Uani 1 1 d . . . . .
H021 H 0.159458 0.722999 0.389838 0.028 Uiso 1 1 calc R U . . .
C022 C 0.7418(3) 0.4904(8) 0.5775(2) 0.0333(15) Uani 1 1 d . . . . .
H022 H 0.785993 0.488435 0.581081 0.040 Uiso 1 1 calc R U . . .
C023 C 0.7069(3) 0.6200(7) 0.59144(19) 0.0289(14) Uani 1 1 d . . . . .
H023 H 0.726835 0.705074 0.605085 0.035 Uiso 1 1 calc R U . . .
C024 C 0.7131(3) 0.3637(8) 0.55841(19) 0.0305(14) Uani 1 1 d . . . . .
H024 H 0.737438 0.273981 0.549514 0.037 Uiso 1 1 calc R U . . .
C025 C 0.5610(3) 1.0173(9) 0.3461(2) 0.0357(16) Uani 1 1 d . . . . .
H025 H 0.605206 1.017675 0.349599 0.043 Uiso 1 1 calc R U . . .
C026 C 0.0559(3) 1.1218(7) 0.42562(19) 0.0285(13) Uani 1 1 d . . . . .
H026 H 0.036273 1.206917 0.411856 0.034 Uiso 1 1 calc R U . . .
C027 C 0.2969(3) 0.6393(8) 0.69921(18) 0.0281(13) Uani 1 1 d . . . . .
C028 C 0.5323(3) 1.1397(8) 0.3249(2) 0.0327(14) Uani 1 1 d . . . . .
H028 H 0.556988 1.226359 0.314882 0.039 Uiso 1 1 calc R U . . .
C029 C 0.0205(3) 0.9936(8) 0.4402(2) 0.0323(14) Uani 1 1 d . . . . .
H029 H -0.023808 0.993813 0.437013 0.039 Uiso 1 1 calc R U . . .
C02A C 0.2983(3) 1.3418(8) 0.31466(18) 0.0311(14) Uani 1 1 d . . . . .
C02B C 0.6164(3) 0.2243(7) 0.53484(18) 0.0257(13) Uani 1 1 d . . . . .
H02A H 0.577143 0.261425 0.522832 0.031 Uiso 1 1 calc R U . . .
H02B H 0.644016 0.176084 0.515809 0.031 Uiso 1 1 calc R U . . .
C02C C 0.4381(3) 1.2671(8) 0.29551(19) 0.0314(14) Uani 1 1 d . . . . .
H02M H 0.470063 1.316554 0.279171 0.038 Uiso 1 1 calc R U . . .
H02N H 0.405331 1.216255 0.279872 0.038 Uiso 1 1 calc R U . . .
C02D C 0.2398(3) 0.4061(9) 0.6543(2) 0.0346(15) Uani 1 1 d . . . . .
H02D H 0.220320 0.328716 0.638324 0.041 Uiso 1 1 calc R U . . .
C02E C 0.2326(3) 0.6478(8) 0.6922(2) 0.0353(15) Uani 1 1 d . . . . .
H02E H 0.208312 0.734759 0.702375 0.042 Uiso 1 1 calc R U . . .
C02F C 0.4307(4) 0.0724(10) 0.4602(2) 0.0424(17) Uani 1 1 d . . . . .
H02C H 0.418610 0.188959 0.461317 0.064 Uiso 1 1 calc R U . . .
H02F H 0.417601 0.025815 0.436586 0.064 Uiso 1 1 calc R U . . .
H02G H 0.476414 0.062844 0.462655 0.064 Uiso 1 1 calc R U . . .
C02G C 0.1618(4) 0.8334(9) 0.2893(2) 0.0437(18) Uani 1 1 d . . . . .
H02O H 0.194256 0.909302 0.278904 0.052 Uiso 1 1 calc R U . . .
C02H C 0.2043(3) 0.5307(9) 0.6704(2) 0.0394(17) Uani 1 1 d . . . . .
H02H H 0.160217 0.534858 0.666465 0.047 Uiso 1 1 calc R U . . .
C02I C 0.1510(6) 0.6932(13) 0.2642(3) 0.066(3) Uani 1 1 d . . . . .
H02P H 0.191302 0.642233 0.257911 0.099 Uiso 1 1 calc R U . . .
H02Q H 0.130468 0.732951 0.241837 0.099 Uiso 1 1 calc R U . . .
H02R H 0.124014 0.611557 0.276254 0.099 Uiso 1 1 calc R U . . .
C02J C 0.3314(3) 0.5757(9) 0.55709(19) 0.0369(15) Uani 1 1 d . . . . .
H02S H 0.344072 0.691783 0.555463 0.055 Uiso 1 1 calc R U . . .
H02T H 0.344898 0.530270 0.580720 0.055 Uiso 1 1 calc R U . . .
H02U H 0.285603 0.567673 0.555053 0.055 Uiso 1 1 calc R U . . .
C02L C 0.3400(3) 0.2607(8) 0.6425(2) 0.0323(15) Uani 1 1 d . . . . .
H02I H 0.321674 0.151795 0.648613 0.039 Uiso 1 1 calc R U . . .
H02J H 0.337921 0.276159 0.615616 0.039 Uiso 1 1 calc R U . . .
C02M C 0.1044(6) 0.9252(13) 0.2979(3) 0.080(3) Uani 1 1 d . . . . .
H02V H 0.072665 0.849199 0.307547 0.120 Uiso 1 1 calc R U . . .
H02W H 0.088522 0.978048 0.275596 0.120 Uiso 1 1 calc R U . . .
H02X H 0.113752 1.009784 0.316338 0.120 Uiso 1 1 calc R U . . .
C1 C 0.6021(4) 0.3376(10) 0.7270(2) 0.052(2) Uani 1 1 d . U . . .
H1A H 0.575574 0.434091 0.734286 0.063 Uiso 0.36(3) 1 calc R U P A 1
H1B H 0.596365 0.460087 0.726944 0.063 Uiso 0.64(3) 1 calc R U P A 2
C2 C 0.603(2) 0.225(4) 0.7539(9) 0.072(8) Uani 0.36(3) 1 d . U P A 1
H2A H 0.645220 0.213804 0.763637 0.108 Uiso 0.36(3) 1 calc R U P A 1
H2B H 0.588553 0.118170 0.744142 0.108 Uiso 0.36(3) 1 calc R U P A 1
H2C H 0.574114 0.259722 0.773567 0.108 Uiso 0.36(3) 1 calc R U P A 1
C3 C 0.6709(17) 0.402(5) 0.7119(11) 0.081(9) Uani 0.36(3) 1 d . U P A 1
H3A H 0.691899 0.465859 0.731140 0.122 Uiso 0.36(3) 1 calc R U P A 1
H3B H 0.664868 0.471254 0.690199 0.122 Uiso 0.36(3) 1 calc R U P A 1
H3C H 0.696928 0.306306 0.705439 0.122 Uiso 0.36(3) 1 calc R U P A 1
C3A C 0.6698(9) 0.296(3) 0.7312(6) 0.087(6) Uani 0.64(3) 1 d . U P A 2
H3AA H 0.685197 0.340141 0.754612 0.130 Uiso 0.64(3) 1 calc R U P A 2
H3AB H 0.693661 0.345241 0.711012 0.130 Uiso 0.64(3) 1 calc R U P A 2
H3AC H 0.675043 0.176108 0.730897 0.130 Uiso 0.64(3) 1 calc R U P A 2
C2A C 0.5587(12) 0.257(2) 0.7575(4) 0.071(5) Uani 0.64(3) 1 d . U P A 2
H2AA H 0.559930 0.136186 0.755132 0.106 Uiso 0.64(3) 1 calc R U P A 2
H2AB H 0.515448 0.295362 0.754466 0.106 Uiso 0.64(3) 1 calc R U P A 2
H2AC H 0.574077 0.288258 0.781892 0.106 Uiso 0.64(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O001 C00P 1.413(7) . ?
O001 C00R 1.353(7) . ?
F002 C01B 1.327(8) . ?
F003 C01O 1.340(7) . ?
O004 C00V 1.335(7) . ?
O004 C01I 1.462(7) . ?
F005 C00W 1.350(8) . ?
F006 C01D 1.359(7) . ?
F007 C01Z 1.355(7) . ?
F008 C01L 1.349(8) . ?
F009 C01S 1.348(7) . ?
O00A C013 1.461(8) . ?
O00A C01N 1.382(7) . ?
O00B C00T 1.382(7) . ?
O00B C02B 1.470(7) . ?
F00C C02A 1.332(8) . ?
O00D C01Y 1.369(8) . ?
O00D C02C 1.462(8) . ?
O00E C00X 1.464(8) . ?
O00E C011 1.358(8) . ?
O00F C015 1.372(7) . ?
O00F C020 1.448(8) . ?
O00G C01H 1.466(8) . ?
O00G C01M 1.349(7) . ?
O00H C018 1.365(7) . ?
O00H C01C 1.482(8) . ?
O00I C01F 1.374(7) . ?
O00I C02L 1.444(8) . ?
O00J C01M 1.195(7) . ?
O00K C01U 1.341(8) . ?
O00K C1 1.459(9) . ?
O00L C00V 1.209(7) . ?
O00M C00Y 1.200(8) . ?
O00N C01U 1.188(8) . ?
O00O C00Y 1.333(8) . ?
O00O C02G 1.474(9) . ?
C00P H00C 0.9900 . ?
C00P H00D 0.9900 . ?
C00P C01G 1.505(8) . ?
C00Q C013 1.497(9) . ?
C00Q C016 1.368(9) . ?
C00Q C01J 1.414(8) . ?
C00R C00U 1.401(9) . ?
C00R C019 1.391(9) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.392(9) . ?
C00S C00Z 1.391(9) . ?
C00T C012 1.398(8) . ?
C00U C00Y 1.499(9) . ?
C00U C021 1.392(8) . ?
C00V C01E 1.501(9) . ?
C00W C011 1.376(9) . ?
C00W C01D 1.379(9) . ?
C00X H00A 0.9900 . ?
C00X H00B 0.9900 . ?
C00X C01V 1.504(8) . ?
C00Z C01F 1.409(9) . ?
C00Z C01U 1.499(9) . ?
C010 C01R 1.399(9) . ?
C010 C028 1.384(9) . ?
C010 C02C 1.497(9) . ?
C011 C01Z 1.399(9) . ?
C012 C01K 1.389(8) . ?
C012 C01M 1.501(9) . ?
C013 H01F 0.9900 . ?
C013 H01G 0.9900 . ?
C014 H014 0.9500 . ?
C014 C01T 1.375(9) . ?
C014 C01V 1.380(9) . ?
C015 C01B 1.390(9) . ?
C015 C01S 1.360(10) . ?
C016 H016 0.9500 . ?
C016 C017 1.402(9) . ?
C017 C020 1.497(8) . ?
C017 C026 1.396(9) . ?
C018 C01D 1.375(9) . ?
C018 C01L 1.384(9) . ?
C019 H019 0.9500 . ?
C019 C01E 1.403(8) . ?
C01A H01A 0.9800 . ?
C01A H01B 0.9800 . ?
C01A H01C 0.9800 . ?
C01A C01H 1.512(9) . ?
C01B C01O 1.393(9) . ?
C01C H01D 0.9900 . ?
C01C H01E 0.9900 . ?
C01C C027 1.509(10) . ?
C01E C01N 1.400(8) . ?
C01F C01K 1.384(9) . ?
C01G C01P 1.385(9) . ?
C01G C01R 1.393(9) . ?
C01H H01H 1.0000 . ?
C01H C02F 1.500(10) . ?
C01I H01I 1.0000 . ?
C01I C01X 1.524(9) . ?
C01I C02J 1.515(10) . ?
C01J H01J 0.9500 . ?
C01J C029 1.379(10) . ?
C01K H01K 0.9500 . ?
C01L C01Z 1.365(9) . ?
C01N C021 1.380(9) . ?
C01O C01Y 1.366(10) . ?
C01P H01P 0.9500 . ?
C01P C025 1.379(9) . ?
C01Q H01Q 0.9500 . ?
C01Q C01W 1.396(9) . ?
C01Q C027 1.385(9) . ?
C01R H01R 0.9500 . ?
C01S C02A 1.387(9) . ?
C01T C024 1.401(9) . ?
C01T C02B 1.483(9) . ?
C01V C023 1.393(9) . ?
C01W C02D 1.409(9) . ?
C01W C02L 1.496(9) . ?
C01X H01L 0.9800 . ?
C01X H01M 0.9800 . ?
C01X H01N 0.9800 . ?
C01Y C02A 1.403(9) . ?
C020 H02K 0.9900 . ?
C020 H02L 0.9900 . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C022 C023 1.382(9) . ?
C022 C024 1.383(10) . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C028 1.398(10) . ?
C026 H026 0.9500 . ?
C026 C029 1.389(9) . ?
C027 C02E 1.394(9) . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
C02B H02A 0.9900 . ?
C02B H02B 0.9900 . ?
C02C H02M 0.9900 . ?
C02C H02N 0.9900 . ?
C02D H02D 0.9500 . ?
C02D C02H 1.392(10) . ?
C02E H02E 0.9500 . ?
C02E C02H 1.375(11) . ?
C02F H02C 0.9800 . ?
C02F H02F 0.9800 . ?
C02F H02G 0.9800 . ?
C02G H02O 1.0000 . ?
C02G C02I 1.477(13) . ?
C02G C02M 1.464(14) . ?
C02H H02H 0.9500 . ?
C02I H02P 0.9800 . ?
C02I H02Q 0.9800 . ?
C02I H02R 0.9800 . ?
C02J H02S 0.9800 . ?
C02J H02T 0.9800 . ?
C02J H02U 0.9800 . ?
C02L H02I 0.9900 . ?
C02L H02J 0.9900 . ?
C02M H02V 0.9800 . ?
C02M H02W 0.9800 . ?
C02M H02X 0.9800 . ?
C1 H1A 1.0000 . ?
C1 H1B 1.0000 . ?
C1 C2 1.34(3) . ?
C1 C3 1.65(4) . ?
C1 C3A 1.488(19) . ?
C1 C2A 1.59(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?

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
C00R O001 C00P 120.9(5) . . ?
C00V O004 C01I 116.4(5) . . ?
C01N O00A C013 114.9(4) . . ?
C00T O00B C02B 113.7(4) . . ?
C01Y O00D C02C 114.1(5) . . ?
C011 O00E C00X 117.1(5) . . ?
C015 O00F C020 118.3(5) . . ?
C01M O00G C01H 116.6(5) . . ?
C018 O00H C01C 112.4(4) . . ?
C01F O00I C02L 117.6(5) . . ?
C01U O00K C1 118.0(6) . . ?
C00Y O00O C02G 117.4(5) . . ?
O001 C00P H00C 109.4 . . ?
O001 C00P H00D 109.4 . . ?
O001 C00P C01G 111.2(5) . . ?
H00C C00P H00D 108.0 . . ?
C01G C00P H00C 109.4 . . ?
C01G C00P H00D 109.4 . . ?
C016 C00Q C013 121.3(5) . . ?
C016 C00Q C01J 119.1(6) . . ?
C01J C00Q C013 119.5(5) . . ?
O001 C00R C00U 117.0(6) . . ?
O001 C00R C019 123.4(5) . . ?
C019 C00R C00U 119.5(5) . . ?
C00T C00S H00S 119.3 . . ?
C00Z C00S H00S 119.3 . . ?
C00Z C00S C00T 121.4(6) . . ?
O00B C00T C00S 118.4(5) . . ?
O00B C00T C012 122.3(5) . . ?
C00S C00T C012 119.2(5) . . ?
C00R C00U C00Y 121.3(5) . . ?
C021 C00U C00R 119.0(6) . . ?
C021 C00U C00Y 119.7(5) . . ?
O004 C00V C01E 111.4(5) . . ?
O00L C00V O004 124.0(6) . . ?
O00L C00V C01E 124.6(6) . . ?
F005 C00W C011 118.9(5) . . ?
F005 C00W C01D 118.5(6) . . ?
C011 C00W C01D 122.6(6) . . ?
O00E C00X H00A 110.6 . . ?
O00E C00X H00B 110.6 . . ?
O00E C00X C01V 105.6(4) . . ?
H00A C00X H00B 108.7 . . ?
C01V C00X H00A 110.6 . . ?
C01V C00X H00B 110.6 . . ?
O00M C00Y O00O 124.8(6) . . ?
O00M C00Y C00U 124.7(6) . . ?
O00O C00Y C00U 110.4(5) . . ?
C00S C00Z C01F 119.2(6) . . ?
C00S C00Z C01U 119.7(5) . . ?
C01F C00Z C01U 121.0(5) . . ?
C01R C010 C02C 120.4(6) . . ?
C028 C010 C01R 119.4(6) . . ?
C028 C010 C02C 120.1(6) . . ?
O00E C011 C00W 125.0(6) . . ?
O00E C011 C01Z 119.3(6) . . ?
C00W C011 C01Z 115.3(6) . . ?
C00T C012 C01M 120.9(5) . . ?
C01K C012 C00T 119.2(5) . . ?
C01K C012 C01M 119.8(5) . . ?
O00A C013 C00Q 110.2(5) . . ?
O00A C013 H01F 109.6 . . ?
O00A C013 H01G 109.6 . . ?
C00Q C013 H01F 109.6 . . ?
C00Q C013 H01G 109.6 . . ?
H01F C013 H01G 108.1 . . ?
C01T C014 H014 118.9 . . ?
C01T C014 C01V 122.3(6) . . ?
C01V C014 H014 118.9 . . ?
O00F C015 C01B 122.2(6) . . ?
C01S C015 O00F 119.0(6) . . ?
C01S C015 C01B 118.3(6) . . ?
C00Q C016 H016 119.3 . . ?
C00Q C016 C017 121.4(6) . . ?
C017 C016 H016 119.3 . . ?
C016 C017 C020 120.0(6) . . ?
C026 C017 C016 119.3(5) . . ?
C026 C017 C020 120.5(6) . . ?
O00H C018 C01D 121.5(6) . . ?
O00H C018 C01L 121.9(6) . . ?
C01D C018 C01L 116.6(5) . . ?
C00R C019 H019 119.7 . . ?
C00R C019 C01E 120.6(5) . . ?
C01E C019 H019 119.7 . . ?
H01A C01A H01B 109.5 . . ?
H01A C01A H01C 109.5 . . ?
H01B C01A H01C 109.5 . . ?
C01H C01A H01A 109.5 . . ?
C01H C01A H01B 109.5 . . ?
C01H C01A H01C 109.5 . . ?
F002 C01B C015 121.3(6) . . ?
F002 C01B C01O 118.6(6) . . ?
C015 C01B C01O 120.1(6) . . ?
O00H C01C H01D 109.2 . . ?
O00H C01C H01E 109.2 . . ?
O00H C01C C027 111.9(6) . . ?
H01D C01C H01E 107.9 . . ?
C027 C01C H01D 109.2 . . ?
C027 C01C H01E 109.2 . . ?
F006 C01D C00W 118.6(6) . . ?
F006 C01D C018 119.9(5) . . ?
C018 C01D C00W 121.5(6) . . ?
C019 C01E C00V 118.2(5) . . ?
C01N C01E C00V 121.8(5) . . ?
C01N C01E C019 119.8(5) . . ?
O00I C01F C00Z 115.9(6) . . ?
O00I C01F C01K 125.1(6) . . ?
C01K C01F C00Z 118.9(5) . . ?
C01P C01G C00P 118.5(6) . . ?
C01P C01G C01R 119.7(6) . . ?
C01R C01G C00P 121.7(5) . . ?
O00G C01H C01A 106.2(5) . . ?
O00G C01H H01H 109.0 . . ?
O00G C01H C02F 109.4(5) . . ?
C01A C01H H01H 109.0 . . ?
C02F C01H C01A 114.1(6) . . ?
C02F C01H H01H 109.0 . . ?
O004 C01I H01I 109.5 . . ?
O004 C01I C01X 105.6(5) . . ?
O004 C01I C02J 109.6(5) . . ?
C01X C01I H01I 109.5 . . ?
C02J C01I H01I 109.5 . . ?
C02J C01I C01X 113.1(6) . . ?
C00Q C01J H01J 120.1 . . ?
C029 C01J C00Q 119.7(6) . . ?
C029 C01J H01J 120.1 . . ?
C012 C01K H01K 119.0 . . ?
C01F C01K C012 121.9(6) . . ?
C01F C01K H01K 119.0 . . ?
F008 C01L C018 119.1(6) . . ?
F008 C01L C01Z 119.2(6) . . ?
C01Z C01L C018 121.6(6) . . ?
O00G C01M C012 111.1(5) . . ?
O00J C01M O00G 124.2(6) . . ?
O00J C01M C012 124.7(6) . . ?
O00A C01N C01E 120.9(5) . . ?
C021 C01N O00A 120.3(5) . . ?
C021 C01N C01E 118.8(5) . . ?
F003 C01O C01B 118.1(6) . . ?
F003 C01O C01Y 119.8(6) . . ?
C01Y C01O C01B 122.1(6) . . ?
C01G C01P H01P 119.6 . . ?
C025 C01P C01G 120.9(6) . . ?
C025 C01P H01P 119.6 . . ?
C01W C01Q H01Q 119.8 . . ?
C027 C01Q H01Q 119.8 . . ?
C027 C01Q C01W 120.4(6) . . ?
C010 C01R H01R 120.0 . . ?
C01G C01R C010 120.0(6) . . ?
C01G C01R H01R 120.0 . . ?
F009 C01S C015 120.4(6) . . ?
F009 C01S C02A 117.8(6) . . ?
C015 C01S C02A 121.6(6) . . ?
C014 C01T C024 118.2(6) . . ?
C014 C01T C02B 121.5(6) . . ?
C024 C01T C02B 120.2(6) . . ?
O00K C01U C00Z 110.0(5) . . ?
O00N C01U O00K 123.4(6) . . ?
O00N C01U C00Z 126.6(6) . . ?
C014 C01V C00X 119.6(5) . . ?
C014 C01V C023 119.2(6) . . ?
C023 C01V C00X 121.1(6) . . ?
C01Q C01W C02D 119.0(6) . . ?
C01Q C01W C02L 124.1(6) . . ?
C02D C01W C02L 116.8(6) . . ?
C01I C01X H01L 109.5 . . ?
C01I C01X H01M 109.5 . . ?
C01I C01X H01N 109.5 . . ?
H01L C01X H01M 109.5 . . ?
H01L C01X H01N 109.5 . . ?
H01M C01X H01N 109.5 . . ?
O00D C01Y C02A 121.0(6) . . ?
C01O C01Y O00D 121.8(6) . . ?
C01O C01Y C02A 117.2(6) . . ?
F007 C01Z C011 118.6(5) . . ?
F007 C01Z C01L 119.0(6) . . ?
C01L C01Z C011 122.3(6) . . ?
O00F C020 C017 105.9(5) . . ?
O00F C020 H02K 110.6 . . ?
O00F C020 H02L 110.6 . . ?
C017 C020 H02K 110.6 . . ?
C017 C020 H02L 110.6 . . ?
H02K C020 H02L 108.7 . . ?
C00U C021 H021 118.9 . . ?
C01N C021 C00U 122.2(6) . . ?
C01N C021 H021 118.9 . . ?
C023 C022 H022 119.6 . . ?
C024 C022 H022 119.6 . . ?
C024 C022 C023 120.8(6) . . ?
C01V C023 H023 120.3 . . ?
C022 C023 C01V 119.4(6) . . ?
C022 C023 H023 120.3 . . ?
C01T C024 H024 119.9 . . ?
C022 C024 C01T 120.1(6) . . ?
C022 C024 H024 119.9 . . ?
C01P C025 H025 120.3 . . ?
C01P C025 C028 119.4(6) . . ?
C028 C025 H025 120.3 . . ?
C017 C026 H026 120.4 . . ?
C029 C026 C017 119.3(6) . . ?
C029 C026 H026 120.4 . . ?
C01Q C027 C01C 120.5(6) . . ?
C01Q C027 C02E 120.1(6) . . ?
C02E C027 C01C 119.4(6) . . ?
C010 C028 C025 120.6(6) . . ?
C010 C028 H028 119.7 . . ?
C025 C028 H028 119.7 . . ?
C01J C029 C026 121.1(6) . . ?
C01J C029 H029 119.4 . . ?
C026 C029 H029 119.4 . . ?
F00C C02A C01S 119.9(6) . . ?
F00C C02A C01Y 119.5(6) . . ?
C01S C02A C01Y 120.6(6) . . ?
O00B C02B C01T 110.2(5) . . ?
O00B C02B H02A 109.6 . . ?
O00B C02B H02B 109.6 . . ?
C01T C02B H02A 109.6 . . ?
C01T C02B H02B 109.6 . . ?
H02A C02B H02B 108.1 . . ?
O00D C02C C010 112.6(6) . . ?
O00D C02C H02M 109.1 . . ?
O00D C02C H02N 109.1 . . ?
C010 C02C H02M 109.1 . . ?
C010 C02C H02N 109.1 . . ?
H02M C02C H02N 107.8 . . ?
C01W C02D H02D 120.1 . . ?
C02H C02D C01W 119.8(6) . . ?
C02H C02D H02D 120.1 . . ?
C027 C02E H02E 119.9 . . ?
C02H C02E C027 120.2(6) . . ?
C02H C02E H02E 119.9 . . ?
C01H C02F H02C 109.5 . . ?
C01H C02F H02F 109.5 . . ?
C01H C02F H02G 109.5 . . ?
H02C C02F H02F 109.5 . . ?
H02C C02F H02G 109.5 . . ?
H02F C02F H02G 109.5 . . ?
O00O C02G H02O 110.2 . . ?
O00O C02G C02I 107.0(6) . . ?
C02I C02G H02O 110.2 . . ?
C02M C02G O00O 106.0(8) . . ?
C02M C02G H02O 110.2 . . ?
C02M C02G C02I 113.2(8) . . ?
C02D C02H H02H 119.8 . . ?
C02E C02H C02D 120.4(6) . . ?
C02E C02H H02H 119.8 . . ?
C02G C02I H02P 109.5 . . ?
C02G C02I H02Q 109.5 . . ?
C02G C02I H02R 109.5 . . ?
H02P C02I H02Q 109.5 . . ?
H02P C02I H02R 109.5 . . ?
H02Q C02I H02R 109.5 . . ?
C01I C02J H02S 109.5 . . ?
C01I C02J H02T 109.5 . . ?
C01I C02J H02U 109.5 . . ?
H02S C02J H02T 109.5 . . ?
H02S C02J H02U 109.5 . . ?
H02T C02J H02U 109.5 . . ?
O00I C02L C01W 107.4(5) . . ?
O00I C02L H02I 110.2 . . ?
O00I C02L H02J 110.2 . . ?
C01W C02L H02I 110.2 . . ?
C01W C02L H02J 110.2 . . ?
H02I C02L H02J 108.5 . . ?
C02G C02M H02V 109.5 . . ?
C02G C02M H02W 109.5 . . ?
C02G C02M H02X 109.5 . . ?
H02V C02M H02W 109.5 . . ?
H02V C02M H02X 109.5 . . ?
H02W C02M H02X 109.5 . . ?
O00K C1 H1A 110.1 . . ?
O00K C1 H1B 110.0 . . ?
O00K C1 C3 97.5(13) . . ?
O00K C1 C3A 108.9(9) . . ?
O00K C1 C2A 104.5(8) . . ?
C2 C1 O00K 111.6(15) . . ?
C2 C1 H1A 110.1 . . ?
C2 C1 C3 117(2) . . ?
C3 C1 H1A 110.1 . . ?
C3A C1 H1B 110.0 . . ?
C3A C1 C2A 113.4(14) . . ?
C2A C1 H1B 110.0 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C3A H3AA 109.5 . . ?
C1 C3A H3AB 109.5 . . ?
C1 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C1 C2A H2AA 109.5 . . ?
C1 C2A H2AB 109.5 . . ?
C1 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?

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
O001 C00P C01G C01P -175.4(6) . . . . ?
O001 C00P C01G C01R 4.2(8) . . . . ?
O001 C00R C00U C00Y -1.8(8) . . . . ?
O001 C00R C00U C021 179.7(5) . . . . ?
O001 C00R C019 C01E 179.9(5) . . . . ?
F002 C01B C01O F003 -2.6(8) . . . . ?
F002 C01B C01O C01Y 177.2(6) . . . . ?
F003 C01O C01Y O00D 2.2(9) . . . . ?
F003 C01O C01Y C02A -179.6(5) . . . . ?
O004 C00V C01E C019 28.7(7) . . . . ?
O004 C00V C01E C01N -156.0(5) . . . . ?
F005 C00W C011 O00E -6.3(9) . . . . ?
F005 C00W C011 C01Z -178.2(5) . . . . ?
F005 C00W C01D F006 -2.1(8) . . . . ?
F005 C00W C01D C018 175.5(5) . . . . ?
F008 C01L C01Z F007 -1.1(9) . . . . ?
F008 C01L C01Z C011 177.3(6) . . . . ?
F009 C01S C02A F00C 1.3(10) . . . . ?
F009 C01S C02A C01Y -179.6(6) . . . . ?
O00A C01N C021 C00U 179.6(5) . . . . ?
O00B C00T C012 C01K -179.9(5) . . . . ?
O00B C00T C012 C01M 2.0(8) . . . . ?
O00D C01Y C02A F00C -0.9(9) . . . . ?
O00D C01Y C02A C01S -179.9(6) . . . . ?
O00E C00X C01V C014 81.4(7) . . . . ?
O00E C00X C01V C023 -95.7(7) . . . . ?
O00E C011 C01Z F007 6.8(9) . . . . ?
O00E C011 C01Z C01L -171.6(6) . . . . ?
O00F C015 C01B F002 -6.3(9) . . . . ?
O00F C015 C01B C01O 172.1(5) . . . . ?
O00F C015 C01S F009 5.9(10) . . . . ?
O00F C015 C01S C02A -169.8(6) . . . . ?
O00H C018 C01D F006 0.1(8) . . . . ?
O00H C018 C01D C00W -177.5(5) . . . . ?
O00H C018 C01L F008 2.1(9) . . . . ?
O00H C018 C01L C01Z 178.6(6) . . . . ?
O00H C01C C027 C01Q 84.1(7) . . . . ?
O00H C01C C027 C02E -94.3(7) . . . . ?
O00I C01F C01K C012 -179.4(6) . . . . ?
O00L C00V C01E C019 -149.9(6) . . . . ?
O00L C00V C01E C01N 25.4(9) . . . . ?
C00P O001 C00R C00U 172.8(5) . . . . ?
C00P O001 C00R C019 -10.6(8) . . . . ?
C00P C01G C01P C025 -179.7(7) . . . . ?
C00P C01G C01R C010 177.9(6) . . . . ?
C00Q C016 C017 C020 -174.1(6) . . . . ?
C00Q C016 C017 C026 1.7(9) . . . . ?
C00Q C01J C029 C026 1.3(10) . . . . ?
C00R O001 C00P C01G -146.0(5) . . . . ?
C00R C00U C00Y O00M -34.2(9) . . . . ?
C00R C00U C00Y O00O 147.8(6) . . . . ?
C00R C00U C021 C01N -0.2(9) . . . . ?
C00R C019 C01E C00V 176.8(5) . . . . ?
C00R C019 C01E C01N 1.4(8) . . . . ?
C00S C00T C012 C01K 3.4(8) . . . . ?
C00S C00T C012 C01M -174.8(5) . . . . ?
C00S C00Z C01F O00I -179.5(5) . . . . ?
C00S C00Z C01F C01K 4.5(8) . . . . ?
C00S C00Z C01U O00K -37.4(8) . . . . ?
C00S C00Z C01U O00N 143.8(7) . . . . ?
C00T O00B C02B C01T 76.1(6) . . . . ?
C00T C00S C00Z C01F -1.3(9) . . . . ?
C00T C00S C00Z C01U -177.5(5) . . . . ?
C00T C012 C01K C01F -0.1(9) . . . . ?
C00T C012 C01M O00G -153.6(5) . . . . ?
C00T C012 C01M O00J 28.1(9) . . . . ?
C00U C00R C019 C01E -3.5(8) . . . . ?
C00V O004 C01I C01X 159.6(5) . . . . ?
C00V O004 C01I C02J -78.2(6) . . . . ?
C00V C01E C01N O00A 4.5(8) . . . . ?
C00V C01E C01N C021 -173.9(5) . . . . ?
C00W C011 C01Z F007 179.2(5) . . . . ?
C00W C011 C01Z C01L 0.8(9) . . . . ?
C00X O00E C011 C00W 60.7(8) . . . . ?
C00X O00E C011 C01Z -127.7(6) . . . . ?
C00X C01V C023 C022 176.6(6) . . . . ?
C00Y O00O C02G C02I 127.0(8) . . . . ?
C00Y O00O C02G C02M -112.0(8) . . . . ?
C00Y C00U C021 C01N -178.7(5) . . . . ?
C00Z C00S C00T O00B -179.6(5) . . . . ?
C00Z C00S C00T C012 -2.7(8) . . . . ?
C00Z C01F C01K C012 -3.9(9) . . . . ?
C011 O00E C00X C01V -157.1(5) . . . . ?
C011 C00W C01D F006 179.4(5) . . . . ?
C011 C00W C01D C018 -2.9(9) . . . . ?
C013 O00A C01N C01E 83.9(7) . . . . ?
C013 O00A C01N C021 -97.7(7) . . . . ?
C013 C00Q C016 C017 172.7(6) . . . . ?
C013 C00Q C01J C029 -174.4(6) . . . . ?
C014 C01T C024 C022 0.7(10) . . . . ?
C014 C01T C02B O00B -91.1(7) . . . . ?
C014 C01V C023 C022 -0.5(10) . . . . ?
C015 O00F C020 C017 -158.3(6) . . . . ?
C015 C01B C01O F003 178.9(5) . . . . ?
C015 C01B C01O C01Y -1.3(9) . . . . ?
C015 C01S C02A F00C 177.1(6) . . . . ?
C015 C01S C02A C01Y -3.8(10) . . . . ?
C016 C00Q C013 O00A -88.9(7) . . . . ?
C016 C00Q C01J C029 1.2(9) . . . . ?
C016 C017 C020 O00F 76.9(7) . . . . ?
C016 C017 C026 C029 0.8(9) . . . . ?
C017 C026 C029 C01J -2.3(10) . . . . ?
C018 O00H C01C C027 -75.6(7) . . . . ?
C018 C01L C01Z F007 -177.6(6) . . . . ?
C018 C01L C01Z C011 0.8(10) . . . . ?
C019 C00R C00U C00Y -178.6(5) . . . . ?
C019 C00R C00U C021 2.9(8) . . . . ?
C019 C01E C01N O00A 179.8(5) . . . . ?
C019 C01E C01N C021 1.3(8) . . . . ?
C01B C015 C01S F009 178.7(6) . . . . ?
C01B C015 C01S C02A 3.0(10) . . . . ?
C01B C01O C01Y O00D -177.6(5) . . . . ?
C01B C01O C01Y C02A 0.6(9) . . . . ?
C01C O00H C018 C01D 101.9(7) . . . . ?
C01C O00H C018 C01L -80.1(7) . . . . ?
C01C C027 C02E C02H 178.3(7) . . . . ?
C01D C00W C011 O00E 172.1(6) . . . . ?
C01D C00W C011 C01Z 0.3(8) . . . . ?
C01D C018 C01L F008 -179.8(6) . . . . ?
C01D C018 C01L C01Z -3.3(9) . . . . ?
C01E C01N C021 C00U -1.9(9) . . . . ?
C01F O00I C02L C01W -147.9(6) . . . . ?
C01F C00Z C01U O00K 146.5(6) . . . . ?
C01F C00Z C01U O00N -32.3(9) . . . . ?
C01G C01P C025 C028 2.0(11) . . . . ?
C01H O00G C01M O00J -4.2(9) . . . . ?
C01H O00G C01M C012 177.5(5) . . . . ?
C01I O004 C00V O00L -4.7(8) . . . . ?
C01I O004 C00V C01E 176.7(5) . . . . ?
C01J C00Q C013 O00A 86.6(6) . . . . ?
C01J C00Q C016 C017 -2.7(9) . . . . ?
C01K C012 C01M O00G 28.2(7) . . . . ?
C01K C012 C01M O00J -150.0(6) . . . . ?
C01L C018 C01D F006 -178.1(5) . . . . ?
C01L C018 C01D C00W 4.3(9) . . . . ?
C01M O00G C01H C01A 158.9(5) . . . . ?
C01M O00G C01H C02F -77.5(7) . . . . ?
C01M C012 C01K C01F 178.1(5) . . . . ?
C01N O00A C013 C00Q 74.0(6) . . . . ?
C01O C01Y C02A F00C -179.0(6) . . . . ?
C01O C01Y C02A C01S 1.9(9) . . . . ?
C01P C01G C01R C010 -2.5(9) . . . . ?
C01P C025 C028 C010 -2.9(11) . . . . ?
C01Q C01W C02D C02H -1.5(10) . . . . ?
C01Q C01W C02L O00I 5.0(9) . . . . ?
C01Q C027 C02E C02H -0.2(10) . . . . ?
C01R C010 C028 C025 1.0(10) . . . . ?
C01R C010 C02C O00D 81.6(7) . . . . ?
C01R C01G C01P C025 0.7(10) . . . . ?
C01S C015 C01B F002 -178.9(6) . . . . ?
C01S C015 C01B C01O -0.5(9) . . . . ?
C01T C014 C01V C00X -174.3(6) . . . . ?
C01T C014 C01V C023 2.9(9) . . . . ?
C01U O00K C1 C2 118(2) . . . . ?
C01U O00K C1 C3 -119.3(17) . . . . ?
C01U O00K C1 C3A -159.9(13) . . . . ?
C01U O00K C1 C2A 78.7(11) . . . . ?
C01U C00Z C01F O00I -3.4(8) . . . . ?
C01U C00Z C01F C01K -179.3(5) . . . . ?
C01V C014 C01T C024 -3.0(9) . . . . ?
C01V C014 C01T C02B 171.8(6) . . . . ?
C01W C01Q C027 C01C -176.7(6) . . . . ?
C01W C01Q C027 C02E 1.8(9) . . . . ?
C01W C02D C02H C02E 3.1(11) . . . . ?
C01Y O00D C02C C010 -74.2(7) . . . . ?
C020 O00F C015 C01B 61.4(8) . . . . ?
C020 O00F C015 C01S -126.0(7) . . . . ?
C020 C017 C026 C029 176.6(6) . . . . ?
C021 C00U C00Y O00M 144.3(7) . . . . ?
C021 C00U C00Y O00O -33.7(8) . . . . ?
C023 C022 C024 C01T 1.6(11) . . . . ?
C024 C01T C02B O00B 83.6(7) . . . . ?
C024 C022 C023 C01V -1.7(10) . . . . ?
C026 C017 C020 O00F -98.9(6) . . . . ?
C027 C01Q C01W C02D -0.9(9) . . . . ?
C027 C01Q C01W C02L 175.9(6) . . . . ?
C027 C02E C02H C02D -2.3(11) . . . . ?
C028 C010 C01R C01G 1.7(9) . . . . ?
C028 C010 C02C O00D -97.5(7) . . . . ?
C02B O00B C00T C00S -97.7(6) . . . . ?
C02B O00B C00T C012 85.5(6) . . . . ?
C02B C01T C024 C022 -174.2(6) . . . . ?
C02C O00D C01Y C01O 101.6(7) . . . . ?
C02C O00D C01Y C02A -76.5(7) . . . . ?
C02C C010 C01R C01G -177.5(6) . . . . ?
C02C C010 C028 C025 -179.8(6) . . . . ?
C02D C01W C02L O00I -178.1(6) . . . . ?
C02G O00O C00Y O00M -1.2(10) . . . . ?
C02G O00O C00Y C00U 176.8(6) . . . . ?
C02L O00I C01F C00Z 173.5(5) . . . . ?
C02L O00I C01F C01K -10.9(9) . . . . ?
C02L C01W C02D C02H -178.5(7) . . . . ?
C1 O00K C01U O00N -3.9(11) . . . . ?
C1 O00K C01U C00Z 177.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.334
_oxdiff_exptl_absorpt_empirical_full_min 0.649
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tx5203
_database_code_depnum_ccdc_archive 'CCDC 2261280'
loop_
_audit_author_name
_audit_author_address
'Mei-Xiang Wang'
;Tsinghua University
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_audit_creation_date             2021-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 O8'
_chemical_formula_sum            'C32 H28 O8'
_chemical_formula_weight         540.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6793(3)
_cell_length_b                   11.6277(2)
_cell_length_c                   12.1410(3)
_cell_angle_alpha                72.256(2)
_cell_angle_beta                 77.897(2)
_cell_angle_gamma                64.159(2)
_cell_volume                     1287.12(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9644
_cell_measurement_temperature    169.98(11)
_cell_measurement_theta_max      75.1190
_cell_measurement_theta_min      3.8230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16920
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.332
_diffrn_reflns_theta_min         3.838
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.98(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  27.00   0.50    0.05    --  -47.45  19.00 -30.00   96
  2  ω    -38.00  26.00   0.50    0.05    --  -47.45  38.00-120.00  128
  3  ω    -15.00  25.00   0.50    0.05    --  -47.45  19.00-150.00   80
  4  ω    -38.00  22.00   0.50    0.05    --  -47.45  38.00-180.00  120
  5  ω     79.00 112.00   0.50    0.05    --   47.45 138.00   9.00   66
  6  ω     96.00 121.00   0.50    0.05    --  103.25 138.00   9.00   50
  7  ω     91.00 158.00   0.50    0.05    --  103.25  77.00  90.00  134
  8  ω     95.00 169.00   0.50    0.05    --  103.25  45.00  60.00  148
  9  ω     81.00 166.00   0.50    0.05    --  103.25  77.00 -90.00  170
 10  ω    108.00 167.00   0.50    0.05    --  103.25  45.00-180.00  118
 11  ω     86.00 126.00   0.50    0.05    --  103.25 131.00-165.00   80
 12  ω     42.00  67.00   0.50    0.05    --  103.25 -61.00-180.00   50
 13  ω     34.00  85.00   0.50    0.05    --  103.25 -94.00-180.00  102
 14  ω     57.00 109.00   0.50    0.05    --  103.25-125.00-180.00  104
 15  ω     40.00  65.00   0.50    0.05    --   47.45-138.00 -51.00   50
 16  ω     56.00 113.00   0.50    0.05    --  103.25-138.00 -51.00  114
 17  ω     72.00 106.00   0.50    0.05    --  103.25-125.00  60.00   68
 18  ω     69.00 101.00   0.50    0.05    --  103.25-131.00 123.00   64
 19  ω     68.00 106.00   0.50    0.05    --  103.25 -94.00 150.00   76
 20  ω     58.00  84.00   0.50    0.05    --   47.45-131.00 123.00   52
 21  ω     31.00  91.00   0.50    0.05    --  103.25 -77.00  90.00  120
 22  ω     37.00 111.00   0.50    0.05    --  103.25-125.00 -30.00  148
 23  ω     33.00 109.00   0.50    0.05    --  103.25 -77.00 -60.00  152
 24  ω     31.00  59.00   0.50    0.05    --  103.25 -94.00 150.00   56
 25  ω    -23.00  17.00   0.50    0.05    --  -47.45  19.00 120.00   80
 26  ω    -60.00 -27.00   0.50    0.05    --  -99.00  61.00  60.00   66
 27  ω   -101.00 -55.00   0.50    0.05    --  -47.45 138.00   9.00   92
 28  ω   -121.00 -72.00   0.50    0.05    --  -99.00 138.00   9.00   98
 29  ω    -66.00 -28.00   0.50    0.05    --  -99.00  61.00-120.00   76
 30  ω    -64.00 -35.00   0.50    0.05    --  -99.00  61.00-150.00   58
 31  ω    -78.00 -52.00   0.50    0.05    --  -47.45 131.00-165.00   52
 32  ω    -95.00 -70.00   0.50    0.05    --  -99.00 131.00-165.00   50
 33  ω   -125.00 -60.00   0.50    0.05    --  -99.00 143.00-177.55  130
 34  ω   -125.00 -91.00   0.50    0.05    --  -99.00 -30.00-120.00   68
 35  ω   -106.00 -79.00   0.50    0.05    --  -47.45-125.00-180.00   54
 36  ω   -108.00 -82.00   0.50    0.05    --  -99.00-125.00-120.00   52
 37  ω   -119.00 -69.00   0.50    0.05    --  -47.45-138.00 -51.00  100
 38  ω   -137.00 -80.00   0.50    0.05    --  -99.00 -77.00   0.00  114
 39  ω   -119.00 -94.00   0.50    0.05    --  -47.45-131.00 123.00   50
 40  ω   -119.00 -87.00   0.50    0.05    --  -99.00-131.00 123.00   64
 41  ω   -167.00-104.00   0.50    0.05    --  -99.00 -30.00   0.00  126
 42  ω   -159.00-134.00   0.50    0.05    --  -99.00 -30.00-120.00   50
 43  ω   -166.00-132.00   0.50    0.05    --  -99.00-125.00-120.00   68
 44  ω   -136.00-109.00   0.50    0.05    --  -99.00-138.00 -51.00   54
;
_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      0.0315995000
_diffrn_orient_matrix_UB_12      -0.0213985000
_diffrn_orient_matrix_UB_13      0.1245351000
_diffrn_orient_matrix_UB_21      0.1118776000
_diffrn_orient_matrix_UB_22      0.0570782000
_diffrn_orient_matrix_UB_23      -0.0486835000
_diffrn_orient_matrix_UB_31      -0.1112837000
_diffrn_orient_matrix_UB_32      0.1389569000
_diffrn_orient_matrix_UB_33      0.0037561000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4600
_reflns_number_total             5085
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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)'
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5085
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.054
_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)+(0.0711P)²+0.6296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1373
_refine_special_details          ?
_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:
 C00W(H00A,H00B), C00Y(H00C,H00E), C00Z(H00H,H00I), C014(H01G,H01H)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00G(H00G), C00K(H00K), C00M(H00M), C00P(H00P),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00X(H00X),
 C011(H011), C013(H013)
2.c Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C012(H01D,H01E,H01F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O001 O 0.17662(12) 0.49921(11) 0.95445(11) 0.0361(3) Uani 1 1 d . . . . .
O002 O 0.80165(12) 0.28939(12) 0.89179(12) 0.0398(3) Uani 1 1 d . . . . .
O003 O 0.48968(13) -0.04882(12) 0.71389(12) 0.0405(3) Uani 1 1 d . . . . .
O004 O 0.68134(12) 0.54891(12) 0.79822(11) 0.0369(3) Uani 1 1 d . . . . .
O005 O 0.06521(12) 0.73751(12) 0.81589(12) 0.0404(3) Uani 1 1 d . . . . .
O006 O 0.67130(13) 0.17569(12) 0.91677(12) 0.0429(3) Uani 1 1 d . . . . .
O007 O 0.87098(14) 0.16078(13) 0.46624(12) 0.0449(3) Uani 1 1 d . . . . .
O008 O 0.17690(14) 0.86295(12) 0.81185(13) 0.0443(3) Uani 1 1 d . . . . .
C009 C 0.30213(16) 0.50630(15) 0.91010(14) 0.0287(3) Uani 1 1 d . . . . .
C00A C 0.30382(16) 0.63016(15) 0.85121(14) 0.0294(3) Uani 1 1 d . . . . .
C00B C 0.31432(17) 0.11636(17) 0.81605(16) 0.0350(4) Uani 1 1 d . . . . .
C00C C 0.68080(17) 0.27981(16) 0.89838(14) 0.0323(3) Uani 1 1 d . . . . .
C00D C 0.43115(17) 0.64100(16) 0.81361(14) 0.0328(3) Uani 1 1 d . . . . .
H00D H 0.431688 0.723582 0.776580 0.039 Uiso 1 1 calc R . . . .
C00E C 0.55596(16) 0.40839(16) 0.88211(14) 0.0311(3) Uani 1 1 d . . . . .
C00F C 0.61958(17) 0.08422(16) 0.70641(15) 0.0331(4) Uani 1 1 d . . . . .
H00F H 0.579584 0.100036 0.778972 0.040 Uiso 1 1 calc R . . . .
C00G C 0.71517(17) 0.13747(16) 0.64360(15) 0.0336(4) Uani 1 1 d . . . . .
H00G H 0.738726 0.188754 0.674407 0.040 Uiso 1 1 calc R . . . .
C00H C 0.69843(18) 0.56518(17) 0.59062(15) 0.0352(4) Uani 1 1 d . . . . .
C00I C 0.80293(17) 0.37546(17) 0.50814(16) 0.0359(4) Uani 1 1 d . . . . .
C00J C 0.17668(17) 0.75557(16) 0.82581(15) 0.0334(4) Uani 1 1 d . . . . .
C00K C 0.42771(17) 0.39791(16) 0.92190(15) 0.0315(3) Uani 1 1 d . . . . .
H00K H 0.427039 0.315113 0.957516 0.038 Uiso 1 1 calc R . . . .
C00L C 0.19584(17) 0.30576(17) 0.90089(16) 0.0350(4) Uani 1 1 d . . . . .
C00M C 0.79646(17) 0.43721(17) 0.59161(15) 0.0352(4) Uani 1 1 d . . . . .
H00M H 0.858260 0.392811 0.649046 0.042 Uiso 1 1 calc R . . . .
C00N C 0.55707(17) 0.53321(17) 0.82937(14) 0.0318(3) Uani 1 1 d . . . . .
C00O C 0.58398(17) 0.00758(16) 0.66083(15) 0.0341(4) Uani 1 1 d . . . . .
C00P C 0.29136(17) 0.17533(17) 0.90662(16) 0.0353(4) Uani 1 1 d . . . . .
H00P H 0.340295 0.127300 0.972026 0.042 Uiso 1 1 calc R . . . .
C00Q C 0.77525(17) 0.11425(16) 0.53535(15) 0.0353(4) Uani 1 1 d . . . . .
C00R C 0.23960(19) 0.19007(19) 0.71978(17) 0.0402(4) Uani 1 1 d . . . . .
H00R H 0.252578 0.152110 0.658810 0.048 Uiso 1 1 calc R . . . .
C00S C 0.64620(18) -0.01636(17) 0.55256(16) 0.0370(4) Uani 1 1 d . . . . .
H00S H 0.624189 -0.068989 0.522196 0.044 Uiso 1 1 calc R . . . .
C00T C 0.73954(19) 0.03676(17) 0.49019(16) 0.0384(4) Uani 1 1 d . . . . .
H00T H 0.779142 0.021033 0.417538 0.046 Uiso 1 1 calc R . . . .
C00U C 0.7092(2) 0.44187(19) 0.42347(16) 0.0420(4) Uani 1 1 d . . . . .
H00U H 0.713203 0.401272 0.366870 0.050 Uiso 1 1 calc R . . . .
C00V C 0.6046(2) 0.62948(18) 0.50614(17) 0.0420(4) Uani 1 1 d . . . . .
H00V H 0.537818 0.714244 0.505380 0.050 Uiso 1 1 calc R . . . .
C00W C 0.17388(18) 0.37041(16) 0.99779(16) 0.0352(4) Uani 1 1 d . . . . .
H00A H 0.084594 0.377946 1.041404 0.042 Uiso 1 1 calc R . . . .
H00B H 0.246408 0.315444 1.050229 0.042 Uiso 1 1 calc R . . . .
C00X C 0.12375(18) 0.37705(18) 0.80297(17) 0.0403(4) Uani 1 1 d . . . . .
H00X H 0.060398 0.463846 0.798077 0.048 Uiso 1 1 calc R . . . .
C00Y C 0.41862(19) -0.02394(17) 0.82350(16) 0.0393(4) Uani 1 1 d . . . . .
H00C H 0.487299 -0.044825 0.875496 0.047 Uiso 1 1 calc R . . . .
H00E H 0.370348 -0.082332 0.856984 0.047 Uiso 1 1 calc R . . . .
C00Z C 0.6962(2) 0.62829(17) 0.68283(16) 0.0392(4) Uani 1 1 d . . . . .
H00H H 0.782213 0.641018 0.672762 0.047 Uiso 1 1 calc R . . . .
H00I H 0.619178 0.714164 0.673916 0.047 Uiso 1 1 calc R . . . .
C010 C -0.05709(19) 0.85724(19) 0.78393(19) 0.0475(5) Uani 1 1 d . . . . .
H01A H -0.032782 0.914421 0.715602 0.071 Uiso 1 1 calc GR . . . .
H01B H -0.091514 0.900714 0.846452 0.071 Uiso 1 1 calc GR . . . .
H01C H -0.128127 0.836055 0.768546 0.071 Uiso 1 1 calc GR . . . .
C011 C 0.14558(19) 0.3199(2) 0.71309(18) 0.0444(4) Uani 1 1 d . . . . .
H011 H 0.097201 0.368303 0.647433 0.053 Uiso 1 1 calc R . . . .
C012 C 0.92236(18) 0.16522(19) 0.90629(19) 0.0449(4) Uani 1 1 d . . . . .
H01D H 0.938509 0.129092 0.840789 0.067 Uiso 1 1 calc GR . . . .
H01E H 0.905845 0.104930 0.975943 0.067 Uiso 1 1 calc GR . . . .
H01F H 1.002770 0.179291 0.911751 0.067 Uiso 1 1 calc GR . . . .
C013 C 0.6103(2) 0.56755(19) 0.42268(18) 0.0466(5) Uani 1 1 d . . . . .
H013 H 0.547293 0.610939 0.366175 0.056 Uiso 1 1 calc R . . . .
C014 C 0.91383(19) 0.23803(19) 0.50894(19) 0.0440(4) Uani 1 1 d . . . . .
H01G H 0.996824 0.245140 0.461965 0.053 Uiso 1 1 calc R . . . .
H01H H 0.938617 0.192988 0.587806 0.053 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O001 C009 1.3638(19) . ?
O001 C00W 1.439(2) . ?
O002 C00C 1.327(2) . ?
O002 C012 1.447(2) . ?
O003 C00O 1.380(2) . ?
O003 C00Y 1.432(2) . ?
O004 C00N 1.3770(19) . ?
O004 C00Z 1.444(2) . ?
O005 C00J 1.330(2) . ?
O005 C010 1.447(2) . ?
O006 C00C 1.208(2) . ?
O007 C00Q 1.374(2) . ?
O007 C014 1.424(2) . ?
O008 C00J 1.209(2) . ?
C009 C00A 1.405(2) . ?
C009 C00K 1.380(2) . ?
C00A C00D 1.388(2) . ?
C00A C00J 1.497(2) . ?
C00B C00P 1.393(2) . ?
C00B C00R 1.386(3) . ?
C00B C00Y 1.509(2) . ?
C00C C00E 1.498(2) . ?
C00D C00N 1.381(2) . ?
C00E C00K 1.399(2) . ?
C00E C00N 1.401(2) . ?
C00F C00G 1.394(2) . ?
C00F C00O 1.389(2) . ?
C00G C00Q 1.387(2) . ?
C00H C00M 1.395(2) . ?
C00H C00V 1.387(3) . ?
C00H C00Z 1.506(2) . ?
C00I C00M 1.385(2) . ?
C00I C00U 1.389(3) . ?
C00I C014 1.517(2) . ?
C00L C00P 1.401(2) . ?
C00L C00W 1.508(2) . ?
C00L C00X 1.386(3) . ?
C00O C00S 1.394(2) . ?
C00Q C00T 1.395(3) . ?
C00R C011 1.390(3) . ?
C00S C00T 1.372(3) . ?
C00U C013 1.379(3) . ?
C00V C013 1.389(3) . ?
C00X C011 1.374(3) . ?

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
C009 O001 C00W 117.68(12) . . ?
C00C O002 C012 114.82(14) . . ?
C00O O003 C00Y 118.04(13) . . ?
C00N O004 C00Z 115.90(13) . . ?
C00J O005 C010 114.89(14) . . ?
C00Q O007 C014 117.84(14) . . ?
O001 C009 C00A 118.44(14) . . ?
O001 C009 C00K 123.09(15) . . ?
C00K C009 C00A 118.46(14) . . ?
C009 C00A C00J 124.93(14) . . ?
C00D C00A C009 119.26(14) . . ?
C00D C00A C00J 115.81(14) . . ?
C00P C00B C00Y 120.30(16) . . ?
C00R C00B C00P 118.22(16) . . ?
C00R C00B C00Y 121.48(16) . . ?
O002 C00C C00E 114.87(14) . . ?
O006 C00C O002 122.90(15) . . ?
O006 C00C C00E 122.23(15) . . ?
C00N C00D C00A 122.20(15) . . ?
C00K C00E C00C 114.71(15) . . ?
C00K C00E C00N 118.91(14) . . ?
C00N C00E C00C 126.36(15) . . ?
C00O C00F C00G 120.13(16) . . ?
C00Q C00G C00F 120.24(16) . . ?
C00M C00H C00Z 118.81(16) . . ?
C00V C00H C00M 119.13(16) . . ?
C00V C00H C00Z 122.05(16) . . ?
C00M C00I C00U 119.22(16) . . ?
C00M C00I C014 119.68(16) . . ?
C00U C00I C014 121.09(17) . . ?
O005 C00J C00A 113.45(14) . . ?
O008 C00J O005 123.41(15) . . ?
O008 C00J C00A 123.09(16) . . ?
C009 C00K C00E 122.22(15) . . ?
C00P C00L C00W 120.99(16) . . ?
C00X C00L C00P 119.17(16) . . ?
C00X C00L C00W 119.81(15) . . ?
C00I C00M C00H 120.85(16) . . ?
O004 C00N C00D 120.56(15) . . ?
O004 C00N C00E 120.58(14) . . ?
C00D C00N C00E 118.80(15) . . ?
O003 C00O C00F 125.44(16) . . ?
O003 C00O C00S 115.42(15) . . ?
C00F C00O C00S 119.14(17) . . ?
C00B C00P C00L 121.13(17) . . ?
O007 C00Q C00G 125.31(16) . . ?
O007 C00Q C00T 115.30(15) . . ?
C00G C00Q C00T 119.39(17) . . ?
C00B C00R C011 120.94(17) . . ?
C00T C00S C00O 120.83(16) . . ?
C00S C00T C00Q 120.26(16) . . ?
C013 C00U C00I 120.50(17) . . ?
C00H C00V C013 120.16(17) . . ?
O001 C00W C00L 111.79(14) . . ?
C011 C00X C00L 120.19(17) . . ?
O003 C00Y C00B 113.85(15) . . ?
O004 C00Z C00H 111.81(14) . . ?
C00X C011 C00R 120.33(18) . . ?
C00U C013 C00V 120.12(18) . . ?
O007 C014 C00I 113.57(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.160
_oxdiff_exptl_absorpt_empirical_full_min 0.859
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tx5286
_database_code_depnum_ccdc_archive 'CCDC 2261281'
loop_
_audit_author_name
_audit_author_address
'Mei-Xiang Wang'
;Tsinghua University
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_audit_creation_date             2021-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H20 F4 O4'
_chemical_formula_sum            'C28 H20 F4 O4'
_chemical_formula_weight         496.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O F'
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'
F F 0.0727 0.0534 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   11.69180(10)
_cell_length_b                   8.03030(10)
_cell_length_c                   23.5644(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.3250(10)
_cell_angle_gamma                90
_cell_volume                     2212.39(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10250
_cell_measurement_temperature    169.99(11)
_cell_measurement_theta_max      75.0490
_cell_measurement_theta_min      3.7300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14843
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.311
_diffrn_reflns_theta_min         3.752
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  -1.00   0.50    0.05    --  -47.70  29.00  86.00   50
  2  ω    -64.00 -32.00   0.50    0.05    --  -99.00  61.00  60.00   64
  3  ω    -67.00 -32.00   0.50    0.05    --  -99.00  61.00  90.00   70
  4  ω    -65.00 -27.00   0.50    0.05    --  -99.00  61.00   0.00   76
  5  ω    -65.00 -27.00   0.50    0.05    --  -99.00  77.00 -90.00   76
  6  ω    -91.00 -64.00   0.50    0.05    --  -47.70 -29.00 -74.00   54
  7  ω     52.00 123.00   0.50    0.05    --   47.70  29.00  86.00  142
  8  ω     91.00 138.00   0.50    0.05    --  103.25  29.00  86.00   94
  9  ω     62.00 106.00   0.50    0.05    --  103.25 -77.00  30.00   88
 10  ω     71.00 108.00   0.50    0.05    --  103.25 -77.00  90.00   74
 11  ω     41.00  74.00   0.50    0.05    --  103.25 -61.00 120.00   66
 12  ω     33.00  58.00   0.50    0.05    --  103.25 -77.00  90.00   50
 13  ω     39.00  73.00   0.50    0.05    --  103.25 -61.00  90.00   68
 14  ω     39.00  75.00   0.50    0.05    --  103.25 -61.00 150.00   72
 15  ω     46.00  73.00   0.50    0.05    --  103.25 -61.00 -30.00   54
 16  ω     33.00  75.00   0.50    0.05    --  103.25 -61.00 -60.00   84
 17  ω     37.00  68.00   0.50    0.05    --  103.25 -61.00-180.00   62
 18  ω     31.00  56.00   0.50    0.05    --  103.25-125.00-180.00   50
 19  ω     80.00 105.00   0.50    0.05    --  103.25-125.00-180.00   50
 20  ω    127.00 168.00   0.50    0.05    --  103.25  30.00-180.00   82
 21  ω     98.00 124.00   0.50    0.05    --  103.25  30.00-180.00   52
 22  ω    -25.00  33.00   0.50    0.05    --   47.70 -29.00 -74.00  116
 23  ω    -27.00  27.00   0.50    0.05    --   47.70 -19.00 150.00  108
 24  ω   -119.00 -81.00   0.50    0.05    --  -47.70-125.00 120.00   76
 25  ω   -155.00 -90.00   0.50    0.05    --  -99.00 -29.00 -74.00  130
 26  ω    -99.00 -74.00   0.50    0.05    --  -99.00  77.00 -90.00   50
;
_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      -0.1107735000
_diffrn_orient_matrix_UB_12      0.0719023000
_diffrn_orient_matrix_UB_13      0.0252453000
_diffrn_orient_matrix_UB_21      -0.0536915000
_diffrn_orient_matrix_UB_22      0.0074898000
_diffrn_orient_matrix_UB_23      -0.0598080000
_diffrn_orient_matrix_UB_31      -0.0469968000
_diffrn_orient_matrix_UB_32      -0.1777084000
_diffrn_orient_matrix_UB_33      0.0077288000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3951
_reflns_number_total             4415
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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)'
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.055
_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)+(0.0509P)²+0.6162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0982
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00V(H00A,H00B), C00W(H00E,H00F), C00Y(H00G,H00J), C010(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00H(H00H), C00I(H00I), C00M(H00M), C00O(H00O),
 C00P(H00P), C00R(H00R), C00S(H00S), C00U(H00U), C00X(H00X), C00Z(H00Z)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
F001 F 0.10184(8) 0.17672(11) 0.44368(3) 0.0429(2) Uani 1 1 d . . . . .
F002 F -0.06883(7) 0.16430(11) 0.51836(3) 0.0421(2) Uani 1 1 d . . . . .
F003 F 0.27674(7) 0.60544(10) 0.54922(4) 0.0438(2) Uani 1 1 d . . . . .
F004 F 0.10734(8) 0.59007(11) 0.62543(4) 0.0446(2) Uani 1 1 d . . . . .
O005 O 0.21356(8) 0.38712(11) 0.80988(4) 0.0321(2) Uani 1 1 d . . . . .
O006 O 0.28244(8) 0.40390(12) 0.45688(4) 0.0342(2) Uani 1 1 d . . . . .
O007 O 0.55358(8) 0.45101(12) 0.64826(4) 0.0329(2) Uani 1 1 d . . . . .
O008 O -0.06784(8) 0.37087(12) 0.61537(4) 0.0356(2) Uani 1 1 d . . . . .
C009 C 0.01310(10) 0.14659(16) 0.67573(5) 0.0264(3) Uani 1 1 d . . . . .
C00A C 0.51294(10) 0.20790(15) 0.58938(5) 0.0256(3) Uani 1 1 d . . . . .
C00B C 0.30071(10) 0.39902(15) 0.77040(5) 0.0265(3) Uani 1 1 d . . . . .
C00C C 0.47691(11) 0.26887(15) 0.53705(5) 0.0270(3) Uani 1 1 d . . . . .
H00C H 0.508545 0.367015 0.523263 0.032 Uiso 1 1 calc R . . . .
C00D C 0.04289(10) 0.21025(16) 0.72883(5) 0.0263(3) Uani 1 1 d . . . . .
H00D H 0.000124 0.296664 0.744211 0.032 Uiso 1 1 calc R . . . .
C00E C 0.01753(11) 0.36993(15) 0.57637(5) 0.0279(3) Uani 1 1 d . . . . .
C00F C 0.10593(12) 0.27739(16) 0.48947(5) 0.0294(3) Uani 1 1 d . . . . .
C00G C 0.46976(11) 0.42710(15) 0.68881(5) 0.0270(3) Uani 1 1 d . . . . .
C00H C 0.07789(11) 0.01815(16) 0.65296(5) 0.0291(3) Uani 1 1 d . . . . .
H00H H 0.059105 -0.025204 0.617518 0.035 Uiso 1 1 calc R . . . .
C00I C 0.40113(11) 0.30879(16) 0.77588(5) 0.0283(3) Uani 1 1 d . . . . .
H00I H 0.411775 0.238698 0.806884 0.034 Uiso 1 1 calc R . . . .
C00J C 0.13533(10) 0.14686(15) 0.75918(5) 0.0256(3) Uani 1 1 d . . . . .
C00K C 0.39461(11) 0.18629(16) 0.50490(5) 0.0278(3) Uani 1 1 d . . . . .
C00L C 0.19643(11) 0.38796(15) 0.49529(5) 0.0279(3) Uani 1 1 d . . . . .
C00M C 0.48595(11) 0.32289(16) 0.73514(5) 0.0285(3) Uani 1 1 d . . . . .
H00M H 0.553475 0.262586 0.738899 0.034 Uiso 1 1 calc R . . . .
C00N C 0.01890(11) 0.26930(16) 0.52834(5) 0.0293(3) Uani 1 1 d . . . . .
C00O C 0.19921(10) 0.01863(15) 0.73568(5) 0.0279(3) Uani 1 1 d . . . . .
H00O H 0.261609 -0.024322 0.755473 0.033 Uiso 1 1 calc R . . . .
C00P C 0.46539(12) 0.06028(16) 0.60935(5) 0.0309(3) Uani 1 1 d . . . . .
H00P H 0.488134 0.018064 0.644389 0.037 Uiso 1 1 calc R . . . .
C00Q C 0.19307(11) 0.49237(15) 0.54210(6) 0.0299(3) Uani 1 1 d . . . . .
C00R C 0.28494(11) 0.50432(16) 0.72459(6) 0.0325(3) Uani 1 1 d . . . . .
H00R H 0.217969 0.566090 0.721177 0.039 Uiso 1 1 calc R . . . .
C00S C 0.34882(12) 0.03865(16) 0.52538(6) 0.0316(3) Uani 1 1 d . . . . .
H00S H 0.294098 -0.018340 0.504171 0.038 Uiso 1 1 calc R . . . .
C00T C 0.10651(11) 0.48375(16) 0.58137(6) 0.0307(3) Uani 1 1 d . . . . .
C00U C 0.17052(11) -0.04568(16) 0.68292(6) 0.0308(3) Uani 1 1 d . . . . .
H00U H 0.213480 -0.131883 0.667540 0.037 Uiso 1 1 calc R . . . .
C00V C 0.60064(11) 0.30120(17) 0.62373(6) 0.0316(3) Uani 1 1 d . . . . .
H00A H 0.629191 0.229778 0.653833 0.038 Uiso 1 1 calc R . . . .
H00B H 0.664544 0.330323 0.599609 0.038 Uiso 1 1 calc R . . . .
C00W C 0.16798(11) 0.21995(17) 0.81589(5) 0.0310(3) Uani 1 1 d . . . . .
H00E H 0.101218 0.222989 0.840121 0.037 Uiso 1 1 calc R . . . .
H00F H 0.224878 0.149444 0.833942 0.037 Uiso 1 1 calc R . . . .
C00X C 0.36963(12) 0.51746(16) 0.68366(6) 0.0328(3) Uani 1 1 d . . . . .
H00X H 0.358849 0.587433 0.652639 0.039 Uiso 1 1 calc R . . . .
C00Y C -0.08978(11) 0.21291(18) 0.64447(6) 0.0334(3) Uani 1 1 d . . . . .
H00G H -0.114564 0.130986 0.616763 0.040 Uiso 1 1 calc R . . . .
H00J H -0.151602 0.228632 0.671221 0.040 Uiso 1 1 calc R . . . .
C00Z C 0.38444(13) -0.02393(16) 0.57729(6) 0.0349(3) Uani 1 1 d . . . . .
H00Z H 0.353775 -0.123167 0.590709 0.042 Uiso 1 1 calc R . . . .
C010 C 0.35490(12) 0.25690(18) 0.44915(6) 0.0352(3) Uani 1 1 d . . . . .
H01A H 0.420928 0.287013 0.426622 0.042 Uiso 1 1 calc R . . . .
H01B H 0.312309 0.172494 0.428521 0.042 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
F001 C00F 1.3488(14) . ?
F002 C00N 1.3474(14) . ?
F003 C00Q 1.3445(14) . ?
F004 C00T 1.3442(15) . ?
O005 C00B 1.3869(15) . ?
O005 C00W 1.4516(16) . ?
O006 C00L 1.3628(16) . ?
O006 C010 1.4650(17) . ?
O007 C00G 1.3859(15) . ?
O007 C00V 1.4449(16) . ?
O008 C00E 1.3605(16) . ?
O008 C00Y 1.4654(17) . ?
C009 C00D 1.3940(17) . ?
C009 C00H 1.3894(18) . ?
C009 C00Y 1.5044(18) . ?
C00A C00C 1.3899(17) . ?
C00A C00P 1.3924(18) . ?
C00A C00V 1.5027(18) . ?
C00B C00I 1.3851(18) . ?
C00B C00R 1.3828(18) . ?
C00C C00K 1.3898(18) . ?
C00D C00J 1.3893(18) . ?
C00E C00N 1.3908(18) . ?
C00E C00T 1.3893(18) . ?
C00F C00L 1.3875(18) . ?
C00F C00N 1.3745(19) . ?
C00G C00M 1.3877(17) . ?
C00G C00X 1.3820(19) . ?
C00H C00U 1.3875(19) . ?
C00I C00M 1.3888(18) . ?
C00J C00O 1.3891(18) . ?
C00J C00W 1.5066(17) . ?
C00K C00S 1.3885(18) . ?
C00K C010 1.5021(17) . ?
C00L C00Q 1.3862(18) . ?
C00O C00U 1.3857(19) . ?
C00P C00Z 1.384(2) . ?
C00Q C00T 1.3769(19) . ?
C00R C00X 1.390(2) . ?
C00S C00Z 1.3844(19) . ?

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
C00B O005 C00W 113.63(9) . . ?
C00L O006 C010 115.86(10) . . ?
C00G O007 C00V 115.64(10) . . ?
C00E O008 C00Y 116.25(10) . . ?
C00D C009 C00Y 120.31(11) . . ?
C00H C009 C00D 119.01(11) . . ?
C00H C009 C00Y 120.65(12) . . ?
C00C C00A C00P 118.69(12) . . ?
C00C C00A C00V 120.31(11) . . ?
C00P C00A C00V 120.99(11) . . ?
C00I C00B O005 121.80(11) . . ?
C00R C00B O005 118.07(11) . . ?
C00R C00B C00I 120.13(12) . . ?
C00K C00C C00A 121.40(11) . . ?
C00J C00D C009 121.16(11) . . ?
O008 C00E C00N 124.39(12) . . ?
O008 C00E C00T 119.40(12) . . ?
C00T C00E C00N 116.05(12) . . ?
F001 C00F C00L 119.09(12) . . ?
F001 C00F C00N 118.80(11) . . ?
C00N C00F C00L 122.09(12) . . ?
O007 C00G C00M 122.15(11) . . ?
C00X C00G O007 117.95(11) . . ?
C00X C00G C00M 119.82(12) . . ?
C00U C00H C009 120.23(12) . . ?
C00B C00I C00M 120.07(12) . . ?
C00D C00J C00W 120.42(11) . . ?
C00O C00J C00D 119.00(11) . . ?
C00O C00J C00W 120.55(11) . . ?
C00C C00K C010 120.42(12) . . ?
C00S C00K C00C 119.02(11) . . ?
C00S C00K C010 120.56(12) . . ?
O006 C00L C00F 124.02(12) . . ?
O006 C00L C00Q 119.74(11) . . ?
C00Q C00L C00F 116.15(12) . . ?
C00G C00M C00I 119.89(12) . . ?
F002 C00N C00E 119.56(12) . . ?
F002 C00N C00F 118.61(11) . . ?
C00F C00N C00E 121.79(11) . . ?
C00U C00O C00J 120.40(12) . . ?
C00Z C00P C00A 120.31(12) . . ?
F003 C00Q C00L 118.94(12) . . ?
F003 C00Q C00T 119.15(12) . . ?
C00T C00Q C00L 121.91(11) . . ?
C00B C00R C00X 119.71(12) . . ?
C00Z C00S C00K 120.15(12) . . ?
F004 C00T C00E 119.04(12) . . ?
F004 C00T C00Q 119.02(12) . . ?
C00Q C00T C00E 121.94(12) . . ?
C00O C00U C00H 120.20(12) . . ?
O007 C00V C00A 111.74(10) . . ?
O005 C00W C00J 111.41(10) . . ?
C00G C00X C00R 120.37(12) . . ?
O008 C00Y C009 113.20(10) . . ?
C00P C00Z C00S 120.42(12) . . ?
O006 C010 C00K 111.81(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.379
_oxdiff_exptl_absorpt_empirical_full_min 0.777
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tx5287
_database_code_depnum_ccdc_archive 'CCDC 2261279'
loop_
_audit_author_name
_audit_author_address
'Mei-Xiang Wang'
;Tsinghua University
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_audit_creation_date             2021-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H16 F8 O4'
_chemical_formula_sum            'C28 H16 F8 O4'
_chemical_formula_weight         568.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O F'
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'
F F 0.0727 0.0534 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   17.2008(2)
_cell_length_b                   8.13200(10)
_cell_length_c                   33.0797(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.2430(10)
_cell_angle_gamma                90
_cell_volume                     4626.00(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10360
_cell_measurement_temperature    169.99(11)
_cell_measurement_theta_max      74.8220
_cell_measurement_theta_min      2.6460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            16169
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.377
_diffrn_reflns_theta_min         2.672
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  50.00   0.50    0.30    --   47.70 -43.00  92.00   90
  2  ω     36.00  69.00   0.50    1.21    --  103.25 -61.00  30.00   66
  3  ω     32.00  66.00   0.50    1.21    --  103.25 -61.00  90.00   68
  4  ω     33.00  58.00   0.50    1.21    --  103.25 -61.00   0.00   50
  5  ω     38.00 102.00   0.50    0.30    --   47.70  43.00-116.00  128
  6  ω     96.00 169.00   0.50    1.21    --  103.25  43.00-116.00  146
  7  ω     92.00 169.00   0.50    1.21    --  103.25  45.00 -30.00  154
  8  ω     41.00  75.00   0.50    1.21    --  103.25 -61.00-180.00   68
  9  ω     33.00 100.00   0.50    1.21    --  103.25 -77.00-180.00  134
 10  ω    -44.00  19.00   0.50    0.30    --  -47.70  43.00-116.00  126
 11  ω    -23.00  28.00   0.50    0.30    --  -47.70  19.00  30.00  102
 12  ω    -67.00 -41.00   0.50    1.21    --  -99.00  61.00  60.00   52
 13  ω    -59.00 -33.00   0.50    1.21    --  -99.00  61.00  90.00   52
 14  ω    -68.00 -39.00   0.50    1.21    --  -99.00  61.00  30.00   58
 15  ω    -60.00 -27.00   0.50    1.21    --  -99.00 125.00   0.00   66
 16  ω   -111.00 -68.00   0.50    1.21    --  -99.00 125.00   0.00   86
 17  ω    -67.00 -42.00   0.50    1.21    --  -99.00  61.00-180.00   50
 18  ω   -107.00 -82.00   0.50    1.21    --  -99.00 -61.00   0.00   50
 19  ω   -120.00 -34.00   0.50    0.30    --  -47.70 -43.00  92.00  172
 20  ω   -129.00 -98.00   0.50    1.21    --  -99.00 -43.00  92.00   62
 21  ω   -168.00-116.00   0.50    1.21    --  -99.00 -61.00   0.00  104
 22  ω   -101.00 -76.00   0.50    1.21    --  -99.00 -77.00-180.00   50
 23  ω   -168.00-110.00   0.50    1.21    --  -99.00 -77.00-180.00  116
;
_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      0.0337010000
_diffrn_orient_matrix_UB_12      -0.1008736000
_diffrn_orient_matrix_UB_13      -0.0349315000
_diffrn_orient_matrix_UB_21      0.0823391000
_diffrn_orient_matrix_UB_22      0.0212684000
_diffrn_orient_matrix_UB_23      0.0185122000
_diffrn_orient_matrix_UB_31      -0.0103630000
_diffrn_orient_matrix_UB_32      -0.1589007000
_diffrn_orient_matrix_UB_33      0.0246666000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4186
_reflns_number_total             4549
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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)'
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.049
_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)+(0.0491P)²+4.7532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1025
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00W(H00A,H00B), C010(H01A,H01B), C011(H01C,H01D), C014(H01E,H01F)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00L(H00L), C00Q(H00Q), C00R(H00R), C00T(H00T), C00V(H00V),
 C00X(H00X), C012(H012)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
F001 F 0.24070(5) 0.84289(11) 0.31647(3) 0.0333(2) Uani 1 1 d . . . . .
F002 F 0.22923(5) 0.82013(12) 0.39639(3) 0.0356(2) Uani 1 1 d . . . . .
F003 F 0.75811(6) 0.83920(12) 0.35427(3) 0.0387(2) Uani 1 1 d . . . . .
F004 F 0.74392(6) 0.82353(13) 0.43446(3) 0.0406(2) Uani 1 1 d . . . . .
F005 F 0.41346(6) 0.39422(13) 0.31628(3) 0.0454(3) Uani 1 1 d . . . . .
F006 F 0.40413(7) 0.37295(14) 0.39701(3) 0.0494(3) Uani 1 1 d . . . . .
O007 O 0.33584(6) 0.62725(13) 0.27319(3) 0.0282(2) Uani 1 1 d . . . . .
O008 O 0.67143(7) 0.62845(14) 0.30267(3) 0.0329(3) Uani 1 1 d . . . . .
O009 O 0.31543(7) 0.57754(14) 0.44030(3) 0.0329(3) Uani 1 1 d . . . . .
F00A F 0.56491(7) 0.38961(14) 0.41911(4) 0.0550(3) Uani 1 1 d . . . . .
F00B F 0.57619(7) 0.40947(15) 0.33841(3) 0.0551(3) Uani 1 1 d . . . . .
O00C O 0.64538(6) 0.58927(14) 0.46966(3) 0.0333(3) Uani 1 1 d . . . . .
C00D C 0.28331(8) 0.72825(17) 0.33611(4) 0.0239(3) Uani 1 1 d . . . . .
C00E C 0.40716(8) 0.79938(18) 0.45962(4) 0.0251(3) Uani 1 1 d . . . . .
C00F C 0.47410(9) 0.73194(18) 0.47727(4) 0.0255(3) Uani 1 1 d . . . . .
H00F H 0.470508 0.635433 0.492196 0.031 Uiso 1 1 calc R . . . .
C00G C 0.43377(8) 0.84876(17) 0.27869(4) 0.0239(3) Uani 1 1 d . . . . .
C00H C 0.32985(8) 0.62320(17) 0.31415(4) 0.0238(3) Uani 1 1 d . . . . .
C00I C 0.70711(8) 0.73186(18) 0.36954(5) 0.0263(3) Uani 1 1 d . . . . .
C00J C 0.32050(8) 0.60146(18) 0.39961(4) 0.0260(3) Uani 1 1 d . . . . .
C00K C 0.66448(8) 0.62977(18) 0.34366(4) 0.0258(3) Uani 1 1 d . . . . .
C00L C 0.56463(9) 0.97369(18) 0.31906(4) 0.0273(3) Uani 1 1 d . . . . .
H00L H 0.608205 1.015472 0.332661 0.033 Uiso 1 1 calc R . . . .
C00M C 0.54612(9) 0.80623(19) 0.47296(4) 0.0266(3) Uani 1 1 d . . . . .
C00N C 0.65169(8) 0.60951(18) 0.42893(4) 0.0263(3) Uani 1 1 d . . . . .
C00O C 0.57316(8) 0.84679(18) 0.29124(4) 0.0250(3) Uani 1 1 d . . . . .
C00P C 0.27831(8) 0.71741(18) 0.37755(4) 0.0249(3) Uani 1 1 d . . . . .
C00Q C 0.50707(8) 0.78411(18) 0.27153(4) 0.0249(3) Uani 1 1 d . . . . .
H00Q H 0.512075 0.697800 0.253322 0.030 Uiso 1 1 calc R . . . .
C00R C 0.49188(9) 1.03829(18) 0.32668(4) 0.0279(3) Uani 1 1 d . . . . .
H00R H 0.486744 1.122911 0.345344 0.034 Uiso 1 1 calc R . . . .
C00S C 0.70040(8) 0.72225(18) 0.41100(4) 0.0268(3) Uani 1 1 d . . . . .
C00T C 0.42672(9) 0.97660(18) 0.30644(4) 0.0259(3) Uani 1 1 d . . . . .
H00T H 0.377989 1.020819 0.311421 0.031 Uiso 1 1 calc R . . . .
C00U C 0.36986(8) 0.50352(19) 0.33601(5) 0.0285(3) Uani 1 1 d . . . . .
C00V C 0.41322(9) 0.94383(18) 0.43716(4) 0.0287(3) Uani 1 1 d . . . . .
H00V H 0.369009 0.989643 0.425024 0.034 Uiso 1 1 calc R . . . .
C00W C 0.36344(9) 0.78304(19) 0.25631(4) 0.0279(3) Uani 1 1 d . . . . .
H00A H 0.322002 0.863743 0.257305 0.034 Uiso 1 1 calc R . . . .
H00B H 0.376090 0.766561 0.228165 0.034 Uiso 1 1 calc R . . . .
C00X C 0.48451(10) 1.01915(19) 0.43284(5) 0.0314(3) Uani 1 1 d . . . . .
H00X H 0.488035 1.115906 0.418005 0.038 Uiso 1 1 calc R . . . .
C00Y C 0.36531(9) 0.49354(19) 0.37749(5) 0.0307(3) Uani 1 1 d . . . . .
C00Z C 0.61088(9) 0.50454(19) 0.40320(5) 0.0319(3) Uani 1 1 d . . . . .
C010 C 0.61818(9) 0.7324(2) 0.49204(5) 0.0327(3) Uani 1 1 d . . . . .
H01A H 0.658977 0.814729 0.493106 0.039 Uiso 1 1 calc R . . . .
H01B H 0.607329 0.699933 0.519559 0.039 Uiso 1 1 calc R . . . .
C011 C 0.32963(9) 0.7211(2) 0.46614(4) 0.0309(3) Uani 1 1 d . . . . .
H01C H 0.326467 0.687908 0.494216 0.037 Uiso 1 1 calc R . . . .
H01D H 0.289140 0.801831 0.460880 0.037 Uiso 1 1 calc R . . . .
C012 C 0.55090(9) 0.95107(19) 0.45055(4) 0.0296(3) Uani 1 1 d . . . . .
H012 H 0.598779 1.002179 0.447474 0.035 Uiso 1 1 calc R . . . .
C013 C 0.61688(9) 0.5152(2) 0.36174(5) 0.0323(3) Uani 1 1 d . . . . .
C014 C 0.65258(9) 0.7824(2) 0.28163(4) 0.0308(3) Uani 1 1 d . . . . .
H01E H 0.655374 0.764484 0.252704 0.037 Uiso 1 1 calc R . . . .
H01F H 0.691141 0.864623 0.289068 0.037 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
F001 C00D 1.3445(16) . ?
F002 C00P 1.3497(17) . ?
F003 C00I 1.3438(17) . ?
F004 C00S 1.3475(17) . ?
F005 C00U 1.3416(17) . ?
F006 C00Y 1.3439(17) . ?
O007 C00H 1.3614(17) . ?
O007 C00W 1.4676(18) . ?
O008 C00K 1.3636(17) . ?
O008 C014 1.4651(19) . ?
O009 C00J 1.3646(17) . ?
O009 C011 1.4644(19) . ?
F00A C00Z 1.3393(18) . ?
F00B C013 1.3421(18) . ?
O00C C00N 1.3640(18) . ?
O00C C010 1.4616(19) . ?
C00D C00H 1.387(2) . ?
C00D C00P 1.378(2) . ?
C00E C00F 1.392(2) . ?
C00E C00V 1.395(2) . ?
C00E C011 1.497(2) . ?
C00F C00M 1.388(2) . ?
C00G C00Q 1.391(2) . ?
C00G C00T 1.394(2) . ?
C00G C00W 1.5027(19) . ?
C00H C00U 1.387(2) . ?
C00I C00K 1.390(2) . ?
C00I C00S 1.381(2) . ?
C00J C00P 1.388(2) . ?
C00J C00Y 1.387(2) . ?
C00K C013 1.385(2) . ?
C00L C00O 1.393(2) . ?
C00L C00R 1.385(2) . ?
C00M C010 1.504(2) . ?
C00M C012 1.395(2) . ?
C00N C00S 1.384(2) . ?
C00N C00Z 1.386(2) . ?
C00O C00Q 1.395(2) . ?
C00O C014 1.503(2) . ?
C00R C00T 1.387(2) . ?
C00U C00Y 1.378(2) . ?
C00V C00X 1.381(2) . ?
C00X C012 1.387(2) . ?
C00Z C013 1.380(2) . ?

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
C00H O007 C00W 115.57(11) . . ?
C00K O008 C014 116.26(11) . . ?
C00J O009 C011 116.66(11) . . ?
C00N O00C C010 115.93(11) . . ?
F001 C00D C00H 119.26(12) . . ?
F001 C00D C00P 118.66(13) . . ?
C00P C00D C00H 122.06(13) . . ?
C00F C00E C00V 118.98(14) . . ?
C00F C00E C011 120.21(14) . . ?
C00V C00E C011 120.77(14) . . ?
C00M C00F C00E 121.15(14) . . ?
C00Q C00G C00T 119.09(13) . . ?
C00Q C00G C00W 120.31(13) . . ?
C00T C00G C00W 120.60(13) . . ?
O007 C00H C00D 124.29(13) . . ?
O007 C00H C00U 119.25(13) . . ?
C00U C00H C00D 116.40(13) . . ?
F003 C00I C00K 119.74(13) . . ?
F003 C00I C00S 118.65(13) . . ?
C00S C00I C00K 121.57(13) . . ?
O009 C00J C00P 124.87(14) . . ?
O009 C00J C00Y 118.57(13) . . ?
C00Y C00J C00P 116.28(13) . . ?
O008 C00K C00I 124.10(13) . . ?
O008 C00K C013 119.31(13) . . ?
C013 C00K C00I 116.40(13) . . ?
C00R C00L C00O 120.65(13) . . ?
C00F C00M C010 120.83(14) . . ?
C00F C00M C012 119.01(14) . . ?
C012 C00M C010 120.16(14) . . ?
O00C C00N C00S 124.41(14) . . ?
O00C C00N C00Z 118.83(13) . . ?
C00S C00N C00Z 116.62(14) . . ?
C00L C00O C00Q 118.90(13) . . ?
C00L C00O C014 120.48(14) . . ?
C00Q C00O C014 120.59(13) . . ?
F002 C00P C00D 118.23(13) . . ?
F002 C00P C00J 120.19(13) . . ?
C00D C00P C00J 121.55(13) . . ?
C00G C00Q C00O 120.99(13) . . ?
C00L C00R C00T 119.92(13) . . ?
F004 C00S C00I 118.68(13) . . ?
F004 C00S C00N 119.46(13) . . ?
C00I C00S C00N 121.84(14) . . ?
C00R C00T C00G 120.44(14) . . ?
F005 C00U C00H 119.18(13) . . ?
F005 C00U C00Y 119.33(13) . . ?
C00Y C00U C00H 121.49(14) . . ?
C00X C00V C00E 120.35(14) . . ?
O007 C00W C00G 112.54(11) . . ?
C00V C00X C012 120.27(14) . . ?
F006 C00Y C00J 118.96(14) . . ?
F006 C00Y C00U 118.88(14) . . ?
C00U C00Y C00J 122.14(14) . . ?
F00A C00Z C00N 118.96(14) . . ?
F00A C00Z C013 119.45(14) . . ?
C013 C00Z C00N 121.59(14) . . ?
O00C C010 C00M 112.06(12) . . ?
O009 C011 C00E 113.12(12) . . ?
C00X C012 C00M 120.25(14) . . ?
F00B C013 C00K 119.25(14) . . ?
F00B C013 C00Z 118.80(14) . . ?
C00Z C013 C00K 121.95(14) . . ?
O008 C014 C00O 112.95(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.323
_oxdiff_exptl_absorpt_empirical_full_min 0.745
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_htc4_4f_2co2me_auto
_database_code_depnum_ccdc_archive 'CCDC 2261282'
loop_
_audit_author_name
_audit_author_address
'Mei-Xiang Wang'
;Tsinghua University
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_audit_creation_date             2023-03-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H24 F4 O8'
_chemical_formula_sum            'C32 H24 F4 O8'
_chemical_formula_weight         612.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O F'
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'
F F 0.0727 0.0534 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.04050(10)
_cell_length_b                   11.2749(2)
_cell_length_c                   12.9240(2)
_cell_angle_alpha                104.2800(10)
_cell_angle_beta                 105.1950(10)
_cell_angle_gamma                98.3680(10)
_cell_volume                     1333.29(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20162
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      77.4520
_cell_measurement_theta_min      4.1160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25157
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.791
_diffrn_reflns_theta_min         3.713
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -32.00   0.50    0.05    -- -104.00  77.00  30.00  142
  2  ω    -64.00 -32.00   0.50    0.05    -- -104.00  57.00   0.00   64
  3  ω    -28.00  26.00   0.50    0.05    --  -48.14  24.00 -49.00  108
  4  ω    -41.00  24.00   0.50    0.05    --  -48.14  38.00  90.00  130
  5  ω    -24.00  26.00   0.50    0.05    --  -48.14  19.00 150.00  100
  6  ω     27.00  75.00   0.50    0.05    --   48.14  77.00  60.00   96
  7  ω     38.00 123.00   0.50    0.05    --   48.14  24.00 -49.00  170
  8  ω     38.00 120.00   0.50    0.05    --   48.14  38.00-180.00  164
  9  ω     35.00  68.00   0.50    0.05    --  106.93 -57.00-180.00   66
 10  ω     35.00 107.00   0.50    0.05    --  106.93 -77.00-180.00  144
 11  ω     35.00  68.00   0.50    0.05    --  106.93 -57.00-120.00   66
 12  ω    -23.00  70.00   0.50    0.05    --   48.14 -77.00 120.00  186
 13  ω    -25.00  32.00   0.50    0.05    --   48.14 -24.00 145.00  114
 14  ω     35.00 106.00   0.50    0.05    --  106.93 -99.00  60.00  142
 15  ω     35.00 106.00   0.50    0.05    --  106.93 -99.00 120.00  142
 16  ω     35.00 111.00   0.50    0.05    --  106.93-125.00 120.00  152
 17  ω     35.00 111.00   0.50    0.05    --  106.93-125.00  30.00  152
 18  ω     19.00  95.00   0.50    0.05    --   48.14-125.00   0.00  152
 19  ω     35.00 106.00   0.50    0.05    --  106.93 -99.00-180.00  142
 20  ω     97.00 178.00   0.50    0.05    --  106.93  24.00 -49.00  162
 21  ω     96.00 178.00   0.50    0.05    --  106.93  38.00-120.00  164
 22  ω     96.00 178.00   0.50    0.05    --  106.93  38.00-180.00  164
 23  ω   -120.00 -26.00   0.50    0.05    --  -48.14 -77.00-120.00  188
 24  ω   -120.00 -26.00   0.50    0.05    --  -48.14 -77.00 -30.00  188
 25  ω   -120.00 -26.00   0.50    0.05    --  -48.14 -77.00  60.00  188
 26  ω   -120.00 -26.00   0.50    0.05    --  -48.14 -77.00 150.00  188
 27  ω   -122.00 -38.00   0.50    0.05    --  -48.14 -24.00 145.00  168
 28  ω   -175.00 -83.00   0.50    0.05    -- -104.00 -76.00  35.55  184
 29  ω   -175.00 -93.00   0.50    0.05    -- -104.00 -38.00 120.00  164
 30  ω   -175.00 -94.00   0.50    0.05    -- -104.00 -24.00 145.00  162
 31  ω   -175.00 -91.00   0.50    0.05    -- -104.00 -53.00-115.46  168
 32  ω   -175.00 -92.00   0.50    0.05    -- -104.00 -49.00-106.48  166
 33  ω   -109.00 -32.00   0.50    0.05    -- -104.00 115.00-122.93  154
 34  ω   -111.00 -32.00   0.50    0.05    -- -104.00 125.00 -90.00  158
 35  ω   -111.00 -32.00   0.50    0.05    -- -104.00 125.00  30.00  158
 36  ω   -127.00 -32.00   0.50    0.05    -- -104.00 146.00  69.56  190
 37  ω   -127.00 -32.00   0.50    0.05    -- -104.00 146.00 134.45  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1591648000
_diffrn_orient_matrix_UB_12      0.0553733000
_diffrn_orient_matrix_UB_13      0.0273335000
_diffrn_orient_matrix_UB_21      -0.0261966000
_diffrn_orient_matrix_UB_22      0.1336785000
_diffrn_orient_matrix_UB_23      0.0306758000
_diffrn_orient_matrix_UB_31      0.0245787000
_diffrn_orient_matrix_UB_32      -0.0002333000
_diffrn_orient_matrix_UB_33      0.1227168000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5189
_reflns_number_total             5461
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_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)'
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.053
_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)+(0.0533P)²+0.5182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1035
_refine_special_details          ?
_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:
 C24(H24A,H24B), C3(H3A,H3B), C10(H10A,H10B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C27(H27), C22(H22), C8(H8), C19(H19), C21(H21), C7(H7), C6(H6),
 C5(H5), C20(H20)
2.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
F35 F 0.65647(8) 0.46661(7) 0.15370(7) 0.03190(18) Uani 1 1 d . . . . .
F36 F 0.33164(9) -0.00066(7) 0.04802(7) 0.0359(2) Uani 1 1 d . . . . .
F33 F 0.21909(8) 0.17109(8) -0.02601(7) 0.0359(2) Uani 1 1 d . . . . .
F34 F 0.77313(8) 0.29080(8) 0.22169(7) 0.0362(2) Uani 1 1 d . . . . .
O25 O 0.32392(9) 0.46408(8) 0.27510(8) 0.0257(2) Uani 1 1 d . . . . .
O42 O 0.82647(9) 0.38066(8) 0.59065(7) 0.0269(2) Uani 1 1 d . . . . .
O2 O 0.61983(9) 0.15488(8) 0.46875(8) 0.0264(2) Uani 1 1 d . . . . .
O16 O 0.38220(10) 0.42387(9) 0.03508(8) 0.0296(2) Uani 1 1 d . . . . .
O38 O 0.12704(10) 0.12072(10) 0.28254(9) 0.0368(2) Uani 1 1 d . . . . .
O44 O 0.82868(10) 0.53246(10) 0.50682(9) 0.0377(2) Uani 1 1 d . . . . .
O11 O 0.62862(10) 0.05589(9) 0.17674(9) 0.0334(2) Uani 1 1 d . . . . .
O40 O 0.11056(11) 0.25989(11) 0.18684(10) 0.0459(3) Uani 1 1 d . . . . .
C30 C 0.33303(12) 0.27404(11) 0.32176(10) 0.0220(2) Uani 1 1 d . . . . .
C26 C 0.40242(13) 0.39445(11) 0.32734(10) 0.0219(2) Uani 1 1 d . . . . .
C37 C 0.18011(13) 0.22096(12) 0.25623(10) 0.0247(3) Uani 1 1 d . . . . .
C1 C 0.55623(13) 0.24159(11) 0.42911(10) 0.0224(2) Uani 1 1 d . . . . .
C14 C 0.57528(13) 0.35045(12) 0.12475(10) 0.0252(3) Uani 1 1 d . . . . .
C29 C 0.41135(13) 0.20081(11) 0.37332(10) 0.0233(2) Uani 1 1 d . . . . .
H29 H 0.364387 0.120006 0.370413 0.028 Uiso 1 1 calc R U . . .
C13 C 0.63577(13) 0.26010(12) 0.16060(11) 0.0268(3) Uani 1 1 d . . . . .
C41 C 0.77096(13) 0.43418(12) 0.51390(10) 0.0248(3) Uani 1 1 d . . . . .
C28 C 0.62330(12) 0.36509(11) 0.44128(10) 0.0224(2) Uani 1 1 d . . . . .
C27 C 0.54496(13) 0.43838(11) 0.38856(10) 0.0225(2) Uani 1 1 d . . . . .
H27 H 0.590710 0.520917 0.394815 0.027 Uiso 1 1 calc R U . . .
C15 C 0.43207(13) 0.32752(12) 0.06466(10) 0.0251(3) Uani 1 1 d . . . . .
C18 C 0.23012(13) 0.56410(12) 0.07903(11) 0.0262(3) Uani 1 1 d . . . . .
C24 C 0.39930(13) 0.58046(11) 0.27024(10) 0.0245(3) Uani 1 1 d . . . . .
H24A H 0.480194 0.565977 0.242291 0.029 Uiso 1 1 calc R U . . .
H24B H 0.436718 0.641745 0.346268 0.029 Uiso 1 1 calc R U . . .
C23 C 0.29944(13) 0.63153(12) 0.19252(11) 0.0246(3) Uani 1 1 d . . . . .
C31 C 0.41590(14) 0.11417(12) 0.07603(11) 0.0280(3) Uani 1 1 d . . . . .
C4 C 0.74015(13) -0.00559(12) 0.40123(11) 0.0268(3) Uani 1 1 d . . . . .
C32 C 0.35540(13) 0.20519(12) 0.03863(10) 0.0271(3) Uani 1 1 d . . . . .
C22 C 0.28092(14) 0.75183(13) 0.23469(12) 0.0295(3) Uani 1 1 d . . . . .
H22 H 0.326770 0.796996 0.311649 0.035 Uiso 1 1 calc R U . . .
C3 C 0.74742(13) 0.13337(12) 0.44209(12) 0.0289(3) Uani 1 1 d . . . . .
H3A H 0.830770 0.173089 0.509782 0.035 Uiso 1 1 calc R U . . .
H3B H 0.758714 0.172340 0.383236 0.035 Uiso 1 1 calc R U . . .
C12 C 0.55770(14) 0.13886(12) 0.13861(11) 0.0273(3) Uani 1 1 d . . . . .
C8 C 0.66713(14) -0.20695(12) 0.25950(12) 0.0307(3) Uani 1 1 d . . . . .
H8 H 0.613910 -0.258682 0.185734 0.037 Uiso 1 1 calc R U . . .
C10 C 0.55268(14) -0.03637(12) 0.21410(11) 0.0286(3) Uani 1 1 d . . . . .
H10A H 0.493716 -0.107939 0.148552 0.034 Uiso 1 1 calc R U . . .
H10B H 0.489415 0.001866 0.252844 0.034 Uiso 1 1 calc R U . . .
C9 C 0.65724(13) -0.08199(12) 0.29299(11) 0.0266(3) Uani 1 1 d . . . . .
C19 C 0.14633(14) 0.62135(14) 0.01107(12) 0.0322(3) Uani 1 1 d . . . . .
H19 H 0.099900 0.576803 -0.065960 0.039 Uiso 1 1 calc R U . . .
C43 C 0.96293(14) 0.45005(14) 0.67073(12) 0.0334(3) Uani 1 1 d . . . . .
H43A H 1.031470 0.462847 0.630499 0.050 Uiso 1 1 calc R U . . .
H43B H 0.995900 0.402444 0.722624 0.050 Uiso 1 1 calc R U . . .
H43C H 0.953581 0.531719 0.713150 0.050 Uiso 1 1 calc R U . . .
C17 C 0.23643(13) 0.42990(12) 0.03016(11) 0.0279(3) Uani 1 1 d . . . . .
H17A H 0.202458 0.377275 0.073146 0.033 Uiso 1 1 calc R U . . .
H17B H 0.174337 0.397171 -0.048804 0.033 Uiso 1 1 calc R U . . .
C21 C 0.19590(15) 0.80708(13) 0.16548(13) 0.0346(3) Uani 1 1 d . . . . .
H21 H 0.183833 0.889262 0.195267 0.042 Uiso 1 1 calc R U . . .
C7 C 0.75350(15) -0.25715(13) 0.33215(13) 0.0344(3) Uani 1 1 d . . . . .
H7 H 0.759676 -0.342234 0.307498 0.041 Uiso 1 1 calc R U . . .
C6 C 0.82997(15) -0.18403(13) 0.43955(13) 0.0353(3) Uani 1 1 d . . . . .
H6 H 0.886232 -0.218988 0.490285 0.042 Uiso 1 1 calc R U . . .
C5 C 0.82416(14) -0.05808(13) 0.47330(12) 0.0320(3) Uani 1 1 d . . . . .
H5 H 0.878661 -0.007053 0.547003 0.038 Uiso 1 1 calc R U . . .
C20 C 0.12926(15) 0.74175(14) 0.05336(13) 0.0362(3) Uani 1 1 d . . . . .
H20 H 0.072082 0.779177 0.005555 0.043 Uiso 1 1 calc R U . . .
C39 C -0.01948(15) 0.06141(16) 0.22041(17) 0.0485(4) Uani 1 1 d . . . . .
H39A H -0.031100 0.036142 0.139800 0.073 Uiso 1 1 calc R U . . .
H39B H -0.079028 0.120723 0.236407 0.073 Uiso 1 1 calc R U . . .
H39C H -0.047740 -0.012886 0.242873 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
F35 C14 1.3445(14) . ?
F36 C31 1.3462(15) . ?
F33 C32 1.3446(15) . ?
F34 C13 1.3419(15) . ?
O25 C26 1.3624(14) . ?
O25 C24 1.4405(14) . ?
O42 C41 1.3275(15) . ?
O42 C43 1.4511(15) . ?
O2 C1 1.3723(14) . ?
O2 C3 1.4490(15) . ?
O16 C15 1.3564(15) . ?
O16 C17 1.4605(15) . ?
O38 C37 1.3365(16) . ?
O38 C39 1.4442(17) . ?
O44 C41 1.2095(16) . ?
O11 C12 1.3647(15) . ?
O11 C10 1.4514(15) . ?
O40 C37 1.1999(16) . ?
C30 C26 1.4084(17) . ?
C30 C37 1.4945(16) . ?
C30 C29 1.3892(16) . ?
C26 C27 1.3880(17) . ?
C1 C29 1.3926(17) . ?
C1 C28 1.4074(17) . ?
C14 C13 1.3735(18) . ?
C14 C15 1.3946(18) . ?
C29 H29 0.9500 . ?
C13 C12 1.3941(18) . ?
C41 C28 1.5032(16) . ?
C28 C27 1.3970(16) . ?
C27 H27 0.9500 . ?
C15 C32 1.3908(18) . ?
C18 C23 1.4052(18) . ?
C18 C19 1.3951(18) . ?
C18 C17 1.5066(18) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.5070(16) . ?
C23 C22 1.3904(18) . ?
C31 C32 1.3885(19) . ?
C31 C12 1.3888(19) . ?
C4 C3 1.5091(17) . ?
C4 C9 1.4066(18) . ?
C4 C5 1.3909(18) . ?
C22 H22 0.9500 . ?
C22 C21 1.3951(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C8 H8 0.9500 . ?
C8 C9 1.3945(18) . ?
C8 C7 1.390(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.5037(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C20 1.383(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.374(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.3936(19) . ?
C5 H5 0.9500 . ?
C20 H20 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

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
C26 O25 C24 117.03(9) . . ?
C41 O42 C43 115.53(10) . . ?
C1 O2 C3 117.45(10) . . ?
C15 O16 C17 118.19(10) . . ?
C37 O38 C39 115.28(11) . . ?
C12 O11 C10 117.62(10) . . ?
C26 C30 C37 121.54(11) . . ?
C29 C30 C26 118.77(11) . . ?
C29 C30 C37 119.58(11) . . ?
O25 C26 C30 117.79(10) . . ?
O25 C26 C27 123.15(11) . . ?
C27 C26 C30 119.02(11) . . ?
O38 C37 C30 111.75(10) . . ?
O40 C37 O38 122.41(12) . . ?
O40 C37 C30 125.83(12) . . ?
O2 C1 C29 115.17(11) . . ?
O2 C1 C28 126.14(11) . . ?
C29 C1 C28 118.68(11) . . ?
F35 C14 C13 118.28(11) . . ?
F35 C14 C15 119.21(11) . . ?
C13 C14 C15 122.44(12) . . ?
C30 C29 C1 122.36(11) . . ?
C30 C29 H29 118.8 . . ?
C1 C29 H29 118.8 . . ?
F34 C13 C14 118.89(11) . . ?
F34 C13 C12 119.08(11) . . ?
C14 C13 C12 122.00(12) . . ?
O42 C41 C28 113.03(11) . . ?
O44 C41 O42 123.98(11) . . ?
O44 C41 C28 122.84(11) . . ?
C1 C28 C41 127.05(11) . . ?
C27 C28 C1 118.79(11) . . ?
C27 C28 C41 113.97(11) . . ?
C26 C27 C28 122.09(11) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
O16 C15 C14 117.80(11) . . ?
O16 C15 C32 126.58(12) . . ?
C32 C15 C14 115.60(11) . . ?
C23 C18 C17 122.25(11) . . ?
C19 C18 C23 118.67(12) . . ?
C19 C18 C17 118.98(12) . . ?
O25 C24 H24A 109.9 . . ?
O25 C24 H24B 109.9 . . ?
O25 C24 C23 108.94(9) . . ?
H24A C24 H24B 108.3 . . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
C18 C23 C24 122.32(11) . . ?
C22 C23 C18 119.55(11) . . ?
C22 C23 C24 118.08(11) . . ?
F36 C31 C32 117.23(12) . . ?
F36 C31 C12 120.81(12) . . ?
C32 C31 C12 121.95(12) . . ?
C9 C4 C3 122.98(11) . . ?
C5 C4 C3 117.75(12) . . ?
C5 C4 C9 119.23(12) . . ?
F33 C32 C15 120.24(12) . . ?
F33 C32 C31 117.78(11) . . ?
C31 C32 C15 121.97(12) . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.88(13) . . ?
C21 C22 H22 119.6 . . ?
O2 C3 C4 110.45(10) . . ?
O2 C3 H3A 109.6 . . ?
O2 C3 H3B 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
O11 C12 C13 117.22(11) . . ?
O11 C12 C31 126.79(12) . . ?
C31 C12 C13 115.94(12) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.16(13) . . ?
O11 C10 H10A 109.8 . . ?
O11 C10 H10B 109.8 . . ?
O11 C10 C9 109.33(10) . . ?
H10A C10 H10B 108.3 . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
C4 C9 C10 122.66(11) . . ?
C8 C9 C4 118.71(12) . . ?
C8 C9 C10 118.56(12) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.51(13) . . ?
C20 C19 H19 119.2 . . ?
O42 C43 H43A 109.5 . . ?
O42 C43 H43B 109.5 . . ?
O42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O16 C17 C18 109.45(10) . . ?
O16 C17 H17A 109.8 . . ?
O16 C17 H17B 109.8 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.73(13) . . ?
C20 C21 H21 120.1 . . ?
C8 C7 H7 119.9 . . ?
C6 C7 C8 120.17(12) . . ?
C6 C7 H7 119.9 . . ?
C7 C6 H6 120.3 . . ?
C7 C6 C5 119.34(13) . . ?
C5 C6 H6 120.3 . . ?
C4 C5 C6 121.31(13) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.65(12) . . ?
C21 C20 H20 120.2 . . ?
O38 C39 H39A 109.5 . . ?
O38 C39 H39B 109.5 . . ?
O38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

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
F35 C14 C13 F34 -0.74(18) . . . . ?
F35 C14 C13 C12 177.10(11) . . . . ?
F35 C14 C15 O16 2.00(17) . . . . ?
F35 C14 C15 C32 -179.62(11) . . . . ?
F36 C31 C32 F33 -2.38(18) . . . . ?
F36 C31 C32 C15 178.68(11) . . . . ?
F36 C31 C12 O11 1.2(2) . . . . ?
F36 C31 C12 C13 178.60(11) . . . . ?
F34 C13 C12 O11 -3.05(18) . . . . ?
F34 C13 C12 C31 179.28(11) . . . . ?
O25 C26 C27 C28 -179.91(11) . . . . ?
O25 C24 C23 C18 -59.37(15) . . . . ?
O25 C24 C23 C22 123.33(12) . . . . ?
O42 C41 C28 C1 -16.08(18) . . . . ?
O42 C41 C28 C27 158.79(10) . . . . ?
O2 C1 C29 C30 -175.66(11) . . . . ?
O2 C1 C28 C41 -10.0(2) . . . . ?
O2 C1 C28 C27 175.34(11) . . . . ?
O16 C15 C32 F33 3.0(2) . . . . ?
O16 C15 C32 C31 -178.05(12) . . . . ?
O44 C41 C28 C1 168.19(13) . . . . ?
O44 C41 C28 C27 -16.94(18) . . . . ?
O11 C10 C9 C4 69.51(15) . . . . ?
O11 C10 C9 C8 -113.80(13) . . . . ?
C30 C26 C27 C28 2.53(18) . . . . ?
C26 O25 C24 C23 170.02(10) . . . . ?
C26 C30 C37 O38 -165.42(11) . . . . ?
C26 C30 C37 O40 15.5(2) . . . . ?
C26 C30 C29 C1 -0.80(18) . . . . ?
C37 C30 C26 O25 2.95(17) . . . . ?
C37 C30 C26 C27 -179.36(11) . . . . ?
C37 C30 C29 C1 175.58(11) . . . . ?
C1 O2 C3 C4 -133.49(11) . . . . ?
C1 C28 C27 C26 1.83(18) . . . . ?
C14 C13 C12 O11 179.12(11) . . . . ?
C14 C13 C12 C31 1.45(19) . . . . ?
C14 C15 C32 F33 -175.18(11) . . . . ?
C14 C15 C32 C31 3.73(19) . . . . ?
C29 C30 C26 O25 179.26(10) . . . . ?
C29 C30 C26 C27 -3.05(17) . . . . ?
C29 C30 C37 O38 18.30(16) . . . . ?
C29 C30 C37 O40 -160.75(14) . . . . ?
C29 C1 C28 C41 169.07(11) . . . . ?
C29 C1 C28 C27 -5.57(17) . . . . ?
C13 C14 C15 O16 178.72(11) . . . . ?
C13 C14 C15 C32 -2.90(19) . . . . ?
C41 C28 C27 C26 -173.49(11) . . . . ?
C28 C1 C29 C30 5.15(18) . . . . ?
C15 O16 C17 C18 139.06(11) . . . . ?
C15 C14 C13 F34 -177.48(11) . . . . ?
C15 C14 C13 C12 0.4(2) . . . . ?
C18 C23 C22 C21 -0.84(19) . . . . ?
C18 C19 C20 C21 -0.3(2) . . . . ?
C24 O25 C26 C30 -172.90(10) . . . . ?
C24 O25 C26 C27 9.52(16) . . . . ?
C24 C23 C22 C21 176.54(12) . . . . ?
C23 C18 C19 C20 -0.7(2) . . . . ?
C23 C18 C17 O16 -64.35(15) . . . . ?
C23 C22 C21 C20 -0.2(2) . . . . ?
C32 C31 C12 O11 -178.02(12) . . . . ?
C32 C31 C12 C13 -0.61(19) . . . . ?
C22 C21 C20 C19 0.7(2) . . . . ?
C3 O2 C1 C29 130.16(11) . . . . ?
C3 O2 C1 C28 -50.73(16) . . . . ?
C3 C4 C9 C8 174.37(12) . . . . ?
C3 C4 C9 C10 -8.94(19) . . . . ?
C3 C4 C5 C6 -176.15(13) . . . . ?
C12 O11 C10 C9 -157.44(11) . . . . ?
C12 C31 C32 F33 176.85(11) . . . . ?
C12 C31 C32 C15 -2.1(2) . . . . ?
C8 C7 C6 C5 -2.4(2) . . . . ?
C10 O11 C12 C13 145.59(12) . . . . ?
C10 O11 C12 C31 -37.03(19) . . . . ?
C9 C4 C3 O2 75.76(15) . . . . ?
C9 C4 C5 C6 1.3(2) . . . . ?
C9 C8 C7 C6 0.7(2) . . . . ?
C19 C18 C23 C24 -176.03(11) . . . . ?
C19 C18 C23 C22 1.24(18) . . . . ?
C19 C18 C17 O16 119.28(12) . . . . ?
C43 O42 C41 O44 1.81(18) . . . . ?
C43 O42 C41 C28 -173.86(10) . . . . ?
C17 O16 C15 C14 -147.13(11) . . . . ?
C17 O16 C15 C32 34.68(18) . . . . ?
C17 C18 C23 C24 7.60(18) . . . . ?
C17 C18 C23 C22 -175.14(12) . . . . ?
C17 C18 C19 C20 175.81(12) . . . . ?
C7 C8 C9 C4 2.0(2) . . . . ?
C7 C8 C9 C10 -174.83(12) . . . . ?
C7 C6 C5 C4 1.4(2) . . . . ?
C5 C4 C3 O2 -106.85(13) . . . . ?
C5 C4 C9 C8 -2.99(19) . . . . ?
C5 C4 C9 C10 173.70(12) . . . . ?
C39 O38 C37 O40 0.8(2) . . . . ?
C39 O38 C37 C30 -178.26(13) . . . . ?

_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 2.821
_oxdiff_exptl_absorpt_empirical_full_min 0.478
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tx5086
_database_code_depnum_ccdc_archive 'CCDC 2261278'
loop_
_audit_author_name
_audit_author_address
'Mei-Xiang Wang'
;Tsinghua University
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_audit_creation_date             2021-02-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H24 F4 O8'
_chemical_formula_sum            'C32 H24 F4 O8'
_chemical_formula_weight         612.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H F O'
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'
F F 0.0727 0.0534 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4892(2)
_cell_length_b                   7.62230(10)
_cell_length_c                   34.5522(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.927(2)
_cell_angle_gamma                90
_cell_volume                     2752.30(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8260
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.2150
_cell_measurement_theta_min      2.5380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            18855
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.420
_diffrn_reflns_theta_min         2.567
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  29.00   0.50    0.06    --   47.20 -29.00  61.00  104
  2  ω     33.00  70.00   0.50    0.22    --  103.25 -61.00   0.00   74
  3  ω     48.00 102.00   0.50    0.22    --  103.25 -94.00 -30.00  108
  4  ω     83.00 108.00   0.50    0.22    --  103.25-125.00  60.00   50
  5  ω     47.00  73.00   0.50    0.22    --  103.25 -61.00  90.00   52
  6  ω     34.00  69.00   0.50    0.22    --  103.25 -61.00 120.00   70
  7  ω     40.00  75.00   0.50    0.22    --  103.25 -61.00  60.00   70
  8  ω     40.00  67.00   0.50    0.22    --  103.25-125.00  60.00   54
  9  ω     32.00  73.00   0.50    0.22    --  103.25 -61.00 150.00   82
 10  ω     92.00 159.00   0.50    0.22    --  103.25  15.00 120.00  134
 11  ω     45.00 122.00   0.50    0.06    --   47.20  29.00-136.00  154
 12  ω     91.00 169.00   0.50    0.22    --  103.25  29.00-136.00  156
 13  ω     32.00  57.00   0.50    0.22    --  103.25 -61.00-120.00   50
 14  ω    -92.00 -66.00   0.50    0.06    --  -47.20 -29.00  61.00   52
 15  ω    -22.00  26.00   0.50    0.06    --  -47.20  19.00   0.00   96
 16  ω    -22.00   5.00   0.50    0.06    --  -47.20  19.00 -30.00   54
 17  ω    -31.00  26.00   0.50    0.06    --  -47.20  29.00-136.00  114
 18  ω    -55.00 -26.00   0.50    0.22    --  -99.00  61.00 -60.00   58
 19  ω    -56.00 -26.00   0.50    0.22    --  -99.00  61.00 -30.00   60
 20  ω    -64.00 -33.00   0.50    0.22    --  -99.00  61.00   0.00   62
 21  ω    -63.00 -26.00   0.50    0.22    --  -99.00  61.00  60.00   74
 22  ω    -66.00 -40.00   0.50    0.22    --  -99.00  61.00 120.00   52
 23  ω    -67.00 -26.00   0.50    0.22    --  -99.00  61.00  30.00   82
 24  ω    -97.00 -39.00   0.50    0.22    --  -99.00  77.00-150.00  116
 25  ω   -166.00-141.00   0.50    0.22    --  -99.00 -29.00  61.00   50
;
_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      -0.1377657000
_diffrn_orient_matrix_UB_12      -0.0598343000
_diffrn_orient_matrix_UB_13      0.0052416000
_diffrn_orient_matrix_UB_21      -0.0397424000
_diffrn_orient_matrix_UB_22      0.0452971000
_diffrn_orient_matrix_UB_23      -0.0427957000
_diffrn_orient_matrix_UB_31      0.0343264000
_diffrn_orient_matrix_UB_32      -0.1876494000
_diffrn_orient_matrix_UB_33      -0.0119817000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4711
_reflns_number_total             5468
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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)'
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.023
_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)+(0.0489P)²+1.1493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1005
_refine_special_details          ?
_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:
 C00V(H00A,H00B), C00Y(H00C,H00D), C00Z(H00E,H00F), C013(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00P(H00P), C00Q(H00Q), C010(H010), C011(H011),
 C012(H012), C014(H014), C015(H015), C016(H016)
2.c Idealised Me refined as rotating group:
 C017(H01C,H01D,H01E), C018(H01F,H01G,H01H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
F001 F 0.39746(8) 0.11357(12) 0.35377(3) 0.0303(2) Uani 1 1 d . . . . .
F002 F 0.59777(9) 0.00241(12) 0.31728(2) 0.0299(2) Uani 1 1 d . . . . .
F003 F 0.82744(8) -0.10633(13) 0.43847(3) 0.0326(2) Uani 1 1 d . . . . .
F004 F 0.62648(9) 0.00562(14) 0.47495(3) 0.0334(2) Uani 1 1 d . . . . .
O005 O 0.15320(9) 0.69669(13) 0.38325(3) 0.0241(2) Uani 1 1 d . . . . .
O006 O 0.82258(10) -0.10211(13) 0.35806(3) 0.0253(2) Uani 1 1 d . . . . .
O007 O 0.64682(9) 0.55165(14) 0.34779(3) 0.0247(2) Uani 1 1 d . . . . .
O008 O 0.40943(9) 0.13272(14) 0.43425(3) 0.0247(2) Uani 1 1 d . . . . .
O009 O 0.57001(10) 0.60120(14) 0.45776(3) 0.0276(2) Uani 1 1 d . . . . .
O00A O 0.67111(10) 0.41006(15) 0.42163(3) 0.0294(2) Uani 1 1 d . . . . .
O00B O 0.24797(11) 0.66755(19) 0.26659(3) 0.0378(3) Uani 1 1 d . . . . .
O00C O 0.10663(12) 0.78173(18) 0.30391(4) 0.0415(3) Uani 1 1 d . . . . .
C00D C 0.49172(13) 0.57289(18) 0.39273(4) 0.0208(3) Uani 1 1 d . . . . .
C00E C 0.50605(13) 0.06136(18) 0.41540(4) 0.0216(3) Uani 1 1 d . . . . .
C00F C 0.71977(14) -0.05082(18) 0.37697(4) 0.0222(3) Uani 1 1 d . . . . .
C00G C 0.27247(13) 0.65470(18) 0.37223(4) 0.0216(3) Uani 1 1 d . . . . .
C00H C 0.50285(14) 0.05658(19) 0.37521(4) 0.0227(3) Uani 1 1 d . . . . .
C00I C 0.52278(13) 0.58225(18) 0.35411(4) 0.0216(3) Uani 1 1 d . . . . .
C00J C 0.42898(14) 0.62742(19) 0.32516(4) 0.0228(3) Uani 1 1 d . . . . .
H00J H 0.450045 0.635061 0.299609 0.027 Uiso 1 1 calc R . . . .
C00K C 0.36750(14) 0.61135(18) 0.40102(4) 0.0220(3) Uani 1 1 d . . . . .
H00K H 0.347445 0.607896 0.426708 0.026 Uiso 1 1 calc R . . . .
C00L C 0.58860(14) 0.51753(19) 0.42457(4) 0.0223(3) Uani 1 1 d . . . . .
C00M C 0.30313(14) 0.66182(18) 0.33352(4) 0.0221(3) Uani 1 1 d . . . . .
C00N C 0.18285(13) 0.16508(19) 0.43371(4) 0.0231(3) Uani 1 1 d . . . . .
C00O C 0.06975(14) 0.4206(2) 0.40644(4) 0.0243(3) Uani 1 1 d . . . . .
C00P C 0.81748(14) 0.29503(19) 0.33568(4) 0.0237(3) Uani 1 1 d . . . . .
H00P H 0.768611 0.291923 0.356891 0.028 Uiso 1 1 calc R . . . .
C00Q C 0.16389(14) 0.29240(19) 0.40493(4) 0.0230(3) Uani 1 1 d . . . . .
H00Q H 0.215114 0.291925 0.384253 0.028 Uiso 1 1 calc R . . . .
C00R C 0.60628(14) 0.00111(19) 0.35637(4) 0.0227(3) Uani 1 1 d . . . . .
C00S C 0.72136(14) -0.05121(19) 0.41713(4) 0.0242(3) Uani 1 1 d . . . . .
C00T C 0.91198(14) 0.16847(19) 0.33229(4) 0.0246(3) Uani 1 1 d . . . . .
C00U C 0.79522(14) 0.42567(19) 0.30785(4) 0.0240(3) Uani 1 1 d . . . . .
C00V C 0.92985(14) 0.0229(2) 0.36144(5) 0.0258(3) Uani 1 1 d . . . . .
H00A H 1.008635 -0.039046 0.357682 0.031 Uiso 1 1 calc R . . . .
H00B H 0.937696 0.072362 0.387398 0.031 Uiso 1 1 calc R . . . .
C00W C 0.20735(14) 0.71219(19) 0.30085(4) 0.0247(3) Uani 1 1 d . . . . .
C00X C 0.61775(14) 0.00410(19) 0.43602(4) 0.0236(3) Uani 1 1 d . . . . .
C00Y C 0.28932(14) 0.03493(19) 0.43138(5) 0.0248(3) Uani 1 1 d . . . . .
H00C H 0.288951 -0.049154 0.452441 0.030 Uiso 1 1 calc R . . . .
H00D H 0.278821 -0.028282 0.406948 0.030 Uiso 1 1 calc R . . . .
C00Z C 0.05523(14) 0.5617(2) 0.37595(5) 0.0251(3) Uani 1 1 d . . . . .
H00E H 0.062352 0.510210 0.350549 0.030 Uiso 1 1 calc R . . . .
H00F H -0.028878 0.614537 0.375988 0.030 Uiso 1 1 calc R . . . .
C010 C 0.87401(16) 0.4374(2) 0.27735(5) 0.0284(3) Uani 1 1 d . . . . .
H010 H 0.861124 0.526021 0.258927 0.034 Uiso 1 1 calc R . . . .
C011 C 0.98901(15) 0.1805(2) 0.30128(5) 0.0300(3) Uani 1 1 d . . . . .
H011 H 1.052231 0.097043 0.298501 0.036 Uiso 1 1 calc R . . . .
C012 C 0.10303(15) 0.1616(2) 0.46385(5) 0.0284(3) Uani 1 1 d . . . . .
H012 H 0.114267 0.076329 0.483092 0.034 Uiso 1 1 calc R . . . .
C013 C 0.68339(15) 0.5477(2) 0.30888(4) 0.0265(3) Uani 1 1 d . . . . .
H01A H 0.706895 0.664450 0.300885 0.032 Uiso 1 1 calc R . . . .
H01B H 0.612607 0.506755 0.291277 0.032 Uiso 1 1 calc R . . . .
C014 C 0.97151(16) 0.3164(2) 0.27468(5) 0.0317(4) Uani 1 1 d . . . . .
H014 H 1.025692 0.326417 0.254854 0.038 Uiso 1 1 calc R . . . .
C015 C -0.00903(15) 0.4154(2) 0.43693(5) 0.0297(3) Uani 1 1 d . . . . .
H015 H -0.072588 0.499633 0.438383 0.036 Uiso 1 1 calc R . . . .
C016 C 0.00653(16) 0.2857(2) 0.46513(5) 0.0336(4) Uani 1 1 d . . . . .
H016 H -0.047917 0.281860 0.484983 0.040 Uiso 1 1 calc R . . . .
C017 C 0.65624(16) 0.5508(3) 0.49076(5) 0.0346(4) Uani 1 1 d . . . . .
H01C H 0.742617 0.577194 0.485556 0.052 Uiso 1 1 calc GR . . . .
H01D H 0.648259 0.427270 0.495351 0.052 Uiso 1 1 calc GR . . . .
H01E H 0.635129 0.614609 0.513307 0.052 Uiso 1 1 calc GR . . . .
C018 C 0.16432(18) 0.7145(3) 0.23288(5) 0.0432(5) Uani 1 1 d . . . . .
H01F H 0.202818 0.680396 0.209804 0.065 Uiso 1 1 calc GR . . . .
H01G H 0.150638 0.839074 0.232612 0.065 Uiso 1 1 calc GR . . . .
H01H H 0.083813 0.655408 0.233768 0.065 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
F001 C00H 1.3487(16) . ?
F002 C00R 1.3458(16) . ?
F003 C00S 1.3482(17) . ?
F004 C00X 1.3405(17) . ?
O005 C00G 1.3763(17) . ?
O005 C00Z 1.4610(18) . ?
O006 C00F 1.3652(17) . ?
O006 C00V 1.4712(18) . ?
O007 C00I 1.3578(17) . ?
O007 C013 1.4297(17) . ?
O008 C00E 1.3640(17) . ?
O008 C00Y 1.4598(18) . ?
O009 C00L 1.3410(18) . ?
O009 C017 1.4452(19) . ?
O00A C00L 1.2024(18) . ?
O00B C00W 1.3360(19) . ?
O00B C018 1.442(2) . ?
O00C C00W 1.1947(19) . ?
C00D C00I 1.402(2) . ?
C00D C00K 1.389(2) . ?
C00D C00L 1.493(2) . ?
C00E C00H 1.387(2) . ?
C00E C00X 1.388(2) . ?
C00F C00R 1.391(2) . ?
C00F C00S 1.386(2) . ?
C00G C00K 1.386(2) . ?
C00G C00M 1.403(2) . ?
C00H C00R 1.379(2) . ?
C00I C00J 1.385(2) . ?
C00J C00M 1.400(2) . ?
C00M C00W 1.496(2) . ?
C00N C00Q 1.391(2) . ?
C00N C00Y 1.501(2) . ?
C00N C012 1.391(2) . ?
C00O C00Q 1.393(2) . ?
C00O C00Z 1.504(2) . ?
C00O C015 1.394(2) . ?
C00P C00T 1.395(2) . ?
C00P C00U 1.390(2) . ?
C00S C00X 1.381(2) . ?
C00T C00V 1.500(2) . ?
C00T C011 1.399(2) . ?
C00U C010 1.397(2) . ?
C00U C013 1.500(2) . ?
C010 C014 1.386(2) . ?
C011 C014 1.386(2) . ?
C012 C016 1.389(2) . ?
C015 C016 1.388(2) . ?

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
C00G O005 C00Z 115.53(11) . . ?
C00F O006 C00V 114.00(11) . . ?
C00I O007 C013 119.54(11) . . ?
C00E O008 C00Y 115.87(11) . . ?
C00L O009 C017 114.91(12) . . ?
C00W O00B C018 115.73(13) . . ?
C00I C00D C00L 121.10(13) . . ?
C00K C00D C00I 118.96(13) . . ?
C00K C00D C00L 119.91(13) . . ?
O008 C00E C00H 122.24(13) . . ?
O008 C00E C00X 120.62(13) . . ?
C00H C00E C00X 116.90(13) . . ?
O006 C00F C00R 120.86(13) . . ?
O006 C00F C00S 122.45(13) . . ?
C00S C00F C00R 116.68(13) . . ?
O005 C00G C00K 118.14(13) . . ?
O005 C00G C00M 122.88(13) . . ?
C00K C00G C00M 118.91(13) . . ?
F001 C00H C00E 119.33(13) . . ?
F001 C00H C00R 118.71(13) . . ?
C00R C00H C00E 121.91(13) . . ?
O007 C00I C00D 116.65(13) . . ?
O007 C00I C00J 123.88(13) . . ?
C00J C00I C00D 119.42(13) . . ?
C00I C00J C00M 121.41(14) . . ?
C00G C00K C00D 122.12(14) . . ?
O009 C00L C00D 110.86(12) . . ?
O00A C00L O009 123.72(14) . . ?
O00A C00L C00D 125.41(14) . . ?
C00G C00M C00W 122.37(13) . . ?
C00J C00M C00G 119.14(13) . . ?
C00J C00M C00W 118.45(13) . . ?
C00Q C00N C00Y 118.94(13) . . ?
C012 C00N C00Q 119.34(14) . . ?
C012 C00N C00Y 121.72(14) . . ?
C00Q C00O C00Z 120.30(13) . . ?
C00Q C00O C015 118.46(14) . . ?
C015 C00O C00Z 121.23(14) . . ?
C00U C00P C00T 121.03(14) . . ?
C00N C00Q C00O 121.36(14) . . ?
F002 C00R C00F 119.72(13) . . ?
F002 C00R C00H 118.99(13) . . ?
C00H C00R C00F 121.27(13) . . ?
F003 C00S C00F 119.12(13) . . ?
F003 C00S C00X 118.86(13) . . ?
C00X C00S C00F 122.02(13) . . ?
C00P C00T C00V 120.26(13) . . ?
C00P C00T C011 118.68(14) . . ?
C011 C00T C00V 121.05(14) . . ?
C00P C00U C010 119.52(14) . . ?
C00P C00U C013 120.87(13) . . ?
C010 C00U C013 119.52(14) . . ?
O006 C00V C00T 112.04(12) . . ?
O00B C00W C00M 111.02(13) . . ?
O00C C00W O00B 122.89(14) . . ?
O00C C00W C00M 126.08(14) . . ?
F004 C00X C00E 119.61(13) . . ?
F004 C00X C00S 119.23(13) . . ?
C00S C00X C00E 121.15(13) . . ?
O008 C00Y C00N 107.50(11) . . ?
O005 C00Z C00O 110.81(12) . . ?
C014 C010 C00U 119.69(15) . . ?
C014 C011 C00T 120.30(14) . . ?
C016 C012 C00N 119.86(15) . . ?
O007 C013 C00U 107.99(12) . . ?
C011 C014 C010 120.62(14) . . ?
C016 C015 C00O 120.59(14) . . ?
C015 C016 C012 120.32(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.473
_oxdiff_exptl_absorpt_empirical_full_min 0.592
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gsy1417-tolhex_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2261285'
loop_
_audit_author_name
_audit_author_address
'Mei-Xiang Wang'
;Tsinghua University
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_audit_creation_date             2022-11-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H44 F8 N8 O8 S4, 2(C7 H8)'
_chemical_formula_sum            'C78 H60 F8 N8 O8 S4'
_chemical_formula_weight         1517.58
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S F'
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           116
_space_group_name_H-M_alt        'P -4 c 2'
_space_group_name_Hall           'P -4 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z+1/2'
'-x, y, z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'

_cell_length_a                   12.7227(4)
_cell_length_b                   12.7227(4)
_cell_length_c                   23.8456(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3859.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3740
_cell_measurement_temperature    225(40)
_cell_measurement_theta_max      76.1830
_cell_measurement_theta_min      3.4840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11709
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.312
_diffrn_reflns_theta_min         3.474
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      225(40)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00  77.00   0.50   14.54    --  106.93-130.00 -12.00   52
  2  ω     80.00 106.00   0.50   14.54    --  106.93-130.00 -12.00   52
  3  ω     79.00 170.00   0.50   14.54    --  106.93   3.00 -25.00  182
  4  ω   -115.00 -77.00   0.50    3.64    --  -48.26-130.00 -12.00   76
  5  ω    -25.00  28.00   0.50    3.64    --   48.26 -19.00 -30.00  106
  6  ω     61.00  87.00   0.50    3.64    --   48.26-130.00 -12.00   52
  7  ω    -23.00  21.00   0.50    3.64    --   48.26 -38.00  30.00   88
  8  ω     42.00  71.00   0.50   14.54    --  106.93 -99.00  60.00   58
  9  ω     75.00 104.00   0.50   14.54    --  106.93 -99.00  60.00   58
 10  ω     44.00 111.00   0.50   14.54    --  106.93-125.00 150.00  134
 11  ω     35.00  64.00   0.50   14.54    --  106.93 -57.00  60.00   58
 12  ω     39.00  68.00   0.50   14.54    --  106.93 -57.00  30.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1087389000
_diffrn_orient_matrix_UB_12      -0.0526246000
_diffrn_orient_matrix_UB_13      0.0042939000
_diffrn_orient_matrix_UB_21      0.0523912000
_diffrn_orient_matrix_UB_22      0.1090833000
_diffrn_orient_matrix_UB_23      0.0025646000
_diffrn_orient_matrix_UB_31      -0.0092438000
_diffrn_orient_matrix_UB_32      -0.0008026000
_diffrn_orient_matrix_UB_33      0.0644142000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    0.885
_reflns_Friedel_fraction_max     0.831
_reflns_number_gt                2598
_reflns_number_total             3719
_reflns_odcompleteness_completeness 99.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_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)'
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.141
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 878 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.050(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3719
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.023
_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)+(0.0608P)²+0.0877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1151
_refine_special_details          ?
_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. Restrained distances
 C15-C13
 1.38 with sigma of 0.01
 C8-C18
 1.38 with sigma of 0.01
 C13-C8
 1.38 with sigma of 0.01
3. Others
 Fixed Sof: H16A(0.5) H16B(0.5) H16C(0.5)
 Fixed X: H16A(0.42864) H16B(0.54318) H16C(0.528171)
 Fixed Y: H16A(-0.00867) H16B(-0.057471) H16C(0.06613)
 Fixed Z: H16A(0.439179) H16B(0.439179) H16C(0.439179)
4.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C12(H12A,H12B), C7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C2(H2), C5(H5), C3(H3), C4(H4), C13(H13), C8(H8), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
S13 S 0.79464(11) 0.55241(8) 0.66343(4) 0.0814(4) Uani 1 1 d . . . . .
O8 O 0.7372(2) 0.3117(2) 0.63602(9) 0.0692(8) Uani 1 1 d . . . . .
F23 F 0.7783(3) -0.0264(3) 0.68722(10) 0.1153(11) Uani 1 1 d . . . . .
F22 F 0.7717(3) -0.0452(3) 0.79709(10) 0.1202(13) Uani 1 1 d . . . . .
O18 O 0.9073(3) 0.1029(2) 0.63348(9) 0.0868(9) Uani 1 1 d . . . . .
N15 N 0.7599(3) 0.6168(3) 0.76899(12) 0.0707(9) Uani 1 1 d . . . . .
C11 C 0.7163(3) 0.3053(3) 0.69248(13) 0.0587(9) Uani 1 1 d . . . . .
N16 N 0.6713(3) 0.7040(3) 0.69442(12) 0.0751(10) Uani 1 1 d . . . . .
C9 C 0.7750(3) 0.3692(3) 0.72745(13) 0.0566(8) Uani 1 1 d . . . . .
C10 C 0.7636(3) 0.3590(3) 0.78526(12) 0.0569(9) Uani 1 1 d . . . . .
H10 H 0.802227 0.402644 0.809469 0.068 Uiso 1 1 calc R U . . .
C14 C 0.7359(4) 0.6300(4) 0.71491(14) 0.0670(11) Uani 1 1 d . . . . .
C19 C 0.9088(4) 0.1040(3) 0.69045(13) 0.0665(10) Uani 1 1 d . . . . .
C1 C 0.7676(3) 0.2223(3) 0.54869(13) 0.0659(10) Uani 1 1 d . . . . .
C21 C 0.8377(4) 0.0282(4) 0.77506(16) 0.0761(12) Uani 1 1 d . . . . .
C20 C 0.8418(4) 0.0355(4) 0.71744(15) 0.0765(13) Uani 1 1 d . . . . .
C6 C 0.8758(3) 0.2047(3) 0.55040(12) 0.0658(10) Uani 1 1 d . . . . .
C17 C 0.9352(4) 0.1982(4) 0.60445(14) 0.0713(11) Uani 1 1 d . . . . .
H17A H 1.010925 0.198899 0.596900 0.086 Uiso 1 1 calc R U . . .
H17B H 0.918400 0.259209 0.627913 0.086 Uiso 1 1 calc R U . . .
C12 C 0.8520(3) 0.4473(3) 0.70484(15) 0.0680(10) Uani 1 1 d . . . . .
H12A H 0.903299 0.409856 0.681579 0.082 Uiso 1 1 calc R U . . .
H12B H 0.890198 0.478535 0.736384 0.082 Uiso 1 1 calc R U . . .
C7 C 0.7020(4) 0.2267(4) 0.60126(15) 0.0740(12) Uani 1 1 d . . . . .
H7A H 0.627939 0.237052 0.591389 0.089 Uiso 1 1 calc R U . . .
H7B H 0.708190 0.160233 0.621735 0.089 Uiso 1 1 calc R U . . .
C2 C 0.7185(4) 0.2303(4) 0.49663(16) 0.0829(13) Uani 1 1 d . . . . .
H2 H 0.645846 0.243335 0.494844 0.099 Uiso 1 1 calc R U . . .
C5 C 0.9297(4) 0.1954(4) 0.50002(15) 0.0794(12) Uani 1 1 d . . . . .
H5 H 1.002720 0.184249 0.500801 0.095 Uiso 1 1 calc R U . . .
C3 C 0.7752(5) 0.2194(4) 0.44766(15) 0.0896(14) Uani 1 1 d . . . . .
H3 H 0.740797 0.224136 0.412877 0.107 Uiso 1 1 calc R U . . .
C4 C 0.8799(5) 0.2018(4) 0.44930(14) 0.0875(15) Uani 1 1 d . . . . .
H4 H 0.918217 0.194066 0.415850 0.105 Uiso 1 1 calc R U . . .
C15 C 0.500000 0.000000 0.5161(3) 0.100(2) Uani 1 2 d DS T P . .
C13 C 0.4603(5) 0.0827(5) 0.5451(2) 0.1108(18) Uani 1 1 d D . . . .
H13 H 0.434707 0.141432 0.525527 0.133 Uiso 1 1 calc R U . . .
C8 C 0.4570(6) 0.0820(6) 0.6033(2) 0.131(3) Uani 1 1 d D . . . .
H8 H 0.425115 0.137886 0.622685 0.158 Uiso 1 1 calc R U . . .
C16 C 0.500000 0.000000 0.4526(3) 0.142(4) Uani 1 2 d S T P . .
H16A H 0.428640 -0.008670 0.439179 0.213 Uiso 0.5 1 d . U P A -1
H16B H 0.543180 -0.057471 0.439179 0.213 Uiso 0.5 1 d . U P B -1
H16C H 0.528171 0.066130 0.439179 0.213 Uiso 0.5 1 d . U P C -1
C18 C 0.500000 0.000000 0.6326(4) 0.126(4) Uani 1 2 d DS T P . .
H18 H 0.500002 0.000001 0.672045 0.151 Uiso 1 2 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S13 C14 1.744(4) . ?
S13 C12 1.816(4) . ?
O8 C11 1.375(4) . ?
O8 C7 1.434(5) . ?
F23 C20 1.339(5) . ?
F22 C21 1.362(6) . ?
O18 C19 1.359(4) . ?
O18 C17 1.441(5) . ?
N15 N16 1.322(5) 7_556 ?
N15 C14 1.336(4) . ?
C11 C9 1.384(5) . ?
C11 C10 1.403(6) 8_666 ?
N16 C14 1.342(6) . ?
C9 C10 1.392(4) . ?
C9 C12 1.495(5) . ?
C10 H10 0.9400 . ?
C19 C21 1.366(6) 8_666 ?
C19 C20 1.379(7) . ?
C1 C6 1.395(6) . ?
C1 C7 1.507(5) . ?
C1 C2 1.394(5) . ?
C21 C20 1.378(5) . ?
C6 C17 1.497(5) . ?
C6 C5 1.388(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C2 H2 0.9400 . ?
C2 C3 1.380(6) . ?
C5 H5 0.9400 . ?
C5 C4 1.368(6) . ?
C3 H3 0.9400 . ?
C3 C4 1.351(7) . ?
C4 H4 0.9400 . ?
C15 C13 1.357(6) 2_655 ?
C15 C13 1.357(6) . ?
C15 C16 1.514(10) . ?
C13 H13 0.9400 . ?
C13 C8 1.389(7) . ?
C8 H8 0.9400 . ?
C8 C18 1.369(7) . ?
C16 H16A 0.969(3) . ?
C16 H16B 0.969(3) . ?
C16 H16C 0.969(3) . ?
C18 H18 0.9400 . ?

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
C14 S13 C12 101.92(18) . . ?
C11 O8 C7 117.4(3) . . ?
C19 O18 C17 117.9(3) . . ?
N16 N15 C14 116.6(4) 7_556 . ?
O8 C11 C9 116.8(3) . . ?
O8 C11 C10 122.7(3) . 8_666 ?
C9 C11 C10 120.5(3) . 8_666 ?
N15 N16 C14 117.3(3) 7_556 . ?
C11 C9 C10 119.0(4) . . ?
C11 C9 C12 121.8(3) . . ?
C10 C9 C12 119.2(3) . . ?
C11 C10 H10 119.9 8_666 . ?
C9 C10 C11 120.3(4) . 8_666 ?
C9 C10 H10 119.9 . . ?
N15 C14 S13 120.7(4) . . ?
N15 C14 N16 125.4(4) . . ?
N16 C14 S13 113.8(2) . . ?
O18 C19 C21 128.0(5) . 8_666 ?
O18 C19 C20 116.8(4) . . ?
C21 C19 C20 115.1(3) 8_666 . ?
C6 C1 C7 121.9(3) . . ?
C2 C1 C6 118.7(3) . . ?
C2 C1 C7 119.3(4) . . ?
F22 C21 C19 120.3(3) . 8_666 ?
F22 C21 C20 117.0(4) . . ?
C19 C21 C20 122.7(5) 8_666 . ?
F23 C20 C19 119.6(3) . . ?
F23 C20 C21 118.3(5) . . ?
C21 C20 C19 122.1(4) . . ?
C1 C6 C17 122.2(3) . . ?
C5 C6 C1 118.4(3) . . ?
C5 C6 C17 119.4(4) . . ?
O18 C17 C6 109.6(3) . . ?
O18 C17 H17A 109.8 . . ?
O18 C17 H17B 109.8 . . ?
C6 C17 H17A 109.8 . . ?
C6 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
S13 C12 H12A 108.5 . . ?
S13 C12 H12B 108.5 . . ?
C9 C12 S13 115.0(3) . . ?
C9 C12 H12A 108.5 . . ?
C9 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
O8 C7 C1 109.6(3) . . ?
O8 C7 H7A 109.7 . . ?
O8 C7 H7B 109.7 . . ?
C1 C7 H7A 109.7 . . ?
C1 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(5) . . ?
C3 C2 H2 119.6 . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 122.1(5) . . ?
C4 C5 H5 119.0 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.3 . . ?
C13 C15 C13 118.6(8) 2_655 . ?
C13 C15 C16 120.7(4) 2_655 . ?
C13 C15 C16 120.7(4) . . ?
C15 C13 H13 119.4 . . ?
C15 C13 C8 121.1(7) . . ?
C8 C13 H13 119.4 . . ?
C13 C8 H8 119.9 . . ?
C18 C8 C13 120.2(7) . . ?
C18 C8 H8 119.9 . . ?
C15 C16 H16A 109.3(5) . . ?
C15 C16 H16B 109.3(5) . . ?
C15 C16 H16C 109.3(5) . . ?
H16A C16 H16B 109.7(5) . . ?
H16A C16 H16C 109.7(5) . . ?
H16B C16 H16C 109.7(5) . . ?
C8 C18 C8 118.7(9) . 2_655 ?
C8 C18 H18 120.7 2_655 . ?
C8 C18 H18 120.7 . . ?

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
O8 C11 C9 C10 -174.3(4) . . . . ?
O8 C11 C9 C12 4.4(6) . . . . ?
F22 C21 C20 F23 2.6(7) . . . . ?
F22 C21 C20 C19 -177.4(4) . . . . ?
O18 C19 C20 F23 -1.2(7) . . . . ?
O18 C19 C20 C21 178.8(4) . . . . ?
N15 N16 C14 S13 174.2(3) 7_556 . . . ?
N15 N16 C14 N15 -9.0(6) 7_556 . . . ?
C11 O8 C7 C1 -156.2(4) . . . . ?
C11 C9 C10 C11 1.0(5) . . . 8_666 ?
C11 C9 C12 S13 64.3(4) . . . . ?
N16 N15 C14 S13 -173.3(3) 7_556 . . . ?
N16 N15 C14 N16 10.2(6) 7_556 . . . ?
C10 C11 C9 C10 4.4(5) 8_666 . . . ?
C10 C11 C9 C12 -176.9(4) 8_666 . . . ?
C10 C9 C12 S13 -117.0(4) . . . . ?
C14 S13 C12 C9 73.9(3) . . . . ?
C19 O18 C17 C6 -148.6(4) . . . . ?
C19 C21 C20 F23 -177.0(4) 8_666 . . . ?
C19 C21 C20 C19 3.0(7) 8_666 . . . ?
C1 C6 C17 O18 70.0(5) . . . . ?
C1 C6 C5 C4 -0.7(7) . . . . ?
C1 C2 C3 C4 -0.7(8) . . . . ?
C21 C19 C20 F23 -178.8(5) 8_666 . . . ?
C21 C19 C20 C21 1.2(6) 8_666 . . . ?
C6 C1 C7 O8 61.6(6) . . . . ?
C6 C1 C2 C3 1.0(7) . . . . ?
C6 C5 C4 C3 1.0(8) . . . . ?
C17 O18 C19 C21 -30.5(6) . . . 8_666 ?
C17 O18 C19 C20 152.2(4) . . . . ?
C17 C6 C5 C4 -179.2(5) . . . . ?
C12 S13 C14 N15 14.4(4) . . . . ?
C12 S13 C14 N16 -168.6(3) . . . . ?
C12 C9 C10 C11 -177.7(4) . . . 8_666 ?
C7 O8 C11 C9 161.7(4) . . . . ?
C7 O8 C11 C10 -17.0(6) . . . 8_666 ?
C7 C1 C6 C17 -5.4(7) . . . . ?
C7 C1 C6 C5 176.1(4) . . . . ?
C7 C1 C2 C3 -175.5(5) . . . . ?
C2 C1 C6 C17 178.2(4) . . . . ?
C2 C1 C6 C5 -0.3(6) . . . . ?
C2 C1 C7 O8 -122.0(5) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C5 C6 C17 O18 -111.5(4) . . . . ?
C15 C13 C8 C18 4.1(9) . . . . ?
C13 C15 C13 C8 -2.0(4) 2_655 . . . ?
C13 C8 C18 C8 -2.0(4) . . . 2_655 ?
C16 C15 C13 C8 178.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.465
_oxdiff_exptl_absorpt_empirical_full_min 0.284
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gsy1392a1_auto
_database_code_depnum_ccdc_archive 'CCDC 2261286'
loop_
_audit_author_name
_audit_author_address
'Mei-Xiang Wang'
;Tsinghua University
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_audit_creation_date             2022-10-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H44 F8 N8 O10 S2, 2(C4 H8 O)'
_chemical_formula_sum            'C72 H60 F8 N8 O12 S2'
_chemical_formula_weight         1445.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8879(2)
_cell_length_b                   13.4255(5)
_cell_length_c                   14.8388(4)
_cell_angle_alpha                101.412(3)
_cell_angle_beta                 103.513(2)
_cell_angle_gamma                101.034(3)
_cell_volume                     1634.29(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13011
_cell_measurement_temperature    172.98(17)
_cell_measurement_theta_max      75.7500
_cell_measurement_theta_min      3.1380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29356
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.324
_diffrn_reflns_theta_min         3.167
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.98(17)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  23.00   0.50    0.61    --  -48.14  42.00 119.00  136
  2  ω   -119.00 -38.00   0.50    0.61    --  -48.14 -42.00 -32.00  162
  3  ω     38.00 120.00   0.50    0.61    --   48.14  42.00 119.00  164
  4  ω    -23.00  49.00   0.50    0.61    --   48.14 -42.00 -32.00  144
  5  ω   -175.00 -93.00   0.50    2.44    -- -104.00 -42.00 -32.00  164
  6  ω     97.00 178.00   0.50    2.44    --  106.93  42.00 119.00  162
  7  ω   -120.00 -73.00   0.50    0.61    --  -48.14-125.00 -90.00   94
  8  ω   -120.00 -73.00   0.50    0.61    --  -48.14-125.00 -60.00   94
  9  ω    -23.00  62.00   0.50    0.61    --   48.14 -57.00-150.00  170
 10  ω    -23.00  62.00   0.50    0.61    --   48.14 -57.00  90.00  170
 11  ω     19.00  95.00   0.50    0.61    --   48.14-125.00-150.00  152
 12  ω   -175.00 -93.00   0.50    2.44    -- -104.00 -38.00 120.00  164
 13  ω    -64.00 -32.00   0.50    2.44    -- -104.00  57.00  90.00   64
 14  ω   -175.00 -93.00   0.50    2.44    -- -104.00 -19.00  60.00  164
 15  ω   -103.00 -32.00   0.50    2.44    -- -104.00  77.00  30.00  142
 16  ω   -175.00 -86.50   0.50    2.44    -- -104.00 -99.00 -60.00  177
 17  ω   -111.00 -32.00   0.50    2.44    -- -104.00 125.00-180.00  158
 18  ω    -64.00 -32.00   0.50    2.44    -- -104.00  57.00 -30.00   64
 19  ω    -64.00 -32.00   0.50    2.44    -- -104.00  57.00  60.00   64
 20  ω   -107.00 -32.00   0.50    2.44    -- -104.00 110.00  -7.95  150
 21  ω     35.00 111.00   0.50    2.44    --  106.93-125.00  60.00  152
 22  ω     35.00 106.00   0.50    2.44    --  106.93 -99.00  90.00  142
 23  ω     35.00 106.00   0.50    2.44    --  106.93 -99.00 -60.00  142
 24  ω     96.00 178.00   0.50    2.44    --  106.93  19.00-150.00  164
 25  ω     35.00 106.00   0.50    2.44    --  106.93 -99.00 120.00  142
 26  ω     35.00  68.00   0.50    2.44    --  106.93 -57.00  90.00   66
 27  ω     35.00  68.00   0.50    2.44    --  106.93 -57.00-150.00   66
 28  ω     85.00 178.00   0.50    2.44    --  106.93  77.00 -30.00  186
 29  ω     35.00 111.00   0.50    2.44    --  106.93-125.00 -60.00  152
 30  ω     35.00 106.00   0.50    2.44    --  106.93 -99.00 -30.00  142
 31  ω     35.00 106.00   0.50    2.44    --  106.93 -99.00-180.00  142
 32  ω     35.00 111.00   0.50    2.44    --  106.93-125.00 150.00  152
 33  ω     35.00 108.00   0.50    2.44    --  106.93-109.00 -79.23  146
 34  ω     35.00 106.00   0.50    2.44    --  106.93 -99.00-150.00  142
 35  ω     80.00 178.00   0.50    2.44    --  106.93 125.00 -60.00  196
 36  ω     35.00  68.00   0.50    2.44    --  106.93 -57.00 120.00   66
 37  ω     27.00 120.00   0.50    0.61    --   48.14  77.00 -60.00  186
 38  ω     34.00 120.00   0.50    0.61    --   48.14  57.00  30.00  172
 39  ω     27.00  86.00   0.50    0.61    --   48.14  77.00-120.00  118
 40  ω     27.00 120.00   0.50    0.61    --   48.14  77.00-180.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0425754000
_diffrn_orient_matrix_UB_12      0.1016894000
_diffrn_orient_matrix_UB_13      0.0425012000
_diffrn_orient_matrix_UB_21      0.1790701000
_diffrn_orient_matrix_UB_22      0.0556723000
_diffrn_orient_matrix_UB_23      0.0407350000
_diffrn_orient_matrix_UB_31      -0.0026857000
_diffrn_orient_matrix_UB_32      0.0342343000
_diffrn_orient_matrix_UB_33      -0.0933965000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5586
_reflns_number_total             6698
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_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)'
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6698
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.1171
_refine_ls_restrained_S_all      1.118
_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)+(0.0742P)²+8.7297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2816
_refine_ls_wR_factor_ref         0.2904
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C013-N00B
 1.335 with sigma of 0.005
 N00V-N00W
 1.325 with sigma of 0.005
 C015-N00E
 1.335 with sigma of 0.005
 C013-N00W
 1.335 with sigma of 0.005
 C015-N00V
 1.335 with sigma of 0.005
 N00B-N00E
 1.325 with sigma of 0.005
3. Rigid bond restraints
 N00V, N00W, C013, N00E, C015, N00B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N00V \\sim N00W \\sim C013 \\sim N00B \\sim N00E \\sim C015: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(N00V) \\sim Ueq, Uanis(N00W) \\sim Ueq, Uanis(C013) \\sim Ueq,
Uanis(N00B) \\sim Ueq, Uanis(N00E) \\sim Ueq, Uanis(C015) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: S001(0.5) S002(0.5) H01E(0.5) H01F(0.5) H01C(0.5) H01D(0.5)
 O1(0.5) O2(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C00S(H00C,H00D), C00U(H00E,H00F), C00Z(H00G,H00H), C011(H01A,H01B), C012(H01E,
 H01F), C012(H01C,H01D), C01A(H01I,H01J), C01D(H01K,H01L), C01E(H01M,H01N),
 C01F(H01O,H01P)
6.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00K(H00K), C014(H014), C016(H016), C018(H018), C00X(H00X),
 C01C(H01G), C01B(H01H), C019(H019), C010(H010)
6.c Fitted hexagon refined as free rotating group:
 C014(C016,C018,C00X,C00L,C00Q), C01C(C01B,C019,C010,C00Y,C017)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.3518(10) 0.5371(8) 0.2858(7) 0.0410(12) Uani 0.5 1 d . . P A -1
S002 S -0.0117(9) 0.2362(7) -0.0465(6) 0.0412(11) Uani 0.5 1 d . . P B 1
F003 F 0.5696(4) 0.9014(3) 0.4666(2) 0.0503(9) Uani 1 1 d . . . . .
F004 F 1.1114(4) 0.9308(3) 0.3545(3) 0.0513(9) Uani 1 1 d . . . . .
F005 F 0.8980(4) 1.0268(3) 0.2847(3) 0.0554(9) Uani 1 1 d . . . . .
F006 F 0.7755(4) 0.7935(3) 0.5287(3) 0.0549(9) Uani 1 1 d . . . . .
O007 O 0.4849(4) 0.7923(3) 0.1538(3) 0.0435(9) Uani 1 1 d . . . . .
O008 O 0.6213(4) 1.0185(3) 0.3312(3) 0.0453(10) Uani 1 1 d . . . . .
O009 O 0.9682(5) 0.6076(3) 0.2846(3) 0.0487(10) Uani 1 1 d . . . . .
O00A O 1.0448(5) 0.7981(4) 0.4827(3) 0.0492(10) Uani 1 1 d . . . . .
N00B N 0.2436(6) 0.4997(4) 0.1044(3) 0.0486(12) Uani 1 1 d D U . . .
C00C C 0.7238(6) 0.9646(4) 0.3701(4) 0.0399(12) Uani 1 1 d . . . . .
C00D C 0.9743(6) 0.9180(4) 0.3813(4) 0.0388(12) Uani 1 1 d . . . . .
N00E N 0.1579(6) 0.4275(3) 0.0242(4) 0.0520(12) Uani 1 1 d D U . . .
C00F C 0.5778(6) 0.6747(4) 0.2369(4) 0.0363(11) Uani 1 1 d . . . . .
O00G O 0.4671(6) 0.3190(5) 0.0830(4) 0.0773(16) Uani 1 1 d . . . . .
C00H C 0.8083(7) 0.8514(5) 0.4687(4) 0.0411(12) Uani 1 1 d . . . . .
C00I C 0.6958(7) 0.6264(4) 0.2715(4) 0.0404(12) Uani 1 1 d . . . . .
H00I H 0.678776 0.580796 0.311594 0.048 Uiso 1 1 calc R U . . .
C00J C 0.6016(6) 0.7410(4) 0.1785(4) 0.0389(12) Uani 1 1 d . . . . .
C00K C 0.7403(7) 0.7531(5) 0.1479(4) 0.0404(12) Uani 1 1 d . . . . .
H00K H 0.753395 0.794662 0.104025 0.048 Uiso 1 1 calc R U . . .
C00M C 0.8669(6) 0.9692(5) 0.3455(4) 0.0399(12) Uani 1 1 d . . . . .
C00N C 0.8585(6) 0.7044(4) 0.1815(4) 0.0382(12) Uani 1 1 d . . . . .
C00O C 0.8404(7) 0.6448(4) 0.2472(4) 0.0402(12) Uani 1 1 d . . . . .
C00P C 0.7013(6) 0.9060(5) 0.4345(4) 0.0395(12) Uani 1 1 d . . . . .
C00R C 1.0110(7) 0.7152(6) 0.1498(4) 0.0454(14) Uani 1 1 d . . . . .
C00S C 0.9649(8) 0.5689(6) 0.3680(5) 0.0546(16) Uani 1 1 d . . . . .
H00C H 0.913985 0.492676 0.347892 0.066 Uiso 1 1 calc R U . . .
H00D H 0.899976 0.604217 0.403335 0.066 Uiso 1 1 calc R U . . .
C00T C 0.9499(6) 0.8552(5) 0.4434(4) 0.0394(12) Uani 1 1 d . . . . .
C00U C 0.4501(6) 0.9664(5) 0.3012(4) 0.0424(13) Uani 1 1 d . . . . .
H00E H 0.399840 0.993597 0.350673 0.051 Uiso 1 1 calc R U . . .
H00F H 0.435234 0.889952 0.293791 0.051 Uiso 1 1 calc R U . . .
N00V N 0.1159(7) 0.3029(5) 0.1161(5) 0.0762(17) Uani 1 1 d D U . . .
N00W N 0.2035(8) 0.3738(5) 0.1959(5) 0.0775(18) Uani 1 1 d D U . . .
C00Z C 0.5251(7) 0.8820(5) 0.1159(4) 0.0428(13) Uani 1 1 d . . . . .
H00G H 0.525512 0.858366 0.048418 0.051 Uiso 1 1 calc R U . . .
H00H H 0.632822 0.925986 0.153499 0.051 Uiso 1 1 calc R U . . .
C011 C 1.1823(7) 0.7835(5) 0.4501(5) 0.0467(14) Uani 1 1 d . . . . .
H01A H 1.272536 0.846417 0.480355 0.056 Uiso 1 1 calc R U . . .
H01B H 1.156137 0.772899 0.379724 0.056 Uiso 1 1 calc R U . . .
C012 C 0.4242(7) 0.6588(5) 0.2669(5) 0.0462(14) Uani 1 1 d . . . . .
H01E H 0.440165 0.710412 0.328138 0.055 Uiso 0.5 1 calc R U P A 1
H01F H 0.337845 0.670859 0.217731 0.055 Uiso 0.5 1 calc R U P A 1
H01C H 0.339944 0.671585 0.216924 0.055 Uiso 0.5 1 calc R U P A -1
H01D H 0.441607 0.713034 0.326719 0.055 Uiso 0.5 1 calc R U P A -1
C013 C 0.2650(8) 0.4683(5) 0.1851(4) 0.0542(15) Uani 1 1 d D U . . .
C014 C 0.3226(5) 0.9647(4) 0.0375(2) 0.0567(17) Uani 1 1 d G . . . .
H014 H 0.342570 0.935866 -0.021132 0.068 Uiso 1 1 calc R U . . .
C016 C 0.2143(5) 1.0268(4) 0.0387(3) 0.070(2) Uani 1 1 d G . . . .
H016 H 0.160240 1.040452 -0.019124 0.084 Uiso 1 1 calc R U . . .
C018 C 0.1851(4) 1.0690(3) 0.1244(4) 0.066(2) Uani 1 1 d G . . . .
H018 H 0.111079 1.111498 0.125199 0.080 Uiso 1 1 calc R U . . .
C00X C 0.2642(5) 1.0491(3) 0.2089(3) 0.0557(17) Uani 1 1 d G . . . .
H00X H 0.244246 1.077957 0.267515 0.067 Uiso 1 1 calc R U . . .
C00L C 0.3725(4) 0.9870(3) 0.2077(2) 0.0414(13) Uani 1 1 d G . . . .
C00Q C 0.4017(4) 0.9448(3) 0.1220(3) 0.0420(13) Uani 1 1 d G . . . .
C015 C 0.1001(7) 0.3322(4) 0.0339(5) 0.0588(16) Uani 1 1 d D U . . .
C01A C 0.5790(9) 0.3969(6) 0.0644(6) 0.067(2) Uani 1 1 d . . . . .
H01I H 0.585146 0.467192 0.103676 0.081 Uiso 1 1 calc R U . . .
H01J H 0.547419 0.397222 -0.004082 0.081 Uiso 1 1 calc R U . . .
C01C C 1.1818(5) 0.5025(3) 0.4569(3) 0.066(2) Uani 1 1 d G . . . .
H01G H 1.116181 0.433584 0.427098 0.079 Uiso 1 1 calc R U . . .
C01B C 1.3276(6) 0.5174(4) 0.5241(3) 0.074(3) Uani 1 1 d G . . . .
H01H H 1.361734 0.458614 0.540156 0.089 Uiso 1 1 calc R U . . .
C019 C 1.4236(4) 0.6182(4) 0.5678(3) 0.072(2) Uani 1 1 d G . . . .
H019 H 1.523308 0.628326 0.613678 0.087 Uiso 1 1 calc R U . . .
C010 C 1.3737(4) 0.7041(3) 0.5443(3) 0.0550(17) Uani 1 1 d G . . . .
H010 H 1.439330 0.773008 0.574143 0.066 Uiso 1 1 calc R U . . .
C00Y C 1.2279(4) 0.6892(3) 0.4771(3) 0.0452(14) Uani 1 1 d G . . . .
C017 C 1.1319(4) 0.5884(3) 0.4335(3) 0.0509(15) Uani 1 1 d G . . . .
C01D C 0.7371(10) 0.3700(7) 0.0901(8) 0.083(3) Uani 1 1 d . . . . .
H01K H 0.756432 0.328385 0.032834 0.100 Uiso 1 1 calc R U . . .
H01L H 0.825257 0.434359 0.118141 0.100 Uiso 1 1 calc R U . . .
C01E C 0.5529(12) 0.2896(10) 0.1622(7) 0.100(3) Uani 1 1 d . . . . .
H01M H 0.508223 0.214688 0.157607 0.120 Uiso 1 1 calc R U . . .
H01N H 0.544689 0.332148 0.222636 0.120 Uiso 1 1 calc R U . . .
C01F C 0.7250(13) 0.3074(9) 0.1615(9) 0.114(4) Uani 1 1 d . . . . .
H01O H 0.797126 0.346515 0.225575 0.137 Uiso 1 1 calc R U . . .
H01P H 0.752568 0.239857 0.142022 0.137 Uiso 1 1 calc R U . . .
O1 O 0.012(3) 0.248(2) -0.0637(18) 0.070(8) Uani 0.5 1 d . . P B -1
O2 O 0.376(3) 0.551(2) 0.2786(19) 0.065(8) Uani 0.5 1 d . . P A 1
H00A H 1.038(10) 0.646(7) 0.129(6) 0.078 Uiso 1 1 d . U . . .
H00B H 1.096(10) 0.765(6) 0.204(6) 0.078 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C012 1.739(12) . ?
S001 C013 1.525(12) . ?
S002 C00R 1.782(9) 2_665 ?
S002 C015 1.555(11) . ?
F003 C00P 1.359(6) . ?
F004 C00D 1.359(6) . ?
F005 C00M 1.343(7) . ?
F006 C00H 1.339(7) . ?
O007 C00J 1.371(6) . ?
O007 C00Z 1.446(7) . ?
O008 C00C 1.364(7) . ?
O008 C00U 1.468(6) . ?
O009 C00O 1.371(7) . ?
O009 C00S 1.438(7) . ?
O00A C00T 1.354(7) . ?
O00A C011 1.448(6) . ?
N00B N00E 1.331(4) . ?
N00B C013 1.332(4) . ?
C00C C00M 1.397(7) . ?
C00C C00P 1.378(8) . ?
C00D C00M 1.350(8) . ?
C00D C00T 1.392(8) . ?
N00E C015 1.333(4) . ?
C00F C00I 1.387(8) . ?
C00F C00J 1.382(8) . ?
C00F C012 1.522(8) . ?
O00G C01A 1.416(9) . ?
O00G C01E 1.415(10) . ?
C00H C00P 1.373(8) . ?
C00H C00T 1.390(7) . ?
C00I H00I 0.9500 . ?
C00I C00O 1.404(8) . ?
C00J C00K 1.402(8) . ?
C00K H00K 0.9500 . ?
C00K C00N 1.388(8) . ?
C00N C00O 1.397(8) . ?
C00N C00R 1.526(8) . ?
C00R H00A 1.01(8) . ?
C00R H00B 0.99(8) . ?
C00S H00C 0.9900 . ?
C00S H00D 0.9900 . ?
C00S C017 1.514(7) . ?
C00U H00E 0.9900 . ?
C00U H00F 0.9900 . ?
C00U C00L 1.501(7) . ?
N00V N00W 1.324(5) . ?
N00V C015 1.340(5) . ?
N00W C013 1.338(4) . ?
C00Z H00G 0.9900 . ?
C00Z H00H 0.9900 . ?
C00Z C00Q 1.514(6) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C00Y 1.499(7) . ?
C012 H01E 0.9900 . ?
C012 H01F 0.9900 . ?
C012 H01C 0.9900 . ?
C012 H01D 0.9900 . ?
C012 O2 1.49(3) . ?
C013 O2 1.57(3) . ?
C014 H014 0.9500 . ?
C014 C016 1.3900 . ?
C014 C00Q 1.3900 . ?
C016 H016 0.9500 . ?
C016 C018 1.3900 . ?
C018 H018 0.9500 . ?
C018 C00X 1.3900 . ?
C00X H00X 0.9500 . ?
C00X C00L 1.3900 . ?
C00L C00Q 1.3900 . ?
C015 O1 1.57(3) . ?
C01A H01I 0.9900 . ?
C01A H01J 0.9900 . ?
C01A C01D 1.500(11) . ?
C01C H01G 0.9500 . ?
C01C C01B 1.3900 . ?
C01C C017 1.3900 . ?
C01B H01H 0.9500 . ?
C01B C019 1.3900 . ?
C019 H019 0.9500 . ?
C019 C010 1.3900 . ?
C010 H010 0.9500 . ?
C010 C00Y 1.3900 . ?
C00Y C017 1.3900 . ?
C01D H01K 0.9900 . ?
C01D H01L 0.9900 . ?
C01D C01F 1.487(15) . ?
C01E H01M 0.9900 . ?
C01E H01N 0.9900 . ?
C01E C01F 1.505(14) . ?
C01F H01O 0.9900 . ?
C01F H01P 0.9900 . ?

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
C013 S001 C012 103.6(6) . . ?
C015 S002 C00R 100.7(5) . 2_665 ?
C00J O007 C00Z 117.5(4) . . ?
C00C O008 C00U 117.0(4) . . ?
C00O O009 C00S 116.4(5) . . ?
C00T O00A C011 120.3(5) . . ?
N00E N00B C013 116.4(5) . . ?
O008 C00C C00M 118.8(5) . . ?
O008 C00C C00P 125.8(5) . . ?
C00P C00C C00M 115.4(5) . . ?
F004 C00D C00T 120.2(5) . . ?
C00M C00D F004 116.8(5) . . ?
C00M C00D C00T 123.0(5) . . ?
N00B N00E C015 116.4(5) . . ?
C00I C00F C012 120.1(5) . . ?
C00J C00F C00I 120.3(5) . . ?
C00J C00F C012 119.5(5) . . ?
C01E O00G C01A 105.8(7) . . ?
F006 C00H C00P 119.0(5) . . ?
F006 C00H C00T 119.0(5) . . ?
C00P C00H C00T 122.0(5) . . ?
C00F C00I H00I 120.0 . . ?
C00F C00I C00O 120.1(5) . . ?
C00O C00I H00I 120.0 . . ?
O007 C00J C00F 116.7(5) . . ?
O007 C00J C00K 123.5(5) . . ?
C00F C00J C00K 119.8(5) . . ?
C00J C00K H00K 119.9 . . ?
C00N C00K C00J 120.1(5) . . ?
C00N C00K H00K 119.9 . . ?
F005 C00M C00C 118.5(5) . . ?
F005 C00M C00D 119.4(5) . . ?
C00D C00M C00C 122.1(5) . . ?
C00K C00N C00O 119.9(5) . . ?
C00K C00N C00R 121.8(5) . . ?
C00O C00N C00R 118.3(5) . . ?
O009 C00O C00I 123.9(5) . . ?
O009 C00O C00N 116.8(5) . . ?
C00N C00O C00I 119.4(5) . . ?
F003 C00P C00C 119.7(5) . . ?
F003 C00P C00H 117.8(5) . . ?
C00H C00P C00C 122.4(5) . . ?
S002 C00R H00A 100(5) 2_665 . ?
S002 C00R H00B 107(5) 2_665 . ?
C00N C00R S002 117.3(5) . 2_665 ?
C00N C00R H00A 114(5) . . ?
C00N C00R H00B 106(5) . . ?
H00A C00R H00B 113(6) . . ?
O009 C00S H00C 109.4 . . ?
O009 C00S H00D 109.4 . . ?
O009 C00S C017 111.1(5) . . ?
H00C C00S H00D 108.0 . . ?
C017 C00S H00C 109.4 . . ?
C017 C00S H00D 109.4 . . ?
O00A C00T C00D 129.1(5) . . ?
O00A C00T C00H 115.9(5) . . ?
C00H C00T C00D 115.0(5) . . ?
O008 C00U H00E 109.8 . . ?
O008 C00U H00F 109.8 . . ?
O008 C00U C00L 109.3(4) . . ?
H00E C00U H00F 108.3 . . ?
C00L C00U H00E 109.8 . . ?
C00L C00U H00F 109.8 . . ?
N00W N00V C015 117.3(6) . . ?
N00V N00W C013 115.6(6) . . ?
O007 C00Z H00G 110.0 . . ?
O007 C00Z H00H 110.0 . . ?
O007 C00Z C00Q 108.3(4) . . ?
H00G C00Z H00H 108.4 . . ?
C00Q C00Z H00G 110.0 . . ?
C00Q C00Z H00H 110.0 . . ?
O00A C011 H01A 110.0 . . ?
O00A C011 H01B 110.0 . . ?
O00A C011 C00Y 108.4(5) . . ?
H01A C011 H01B 108.4 . . ?
C00Y C011 H01A 110.0 . . ?
C00Y C011 H01B 110.0 . . ?
S001 C012 H01E 105.4 . . ?
S001 C012 H01F 106.9 . . ?
S001 C012 H01C 108.0 . . ?
S001 C012 H01D 108.0 . . ?
C00F C012 S001 117.2(5) . . ?
C00F C012 H01E 109.5 . . ?
C00F C012 H01F 109.5 . . ?
C00F C012 H01C 108.0 . . ?
C00F C012 H01D 108.0 . . ?
H01E C012 H01F 108.1 . . ?
H01E C012 H01C 108.5 . . ?
H01E C012 H01D 2.6 . . ?
H01F C012 H01C 1.5 . . ?
H01F C012 H01D 106.8 . . ?
H01C C012 H01D 107.2 . . ?
O2 C012 S001 6.4(12) . . ?
O2 C012 C00F 110.9(10) . . ?
O2 C012 H01E 109.5 . . ?
O2 C012 H01F 109.5 . . ?
O2 C012 H01C 110.5 . . ?
O2 C012 H01D 112.1 . . ?
S001 C013 O2 11.3(13) . . ?
N00B C013 S001 126.2(6) . . ?
N00B C013 N00W 127.5(6) . . ?
N00B C013 O2 116.7(11) . . ?
N00W C013 S001 106.0(6) . . ?
N00W C013 O2 115.8(11) . . ?
C016 C014 H014 120.0 . . ?
C016 C014 C00Q 120.0 . . ?
C00Q C014 H014 120.0 . . ?
C014 C016 H016 120.0 . . ?
C018 C016 C014 120.0 . . ?
C018 C016 H016 120.0 . . ?
C016 C018 H018 120.0 . . ?
C016 C018 C00X 120.0 . . ?
C00X C018 H018 120.0 . . ?
C018 C00X H00X 120.0 . . ?
C018 C00X C00L 120.0 . . ?
C00L C00X H00X 120.0 . . ?
C00X C00L C00U 117.0(3) . . ?
C00Q C00L C00U 122.9(3) . . ?
C00Q C00L C00X 120.0 . . ?
C014 C00Q C00Z 116.9(3) . . ?
C00L C00Q C00Z 123.0(3) . . ?
C00L C00Q C014 120.0 . . ?
S002 C015 O1 14.9(9) . . ?
N00E C015 S002 126.9(6) . . ?
N00E C015 N00V 126.6(6) . . ?
N00E C015 O1 114.0(10) . . ?
N00V C015 S002 106.4(5) . . ?
N00V C015 O1 119.4(10) . . ?
O00G C01A H01I 110.4 . . ?
O00G C01A H01J 110.4 . . ?
O00G C01A C01D 106.6(7) . . ?
H01I C01A H01J 108.6 . . ?
C01D C01A H01I 110.4 . . ?
C01D C01A H01J 110.4 . . ?
C01B C01C H01G 120.0 . . ?
C01B C01C C017 120.0 . . ?
C017 C01C H01G 120.0 . . ?
C01C C01B H01H 120.0 . . ?
C01C C01B C019 120.0 . . ?
C019 C01B H01H 120.0 . . ?
C01B C019 H019 120.0 . . ?
C01B C019 C010 120.0 . . ?
C010 C019 H019 120.0 . . ?
C019 C010 H010 120.0 . . ?
C00Y C010 C019 120.0 . . ?
C00Y C010 H010 120.0 . . ?
C010 C00Y C011 118.3(3) . . ?
C010 C00Y C017 120.0 . . ?
C017 C00Y C011 121.6(3) . . ?
C01C C017 C00S 117.8(4) . . ?
C00Y C017 C00S 121.9(4) . . ?
C00Y C017 C01C 120.0 . . ?
C01A C01D H01K 110.8 . . ?
C01A C01D H01L 110.8 . . ?
H01K C01D H01L 108.8 . . ?
C01F C01D C01A 105.0(8) . . ?
C01F C01D H01K 110.8 . . ?
C01F C01D H01L 110.8 . . ?
O00G C01E H01M 110.1 . . ?
O00G C01E H01N 110.1 . . ?
O00G C01E C01F 108.2(8) . . ?
H01M C01E H01N 108.4 . . ?
C01F C01E H01M 110.1 . . ?
C01F C01E H01N 110.1 . . ?
C01D C01F C01E 104.4(8) . . ?
C01D C01F H01O 110.9 . . ?
C01D C01F H01P 110.9 . . ?
C01E C01F H01O 110.9 . . ?
C01E C01F H01P 110.9 . . ?
H01O C01F H01P 108.9 . . ?
C012 O2 C013 114.4(16) . . ?

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
S001 C012 O2 C013 99(12) . . . . ?
S001 C013 O2 C012 -140(7) . . . . ?
F004 C00D C00M F005 1.6(8) . . . . ?
F004 C00D C00M C00C -178.1(5) . . . . ?
F004 C00D C00T O00A -2.1(9) . . . . ?
F004 C00D C00T C00H 177.6(5) . . . . ?
F006 C00H C00P F003 2.6(8) . . . . ?
F006 C00H C00P C00C -177.9(5) . . . . ?
F006 C00H C00T O00A 0.2(8) . . . . ?
F006 C00H C00T C00D -179.5(5) . . . . ?
O007 C00J C00K C00N 175.3(5) . . . . ?
O007 C00Z C00Q C014 -125.0(4) . . . . ?
O007 C00Z C00Q C00L 58.8(5) . . . . ?
O008 C00C C00M F005 0.2(8) . . . . ?
O008 C00C C00M C00D 179.9(5) . . . . ?
O008 C00C C00P F003 -2.2(8) . . . . ?
O008 C00C C00P C00H 178.2(5) . . . . ?
O008 C00U C00L C00X -112.7(4) . . . . ?
O008 C00U C00L C00Q 68.9(5) . . . . ?
O009 C00S C017 C01C -123.5(4) . . . . ?
O009 C00S C017 C00Y 62.9(6) . . . . ?
O00A C011 C00Y C010 -114.0(4) . . . . ?
O00A C011 C00Y C017 69.2(5) . . . . ?
N00B N00E C015 S002 175.8(6) . . . . ?
N00B N00E C015 N00V 2.0(9) . . . . ?
N00B N00E C015 O1 -175.5(10) . . . . ?
N00B C013 O2 C012 9(2) . . . . ?
C00C O008 C00U C00L -139.4(5) . . . . ?
N00E N00B C013 S001 -177.1(6) . . . . ?
N00E N00B C013 N00W -3.9(9) . . . . ?
N00E N00B C013 O2 175.6(11) . . . . ?
C00F C00I C00O O009 174.2(5) . . . . ?
C00F C00I C00O C00N -5.7(8) . . . . ?
C00F C00J C00K C00N -4.5(8) . . . . ?
C00F C012 O2 C013 -89.6(15) . . . . ?
O00G C01A C01D C01F -24.8(9) . . . . ?
O00G C01E C01F C01D 12.0(12) . . . . ?
C00I C00F C00J O007 -174.8(5) . . . . ?
C00I C00F C00J C00K 5.1(8) . . . . ?
C00I C00F C012 S001 -33.9(8) . . . . ?
C00I C00F C012 O2 -35.0(13) . . . . ?
C00J O007 C00Z C00Q -163.1(4) . . . . ?
C00J C00F C00I C00O 0.0(8) . . . . ?
C00J C00F C012 S001 148.9(6) . . . . ?
C00J C00F C012 O2 147.8(12) . . . . ?
C00J C00K C00N C00O -1.1(8) . . . . ?
C00J C00K C00N C00R 179.8(5) . . . . ?
C00K C00N C00O O009 -173.7(5) . . . . ?
C00K C00N C00O C00I 6.2(8) . . . . ?
C00K C00N C00R S002 -15.6(9) . . . 2_665 ?
C00M C00C C00P F003 176.5(5) . . . . ?
C00M C00C C00P C00H -3.0(8) . . . . ?
C00M C00D C00T O00A 178.3(6) . . . . ?
C00M C00D C00T C00H -2.0(8) . . . . ?
C00O O009 C00S C017 -147.5(5) . . . . ?
C00O C00N C00R S002 165.4(5) . . . 2_665 ?
C00P C00C C00M F005 -178.6(5) . . . . ?
C00P C00C C00M C00D 1.0(8) . . . . ?
C00P C00H C00T O00A 179.7(5) . . . . ?
C00P C00H C00T C00D 0.0(8) . . . . ?
C00R S002 C015 N00E 8.3(8) 2_665 . . . ?
C00R S002 C015 N00V -176.9(5) 2_665 . . . ?
C00R S002 C015 O1 -24(5) 2_665 . . . ?
C00R C00N C00O O009 5.3(7) . . . . ?
C00R C00N C00O C00I -174.8(5) . . . . ?
C00S O009 C00O C00I -14.5(8) . . . . ?
C00S O009 C00O C00N 165.4(5) . . . . ?
C00T O00A C011 C00Y -159.6(5) . . . . ?
C00T C00D C00M F005 -178.8(5) . . . . ?
C00T C00D C00M C00C 1.5(9) . . . . ?
C00T C00H C00P F003 -177.0(5) . . . . ?
C00T C00H C00P C00C 2.6(9) . . . . ?
C00U O008 C00C C00M 139.8(5) . . . . ?
C00U O008 C00C C00P -41.5(8) . . . . ?
C00U C00L C00Q C00Z -5.6(5) . . . . ?
C00U C00L C00Q C014 178.3(4) . . . . ?
N00V N00W C013 S001 176.9(6) . . . . ?
N00V N00W C013 N00B 2.6(10) . . . . ?
N00V N00W C013 O2 -176.9(11) . . . . ?
N00W N00V C015 S002 -178.1(6) . . . . ?
N00W N00V C015 N00E -3.3(10) . . . . ?
N00W N00V C015 O1 174.1(11) . . . . ?
N00W C013 O2 C012 -171.9(11) . . . . ?
C00Z O007 C00J C00F 163.4(5) . . . . ?
C00Z O007 C00J C00K -16.4(8) . . . . ?
C011 O00A C00T C00D -9.8(9) . . . . ?
C011 O00A C00T C00H 170.5(5) . . . . ?
C011 C00Y C017 C00S -9.8(5) . . . . ?
C011 C00Y C017 C01C 176.8(4) . . . . ?
C012 S001 C013 N00B -4.1(8) . . . . ?
C012 S001 C013 N00W -178.6(5) . . . . ?
C012 S001 C013 O2 31(6) . . . . ?
C012 C00F C00I C00O -177.2(5) . . . . ?
C012 C00F C00J O007 2.4(7) . . . . ?
C012 C00F C00J C00K -177.7(5) . . . . ?
C013 S001 C012 C00F -80.9(6) . . . . ?
C013 S001 C012 O2 -72(11) . . . . ?
C013 N00B N00E C015 1.4(8) . . . . ?
C014 C016 C018 C00X 0.0 . . . . ?
C016 C014 C00Q C00Z -176.4(4) . . . . ?
C016 C014 C00Q C00L 0.0 . . . . ?
C016 C018 C00X C00L 0.0 . . . . ?
C018 C00X C00L C00U -178.4(4) . . . . ?
C018 C00X C00L C00Q 0.0 . . . . ?
C00X C00L C00Q C00Z 176.2(4) . . . . ?
C00X C00L C00Q C014 0.0 . . . . ?
C00Q C014 C016 C018 0.0 . . . . ?
C015 N00V N00W C013 0.9(9) . . . . ?
C01A O00G C01E C01F -27.9(11) . . . . ?
C01A C01D C01F C01E 7.6(11) . . . . ?
C01C C01B C019 C010 0.0 . . . . ?
C01B C01C C017 C00S -173.6(5) . . . . ?
C01B C01C C017 C00Y 0.0 . . . . ?
C01B C019 C010 C00Y 0.0 . . . . ?
C019 C010 C00Y C011 -176.9(4) . . . . ?
C019 C010 C00Y C017 0.0 . . . . ?
C010 C00Y C017 C00S 173.4(5) . . . . ?
C010 C00Y C017 C01C 0.0 . . . . ?
C017 C01C C01B C019 0.0 . . . . ?
C01E O00G C01A C01D 32.7(9) . . . . ?

_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 4.091
_oxdiff_exptl_absorpt_empirical_full_min 0.537
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gsy1417
_database_code_depnum_ccdc_archive 'CCDC 2261288'
loop_
_audit_author_name
_audit_author_address
'Mei-Xiang Wang'
;Tsinghua University
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_audit_creation_date             2023-02-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, C64 H44 F8 N8 O8 S4, 2(H2.5 O), C4 H8 Cl4'
_chemical_formula_sum            'C68 H57 Cl5 F8 N8 O10 S4'
_chemical_formula_weight         1603.70
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S F'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           116
_space_group_name_H-M_alt        'P -4 c 2'
_space_group_name_Hall           'P -4 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'-x, y, z+1/2'
'y, x, -z+1/2'
'x, -y, z+1/2'
'-y, -x, -z+1/2'

_cell_length_a                   12.4912(3)
_cell_length_b                   12.4912(3)
_cell_length_c                   23.9051(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3729.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7020
_cell_measurement_temperature    174(3)
_cell_measurement_theta_max      75.5670
_cell_measurement_theta_min      3.5460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17203
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.411
_diffrn_reflns_theta_min         3.698
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      174(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  75.00   0.50    1.17    --   48.14 -88.00 -26.00  196
  2  ω     85.00 178.00   0.50    4.69    --  106.93  88.00  90.00  186
  3  ω     85.00 178.00   0.50    4.69    --  106.93  77.00-156.00  186
  4  ω    -70.00  24.00   0.50    1.17    --  -48.14  77.00-120.00  188
  5  ω    -64.00 -32.00   0.50    4.69    -- -104.00  57.00 -90.00   64
  6  ω    -64.00 -32.00   0.50    4.69    -- -104.00  57.00  90.00   64
  7  ω    -64.00 -32.00   0.50    4.69    -- -104.00  57.00-150.00   64
  8  ω    -64.00 -32.00   0.50    4.69    -- -104.00  57.00-180.00   64
  9  ω    -64.00 -32.00   0.50    4.69    -- -104.00  57.00 -60.00   64
 10  ω    -64.00 -32.00   0.50    4.69    -- -104.00  57.00-120.00   64
 11  ω    -64.00 -32.00   0.50    4.69    -- -104.00  57.00  30.00   64
 12  ω     35.00 111.00   0.50    4.69    --  106.93-125.00-180.00  152
 13  ω   -120.00 -79.00   0.50    1.17    --  -48.14 -57.00 -60.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0031935000
_diffrn_orient_matrix_UB_12      -0.0803183000
_diffrn_orient_matrix_UB_13      -0.0489167000
_diffrn_orient_matrix_UB_21      0.0865337000
_diffrn_orient_matrix_UB_22      0.0652382000
_diffrn_orient_matrix_UB_23      -0.0307727000
_diffrn_orient_matrix_UB_31      0.0876391000
_diffrn_orient_matrix_UB_32      -0.0672714000
_diffrn_orient_matrix_UB_33      0.0285675000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.923
_reflns_number_gt                2923
_reflns_number_total             3794
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_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)'
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3794
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0922
_refine_ls_restrained_S_all      1.012
_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)+(0.2000P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2541
_refine_ls_wR_factor_ref         0.2765
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.91(6)
 0.09(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H,H) groups
3. Restrained distances
 C17-C2A
 1.54 with sigma of 0.01
 Cl3-C17_$1 = Cl2-C2A_$1
 1.76 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Cl2 \\sim Cl3 \\sim C2A \\sim C17: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
Uanis(Cl2) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(Cl3)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: H3A(0.5) H3B(0.5) H3C(0.25) C2A(0.5) H2AA(0.5) H2AB(0.5) C17(0.5)
 H17A(0.5) H17B(0.5)
 Fixed X: Cl2(0.5) Cl3(0.5)
 Fixed Y: Cl2(1) Cl3(1)
6.a Riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C13(H13A,H13B), O3(H3A,H3B,H3C)
6.b Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C17(H17A,H17B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C8(H8), C11(H11), C10(H10)
6.d Fitted hexagon refined as free rotating group:
 C9(C8,C7,C12,C11,C10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cl1 Cl 1.000000 1.000000 0.250000 0.160(5) Uani 1 4 d S T P . .
S1 S 0.6960(2) 1.05398(16) 0.33517(9) 0.0672(6) Uani 1 1 d . . . . .
F1 F 0.7231(7) 0.4733(5) 0.3145(2) 0.103(2) Uani 1 1 d . . . . .
F2 F 0.4511(6) 0.7310(8) 0.2949(3) 0.119(3) Uani 1 1 d . . . . .
O1 O 0.7540(5) 0.8165(5) 0.3627(2) 0.0604(14) Uani 1 1 d . . . . .
O2 O 0.5907(6) 0.6061(5) 0.3667(2) 0.0727(16) Uani 1 1 d . . . . .
N1 N 0.8251(6) 1.2068(6) 0.3049(2) 0.0599(16) Uani 1 1 d . . . . .
N2 N 0.7348(5) 1.1191(5) 0.2300(3) 0.0573(14) Uani 1 1 d . . . . .
C1 C 0.7576(6) 1.1313(7) 0.2845(3) 0.0573(17) Uani 1 1 d . . . . .
C2 C 0.6396(6) 0.9471(7) 0.2922(3) 0.0585(18) Uani 1 1 d . . . . .
H2A H 0.585564 0.907825 0.314472 0.070 Uiso 1 1 d R U . . .
H2B H 0.602514 0.979425 0.259752 0.070 Uiso 1 1 d R U . . .
C3 C 0.7203(5) 0.8684(5) 0.2704(3) 0.0478(14) Uani 1 1 d . . . . .
C4 C 0.7336(5) 0.8560(5) 0.2136(3) 0.0454(14) Uani 1 1 d . . . . .
H4 H 0.695031 0.900335 0.188331 0.054 Uiso 1 1 calc R U . . .
C5 C 0.7775(5) 0.8044(6) 0.3071(3) 0.0489(15) Uani 1 1 d . . . . .
C6 C 0.7906(8) 0.7332(8) 0.3999(4) 0.066(2) Uani 1 1 d . . . . .
H6A H 0.866418 0.745132 0.410261 0.079 Uiso 1 1 d R U . . .
H6B H 0.784548 0.662772 0.381221 0.079 Uiso 1 1 d R U . . .
C9 C 0.7078(6) 0.7496(6) 0.55246(17) 0.087(3) Uani 1 1 d G . . . .
H9 H 0.740473 0.762763 0.587700 0.104 Uiso 1 1 calc R U . . .
C8 C 0.7684(4) 0.7553(6) 0.5038(2) 0.083(3) Uani 1 1 d G . . . .
H8 H 0.842446 0.772351 0.505739 0.100 Uiso 1 1 calc R U . . .
C7 C 0.7207(4) 0.7362(5) 0.45222(17) 0.0623(19) Uani 1 1 d G . . . .
C12 C 0.6123(4) 0.7113(5) 0.44935(16) 0.063(2) Uani 1 1 d G . . . .
C11 C 0.5518(4) 0.7056(6) 0.4980(2) 0.075(3) Uani 1 1 d G . . . .
H11 H 0.477738 0.688569 0.496075 0.090 Uiso 1 1 calc R U . . .
C10 C 0.5995(6) 0.7248(6) 0.54959(17) 0.092(4) Uani 1 1 d G . . . .
H10 H 0.558117 0.720871 0.582868 0.111 Uiso 1 1 calc R U . . .
C13 C 0.5541(7) 0.7002(7) 0.3950(3) 0.0620(19) Uani 1 1 d . . . . .
H13A H 0.476392 0.694998 0.402568 0.074 Uiso 1 1 d R U . . .
H13B H 0.566632 0.763838 0.371198 0.074 Uiso 1 1 d R U . . .
C14 C 0.5887(7) 0.6045(6) 0.3091(3) 0.0555(16) Uani 1 1 d . . . . .
C15 C 0.6597(8) 0.5351(6) 0.2830(3) 0.062(2) Uani 1 1 d . . . . .
C16 C 0.5245(7) 0.6646(8) 0.2735(4) 0.065(2) Uani 1 1 d . . . . .
O3 O 1.000000 1.000000 0.5559(6) 0.143(6) Uani 1 2 d S TU P . .
H3A H 1.050320 1.039200 0.535718 0.215 Uiso 0.5 1 d R U P . .
H3B H 0.940340 1.018340 0.531008 0.215 Uiso 0.5 1 d R U P . .
H3C H 1.022480 0.926070 0.548768 0.215 Uiso 0.25 1 d R U P . .
Cl2 Cl 0.500000 1.000000 0.43618(18) 0.122(2) Uani 0.5 1 d DS U P A -1
Cl3 Cl 0.500000 1.000000 0.6147(2) 0.167(4) Uani 0.5 1 d DS U P A -1
C2A C 0.5485(15) 1.0080(19) 0.5048(5) 0.079(5) Uani 0.5 1 d D U P A -1
H2AA H 0.609077 0.957749 0.509664 0.095 Uiso 0.5 1 calc R U P A -1
H2AB H 0.574689 1.081371 0.512371 0.095 Uiso 0.5 1 calc R U P A -1
C17 C 0.4586(16) 0.980(2) 0.5460(5) 0.088(5) Uani 0.5 1 d D U P A -1
H17A H 0.437789 0.903828 0.540905 0.105 Uiso 0.5 1 calc R U P A -1
H17B H 0.395122 1.024705 0.538163 0.105 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S1 C1 1.729(8) . ?
S1 C2 1.825(10) . ?
F1 C15 1.337(11) . ?
F2 C16 1.338(11) . ?
O1 C5 1.370(9) . ?
O1 C6 1.442(10) . ?
O2 C13 1.430(11) . ?
O2 C14 1.379(9) . ?
N1 N2 1.310(9) 8_775 ?
N1 C1 1.356(11) . ?
N2 C1 1.343(10) . ?
C2 H2A 0.9897 . ?
C2 H2B 0.9899 . ?
C2 C3 1.502(10) . ?
C3 C4 1.376(10) . ?
C3 C5 1.386(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.410(10) 6 ?
C6 H6A 0.9901 . ?
C6 H6B 0.9899 . ?
C6 C7 1.526(9) . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C9 C10 1.3900 . ?
C8 H8 0.9500 . ?
C8 C7 1.3900 . ?
C7 C12 1.3900 . ?
C12 C11 1.3900 . ?
C12 C13 1.496(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C13 H13A 0.9902 . ?
C13 H13B 0.9896 . ?
C14 C15 1.389(13) . ?
C14 C16 1.388(13) . ?
C15 C16 1.359(12) 6 ?
O3 H3A 0.9311 . ?
O3 H3B 0.9803 . ?
O3 H3C 0.9800 . ?
Cl2 C2A 1.752(12) . ?
Cl3 C17 1.740(12) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C17 1.535(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

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 S1 C2 100.7(4) . . ?
C5 O1 C6 116.8(6) . . ?
C14 O2 C13 118.6(7) . . ?
N2 N1 C1 119.3(6) 8_775 . ?
N1 N2 C1 116.2(7) 8_775 . ?
N1 C1 S1 114.4(6) . . ?
N2 C1 S1 121.4(7) . . ?
N2 C1 N1 124.1(7) . . ?
S1 C2 H2A 108.9 . . ?
S1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 S1 114.5(6) . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.0 . . ?
C4 C3 C2 119.8(6) . . ?
C4 C3 C5 119.9(7) . . ?
C5 C3 C2 120.2(7) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(6) . 6 ?
C5 C4 H4 120.0 6 . ?
O1 C5 C3 116.2(6) . . ?
O1 C5 C4 123.9(6) . 6 ?
C3 C5 C4 119.9(7) . 6 ?
O1 C6 H6A 110.5 . . ?
O1 C6 H6B 109.8 . . ?
O1 C6 C7 107.8(6) . . ?
H6A C6 H6B 108.6 . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 110.3 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 C6 119.0(5) . . ?
C8 C7 C12 120.0 . . ?
C12 C7 C6 120.8(5) . . ?
C7 C12 C13 122.5(5) . . ?
C11 C12 C7 120.0 . . ?
C11 C12 C13 117.3(5) . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
O2 C13 C12 109.4(7) . . ?
O2 C13 H13A 110.2 . . ?
O2 C13 H13B 109.8 . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 110.4 . . ?
H13A C13 H13B 108.2 . . ?
O2 C14 C15 116.5(8) . . ?
O2 C14 C16 127.9(8) . . ?
C16 C14 C15 115.6(7) . . ?
F1 C15 C14 119.1(7) . . ?
F1 C15 C16 118.5(8) . 6 ?
C16 C15 C14 122.4(8) 6 . ?
F2 C16 C14 119.8(8) . . ?
F2 C16 C15 118.3(8) . 6 ?
C15 C16 C14 121.9(9) 6 . ?
H3A O3 H3B 94.4 . . ?
H3A O3 H3C 102.3 . . ?
H3B O3 H3C 109.5 . . ?
Cl2 C2A H2AA 109.8 . . ?
Cl2 C2A H2AB 109.8 . . ?
H2AA C2A H2AB 108.2 . . ?
C17 C2A Cl2 109.6(10) . . ?
C17 C2A H2AA 109.8 . . ?
C17 C2A H2AB 109.8 . . ?
Cl3 C17 H17A 109.5 . . ?
Cl3 C17 H17B 109.5 . . ?
C2A C17 Cl3 110.8(10) . . ?
C2A C17 H17A 109.5 . . ?
C2A C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?

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
S1 C2 C3 C4 -119.1(6) . . . . ?
S1 C2 C3 C5 64.2(7) . . . . ?
O1 C6 C7 C8 -119.5(6) . . . . ?
O1 C6 C7 C12 65.9(9) . . . . ?
O2 C14 C15 F1 1.4(12) . . . . ?
O2 C14 C15 C16 178.8(8) . . . 6 ?
O2 C14 C16 F2 -2.6(14) . . . . ?
O2 C14 C16 C15 176.1(8) . . . 6 ?
N1 N2 C1 S1 -174.0(6) 8_775 . . . ?
N1 N2 C1 N1 9.4(10) 8_775 . . . ?
N2 N1 C1 S1 175.7(6) 8_775 . . . ?
N2 N1 C1 N2 -7.5(11) 8_775 . . . ?
C1 S1 C2 C3 73.5(6) . . . . ?
C2 S1 C1 N1 -167.7(6) . . . . ?
C2 S1 C1 N2 15.4(7) . . . . ?
C2 C3 C4 C5 -176.0(6) . . . 6 ?
C2 C3 C5 O1 1.2(10) . . . . ?
C2 C3 C5 C4 -177.6(7) . . . 6 ?
C4 C3 C5 O1 -175.4(6) . . . . ?
C4 C3 C5 C4 5.7(9) . . . 6 ?
C5 O1 C6 C7 -157.1(7) . . . . ?
C5 C3 C4 C5 0.7(9) . . . 6 ?
C6 O1 C5 C3 164.3(7) . . . . ?
C6 O1 C5 C4 -17.0(11) . . . 6 ?
C6 C7 C12 C11 174.6(7) . . . . ?
C6 C7 C12 C13 -11.4(8) . . . . ?
C9 C8 C7 C6 -174.7(7) . . . . ?
C9 C8 C7 C12 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C8 C7 C12 C13 174.0(7) . . . . ?
C7 C12 C11 C10 0.0 . . . . ?
C7 C12 C13 O2 69.3(8) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C12 C13 O2 -116.6(6) . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C13 O2 C14 C15 155.6(8) . . . . ?
C13 O2 C14 C16 -24.0(13) . . . . ?
C13 C12 C11 C10 -174.3(6) . . . . ?
C14 O2 C13 C12 -150.4(7) . . . . ?
C15 C14 C16 F2 177.7(9) . . . . ?
C15 C14 C16 C15 -3.6(11) . . . 6 ?
C16 C14 C15 F1 -178.9(9) . . . . ?
C16 C14 C15 C16 -1.5(11) . . . 6 ?
Cl2 C2A C17 Cl3 -173.9(14) . . . . ?

_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 2.521
_oxdiff_exptl_absorpt_empirical_full_min 0.453
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.91(6)
2 0.09(6)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gsy1463dcehex-2_sq
_database_code_depnum_ccdc_archive 'CCDC 2261283'
loop_
_audit_author_name
_audit_author_address
'Mei-Xiang Wang'
;Tsinghua University
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_audit_creation_date             2023-02-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H34 N8 O6 S2, C2 H4 Cl2'
_chemical_formula_sum            'C44 H38 Cl2 N8 O6 S2'
_chemical_formula_weight         909.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
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'
Cl Cl 0.3639 0.7018 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.3087(3)
_cell_length_b                   11.0893(2)
_cell_length_c                   37.4232(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.3860(10)
_cell_angle_gamma                90
_cell_volume                     8842.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    38401
_cell_measurement_temperature    105(4)
_cell_measurement_theta_max      66.9540
_cell_measurement_theta_min      4.0680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.679
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.78a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1147
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            101790
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.490
_diffrn_reflns_theta_max         67.490
_diffrn_reflns_theta_min         4.095
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      105(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00   6.00   0.50    0.79    --    0.70  30.00  12.00   50
  2  ω    -62.00 -25.00   0.50    0.79    --    0.70  30.00  12.00   74
  3  ω      5.00  30.00   0.50    2.50    --   90.00  30.00  12.00   50
  4  ω     -1.00  24.00   0.50    0.79    --   -0.70  30.00  12.00   50
  5  ω    -88.00  56.00   0.50    0.79    --    0.70  28.00 -90.00  288
  6  ω     62.00  89.00   0.50    0.79    --    0.70  28.00 -90.00   54
  7  ω    138.00 173.00   0.50    2.50    --   90.00  46.00-120.00   70
  8  ω     54.00  99.00   0.50    2.50    --   90.00  37.00-180.00   90
  9  ω      8.00  47.00   0.50    2.50    --   90.00  46.00 120.00   78
 10  ω     80.00 106.00   0.50    2.50    --   90.00  46.00-120.00   52
 11  ω    132.00 161.00   0.50    2.50    --   90.00  46.00 120.00   58
 12  ω    105.00 131.00   0.50    2.50    --   90.00  28.00 -90.00   52
 13  ω    144.00 170.00   0.50    2.50    --   90.00  28.00 -90.00   52
 14  ω      1.00  63.00   0.50    2.50    --   90.00  18.00 -30.00  124
 15  ω    154.00 179.00   0.50    2.50    --   90.00  37.00-180.00   50
 16  ω    116.00 179.00   0.50    2.50    --   90.00   0.00-150.00  126
 17  ω    131.00 157.00   0.50    2.50    --   90.00  28.00  30.00   52
 18  ω      4.00  30.00   0.50    2.50    --   90.00  18.00  60.00   52
 19  ω      1.00 107.00   0.50    2.50    --   90.00  54.00  98.59  212
 20  ω     77.00 103.00   0.50    2.50    --   90.00  18.00  60.00   52
 21  ω      2.00  80.00   0.50    2.50    --   90.00  37.00  90.00  156
 22  ω    111.00 136.00   0.50    2.50    --   90.00  37.00  90.00   50
 23  ω     22.00 169.00   0.50    2.50    --   90.00  46.00 150.00  294
 24  ω      6.00  89.00   0.50    2.50    --   90.00  46.00-150.00  166
 25  ω    151.00 177.00   0.50    2.50    --   90.00  46.00-150.00   52
 26  ω     73.00  99.00   0.50    2.50    --   90.00  46.00 120.00   52
 27  ω    114.00 179.00   0.50    2.50    --   90.00  18.00 -30.00  130
 28  ω      4.00  30.00   0.50    2.50    --   90.00  28.00 120.00   52
 29  ω    142.00 168.00   0.50    2.50    --   90.00  28.00 120.00   52
 30  ω     15.00  40.00   0.50    2.50    --   90.00  46.00-120.00   50
 31  ω      3.00 156.00   0.50    2.50    --   90.00  46.00   0.00  306
 32  ω    140.00 171.00   0.50    2.50    --   90.00  30.00  12.00   62
 33  ω      4.00  45.00   0.50    2.50    --   90.00  18.00 150.00   82
 34  ω      5.00  31.00   0.50    2.50    --   90.00  37.00 -60.00   52
 35  ω     36.00  61.00   0.50    2.50    --   90.00  37.00 -60.00   50
 36  ω     90.00 115.00   0.50    2.50    --   90.00  37.00 -60.00   50
 37  ω     27.00  52.00   0.50    2.50    --   90.00   9.00 -60.00   50
 38  ω    154.00 179.00   0.50    2.50    --   90.00  28.00-150.00   50
 39  ω    149.00 176.00   0.50    2.50    --   90.00  46.00-180.00   54
 40  ω      1.00  29.00   0.50    2.50    --   90.00  47.00 129.10   56
 41  ω     55.00 125.00   0.50    2.50    --   90.00  30.00  12.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0453178000
_diffrn_orient_matrix_UB_12      -0.0148784000
_diffrn_orient_matrix_UB_13      -0.0319757000
_diffrn_orient_matrix_UB_21      -0.0511270000
_diffrn_orient_matrix_UB_22      0.0689103000
_diffrn_orient_matrix_UB_23      0.0205826000
_diffrn_orient_matrix_UB_31      0.0236388000
_diffrn_orient_matrix_UB_32      0.1196221000
_diffrn_orient_matrix_UB_33      -0.0158324000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13138
_reflns_number_total             15613
_reflns_odcompleteness_completeness 98.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         15613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0769
_refine_ls_restrained_S_all      1.040
_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)+(0.1095P)²+14.0924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2115
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01J(H01A,H01B), C01S(H01C,H01D), C01T(H01E,H01H), C01W(H01I,H01J), C01X(H01L,
 H01P), C02M(H02M,H02N), C02N(H02A,H02B), C02X(H02C,H02E), C02Y(H02F,H02I),
 C030(H03A,H03B), C032(H03C,H03D), C033(H03E,H03F), C034(H03G,H03H), C036(H03I,
 H03J), C03A(H03K,H03L), C03E(H03P,H03Q), C03F(H03V,H03W), C03G(H03X,H03Y),
 C03H(H03R,H03S), C03I(H03T,H03U)
2.b Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C013(H013), C017(H017), C018(H018), C01F(H01F), C01G(H01G),
 C01K(H01K), C01M(H01M), C01N(H01N), C01O(H01O), C01Q(H01Q), C01R(H01R),
 C021(H021), C025(H025), C027(H027), C029(H029), C02D(H02D), C02F(H02L),
 C02G(H02G), C02H(H02H), C02J(H02J), C02K(H02K), C02O(H02O), C02Q(H02Q),
 C02R(H02R), C02T(H02T), C02U(H02U), C02V(H02V), C02Z(H02Z), C031(H031),
 C035(H035), C037(H037), C038(H038), C03B(H03M), C03C(H03N), C03D(H03O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.60174(5) 0.90818(9) 0.53177(2) 0.0472(2) Uani 1 1 d . . . . .
Cl3 Cl 0.20818(5) -0.05785(11) 0.04487(3) 0.0587(3) Uani 1 1 d . . . . .
S003 S 0.29579(5) 0.59850(10) 0.05937(3) 0.0541(3) Uani 1 1 d . . . . .
S004 S 0.62081(6) 1.13980(11) 0.32897(3) 0.0580(3) Uani 1 1 d . . . . .
Cl4 Cl 0.35898(7) 0.85450(11) 0.39973(4) 0.0722(3) Uani 1 1 d . . . . .
Cl5 Cl 0.46191(6) 0.72184(13) 0.45199(4) 0.0743(3) Uani 1 1 d . . . . .
S007 S 0.32158(6) 0.71101(14) 0.27355(3) 0.0712(4) Uani 1 1 d . . . . .
Cl2 Cl 0.28114(8) 0.30031(12) 0.05336(4) 0.0838(4) Uani 1 1 d . . . . .
O00B O 0.65737(11) 1.0953(2) 0.01864(6) 0.0350(5) Uani 1 1 d . . . . .
O00C O 0.48498(11) 0.9419(2) 0.04229(6) 0.0358(5) Uani 1 1 d . . . . .
O00D O 0.52585(11) 1.1988(2) 0.11926(6) 0.0372(5) Uani 1 1 d . . . . .
O00E O 0.55270(12) 0.7159(2) 0.15270(6) 0.0379(5) Uani 1 1 d . . . . .
O00F O 0.54708(13) 0.9329(2) 0.23397(6) 0.0428(6) Uani 1 1 d . . . . .
O00G O 0.67329(12) 0.6078(2) 0.05017(7) 0.0404(6) Uani 1 1 d . . . . .
O00H O 0.58594(13) 0.4434(2) 0.47238(7) 0.0445(6) Uani 1 1 d . . . . .
O00I O 0.70070(12) 0.4435(3) 0.38422(6) 0.0470(6) Uani 1 1 d . . . . .
O00J O 0.66968(12) 0.3845(3) 0.22617(6) 0.0464(6) Uani 1 1 d . . . . .
O00K O 0.41359(13) 0.3413(3) 0.24513(7) 0.0539(7) Uani 1 1 d . . . . .
O00L O 0.45073(13) 0.5611(3) 0.36517(8) 0.0513(7) Uani 1 1 d . . . . .
N00M N 0.43840(15) 0.7713(3) 0.02582(8) 0.0394(7) Uani 1 1 d . . . . .
O00N O 0.57479(15) 0.6607(3) 0.28881(7) 0.0553(7) Uani 1 1 d . . . . .
N00O N 0.39443(14) 0.8931(3) 0.07200(8) 0.0376(6) Uani 1 1 d . . . . .
N00P N 0.34853(14) 0.8111(3) 0.07682(8) 0.0415(7) Uani 1 1 d . . . . .
N00Q N 0.39367(16) 0.6920(3) 0.03024(8) 0.0436(7) Uani 1 1 d . . . . .
N00R N 0.62629(15) 0.6359(3) 0.46679(8) 0.0409(7) Uani 1 1 d . . . . .
N00S N 0.63093(15) 0.7474(3) 0.48075(8) 0.0411(7) Uani 1 1 d . . . . .
N00T N 0.47940(15) 0.7738(3) 0.22409(8) 0.0427(7) Uani 1 1 d . . . . .
N00U N 0.56242(16) 0.6863(3) 0.52751(8) 0.0450(7) Uani 1 1 d . . . . .
N00V N 0.55842(15) 0.5772(3) 0.51430(8) 0.0450(7) Uani 1 1 d . . . . .
N00W N 0.42556(16) 0.7197(3) 0.23354(9) 0.0485(8) Uani 1 1 d . . . . .
C00X C 0.64165(17) 1.2299(3) 0.08316(9) 0.0347(7) Uani 1 1 d . . . . .
H00X H 0.605704 1.210169 0.069189 0.042 Uiso 1 1 calc R U . . .
C00Y C 0.63348(17) 1.2727(3) 0.11782(9) 0.0345(7) Uani 1 1 d . . . . .
C00Z C 0.66136(16) 0.9757(3) 0.02830(8) 0.0327(7) Uani 1 1 d . . . . .
N010 N 0.56440(17) 0.9260(3) 0.33951(9) 0.0505(8) Uani 1 1 d . . . . .
N011 N 0.64676(17) 0.9349(4) 0.29746(9) 0.0555(9) Uani 1 1 d . . . . .
C012 C 0.53761(16) 1.0802(3) 0.12850(9) 0.0337(7) Uani 1 1 d . . . . .
C013 C 0.56062(16) 1.0437(3) 0.16140(9) 0.0358(7) Uani 1 1 d . . . . .
H013 H 0.573125 1.102529 0.178483 0.043 Uiso 1 1 calc R U . . .
C014 C 0.56565(16) 0.9215(3) 0.16976(9) 0.0343(7) Uani 1 1 d . . . . .
C015 C 0.52055(16) 0.9951(3) 0.10272(8) 0.0324(7) Uani 1 1 d . . . . .
C016 C 0.66517(16) 0.7286(3) 0.04246(9) 0.0339(7) Uani 1 1 d . . . . .
C017 C 0.61777(17) 0.7756(3) 0.02100(9) 0.0368(7) Uani 1 1 d . . . . .
H017 H 0.586297 0.724141 0.011351 0.044 Uiso 1 1 calc R U . . .
C018 C 0.52742(16) 0.8743(3) 0.11076(9) 0.0350(7) Uani 1 1 d . . . . .
H018 H 0.517692 0.815599 0.093081 0.042 Uiso 1 1 calc R U . . .
C019 C 0.43658(16) 0.8683(3) 0.04794(9) 0.0343(7) Uani 1 1 d . . . . .
N01A N 0.46251(19) 0.9265(4) 0.26812(10) 0.0595(10) Uani 1 1 d . . . . .
C01B C 0.49423(19) 0.8749(3) 0.24105(9) 0.0409(8) Uani 1 1 d . . . . .
C01C C 0.56866(18) 0.5199(3) 0.05689(9) 0.0373(8) Uani 1 1 d . . . . .
N01D N 0.63574(17) 0.8243(4) 0.28808(9) 0.0565(9) Uani 1 1 d . . . . .
C01E C 0.54828(16) 0.8369(3) 0.14424(9) 0.0337(7) Uani 1 1 d . . . . .
C01F C 0.72935(17) 0.3748(3) 0.29507(9) 0.0384(8) Uani 1 1 d . . . . .
H01F H 0.709924 0.447390 0.287313 0.046 Uiso 1 1 calc R U . . .
C01G C 0.61664(16) 0.8985(3) 0.01371(9) 0.0353(7) Uani 1 1 d . . . . .
H01G H 0.584802 0.930212 -0.001492 0.042 Uiso 1 1 calc R U . . .
C01H C 0.63871(17) 0.4733(4) 0.37842(9) 0.0405(8) Uani 1 1 d . . . . .
C01I C 0.50644(17) 0.5790(3) 0.10793(9) 0.0352(7) Uani 1 1 d . . . . .
C01J C 0.56896(18) 1.2880(3) 0.13279(9) 0.0394(8) Uani 1 1 d . . . . .
H01A H 0.571107 1.281906 0.159165 0.047 Uiso 1 1 calc R U . . .
H01B H 0.553115 1.369372 0.126645 0.047 Uiso 1 1 calc R U . . .
C01K C 0.56641(19) 0.4552(4) 0.22076(9) 0.0412(8) Uani 1 1 d . . . . .
H01K H 0.582965 0.525756 0.209930 0.049 Uiso 1 1 calc R U . . .
N01L N 0.55375(17) 0.8110(3) 0.32962(9) 0.0496(8) Uani 1 1 d . . . . .
C01M C 0.70877(17) 0.8054(3) 0.05767(9) 0.0363(7) Uani 1 1 d . . . . .
H01M H 0.740816 0.773375 0.072680 0.044 Uiso 1 1 calc R U . . .
C01N C 0.51868(19) 0.4484(3) 0.04469(10) 0.0419(8) Uani 1 1 d . . . . .
H01N H 0.522579 0.403855 0.023142 0.050 Uiso 1 1 calc R U . . .
C01O C 0.70647(17) 0.9287(3) 0.05134(9) 0.0360(7) Uani 1 1 d . . . . .
H01O H 0.735737 0.980866 0.062759 0.043 Uiso 1 1 calc R U . . .
C01P C 0.70054(17) 1.2152(3) 0.06853(8) 0.0328(7) Uani 1 1 d . . . . .
C01Q C 0.56160(17) 0.5833(3) 0.08880(9) 0.0348(7) Uani 1 1 d . . . . .
H01Q H 0.595547 0.630540 0.097592 0.042 Uiso 1 1 calc R U . . .
C01R C 0.46403(19) 0.4429(4) 0.06392(10) 0.0448(9) Uani 1 1 d . . . . .
H01R H 0.430557 0.393453 0.055645 0.054 Uiso 1 1 calc R U . . .
C01S C 0.49501(17) 1.0391(3) 0.06736(9) 0.0376(8) Uani 1 1 d . . . . .
H01C H 0.454757 1.081421 0.071377 0.045 Uiso 1 1 calc R U . . .
H01D H 0.524804 1.097747 0.056984 0.045 Uiso 1 1 calc R U . . .
C01T C 0.70746(17) 1.1732(3) 0.03039(9) 0.0357(7) Uani 1 1 d . . . . .
H01E H 0.708987 1.244545 0.014534 0.043 Uiso 1 1 calc R U . . .
H01H H 0.747807 1.129699 0.028065 0.043 Uiso 1 1 calc R U . . .
C01U C 0.59063(17) 0.5577(4) 0.48388(9) 0.0399(8) Uani 1 1 d . . . . .
C01V C 0.51257(18) 0.5243(3) 0.37075(10) 0.0413(8) Uani 1 1 d . . . . .
C01W C 0.49914(18) 0.6449(3) 0.14317(9) 0.0395(8) Uani 1 1 d . . . . .
H01I H 0.461906 0.698079 0.141658 0.047 Uiso 1 1 calc R U . . .
H01J H 0.491483 0.585059 0.162285 0.047 Uiso 1 1 calc R U . . .
C01X C 0.58810(18) 0.8841(4) 0.20659(9) 0.0396(8) Uani 1 1 d . . . . .
H01L H 0.588698 0.795007 0.208240 0.047 Uiso 1 1 calc R U . . .
H01P H 0.631412 0.913752 0.210565 0.047 Uiso 1 1 calc R U . . .
C01Y C 0.59836(18) 0.4563(3) 0.40698(9) 0.0392(8) Uani 1 1 d . . . . .
C01Z C 0.73454(17) 0.2785(4) 0.27149(10) 0.0423(8) Uani 1 1 d . . . . .
C020 C 0.63310(18) 1.0343(3) 0.46890(10) 0.0412(8) Uani 1 1 d . . . . .
C021 C 0.68669(19) 1.3057(3) 0.13722(9) 0.0424(8) Uani 1 1 d . . . . .
H021 H 0.682376 1.336661 0.160742 0.051 Uiso 1 1 calc R U . . .
C022 C 0.75239(17) 0.3661(4) 0.33012(9) 0.0408(8) Uani 1 1 d . . . . .
C023 C 0.47771(18) 0.3411(4) 0.24145(9) 0.0409(8) Uani 1 1 d . . . . .
C024 C 0.40023(17) 0.3668(4) 0.35912(10) 0.0422(8) Uani 1 1 d . . . . .
C025 C 0.50274(19) 0.4443(4) 0.22538(9) 0.0435(9) Uani 1 1 d . . . . .
H025 H 0.475561 0.507129 0.217624 0.052 Uiso 1 1 calc R U . . .
N026 N 0.4095(2) 0.8731(4) 0.27729(11) 0.0673(11) Uani 1 1 d . . . . .
C027 C 0.45694(18) 0.5088(3) 0.09539(10) 0.0403(8) Uani 1 1 d . . . . .
H027 H 0.418587 0.505630 0.108154 0.048 Uiso 1 1 calc R U . . .
C028 C 0.55171(19) 0.5415(4) 0.34210(10) 0.0444(9) Uani 1 1 d . . . . .
C029 C 0.78175(18) 0.2608(4) 0.34090(10) 0.0471(9) Uani 1 1 d . . . . .
H029 H 0.797891 0.253942 0.364539 0.057 Uiso 1 1 calc R U . . .
C02A C 0.60882(19) 0.9873(4) 0.32095(9) 0.0478(9) Uani 1 1 d . . . . .
C02B C 0.60660(17) 0.3643(4) 0.23175(8) 0.0390(8) Uani 1 1 d . . . . .
C02C C 0.59876(18) 0.7682(4) 0.51003(9) 0.0423(8) Uani 1 1 d . . . . .
C02D C 0.39632(17) 0.3614(3) 0.32199(10) 0.0406(8) Uani 1 1 d . . . . .
H02D H 0.395986 0.434162 0.308585 0.049 Uiso 1 1 calc R U . . .
C02E C 0.39293(19) 0.2523(4) 0.30426(11) 0.0469(9) Uani 1 1 d . . . . .
C02F C 0.75324(18) 1.2481(4) 0.08843(10) 0.0421(8) Uani 1 1 d . . . . .
H02L H 0.794030 1.239361 0.078671 0.051 Uiso 1 1 calc R U . . .
C02G C 0.6156(2) 0.5150(4) 0.34611(10) 0.0466(9) Uani 1 1 d . . . . .
H02G H 0.643195 0.525773 0.326536 0.056 Uiso 1 1 calc R U . . .
C02H C 0.51726(19) 0.2504(4) 0.25215(10) 0.0448(9) Uani 1 1 d . . . . .
H02H H 0.500592 0.180116 0.263073 0.054 Uiso 1 1 calc R U . . .
C02I C 0.35086(18) 0.7130(4) 0.05606(10) 0.0419(8) Uani 1 1 d . . . . .
C02J C 0.53543(19) 0.4808(3) 0.40258(10) 0.0432(8) Uani 1 1 d . . . . .
H02J H 0.507475 0.467446 0.421845 0.052 Uiso 1 1 calc R U . . .
C02K C 0.67220(19) 1.0293(4) 0.44010(11) 0.0506(10) Uani 1 1 d . . . . .
H02K H 0.712999 0.996059 0.443023 0.061 Uiso 1 1 calc R U . . .
C02L C 0.59399(19) 1.1193(3) 0.40176(10) 0.0422(8) Uani 1 1 d . . . . .
C02M C 0.62900(19) 0.5235(3) 0.03644(10) 0.0418(8) Uani 1 1 d . . . . .
H02M H 0.648101 0.442101 0.036796 0.050 Uiso 1 1 calc R U . . .
H02N H 0.619555 0.544047 0.011227 0.050 Uiso 1 1 calc R U . . .
C02N C 0.62445(19) 0.4110(4) 0.44217(9) 0.0429(8) Uani 1 1 d . . . . .
H02A H 0.628201 0.322087 0.441112 0.052 Uiso 1 1 calc R U . . .
H02B H 0.667085 0.444534 0.445761 0.052 Uiso 1 1 calc R U . . .
C02O C 0.4006(2) 0.2623(4) 0.37870(11) 0.0523(10) Uani 1 1 d . . . . .
H02O H 0.403394 0.265383 0.404031 0.063 Uiso 1 1 calc R U . . .
C02P C 0.2981(2) 0.6070(4) 0.20502(12) 0.0563(11) Uani 1 1 d . . . . .
C02Q C 0.76383(19) 0.1730(4) 0.28300(11) 0.0480(9) Uani 1 1 d . . . . .
H02Q H 0.767317 0.106411 0.267158 0.058 Uiso 1 1 calc R U . . .
C02R C 0.6538(2) 1.0717(4) 0.40663(11) 0.0489(9) Uani 1 1 d . . . . .
H02R H 0.682083 1.068040 0.387142 0.059 Uiso 1 1 calc R U . . .
C02S C 0.26745(19) 0.6374(4) 0.13242(12) 0.0527(10) Uani 1 1 d . . . . .
C02T C 0.58236(18) 0.2607(4) 0.24706(9) 0.0423(8) Uani 1 1 d . . . . .
H02T H 0.609570 0.196970 0.254090 0.051 Uiso 1 1 calc R U . . .
C02U C 0.7457(2) 1.2938(4) 0.12264(10) 0.0482(9) Uani 1 1 d . . . . .
H02U H 0.781534 1.317178 0.136188 0.058 Uiso 1 1 calc R U . . .
C02V C 0.5738(2) 1.0855(4) 0.46412(11) 0.0504(10) Uani 1 1 d . . . . .
H02V H 0.546229 1.092584 0.483860 0.060 Uiso 1 1 calc R U . . .
C02W C 0.58763(19) 0.7711(4) 0.30309(9) 0.0459(9) Uani 1 1 d . . . . .
C02X C 0.74637(18) 0.4691(4) 0.35648(10) 0.0462(9) Uani 1 1 d . . . . .
H02C H 0.787765 0.484624 0.367739 0.055 Uiso 1 1 calc R U . . .
H02E H 0.733565 0.543019 0.343494 0.055 Uiso 1 1 calc R U . . .
C02Y C 0.71287(19) 0.2892(4) 0.23295(10) 0.0501(10) Uani 1 1 d . . . . .
H02F H 0.750149 0.301087 0.217700 0.060 Uiso 1 1 calc R U . . .
H02I H 0.693033 0.212086 0.225753 0.060 Uiso 1 1 calc R U . . .
C02Z C 0.3941(2) 0.1477(4) 0.32467(13) 0.0590(11) Uani 1 1 d . . . . .
H02Z H 0.392831 0.071267 0.313222 0.071 Uiso 1 1 calc R U . . .
C030 C 0.3849(2) 0.2447(5) 0.26440(12) 0.0581(11) Uani 1 1 d . . . . .
H03A H 0.402934 0.167487 0.256045 0.070 Uiso 1 1 calc R U . . .
H03B H 0.339473 0.243635 0.258672 0.070 Uiso 1 1 calc R U . . .
C031 C 0.7877(2) 0.1646(4) 0.31709(12) 0.0537(10) Uani 1 1 d . . . . .
H031 H 0.808354 0.092829 0.324521 0.064 Uiso 1 1 calc R U . . .
C032 C 0.6562(2) 0.9927(4) 0.50523(11) 0.0512(10) Uani 1 1 d . . . . .
H03C H 0.669181 1.064777 0.519050 0.061 Uiso 1 1 calc R U . . .
H03D H 0.694108 0.942617 0.501693 0.061 Uiso 1 1 calc R U . . .
C033 C 0.4026(2) 0.4863(4) 0.37831(11) 0.0519(10) Uani 1 1 d . . . . .
H03E H 0.361742 0.527853 0.375398 0.062 Uiso 1 1 calc R U . . .
H03F H 0.409566 0.472137 0.404153 0.062 Uiso 1 1 calc R U . . .
C034 C 0.5706(2) 1.1670(4) 0.36617(11) 0.0516(10) Uani 1 1 d . . . . .
H03G H 0.564173 1.255060 0.368385 0.062 Uiso 1 1 calc R U . . .
H03H H 0.529200 1.130136 0.360994 0.062 Uiso 1 1 calc R U . . .
C035 C 0.5549(2) 1.1260(4) 0.43079(11) 0.0498(10) Uani 1 1 d . . . . .
H035 H 0.514103 1.159224 0.427879 0.060 Uiso 1 1 calc R U . . .
C036 C 0.5277(2) 0.5894(4) 0.30687(11) 0.0529(10) Uani 1 1 d . . . . .
H03I H 0.515140 0.521058 0.291396 0.063 Uiso 1 1 calc R U . . .
H03J H 0.490100 0.639773 0.311057 0.063 Uiso 1 1 calc R U . . .
C037 C 0.2805(2) 0.7188(5) 0.19198(15) 0.0655(12) Uani 1 1 d . . . . .
H037 H 0.278326 0.786163 0.207606 0.079 Uiso 1 1 calc R U . . .
C038 C 0.3970(2) 0.1541(4) 0.36162(13) 0.0598(12) Uani 1 1 d . . . . .
H038 H 0.396414 0.081798 0.375252 0.072 Uiso 1 1 calc R U . . .
C039 C 0.3923(2) 0.7729(4) 0.25913(11) 0.0548(11) Uani 1 1 d . . . . .
C03A C 0.2448(2) 0.6522(5) 0.09445(13) 0.0597(12) Uani 1 1 d . . . . .
H03K H 0.236725 0.738969 0.090272 0.072 Uiso 1 1 calc R U . . .
H03L H 0.204038 0.609824 0.092064 0.072 Uiso 1 1 calc R U . . .
C03B C 0.2857(3) 0.5257(5) 0.14552(13) 0.0653(12) Uani 1 1 d . . . . .
H03M H 0.288123 0.458638 0.129785 0.078 Uiso 1 1 calc R U . . .
C03C C 0.3002(3) 0.5111(5) 0.18123(13) 0.0673(13) Uani 1 1 d . . . . .
H03N H 0.312013 0.433603 0.189747 0.081 Uiso 1 1 calc R U . . .
C03D C 0.2661(2) 0.7323(5) 0.15583(14) 0.0641(12) Uani 1 1 d . . . . .
H03O H 0.254970 0.809894 0.147121 0.077 Uiso 1 1 calc R U . . .
C03E C 0.3131(2) 0.5832(5) 0.24408(13) 0.0651(12) Uani 1 1 d . . . . .
H03P H 0.352563 0.536276 0.245195 0.078 Uiso 1 1 calc R U . . .
H03Q H 0.279478 0.531110 0.253734 0.078 Uiso 1 1 calc R U . . .
C03F C 0.4818(3) 0.8345(6) 0.4191(2) 0.091(2) Uani 1 1 d . . . . .
H03V H 0.480847 0.915113 0.430438 0.109 Uiso 1 1 calc R U . . .
H03W H 0.525009 0.819809 0.410637 0.109 Uiso 1 1 calc R U . . .
C03G C 0.4392(3) 0.8337(5) 0.38878(18) 0.086(2) Uani 1 1 d . . . . .
H03X H 0.443662 0.755781 0.376122 0.104 Uiso 1 1 calc R U . . .
H03Y H 0.451904 0.898291 0.372057 0.104 Uiso 1 1 calc R U . . .
C03H C 0.2307(3) 0.1644(7) 0.03832(15) 0.094(2) Uani 1 1 d . . . . .
H03R H 0.185784 0.177861 0.043683 0.113 Uiso 1 1 calc R U . . .
H03S H 0.235271 0.149146 0.012405 0.113 Uiso 1 1 calc R U . . .
C03I C 0.2546(3) 0.0702(7) 0.05818(16) 0.095(2) Uani 1 1 d . . . . .
H03T H 0.250292 0.086022 0.084076 0.115 Uiso 1 1 calc R U . . .
H03U H 0.299505 0.056913 0.052739 0.115 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C02C 1.754(4) . ?
S001 C032 1.797(5) . ?
Cl3 C03I 1.799(8) . ?
S003 C02I 1.734(4) . ?
S003 C03A 1.811(5) . ?
S004 C02A 1.736(5) . ?
S004 C034 1.787(5) . ?
Cl4 C03G 1.776(6) . ?
Cl5 C03F 1.806(7) . ?
S007 C039 1.744(5) . ?
S007 C03E 1.804(6) . ?
Cl2 C03H 1.933(8) . ?
O00B C00Z 1.377(4) . ?
O00B C01T 1.439(4) . ?
O00C C019 1.333(4) . ?
O00C C01S 1.444(4) . ?
O00D C012 1.382(4) . ?
O00D C01J 1.440(4) . ?
O00E C01E 1.382(4) . ?
O00E C01W 1.430(5) . ?
O00F C01B 1.325(5) . ?
O00F C01X 1.456(4) . ?
O00G C016 1.381(4) . ?
O00G C02M 1.423(5) . ?
O00H C01U 1.341(5) . ?
O00H C02N 1.447(5) . ?
O00I C01H 1.378(4) . ?
O00I C02X 1.455(5) . ?
O00J C02B 1.380(5) . ?
O00J C02Y 1.424(5) . ?
O00K C023 1.374(5) . ?
O00K C030 1.431(6) . ?
O00L C01V 1.394(5) . ?
O00L C033 1.410(5) . ?
N00M N00Q 1.308(5) . ?
N00M C019 1.358(5) . ?
O00N C02W 1.363(5) . ?
O00N C036 1.448(6) . ?
N00O N00P 1.349(4) . ?
N00O C019 1.305(5) . ?
N00P C02I 1.337(5) . ?
N00Q C02I 1.353(5) . ?
N00R N00S 1.345(5) . ?
N00R C01U 1.321(5) . ?
N00S C02C 1.317(5) . ?
N00T N00W 1.344(5) . ?
N00T C01B 1.325(5) . ?
N00U N00V 1.309(5) . ?
N00U C02C 1.363(5) . ?
N00V C01U 1.351(5) . ?
N00W C039 1.333(5) . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.393(5) . ?
C00X C01P 1.382(5) . ?
C00Y C01J 1.498(5) . ?
C00Y C021 1.391(5) . ?
C00Z C01G 1.390(5) . ?
C00Z C01O 1.388(5) . ?
N010 N01L 1.347(5) . ?
N010 C02A 1.360(5) . ?
N011 N01D 1.297(6) . ?
N011 C02A 1.332(5) . ?
C012 C013 1.383(5) . ?
C012 C015 1.396(5) . ?
C013 H013 0.9500 . ?
C013 C014 1.395(5) . ?
C014 C01E 1.387(5) . ?
C014 C01X 1.514(5) . ?
C015 C018 1.381(5) . ?
C015 C01S 1.508(4) . ?
C016 C017 1.388(5) . ?
C016 C01M 1.380(5) . ?
C017 H017 0.9500 . ?
C017 C01G 1.390(5) . ?
C018 H018 0.9500 . ?
C018 C01E 1.390(5) . ?
N01A C01B 1.349(5) . ?
N01A N026 1.322(6) . ?
C01C C01N 1.402(5) . ?
C01C C01Q 1.394(5) . ?
C01C C02M 1.501(5) . ?
N01D C02W 1.312(6) . ?
C01F H01F 0.9500 . ?
C01F C01Z 1.390(5) . ?
C01F C022 1.401(5) . ?
C01G H01G 0.9500 . ?
C01H C01Y 1.389(5) . ?
C01H C02G 1.382(5) . ?
C01I C01Q 1.381(5) . ?
C01I C01W 1.516(5) . ?
C01I C027 1.390(5) . ?
C01J H01A 0.9900 . ?
C01J H01B 0.9900 . ?
C01K H01K 0.9500 . ?
C01K C025 1.374(6) . ?
C01K C02B 1.384(6) . ?
N01L C02W 1.309(5) . ?
C01M H01M 0.9500 . ?
C01M C01O 1.389(5) . ?
C01N H01N 0.9500 . ?
C01N C01R 1.374(6) . ?
C01O H01O 0.9500 . ?
C01P C01T 1.509(5) . ?
C01P C02F 1.392(5) . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01R C027 1.395(5) . ?
C01S H01C 0.9900 . ?
C01S H01D 0.9900 . ?
C01T H01E 0.9900 . ?
C01T H01H 0.9900 . ?
C01V C028 1.376(6) . ?
C01V C02J 1.371(5) . ?
C01W H01I 0.9900 . ?
C01W H01J 0.9900 . ?
C01X H01L 0.9900 . ?
C01X H01P 0.9900 . ?
C01Y C02J 1.377(5) . ?
C01Y C02N 1.512(5) . ?
C01Z C02Q 1.393(6) . ?
C01Z C02Y 1.516(5) . ?
C020 C02K 1.368(6) . ?
C020 C02V 1.396(6) . ?
C020 C032 1.515(5) . ?
C021 H021 0.9500 . ?
C021 C02U 1.380(6) . ?
C022 C029 1.383(6) . ?
C022 C02X 1.516(6) . ?
C023 C025 1.400(6) . ?
C023 C02H 1.371(6) . ?
C024 C02D 1.393(5) . ?
C024 C02O 1.371(6) . ?
C024 C033 1.508(6) . ?
C025 H025 0.9500 . ?
N026 C039 1.352(6) . ?
C027 H027 0.9500 . ?
C028 C02G 1.400(6) . ?
C028 C036 1.508(5) . ?
C029 H029 0.9500 . ?
C029 C031 1.397(6) . ?
C02B C02T 1.385(5) . ?
C02D H02D 0.9500 . ?
C02D C02E 1.381(6) . ?
C02E C02Z 1.389(6) . ?
C02E C030 1.503(6) . ?
C02F H02L 0.9500 . ?
C02F C02U 1.387(5) . ?
C02G H02G 0.9500 . ?
C02H H02H 0.9500 . ?
C02H C02T 1.406(6) . ?
C02J H02J 0.9500 . ?
C02K H02K 0.9500 . ?
C02K C02R 1.391(6) . ?
C02L C02R 1.391(6) . ?
C02L C034 1.514(5) . ?
C02L C035 1.375(6) . ?
C02M H02M 0.9900 . ?
C02M H02N 0.9900 . ?
C02N H02A 0.9900 . ?
C02N H02B 0.9900 . ?
C02O H02O 0.9500 . ?
C02O C038 1.362(7) . ?
C02P C037 1.384(7) . ?
C02P C03C 1.387(7) . ?
C02P C03E 1.517(7) . ?
C02Q H02Q 0.9500 . ?
C02Q C031 1.373(6) . ?
C02R H02R 0.9500 . ?
C02S C03A 1.507(6) . ?
C02S C03B 1.386(7) . ?
C02S C03D 1.370(7) . ?
C02T H02T 0.9500 . ?
C02U H02U 0.9500 . ?
C02V H02V 0.9500 . ?
C02V C035 1.383(6) . ?
C02X H02C 0.9900 . ?
C02X H02E 0.9900 . ?
C02Y H02F 0.9900 . ?
C02Y H02I 0.9900 . ?
C02Z H02Z 0.9500 . ?
C02Z C038 1.385(7) . ?
C030 H03A 0.9900 . ?
C030 H03B 0.9900 . ?
C031 H031 0.9500 . ?
C032 H03C 0.9900 . ?
C032 H03D 0.9900 . ?
C033 H03E 0.9900 . ?
C033 H03F 0.9900 . ?
C034 H03G 0.9900 . ?
C034 H03H 0.9900 . ?
C035 H035 0.9500 . ?
C036 H03I 0.9900 . ?
C036 H03J 0.9900 . ?
C037 H037 0.9500 . ?
C037 C03D 1.393(7) . ?
C038 H038 0.9500 . ?
C03A H03K 0.9900 . ?
C03A H03L 0.9900 . ?
C03B H03M 0.9500 . ?
C03B C03C 1.379(7) . ?
C03C H03N 0.9500 . ?
C03D H03O 0.9500 . ?
C03E H03P 0.9900 . ?
C03E H03Q 0.9900 . ?
C03F H03V 0.9900 . ?
C03F H03W 0.9900 . ?
C03F C03G 1.448(10) . ?
C03G H03X 0.9900 . ?
C03G H03Y 0.9900 . ?
C03H H03R 0.9900 . ?
C03H H03S 0.9900 . ?
C03H C03I 1.378(9) . ?
C03I H03T 0.9900 . ?
C03I H03U 0.9900 . ?

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
C02C S001 C032 103.1(2) . . ?
C02I S003 C03A 102.8(2) . . ?
C02A S004 C034 102.2(2) . . ?
C039 S007 C03E 101.7(2) . . ?
C00Z O00B C01T 116.9(3) . . ?
C019 O00C C01S 117.7(3) . . ?
C012 O00D C01J 116.9(3) . . ?
C01E O00E C01W 115.1(3) . . ?
C01B O00F C01X 118.4(3) . . ?
C016 O00G C02M 118.7(3) . . ?
C01U O00H C02N 116.4(3) . . ?
C01H O00I C02X 119.1(3) . . ?
C02B O00J C02Y 118.8(3) . . ?
C023 O00K C030 118.6(3) . . ?
C01V O00L C033 117.7(3) . . ?
N00Q N00M C019 115.6(3) . . ?
C02W O00N C036 116.4(3) . . ?
C019 N00O N00P 117.0(3) . . ?
C02I N00P N00O 116.1(3) . . ?
N00M N00Q C02I 118.0(3) . . ?
C01U N00R N00S 117.2(3) . . ?
C02C N00S N00R 116.5(3) . . ?
C01B N00T N00W 116.9(3) . . ?
N00V N00U C02C 118.0(3) . . ?
N00U N00V C01U 115.8(3) . . ?
C039 N00W N00T 116.8(4) . . ?
C00Y C00X H00X 119.0 . . ?
C01P C00X H00X 119.0 . . ?
C01P C00X C00Y 121.9(3) . . ?
C00X C00Y C01J 120.5(3) . . ?
C00X C00Y C021 118.0(3) . . ?
C021 C00Y C01J 121.5(3) . . ?
O00B C00Z C01G 116.7(3) . . ?
O00B C00Z C01O 124.5(3) . . ?
C01O C00Z C01G 118.8(3) . . ?
N01L N010 C02A 116.7(3) . . ?
N01D N011 C02A 118.8(4) . . ?
O00D C012 C015 115.1(3) . . ?
C013 C012 O00D 124.3(3) . . ?
C013 C012 C015 120.5(3) . . ?
C012 C013 H013 119.7 . . ?
C012 C013 C014 120.7(3) . . ?
C014 C013 H013 119.7 . . ?
C013 C014 C01X 119.6(3) . . ?
C01E C014 C013 118.9(3) . . ?
C01E C014 C01X 121.5(3) . . ?
C012 C015 C01S 118.6(3) . . ?
C018 C015 C012 118.6(3) . . ?
C018 C015 C01S 122.8(3) . . ?
O00G C016 C017 125.1(3) . . ?
C01M C016 O00G 115.4(3) . . ?
C01M C016 C017 119.5(3) . . ?
C016 C017 H017 120.2 . . ?
C016 C017 C01G 119.6(3) . . ?
C01G C017 H017 120.2 . . ?
C015 C018 H018 119.4 . . ?
C015 C018 C01E 121.2(3) . . ?
C01E C018 H018 119.4 . . ?
O00C C019 N00M 111.3(3) . . ?
N00O C019 O00C 121.1(3) . . ?
N00O C019 N00M 127.6(3) . . ?
N026 N01A C01B 116.0(4) . . ?
O00F C01B N01A 112.0(3) . . ?
N00T C01B O00F 121.0(3) . . ?
N00T C01B N01A 126.8(4) . . ?
C01N C01C C02M 120.0(3) . . ?
C01Q C01C C01N 118.6(3) . . ?
C01Q C01C C02M 121.4(3) . . ?
N011 N01D C02W 116.7(4) . . ?
O00E C01E C014 118.8(3) . . ?
O00E C01E C018 121.1(3) . . ?
C014 C01E C018 120.1(3) . . ?
C01Z C01F H01F 119.6 . . ?
C01Z C01F C022 120.8(4) . . ?
C022 C01F H01F 119.6 . . ?
C00Z C01G C017 121.1(3) . . ?
C00Z C01G H01G 119.5 . . ?
C017 C01G H01G 119.5 . . ?
O00I C01H C01Y 116.4(3) . . ?
O00I C01H C02G 123.6(3) . . ?
C02G C01H C01Y 120.0(3) . . ?
C01Q C01I C01W 121.8(3) . . ?
C01Q C01I C027 119.4(3) . . ?
C027 C01I C01W 118.8(3) . . ?
O00D C01J C00Y 112.1(3) . . ?
O00D C01J H01A 109.2 . . ?
O00D C01J H01B 109.2 . . ?
C00Y C01J H01A 109.2 . . ?
C00Y C01J H01B 109.2 . . ?
H01A C01J H01B 107.9 . . ?
C025 C01K H01K 119.7 . . ?
C025 C01K C02B 120.5(4) . . ?
C02B C01K H01K 119.7 . . ?
C02W N01L N010 115.8(4) . . ?
C016 C01M H01M 119.5 . . ?
C016 C01M C01O 120.9(3) . . ?
C01O C01M H01M 119.5 . . ?
C01C C01N H01N 120.0 . . ?
C01R C01N C01C 119.9(3) . . ?
C01R C01N H01N 120.0 . . ?
C00Z C01O C01M 119.9(3) . . ?
C00Z C01O H01O 120.0 . . ?
C01M C01O H01O 120.0 . . ?
C00X C01P C01T 120.4(3) . . ?
C00X C01P C02F 119.2(3) . . ?
C02F C01P C01T 120.2(3) . . ?
C01C C01Q H01Q 119.2 . . ?
C01I C01Q C01C 121.6(3) . . ?
C01I C01Q H01Q 119.2 . . ?
C01N C01R H01R 119.5 . . ?
C01N C01R C027 121.0(4) . . ?
C027 C01R H01R 119.5 . . ?
O00C C01S C015 112.3(3) . . ?
O00C C01S H01C 109.1 . . ?
O00C C01S H01D 109.1 . . ?
C015 C01S H01C 109.1 . . ?
C015 C01S H01D 109.1 . . ?
H01C C01S H01D 107.9 . . ?
O00B C01T C01P 113.4(3) . . ?
O00B C01T H01E 108.9 . . ?
O00B C01T H01H 108.9 . . ?
C01P C01T H01E 108.9 . . ?
C01P C01T H01H 108.9 . . ?
H01E C01T H01H 107.7 . . ?
O00H C01U N00V 112.6(3) . . ?
N00R C01U O00H 120.5(3) . . ?
N00R C01U N00V 126.8(4) . . ?
C028 C01V O00L 114.8(3) . . ?
C02J C01V O00L 124.3(4) . . ?
C02J C01V C028 120.8(4) . . ?
O00E C01W C01I 113.3(3) . . ?
O00E C01W H01I 108.9 . . ?
O00E C01W H01J 108.9 . . ?
C01I C01W H01I 108.9 . . ?
C01I C01W H01J 108.9 . . ?
H01I C01W H01J 107.7 . . ?
O00F C01X C014 110.6(3) . . ?
O00F C01X H01L 109.5 . . ?
O00F C01X H01P 109.5 . . ?
C014 C01X H01L 109.5 . . ?
C014 C01X H01P 109.5 . . ?
H01L C01X H01P 108.1 . . ?
C01H C01Y C02N 119.3(3) . . ?
C02J C01Y C01H 119.2(3) . . ?
C02J C01Y C02N 121.5(3) . . ?
C01F C01Z C02Q 119.1(3) . . ?
C01F C01Z C02Y 121.3(4) . . ?
C02Q C01Z C02Y 119.5(4) . . ?
C02K C020 C02V 118.1(4) . . ?
C02K C020 C032 119.9(4) . . ?
C02V C020 C032 121.8(4) . . ?
C00Y C021 H021 119.7 . . ?
C02U C021 C00Y 120.7(3) . . ?
C02U C021 H021 119.7 . . ?
C01F C022 C02X 121.8(4) . . ?
C029 C022 C01F 119.1(4) . . ?
C029 C022 C02X 119.1(3) . . ?
O00K C023 C025 115.1(3) . . ?
C02H C023 O00K 125.6(4) . . ?
C02H C023 C025 119.4(4) . . ?
C02D C024 C033 121.0(4) . . ?
C02O C024 C02D 119.8(4) . . ?
C02O C024 C033 119.2(4) . . ?
C01K C025 C023 120.3(4) . . ?
C01K C025 H025 119.8 . . ?
C023 C025 H025 119.8 . . ?
N01A N026 C039 117.8(4) . . ?
C01I C027 C01R 119.5(4) . . ?
C01I C027 H027 120.3 . . ?
C01R C027 H027 120.3 . . ?
C01V C028 C02G 118.8(3) . . ?
C01V C028 C036 121.8(4) . . ?
C02G C028 C036 119.4(4) . . ?
C022 C029 H029 120.0 . . ?
C022 C029 C031 120.1(4) . . ?
C031 C029 H029 120.0 . . ?
N010 C02A S004 120.1(3) . . ?
N011 C02A S004 116.7(3) . . ?
N011 C02A N010 123.1(4) . . ?
O00J C02B C01K 116.0(3) . . ?
O00J C02B C02T 124.3(4) . . ?
C01K C02B C02T 119.7(4) . . ?
N00S C02C S001 121.6(3) . . ?
N00S C02C N00U 125.7(4) . . ?
N00U C02C S001 112.7(3) . . ?
C024 C02D H02D 119.3 . . ?
C02E C02D C024 121.3(4) . . ?
C02E C02D H02D 119.3 . . ?
C02D C02E C02Z 117.8(4) . . ?
C02D C02E C030 122.1(4) . . ?
C02Z C02E C030 120.0(4) . . ?
C01P C02F H02L 120.3 . . ?
C02U C02F C01P 119.4(4) . . ?
C02U C02F H02L 120.3 . . ?
C01H C02G C028 120.3(4) . . ?
C01H C02G H02G 119.8 . . ?
C028 C02G H02G 119.8 . . ?
C023 C02H H02H 119.8 . . ?
C023 C02H C02T 120.4(4) . . ?
C02T C02H H02H 119.8 . . ?
N00P C02I S003 121.7(3) . . ?
N00P C02I N00Q 125.6(3) . . ?
N00Q C02I S003 112.6(3) . . ?
C01V C02J C01Y 120.9(4) . . ?
C01V C02J H02J 119.6 . . ?
C01Y C02J H02J 119.6 . . ?
C020 C02K H02K 119.1 . . ?
C020 C02K C02R 121.8(4) . . ?
C02R C02K H02K 119.1 . . ?
C02R C02L C034 123.0(4) . . ?
C035 C02L C02R 118.4(4) . . ?
C035 C02L C034 118.6(4) . . ?
O00G C02M C01C 113.7(3) . . ?
O00G C02M H02M 108.8 . . ?
O00G C02M H02N 108.8 . . ?
C01C C02M H02M 108.8 . . ?
C01C C02M H02N 108.8 . . ?
H02M C02M H02N 107.7 . . ?
O00H C02N C01Y 113.0(3) . . ?
O00H C02N H02A 109.0 . . ?
O00H C02N H02B 109.0 . . ?
C01Y C02N H02A 109.0 . . ?
C01Y C02N H02B 109.0 . . ?
H02A C02N H02B 107.8 . . ?
C024 C02O H02O 120.2 . . ?
C038 C02O C024 119.6(4) . . ?
C038 C02O H02O 120.2 . . ?
C037 C02P C03C 118.1(4) . . ?
C037 C02P C03E 123.4(5) . . ?
C03C C02P C03E 118.5(4) . . ?
C01Z C02Q H02Q 119.8 . . ?
C031 C02Q C01Z 120.4(4) . . ?
C031 C02Q H02Q 119.8 . . ?
C02K C02R H02R 120.0 . . ?
C02L C02R C02K 119.9(4) . . ?
C02L C02R H02R 120.0 . . ?
C03B C02S C03A 121.2(4) . . ?
C03D C02S C03A 120.8(4) . . ?
C03D C02S C03B 117.9(4) . . ?
C02B C02T C02H 119.6(4) . . ?
C02B C02T H02T 120.2 . . ?
C02H C02T H02T 120.2 . . ?
C021 C02U C02F 120.8(4) . . ?
C021 C02U H02U 119.6 . . ?
C02F C02U H02U 119.6 . . ?
C020 C02V H02V 119.8 . . ?
C035 C02V C020 120.3(4) . . ?
C035 C02V H02V 119.8 . . ?
N01D C02W O00N 113.0(4) . . ?
N01L C02W O00N 119.4(4) . . ?
N01L C02W N01D 127.5(4) . . ?
O00I C02X C022 112.1(3) . . ?
O00I C02X H02C 109.2 . . ?
O00I C02X H02E 109.2 . . ?
C022 C02X H02C 109.2 . . ?
C022 C02X H02E 109.2 . . ?
H02C C02X H02E 107.9 . . ?
O00J C02Y C01Z 114.8(3) . . ?
O00J C02Y H02F 108.6 . . ?
O00J C02Y H02I 108.6 . . ?
C01Z C02Y H02F 108.6 . . ?
C01Z C02Y H02I 108.6 . . ?
H02F C02Y H02I 107.5 . . ?
C02E C02Z H02Z 119.8 . . ?
C038 C02Z C02E 120.5(4) . . ?
C038 C02Z H02Z 119.8 . . ?
O00K C030 C02E 114.3(4) . . ?
O00K C030 H03A 108.7 . . ?
O00K C030 H03B 108.7 . . ?
C02E C030 H03A 108.7 . . ?
C02E C030 H03B 108.7 . . ?
H03A C030 H03B 107.6 . . ?
C029 C031 H031 119.8 . . ?
C02Q C031 C029 120.4(4) . . ?
C02Q C031 H031 119.8 . . ?
S001 C032 H03C 108.1 . . ?
S001 C032 H03D 108.1 . . ?
C020 C032 S001 116.6(3) . . ?
C020 C032 H03C 108.1 . . ?
C020 C032 H03D 108.1 . . ?
H03C C032 H03D 107.3 . . ?
O00L C033 C024 111.9(3) . . ?
O00L C033 H03E 109.2 . . ?
O00L C033 H03F 109.2 . . ?
C024 C033 H03E 109.2 . . ?
C024 C033 H03F 109.2 . . ?
H03E C033 H03F 107.9 . . ?
S004 C034 H03G 108.4 . . ?
S004 C034 H03H 108.4 . . ?
C02L C034 S004 115.5(3) . . ?
C02L C034 H03G 108.4 . . ?
C02L C034 H03H 108.4 . . ?
H03G C034 H03H 107.5 . . ?
C02L C035 C02V 121.4(4) . . ?
C02L C035 H035 119.3 . . ?
C02V C035 H035 119.3 . . ?
O00N C036 C028 111.6(3) . . ?
O00N C036 H03I 109.3 . . ?
O00N C036 H03J 109.3 . . ?
C028 C036 H03I 109.3 . . ?
C028 C036 H03J 109.3 . . ?
H03I C036 H03J 108.0 . . ?
C02P C037 H037 120.1 . . ?
C02P C037 C03D 119.7(5) . . ?
C03D C037 H037 120.1 . . ?
C02O C038 C02Z 121.0(4) . . ?
C02O C038 H038 119.5 . . ?
C02Z C038 H038 119.5 . . ?
N00W C039 S007 120.9(4) . . ?
N00W C039 N026 125.5(4) . . ?
N026 C039 S007 113.6(3) . . ?
S003 C03A H03K 108.0 . . ?
S003 C03A H03L 108.0 . . ?
C02S C03A S003 117.2(3) . . ?
C02S C03A H03K 108.0 . . ?
C02S C03A H03L 108.0 . . ?
H03K C03A H03L 107.2 . . ?
C02S C03B H03M 119.7 . . ?
C03C C03B C02S 120.5(5) . . ?
C03C C03B H03M 119.7 . . ?
C02P C03C H03N 119.2 . . ?
C03B C03C C02P 121.6(5) . . ?
C03B C03C H03N 119.2 . . ?
C02S C03D C037 122.2(5) . . ?
C02S C03D H03O 118.9 . . ?
C037 C03D H03O 118.9 . . ?
S007 C03E H03P 107.8 . . ?
S007 C03E H03Q 107.8 . . ?
C02P C03E S007 118.2(4) . . ?
C02P C03E H03P 107.8 . . ?
C02P C03E H03Q 107.8 . . ?
H03P C03E H03Q 107.1 . . ?
Cl5 C03F H03V 109.1 . . ?
Cl5 C03F H03W 109.1 . . ?
H03V C03F H03W 107.8 . . ?
C03G C03F Cl5 112.4(4) . . ?
C03G C03F H03V 109.1 . . ?
C03G C03F H03W 109.1 . . ?
Cl4 C03G H03X 108.6 . . ?
Cl4 C03G H03Y 108.6 . . ?
C03F C03G Cl4 114.6(4) . . ?
C03F C03G H03X 108.6 . . ?
C03F C03G H03Y 108.6 . . ?
H03X C03G H03Y 107.6 . . ?
Cl2 C03H H03R 111.1 . . ?
Cl2 C03H H03S 111.1 . . ?
H03R C03H H03S 109.1 . . ?
C03I C03H Cl2 103.4(5) . . ?
C03I C03H H03R 111.1 . . ?
C03I C03H H03S 111.1 . . ?
Cl3 C03I H03T 110.9 . . ?
Cl3 C03I H03U 110.9 . . ?
C03H C03I Cl3 104.4(5) . . ?
C03H C03I H03T 110.9 . . ?
C03H C03I H03U 110.9 . . ?
H03T C03I H03U 108.9 . . ?

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
Cl5 C03F C03G Cl4 57.1(6) . . . . ?
Cl2 C03H C03I Cl3 179.7(3) . . . . ?
O00B C00Z C01G C017 178.1(3) . . . . ?
O00B C00Z C01O C01M -176.1(3) . . . . ?
O00D C012 C013 C014 173.9(3) . . . . ?
O00D C012 C015 C018 -176.3(3) . . . . ?
O00D C012 C015 C01S 3.3(5) . . . . ?
O00G C016 C017 C01G -176.5(3) . . . . ?
O00G C016 C01M C01O 178.6(3) . . . . ?
O00I C01H C01Y C02J -178.0(3) . . . . ?
O00I C01H C01Y C02N 1.9(5) . . . . ?
O00I C01H C02G C028 178.9(4) . . . . ?
O00J C02B C02T C02H 178.8(3) . . . . ?
O00K C023 C025 C01K 179.0(3) . . . . ?
O00K C023 C02H C02T -179.8(3) . . . . ?
O00L C01V C028 C02G 175.6(3) . . . . ?
O00L C01V C028 C036 -3.6(5) . . . . ?
O00L C01V C02J C01Y -174.2(3) . . . . ?
N00M N00Q C02I S003 -178.6(2) . . . . ?
N00M N00Q C02I N00P 2.9(5) . . . . ?
N00O N00P C02I S003 179.2(2) . . . . ?
N00O N00P C02I N00Q -2.3(5) . . . . ?
N00P N00O C019 O00C -177.4(3) . . . . ?
N00P N00O C019 N00M 3.1(5) . . . . ?
N00Q N00M C019 O00C 177.9(3) . . . . ?
N00Q N00M C019 N00O -2.6(5) . . . . ?
N00R N00S C02C S001 178.5(3) . . . . ?
N00R N00S C02C N00U 1.2(5) . . . . ?
N00S N00R C01U O00H -177.1(3) . . . . ?
N00S N00R C01U N00V -0.6(5) . . . . ?
N00T N00W C039 S007 179.9(3) . . . . ?
N00T N00W C039 N026 -3.1(6) . . . . ?
N00U N00V C01U O00H 178.2(3) . . . . ?
N00U N00V C01U N00R 1.5(5) . . . . ?
N00V N00U C02C S001 -177.8(3) . . . . ?
N00V N00U C02C N00S -0.4(6) . . . . ?
N00W N00T C01B O00F 178.6(3) . . . . ?
N00W N00T C01B N01A 3.5(6) . . . . ?
C00X C00Y C01J O00D 33.1(4) . . . . ?
C00X C00Y C021 C02U -1.2(5) . . . . ?
C00X C01P C01T O00B -30.5(4) . . . . ?
C00X C01P C02F C02U 0.6(5) . . . . ?
C00Y C00X C01P C01T -177.6(3) . . . . ?
C00Y C00X C01P C02F -2.4(5) . . . . ?
C00Y C021 C02U C02F -0.4(6) . . . . ?
C00Z O00B C01T C01P -81.2(4) . . . . ?
N010 N01L C02W O00N -172.5(3) . . . . ?
N010 N01L C02W N01D 9.3(6) . . . . ?
N011 N01D C02W O00N 172.7(3) . . . . ?
N011 N01D C02W N01L -9.0(6) . . . . ?
C012 O00D C01J C00Y 65.0(4) . . . . ?
C012 C013 C014 C01E 1.2(5) . . . . ?
C012 C013 C014 C01X -177.1(3) . . . . ?
C012 C015 C018 C01E 2.7(5) . . . . ?
C012 C015 C01S O00C 174.6(3) . . . . ?
C013 C012 C015 C018 -0.3(5) . . . . ?
C013 C012 C015 C01S 179.3(3) . . . . ?
C013 C014 C01E O00E -179.4(3) . . . . ?
C013 C014 C01E C018 1.2(5) . . . . ?
C013 C014 C01X O00F 58.7(4) . . . . ?
C015 C012 C013 C014 -1.7(5) . . . . ?
C015 C018 C01E O00E 177.4(3) . . . . ?
C015 C018 C01E C014 -3.2(5) . . . . ?
C016 O00G C02M C01C -78.0(4) . . . . ?
C016 C017 C01G C00Z -1.6(5) . . . . ?
C016 C01M C01O C00Z -2.6(5) . . . . ?
C017 C016 C01M C01O -1.0(5) . . . . ?
C018 C015 C01S O00C -5.8(5) . . . . ?
C019 O00C C01S C015 73.1(4) . . . . ?
C019 N00M N00Q C02I -0.5(4) . . . . ?
C019 N00O N00P C02I -0.6(4) . . . . ?
N01A N026 C039 S007 -179.8(4) . . . . ?
N01A N026 C039 N00W 3.0(7) . . . . ?
C01B O00F C01X C014 81.9(4) . . . . ?
C01B N00T N00W C039 -0.1(5) . . . . ?
C01B N01A N026 C039 0.3(6) . . . . ?
C01C C01N C01R C027 0.8(6) . . . . ?
N01D N011 C02A S004 -173.5(3) . . . . ?
N01D N011 C02A N010 9.7(6) . . . . ?
C01E O00E C01W C01I 97.4(3) . . . . ?
C01E C014 C01X O00F -119.5(4) . . . . ?
C01F C01Z C02Q C031 -0.5(6) . . . . ?
C01F C01Z C02Y O00J -19.9(5) . . . . ?
C01F C022 C029 C031 -0.5(6) . . . . ?
C01F C022 C02X O00I 108.6(4) . . . . ?
C01G C00Z C01O C01M 4.0(5) . . . . ?
C01H O00I C02X C022 -88.7(4) . . . . ?
C01H C01Y C02J C01V -1.5(6) . . . . ?
C01H C01Y C02N O00H 156.0(3) . . . . ?
C01J O00D C012 C013 37.0(5) . . . . ?
C01J O00D C012 C015 -147.1(3) . . . . ?
C01J C00Y C021 C02U -178.3(4) . . . . ?
C01K C02B C02T C02H -1.7(5) . . . . ?
N01L N010 C02A S004 174.1(3) . . . . ?
N01L N010 C02A N011 -9.1(6) . . . . ?
C01M C016 C017 C01G 3.1(5) . . . . ?
C01N C01C C01Q C01I -1.4(5) . . . . ?
C01N C01C C02M O00G 174.7(3) . . . . ?
C01N C01R C027 C01I -1.4(6) . . . . ?
C01O C00Z C01G C017 -1.9(5) . . . . ?
C01P C00X C00Y C01J 179.7(3) . . . . ?
C01P C00X C00Y C021 2.6(5) . . . . ?
C01P C02F C02U C021 0.7(6) . . . . ?
C01Q C01C C01N C01R 0.6(5) . . . . ?
C01Q C01C C02M O00G -7.6(5) . . . . ?
C01Q C01I C01W O00E 3.8(5) . . . . ?
C01Q C01I C027 C01R 0.6(5) . . . . ?
C01S O00C C019 N00M -170.6(3) . . . . ?
C01S O00C C019 N00O 9.9(4) . . . . ?
C01S C015 C018 C01E -176.9(3) . . . . ?
C01T O00B C00Z C01G -173.2(3) . . . . ?
C01T O00B C00Z C01O 6.8(5) . . . . ?
C01T C01P C02F C02U 175.9(3) . . . . ?
C01U O00H C02N C01Y -77.3(4) . . . . ?
C01U N00R N00S C02C -0.7(5) . . . . ?
C01V O00L C033 C024 -66.3(4) . . . . ?
C01V C028 C02G C01H -0.5(6) . . . . ?
C01V C028 C036 O00N 148.1(4) . . . . ?
C01W O00E C01E C014 133.7(3) . . . . ?
C01W O00E C01E C018 -46.8(4) . . . . ?
C01W C01I C01Q C01C 178.2(3) . . . . ?
C01W C01I C027 C01R -176.9(3) . . . . ?
C01X O00F C01B N00T 1.1(5) . . . . ?
C01X O00F C01B N01A 176.9(3) . . . . ?
C01X C014 C01E O00E -1.1(5) . . . . ?
C01X C014 C01E C018 179.5(3) . . . . ?
C01Y C01H C02G C028 0.7(6) . . . . ?
C01Z C01F C022 C029 1.3(5) . . . . ?
C01Z C01F C022 C02X -179.0(3) . . . . ?
C01Z C02Q C031 C029 1.3(6) . . . . ?
C020 C02K C02R C02L -0.8(7) . . . . ?
C020 C02V C035 C02L -1.2(7) . . . . ?
C021 C00Y C01J O00D -149.9(3) . . . . ?
C022 C01F C01Z C02Q -0.8(6) . . . . ?
C022 C01F C01Z C02Y -176.7(3) . . . . ?
C022 C029 C031 C02Q -0.8(6) . . . . ?
C023 O00K C030 C02E 75.2(5) . . . . ?
C023 C02H C02T C02B 1.2(5) . . . . ?
C024 C02D C02E C02Z -0.5(6) . . . . ?
C024 C02D C02E C030 176.3(4) . . . . ?
C024 C02O C038 C02Z 1.2(7) . . . . ?
C025 C01K C02B O00J -179.5(3) . . . . ?
C025 C01K C02B C02T 0.9(5) . . . . ?
C025 C023 C02H C02T 0.0(5) . . . . ?
N026 N01A C01B O00F -179.0(4) . . . . ?
N026 N01A C01B N00T -3.6(6) . . . . ?
C027 C01I C01Q C01C 0.8(5) . . . . ?
C027 C01I C01W O00E -178.7(3) . . . . ?
C028 C01V C02J C01Y 1.7(6) . . . . ?
C029 C022 C02X O00I -71.8(4) . . . . ?
C02A S004 C034 C02L 74.8(3) . . . . ?
C02A N010 N01L C02W 0.0(5) . . . . ?
C02A N011 N01D C02W -0.9(5) . . . . ?
C02B O00J C02Y C01Z -85.1(4) . . . . ?
C02B C01K C025 C023 0.3(5) . . . . ?
C02C S001 C032 C020 72.7(3) . . . . ?
C02C N00U N00V C01U -0.9(5) . . . . ?
C02D C024 C02O C038 -0.2(6) . . . . ?
C02D C024 C033 O00L -53.3(5) . . . . ?
C02D C02E C02Z C038 1.5(7) . . . . ?
C02D C02E C030 O00K 32.1(6) . . . . ?
C02E C02Z C038 C02O -1.9(7) . . . . ?
C02F C01P C01T O00B 154.3(3) . . . . ?
C02G C01H C01Y C02J 0.3(6) . . . . ?
C02G C01H C01Y C02N -179.8(4) . . . . ?
C02G C028 C036 O00N -31.1(5) . . . . ?
C02H C023 C025 C01K -0.8(5) . . . . ?
C02I S003 C03A C02S -78.9(4) . . . . ?
C02J C01V C028 C02G -0.7(6) . . . . ?
C02J C01V C028 C036 -179.9(4) . . . . ?
C02J C01Y C02N O00H -24.1(5) . . . . ?
C02K C020 C02V C035 2.1(6) . . . . ?
C02K C020 C032 S001 -139.6(4) . . . . ?
C02M O00G C016 C017 -2.4(5) . . . . ?
C02M O00G C016 C01M 177.9(3) . . . . ?
C02M C01C C01N C01R 178.4(3) . . . . ?
C02M C01C C01Q C01I -179.2(3) . . . . ?
C02N O00H C01U N00R 3.5(5) . . . . ?
C02N O00H C01U N00V -173.5(3) . . . . ?
C02N C01Y C02J C01V 178.6(4) . . . . ?
C02O C024 C02D C02E -0.1(6) . . . . ?
C02O C024 C033 O00L 128.1(4) . . . . ?
C02P C037 C03D C02S 1.3(8) . . . . ?
C02Q C01Z C02Y O00J 164.2(4) . . . . ?
C02R C02L C034 S004 8.2(5) . . . . ?
C02R C02L C035 C02V -0.7(6) . . . . ?
C02S C03B C03C C02P -0.9(8) . . . . ?
C02V C020 C02K C02R -1.1(6) . . . . ?
C02V C020 C032 S001 44.6(5) . . . . ?
C02W O00N C036 C028 -72.1(4) . . . . ?
C02X O00I C01H C01Y -174.6(3) . . . . ?
C02X O00I C01H C02G 7.2(6) . . . . ?
C02X C022 C029 C031 179.8(4) . . . . ?
C02Y O00J C02B C01K -172.7(3) . . . . ?
C02Y O00J C02B C02T 6.9(5) . . . . ?
C02Y C01Z C02Q C031 175.5(4) . . . . ?
C02Z C02E C030 O00K -151.1(4) . . . . ?
C030 O00K C023 C025 -174.0(3) . . . . ?
C030 O00K C023 C02H 5.8(5) . . . . ?
C030 C02E C02Z C038 -175.4(4) . . . . ?
C032 S001 C02C N00S -1.6(4) . . . . ?
C032 S001 C02C N00U 176.0(3) . . . . ?
C032 C020 C02K C02R -177.0(4) . . . . ?
C032 C020 C02V C035 177.9(4) . . . . ?
C033 O00L C01V C028 138.8(4) . . . . ?
C033 O00L C01V C02J -45.0(5) . . . . ?
C033 C024 C02D C02E -178.7(4) . . . . ?
C033 C024 C02O C038 178.4(4) . . . . ?
C034 S004 C02A N010 6.0(4) . . . . ?
C034 S004 C02A N011 -171.0(3) . . . . ?
C034 C02L C02R C02K -179.9(4) . . . . ?
C034 C02L C035 C02V -179.2(4) . . . . ?
C035 C02L C02R C02K 1.7(6) . . . . ?
C035 C02L C034 S004 -173.4(3) . . . . ?
C036 O00N C02W N01D 172.3(3) . . . . ?
C036 O00N C02W N01L -6.2(5) . . . . ?
C036 C028 C02G C01H 178.7(4) . . . . ?
C037 C02P C03C C03B 0.3(8) . . . . ?
C037 C02P C03E S007 -11.0(6) . . . . ?
C039 S007 C03E C02P -70.6(4) . . . . ?
C03A S003 C02I N00P 0.0(3) . . . . ?
C03A S003 C02I N00Q -178.6(3) . . . . ?
C03A C02S C03B C03C -173.4(5) . . . . ?
C03A C02S C03D C037 173.2(4) . . . . ?
C03B C02S C03A S003 -54.5(5) . . . . ?
C03B C02S C03D C037 -1.9(7) . . . . ?
C03C C02P C037 C03D -0.4(7) . . . . ?
C03C C02P C03E S007 171.0(4) . . . . ?
C03D C02S C03A S003 130.6(4) . . . . ?
C03D C02S C03B C03C 1.7(7) . . . . ?
C03E S007 C039 N00W -3.1(4) . . . . ?
C03E S007 C039 N026 179.6(4) . . . . ?
C03E C02P C037 C03D -178.4(4) . . . . ?
C03E C02P C03C C03B 178.4(5) . . . . ?

_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 3.394
_oxdiff_exptl_absorpt_empirical_full_min 0.371
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gsy-10c-ttf-acetone-hex_auto
_database_code_depnum_ccdc_archive 'CCDC 2261289'
loop_
_audit_author_name
_audit_author_address
'Mei-Xiang Wang'
;Tsinghua University
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_audit_creation_date             2023-03-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C6 H4 S4), C42 H34 N8 O6 S2, C H2 Cl0.5'
_chemical_formula_sum            'C61 H48 Cl0.50 N8 O6 S14'
_chemical_formula_weight         1455.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
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'
Cl Cl 0.3639 0.7018 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7566(3)
_cell_length_b                   14.5509(3)
_cell_length_c                   18.1357(4)
_cell_angle_alpha                83.2409(18)
_cell_angle_beta                 87.432(2)
_cell_angle_gamma                63.772(2)
_cell_volume                     3233.74(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24601
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      77.6350
_cell_measurement_theta_min      2.3830
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.081
_exptl_absorpt_coefficient_mu    5.036
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1501
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44015
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.175
_diffrn_reflns_theta_min         2.453
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00 115.00   0.50    0.21    --   48.14-158.00 143.00  128
  2  ω     94.00 132.00   0.50    0.82    --  106.93-158.00 143.00   76
  3  ω     35.00 110.00   0.50    0.82    --  106.93-125.00 150.00  150
  4  ω     82.00 108.00   0.50    0.82    --  106.93-125.00   0.00   52
  5  ω     36.00  61.00   0.50    0.82    --  106.93-125.00   0.00   50
  6  ω     48.00 108.00   0.50    0.82    --  106.93-107.00 -38.39  120
  7  ω     44.00 109.00   0.50    0.82    --  106.93-119.00 -62.00  130
  8  ω     78.00 111.00   0.50    0.82    --  106.93-125.00-120.00   66
  9  ω     55.00  84.00   0.50    0.82    --  106.93 -99.00-180.00   58
 10  ω     21.00  91.00   0.50    0.21    --   48.14-119.00 -62.00  140
 11  ω     39.00 105.00   0.50    0.82    --  106.93 -99.00  60.00  132
 12  ω     36.00  89.00   0.50    0.82    --  106.93 -99.00 150.00  106
 13  ω    -24.00  28.00   0.50    0.21    --   48.14 -19.00  30.00  104
 14  ω     35.00  66.00   0.50    0.82    --  106.93 -57.00 150.00   62
 15  ω     42.00  68.00   0.50    0.82    --  106.93 -57.00 120.00   52
 16  ω     35.00  67.00   0.50    0.82    --  106.93 -57.00 -30.00   64
 17  ω     40.00 106.00   0.50    0.82    --  106.93 -77.00 -60.00  132
 18  ω     39.00  65.00   0.50    0.82    --  106.93 -57.00-180.00   52
 19  ω    -24.00  43.00   0.50    0.21    --   48.14 -38.00-180.00  134
 20  ω     53.00 119.00   0.50    0.21    --   48.14  57.00 -30.00  132
 21  ω    126.00 155.00   0.50    0.82    --  106.93 125.00-120.00   58
 22  ω     96.00 177.00   0.50    0.82    --  106.93  38.00  90.00  162
 23  ω    104.00 177.00   0.50    0.82    --  106.93  19.00 120.00  146
 24  ω     64.00  89.00   0.50    0.21    --   48.14 158.00 176.00   50
 25  ω     76.00 109.00   0.50    0.82    --  106.93 158.00 176.00   66
 26  ω    106.00 131.00   0.50    0.82    --  106.93 119.00  22.00   50
 27  ω     85.00 110.00   0.50    0.82    --  106.93 125.00-120.00   50
 28  ω   -127.00-100.00   0.50    0.82    -- -104.00-119.00 -62.00   54
 29  ω   -120.00 -76.00   0.50    0.21    --  -48.14-125.00   0.00   88
 30  ω   -110.00 -79.00   0.50    0.21    --  -48.14-125.00  30.00   62
 31  ω    -84.00 -57.00   0.50    0.21    --  -48.14-158.00 143.00   54
 32  ω   -130.00-105.00   0.50    0.82    -- -104.00-158.00 143.00   50
 33  ω   -174.00 -92.00   0.50    0.82    -- -104.00 -57.00  30.00  164
 34  ω   -127.00 -97.00   0.50    0.82    -- -104.00 -38.00   0.00   60
 35  ω   -174.00-133.00   0.50    0.82    -- -104.00 -38.00   0.00   82
 36  ω   -124.00 -96.00   0.50    0.82    -- -104.00 -38.00-150.00   56
 37  ω   -166.00-140.00   0.50    0.82    -- -104.00 -38.00-150.00   52
 38  ω   -172.00 -94.00   0.50    0.82    -- -104.00 -19.00-120.00  156
 39  ω    -24.00  25.00   0.50    0.21    --  -48.14  19.00-150.00   98
 40  ω    -61.00 -36.00   0.50    0.82    -- -104.00  57.00 -30.00   50
 41  ω    -59.00 -32.00   0.50    0.82    -- -104.00  57.00   0.00   54
 42  ω    -64.00 -39.00   0.50    0.82    -- -104.00  57.00  30.00   50
 43  ω    -64.00 -32.00   0.50    0.82    -- -104.00  57.00  60.00   64
 44  ω    -64.00 -39.00   0.50    0.82    -- -104.00  57.00 120.00   50
 45  ω    -75.00 -50.00   0.50    0.21    --  -48.14 119.00  22.00   50
 46  ω   -107.00 -62.00   0.50    0.82    -- -104.00 119.00  22.00   90
 47  ω    -58.00 -33.00   0.50    0.82    -- -104.00 119.00  22.00   50
 48  ω   -120.00 -34.00   0.50    0.82    -- -104.00 137.00 159.54  172
 49  ω   -133.00 -70.00   0.50    0.82    -- -104.00 158.00 176.00  126
 50  ω    -85.00 -58.00   0.50    0.21    --  -48.14 158.00 176.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0470052000
_diffrn_orient_matrix_UB_12      0.0314216000
_diffrn_orient_matrix_UB_13      -0.0795066000
_diffrn_orient_matrix_UB_21      -0.1090963000
_diffrn_orient_matrix_UB_22      0.0060227000
_diffrn_orient_matrix_UB_23      0.0297416000
_diffrn_orient_matrix_UB_31      -0.0383988000
_diffrn_orient_matrix_UB_32      0.1143445000
_diffrn_orient_matrix_UB_33      0.0105783000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11087
_reflns_number_total             13170
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_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)'
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         13170
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      1.085
_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)+(0.1614P)²+1.5069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2201
_refine_ls_wR_factor_ref         0.2322
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C2-C7
 1.35 with sigma of 0.02
 S3-C12
 1.73 with sigma of 0.02
 C7-S6
 1.78 with sigma of 0.02
 S4-C5
 1.73 with sigma of 0.02
 C7-S4
 1.78 with sigma of 0.02
 S1-C15
 1.73 with sigma of 0.02
 C2-S1
 1.78 with sigma of 0.02
 C2-S3
 1.78 with sigma of 0.02
 C15-C12
 1.35 with sigma of 0.02
 C10-C5
 1.35 with sigma of 0.02
 C10-S6
 1.75 with sigma of 0.02
 C10A-C5A
 1.35 with sigma of 0.02
 S3A-C12A
 1.75 with sigma of 0.02
 C2A-S1A
 1.75 with sigma of 0.02
 S4A-C5A
 1.75 with sigma of 0.02
 C15A-C12A
 1.35 with sigma of 0.02
 C10A-S6A
 1.75 with sigma of 0.02
 C2A-S3A
 1.75 with sigma of 0.02
 S6A-C7A
 1.75 with sigma of 0.02
 C15A-S1A
 1.75 with sigma of 0.02
 C7A-S4A
 1.75 with sigma of 0.02
 C2A-C7A
 1.35 with sigma of 0.02
 Cl1-C1
 1.75 with sigma of 0.01
 C1_$1-C1
 1.55 with sigma of 0.01
3. Rigid bond restraints
 C2, S1, C15, S3, C7, C12, S4A, S1A, C7A, C2A, C12A, C15A, S4, S6, S6A, S3A,
 C5A, C5, C10, C10A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, Cl1, C1A, C1, C1A, Cl1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
5. Others
 Sof(S6A)=Sof(S4A)=Sof(S3A)=Sof(S1A)=Sof(C7A)=Sof(C2A)=Sof(C12A)=Sof(H12A)=
 Sof(C15A)=Sof(H15A)=Sof(C5A)=Sof(H5A)=Sof(C10A)=Sof(H10A)=1-FVAR(1)
 Sof(S1)=Sof(S3)=Sof(C2)=Sof(S4)=Sof(C7)=Sof(S6)=Sof(C5)=Sof(H5)=Sof(C12)=
 Sof(H12)=Sof(C15)=Sof(H15)=Sof(C10)=Sof(H10)=FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=1-FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=FVAR(2)
 Fixed Sof: Cl1(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B), C38(H38A,H38B), C48(H48A,H48B), C23(H23A,H23B), C61(H61A,
 H61B), C27(H27A,H27B), C54(H54A,H54B), C34(H34A,H34B), C1(H1A,H1B), C1A(H1AA,
 H1AB)
6.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C44(H44), C60(H60), C36(H36), C59(H59), C25(H25), C18(H18),
 C57(H57), C19(H19), C56(H56), C78(H78), C77(H77), C8(H8), C71(H71), C9(H9),
 C13(H13), C4(H4), C14(H14), C73(H73), C3(H3), C72(H72), C31(H31), C74(H74),
 C30(H30), C76(H76), C75(H75), C5(H5), C12(H12), C15(H15), C10(H10), C12A(H12A),
  C15A(H15A), C5A(H5A), C10A(H10A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
S7 S 0.47759(7) 0.77481(7) 0.91524(4) 0.0427(2) Uani 1 1 d . . . . .
S20 S 0.24894(7) 0.39188(7) 0.82163(5) 0.0445(2) Uani 1 1 d . . . . .
S5 S 0.30169(8) 1.01522(7) 0.87630(5) 0.0447(2) Uani 1 1 d . . . . .
S15 S -0.09645(7) 0.55165(7) 0.87594(5) 0.0471(2) Uani 1 1 d . . . . .
S12 S 0.07979(7) 0.35103(7) 0.93431(5) 0.0450(2) Uani 1 1 d . . . . .
S17 S 0.07456(7) 0.59480(7) 0.76407(5) 0.0451(2) Uani 1 1 d . . . . .
S62 S 0.17119(7) 0.82465(7) 0.85074(5) 0.0473(2) Uani 1 1 d . . . . .
S53 S 0.07192(7) 0.62096(8) 0.52035(5) 0.0485(2) Uani 1 1 d . . . . .
S10 S 0.56317(8) 0.77671(7) 0.76208(5) 0.0499(2) Uani 1 1 d . . . . .
S2 S 0.39673(8) 1.01895(8) 0.72711(5) 0.0504(2) Uani 1 1 d . . . . .
O69 O 0.48445(19) 0.42371(17) 0.94096(12) 0.0400(5) Uani 1 1 d . . . . .
O39 O 0.60408(18) 0.37379(18) 0.62521(12) 0.0384(5) Uani 1 1 d . . . . .
O2 O 0.49583(18) 0.23416(18) 0.89932(12) 0.0390(5) Uani 1 1 d . . . . .
O46 O 0.4116(2) 0.2399(2) 0.62154(14) 0.0446(5) Uani 1 1 d . . . . .
O28 O 0.8672(2) 0.1066(2) 0.96483(14) 0.0532(7) Uani 1 1 d . . . . .
O33 O 0.9741(2) 0.2743(2) 0.70088(16) 0.0580(7) Uani 1 1 d . . . . .
N67 N 0.4303(2) 0.5630(2) 0.85010(14) 0.0343(5) Uani 1 1 d . . . . .
N68 N 0.3561(2) 0.6577(2) 0.82846(14) 0.0362(5) Uani 1 1 d . . . . .
N65 N 0.3218(2) 0.5544(2) 0.95515(15) 0.0412(6) Uani 1 1 d . . . . .
N49 N 0.3630(2) 0.4096(2) 0.57709(15) 0.0398(6) Uani 1 1 d . . . . .
N51 N 0.2824(2) 0.5010(2) 0.55232(15) 0.0428(6) Uani 1 1 d . . . . .
N64 N 0.2480(2) 0.6481(2) 0.93297(16) 0.0413(6) Uani 1 1 d . . . . .
N50 N 0.2345(3) 0.3410(3) 0.60327(17) 0.0492(7) Uani 1 1 d . . . . .
C41 C 0.5873(2) 0.3765(2) 0.75901(16) 0.0325(6) Uani 1 1 d . . . . .
H41 H 0.613031 0.427528 0.756903 0.039 Uiso 1 1 calc R U . . .
C40 C 0.5754(2) 0.3407(2) 0.69349(16) 0.0333(6) Uani 1 1 d . . . . .
C42 C 0.5620(2) 0.3384(2) 0.82745(16) 0.0314(6) Uani 1 1 d . . . . .
C66 C 0.4120(3) 0.5168(2) 0.91323(16) 0.0356(6) Uani 1 1 d . . . . .
N52 N 0.1557(3) 0.4305(3) 0.57966(17) 0.0491(7) Uani 1 1 d . . . . .
C43 C 0.5384(2) 0.2662(2) 0.69640(17) 0.0352(6) Uani 1 1 d . . . . .
C47 C 0.3361(3) 0.3349(3) 0.59909(17) 0.0407(7) Uani 1 1 d . . . . .
C63 C 0.2685(3) 0.6976(3) 0.87149(17) 0.0380(7) Uani 1 1 d . . . . .
C21 C 0.5245(2) 0.2637(2) 0.83047(17) 0.0333(6) Uani 1 1 d . . . . .
C44 C 0.5138(2) 0.2269(2) 0.76522(18) 0.0366(6) Uani 1 1 d . . . . .
H44 H 0.489762 0.174706 0.767399 0.044 Uiso 1 1 calc R U . . .
C60 C 0.2828(3) 0.7632(3) 0.6507(2) 0.0427(7) Uani 1 1 d . . . . .
H60 H 0.354629 0.751038 0.661805 0.051 Uiso 1 1 calc R U . . .
C37 C 0.6679(3) 0.5079(3) 0.62862(17) 0.0399(7) Uani 1 1 d . . . . .
C55 C 0.1982(3) 0.8170(2) 0.69674(18) 0.0411(7) Uani 1 1 d . . . . .
C36 C 0.7690(3) 0.4328(3) 0.65483(17) 0.0402(7) Uani 1 1 d . . . . .
H36 H 0.781010 0.362916 0.663812 0.048 Uiso 1 1 calc R U . . .
C59 C 0.2620(3) 0.7268(3) 0.58773(19) 0.0431(7) Uani 1 1 d . . . . .
H59 H 0.320154 0.689920 0.556427 0.052 Uiso 1 1 calc R U . . .
C11 C 0.0416(3) 0.4635(3) 0.87147(19) 0.0404(7) Uani 1 1 d . . . . .
C70 C 0.5823(3) 0.3735(3) 0.89780(17) 0.0370(6) Uani 1 1 d . . . . .
H70A H 0.635534 0.313011 0.928949 0.044 Uiso 1 1 calc R U . . .
H70B H 0.614525 0.421994 0.884750 0.044 Uiso 1 1 calc R U . . .
C38 C 0.5768(3) 0.4818(3) 0.61196(19) 0.0426(7) Uani 1 1 d . . . . .
H38A H 0.513714 0.520013 0.642899 0.051 Uiso 1 1 calc R U . . .
H38B H 0.554756 0.505872 0.559293 0.051 Uiso 1 1 calc R U . . .
C58 C 0.1583(3) 0.7439(3) 0.57073(18) 0.0435(7) Uani 1 1 d . . . . .
C25 C 0.6940(3) 0.0636(3) 0.93611(17) 0.0386(7) Uani 1 1 d . . . . .
H25 H 0.683924 0.131354 0.941699 0.046 Uiso 1 1 calc R U . . .
C35 C 0.8517(3) 0.4580(3) 0.66795(19) 0.0457(8) Uani 1 1 d . . . . .
C45 C 0.1825(3) 0.5075(3) 0.55364(17) 0.0420(7) Uani 1 1 d . . . . .
C18 C 0.2062(3) 0.5639(3) 0.73414(19) 0.0424(7) Uani 1 1 d . . . . .
H18 H 0.221756 0.610844 0.700528 0.051 Uiso 1 1 calc R U . . .
C48 C 0.5228(3) 0.2257(3) 0.62693(19) 0.0426(7) Uani 1 1 d . . . . .
H48A H 0.539852 0.262650 0.582713 0.051 Uiso 1 1 calc R U . . .
H48B H 0.573179 0.151505 0.628142 0.051 Uiso 1 1 calc R U . . .
C16 C 0.1113(3) 0.4817(3) 0.82535(19) 0.0398(7) Uani 1 1 d . . . . .
C57 C 0.0740(3) 0.7974(3) 0.6182(2) 0.0470(8) Uani 1 1 d . . . . .
H57 H 0.002284 0.808515 0.607964 0.056 Uiso 1 1 calc R U . . .
C19 C 0.2850(3) 0.4723(3) 0.75977(19) 0.0405(7) Uani 1 1 d . . . . .
H19 H 0.358010 0.451815 0.744713 0.049 Uiso 1 1 calc R U . . .
C23 C 0.4933(3) 0.1366(3) 0.9113(2) 0.0460(8) Uani 1 1 d . . . . .
H23A H 0.454824 0.128983 0.869285 0.055 Uiso 1 1 calc R U . . .
H23B H 0.452201 0.133909 0.957098 0.055 Uiso 1 1 calc R U . . .
C56 C 0.0943(3) 0.8340(3) 0.6796(2) 0.0458(8) Uani 1 1 d . . . . .
H56 H 0.035941 0.871477 0.710624 0.055 Uiso 1 1 calc R U . . .
C29 C 0.8929(3) 0.1447(3) 0.8966(2) 0.0500(9) Uani 1 1 d . . . . .
C26 C 0.7961(3) -0.0166(3) 0.94566(19) 0.0490(8) Uani 1 1 d . . . . .
C61 C 0.2200(3) 0.8609(3) 0.7621(2) 0.0471(8) Uani 1 1 d . . . . .
H61A H 0.185381 0.937024 0.752177 0.057 Uiso 1 1 calc R U . . .
H61B H 0.299119 0.837648 0.766160 0.057 Uiso 1 1 calc R U . . .
C28 C 0.3991(3) 0.9457(3) 0.81249(18) 0.0426(7) Uani 1 1 d . . . . .
C78 C 0.8713(3) 0.2469(4) 0.8902(2) 0.0509(9) Uani 1 1 d . . . . .
H78 H 0.839219 0.285842 0.930714 0.061 Uiso 1 1 calc R U . . .
C6 C 0.4696(3) 0.8464(3) 0.82806(18) 0.0419(7) Uani 1 1 d . . . . .
C77 C 0.8955(3) 0.2947(3) 0.8258(2) 0.0499(8) Uani 1 1 d . . . . .
H77 H 0.879253 0.365744 0.822019 0.060 Uiso 1 1 calc R U . . .
C8 C 0.5877(3) 0.6633(3) 0.8913(2) 0.0461(8) Uani 1 1 d . . . . .
H8 H 0.619851 0.603922 0.926268 0.055 Uiso 1 1 calc R U . . .
C71 C 0.6510(3) 0.6095(3) 0.6148(2) 0.0492(8) Uani 1 1 d . . . . .
H71 H 0.582896 0.661190 0.596181 0.059 Uiso 1 1 calc R U . . .
C9 C 0.6248(3) 0.6645(3) 0.8225(2) 0.0479(8) Uani 1 1 d . . . . .
H9 H 0.683736 0.605337 0.806611 0.057 Uiso 1 1 calc R U . . .
C24 C 0.6048(3) 0.0486(3) 0.9185(2) 0.0472(8) Uani 1 1 d . . . . .
C27 C 0.8874(3) 0.0011(3) 0.9748(2) 0.0568(10) Uani 1 1 d . . . . .
H27A H 0.898282 -0.023917 1.028324 0.068 Uiso 1 1 calc R U . . .
H27B H 0.955115 -0.039927 0.948878 0.068 Uiso 1 1 calc R U . . .
C32 C 0.9436(3) 0.2374(3) 0.7672(2) 0.0544(10) Uani 1 1 d . . . . .
C13 C -0.0422(3) 0.3970(3) 0.9829(2) 0.0469(8) Uani 1 1 d . . . . .
H13 H -0.051563 0.359033 1.026604 0.056 Uiso 1 1 calc R U . . .
C4 C 0.2447(3) 1.1287(3) 0.8162(2) 0.0508(8) Uani 1 1 d . . . . .
H4 H 0.184528 1.187802 0.830954 0.061 Uiso 1 1 calc R U . . .
C54 C 0.1346(3) 0.7080(3) 0.5020(2) 0.0508(9) Uani 1 1 d . . . . .
H54A H 0.203243 0.672922 0.475158 0.061 Uiso 1 1 calc R U . . .
H54B H 0.086088 0.769092 0.468919 0.061 Uiso 1 1 calc R U . . .
C14 C -0.1215(3) 0.4871(3) 0.9565(2) 0.0481(8) Uani 1 1 d . . . . .
H14 H -0.189468 0.515429 0.980746 0.058 Uiso 1 1 calc R U . . .
C73 C 0.8334(4) 0.5611(4) 0.6543(2) 0.0561(10) Uani 1 1 d . . . . .
H73 H 0.889351 0.580078 0.663012 0.067 Uiso 1 1 calc R U . . .
C3 C 0.2873(3) 1.1303(3) 0.7498(2) 0.0526(9) Uani 1 1 d . . . . .
H3 H 0.258846 1.190716 0.715460 0.063 Uiso 1 1 calc R U . . .
C72 C 0.7328(4) 0.6354(3) 0.6279(2) 0.0587(10) Uani 1 1 d . . . . .
H72 H 0.720299 0.705348 0.618804 0.070 Uiso 1 1 calc R U . . .
C34 C 0.9626(4) 0.3779(4) 0.6923(2) 0.0596(11) Uani 1 1 d . . . . .
H34A H 1.015954 0.382657 0.655481 0.072 Uiso 1 1 calc R U . . .
H34B H 0.980258 0.393410 0.740312 0.072 Uiso 1 1 calc R U . . .
C31 C 0.9614(5) 0.1336(4) 0.7723(3) 0.0821(18) Uani 1 1 d . . . . .
H31 H 0.990208 0.095338 0.731056 0.098 Uiso 1 1 calc R U . . .
C74 C 0.6159(5) -0.0493(4) 0.9162(3) 0.0741(14) Uani 1 1 d . . . . .
H74 H 0.554328 -0.060205 0.907728 0.089 Uiso 1 1 calc R U . . .
C30 C 0.9369(4) 0.0867(4) 0.8377(3) 0.0760(15) Uani 1 1 d . . . . .
H30 H 0.950251 0.016400 0.841563 0.091 Uiso 1 1 calc R U . . .
C76 C 0.8073(5) -0.1160(4) 0.9394(3) 0.0813(16) Uani 1 1 d . . . . .
H76 H 0.877084 -0.172880 0.944077 0.098 Uiso 1 1 calc R U . . .
C75 C 0.7173(6) -0.1323(4) 0.9265(4) 0.092(2) Uani 1 1 d . . . . .
H75 H 0.725487 -0.200343 0.924664 0.110 Uiso 1 1 calc R U . . .
S1 S -0.1272(3) 0.9988(3) 0.47440(19) 0.0687(8) Uani 0.637(4) 1 d D U P A 1
S3 S -0.19893(16) 0.83600(16) 0.49927(18) 0.0584(5) Uani 0.637(4) 1 d D U P A 1
C2 C -0.192(2) 0.9398(14) 0.5356(6) 0.039(3) Uani 0.637(4) 1 d D U P A 1
S4 S -0.19525(14) 1.06019(17) 0.64078(13) 0.0644(7) Uani 0.637(4) 1 d D U P A 1
C7 C -0.2126(8) 0.9601(6) 0.6060(4) 0.0461(15) Uani 0.637(4) 1 d D U P A 1
S6 S -0.26406(19) 0.89140(17) 0.66822(11) 0.0743(7) Uani 0.637(4) 1 d D U P A 1
C5 C -0.2426(18) 1.0375(15) 0.7262(7) 0.090(4) Uani 0.637(4) 1 d D U P A 1
H5 H -0.246626 1.078912 0.764078 0.108 Uiso 0.637(4) 1 calc R U P A 1
C12 C -0.1420(10) 0.8489(10) 0.4157(5) 0.080(3) Uani 0.637(4) 1 d D U P A 1
H12 H -0.135021 0.806022 0.378165 0.096 Uiso 0.637(4) 1 calc R U P A 1
C15 C -0.1080(10) 0.9209(8) 0.4055(4) 0.088(3) Uani 0.637(4) 1 d D U P A 1
H15 H -0.073296 0.929806 0.360595 0.106 Uiso 0.637(4) 1 calc R U P A 1
C10 C -0.2739(8) 0.9629(8) 0.7407(4) 0.090(3) Uani 0.637(4) 1 d D U P A 1
H10 H -0.300146 0.949487 0.788052 0.108 Uiso 0.637(4) 1 calc R U P A 1
S6A S -0.2325(2) 0.9482(3) 0.68972(13) 0.0581(10) Uani 0.363(4) 1 d D U P A 2
S4A S -0.1896(3) 1.1139(3) 0.60345(18) 0.0542(8) Uani 0.363(4) 1 d D U P A 2
S3A S -0.2062(2) 0.8388(2) 0.5383(2) 0.0452(7) Uani 0.363(4) 1 d D U P A 2
S1A S -0.1620(4) 1.0033(4) 0.4548(2) 0.0485(10) Uani 0.363(4) 1 d D U P A 2
C7A C -0.2029(12) 0.9975(10) 0.6047(6) 0.041(2) Uani 0.363(4) 1 d D U P A 2
C2A C -0.183(5) 0.948(3) 0.5431(10) 0.038(4) Uani 0.363(4) 1 d D U P A 2
C12A C -0.1690(14) 0.8260(10) 0.4447(7) 0.055(3) Uani 0.363(4) 1 d D U P A 2
H12A H -0.160042 0.767510 0.421474 0.066 Uiso 0.363(4) 1 calc R U P A 2
C15A C -0.1543(10) 0.9041(10) 0.4085(7) 0.045(3) Uani 0.363(4) 1 d D U P A 2
H15A H -0.139447 0.904795 0.356860 0.054 Uiso 0.363(4) 1 calc R U P A 2
C5A C -0.1983(10) 1.1107(10) 0.7003(6) 0.068(3) Uani 0.363(4) 1 d D U P A 2
H5A H -0.186097 1.158573 0.725147 0.082 Uiso 0.363(4) 1 calc R U P A 2
C10A C -0.222(3) 1.0396(18) 0.7381(8) 0.074(6) Uani 0.363(4) 1 d D U P A 2
H10A H -0.233841 1.038888 0.790145 0.089 Uiso 0.363(4) 1 calc R U P A 2
Cl1 Cl 0.5458(3) 1.1165(2) 0.45568(14) 0.0808(7) Uani 0.5 1 d D U P . .
C1 C 0.5060(9) 1.0417(7) 0.5197(5) 0.089(4) Uani 0.60(3) 1 d D U P B 1
H1A H 0.560736 1.008408 0.560067 0.107 Uiso 0.60(3) 1 calc R U P B 1
H1B H 0.436026 1.085740 0.541958 0.107 Uiso 0.60(3) 1 calc R U P B 1
C1A C 0.4994(14) 0.9880(14) 0.5360(10) 0.086(7) Uani 0.40(3) 1 d . U P B 2
H1AA H 0.447848 1.047967 0.560659 0.104 Uiso 0.40(3) 1 calc R U P B 2
H1AB H 0.572342 0.962903 0.558157 0.104 Uiso 0.40(3) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S7 C6 1.767(4) . ?
S7 C8 1.746(4) . ?
S20 C16 1.766(3) . ?
S20 C19 1.740(4) . ?
S5 C28 1.759(3) . ?
S5 C4 1.742(4) . ?
S15 C11 1.765(3) . ?
S15 C14 1.747(4) . ?
S12 C11 1.763(4) . ?
S12 C13 1.747(4) . ?
S17 C18 1.740(4) . ?
S17 C16 1.756(4) . ?
S62 C63 1.745(3) . ?
S62 C61 1.826(4) . ?
S53 C45 1.741(4) . ?
S53 C54 1.817(5) . ?
S10 C6 1.764(4) . ?
S10 C9 1.739(4) . ?
S2 C28 1.766(4) . ?
S2 C3 1.735(4) . ?
O69 C66 1.331(4) . ?
O69 C70 1.459(4) . ?
O39 C40 1.380(4) . ?
O39 C38 1.438(4) . ?
O2 C21 1.370(4) . ?
O2 C23 1.427(4) . ?
O46 C47 1.339(5) . ?
O46 C48 1.458(4) . ?
O28 C29 1.392(4) . ?
O28 C27 1.424(6) . ?
O33 C32 1.382(5) . ?
O33 C34 1.435(6) . ?
N67 N68 1.327(4) . ?
N67 C66 1.329(4) . ?
N68 C63 1.343(4) . ?
N65 N64 1.318(4) . ?
N65 C66 1.353(4) . ?
N49 N51 1.342(4) . ?
N49 C47 1.311(5) . ?
N51 C45 1.335(4) . ?
N64 C63 1.343(5) . ?
N50 N52 1.311(5) . ?
N50 C47 1.360(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.396(4) . ?
C41 C42 1.393(4) . ?
C40 C43 1.382(5) . ?
C42 C21 1.389(4) . ?
C42 C70 1.509(4) . ?
N52 C45 1.356(5) . ?
C43 C44 1.401(5) . ?
C43 C48 1.514(4) . ?
C21 C44 1.393(4) . ?
C44 H44 0.9500 . ?
C60 H60 0.9500 . ?
C60 C55 1.388(5) . ?
C60 C59 1.405(5) . ?
C37 C36 1.395(5) . ?
C37 C38 1.513(5) . ?
C37 C71 1.384(5) . ?
C55 C56 1.382(5) . ?
C55 C61 1.511(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.378(5) . ?
C59 H59 0.9500 . ?
C59 C58 1.377(5) . ?
C11 C16 1.337(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C58 C57 1.401(5) . ?
C58 C54 1.508(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(5) . ?
C25 C24 1.394(5) . ?
C35 C73 1.400(6) . ?
C35 C34 1.500(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.338(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C57 H57 0.9500 . ?
C57 C56 1.379(5) . ?
C19 H19 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.500(6) . ?
C56 H56 0.9500 . ?
C29 C78 1.374(6) . ?
C29 C30 1.386(7) . ?
C26 C27 1.516(6) . ?
C26 C76 1.403(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C28 C6 1.341(5) . ?
C78 H78 0.9500 . ?
C78 C77 1.393(5) . ?
C77 H77 0.9500 . ?
C77 C32 1.386(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.329(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.373(6) . ?
C9 H9 0.9500 . ?
C24 C74 1.369(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C32 C31 1.411(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.331(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.317(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C14 H14 0.9500 . ?
C73 H73 0.9500 . ?
C73 C72 1.389(7) . ?
C3 H3 0.9500 . ?
C72 H72 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C30 1.401(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.386(8) . ?
C30 H30 0.9500 . ?
C76 H76 0.9500 . ?
C76 C75 1.394(9) . ?
C75 H75 0.9500 . ?
S1 C2 1.765(11) . ?
S1 C15 1.719(10) . ?
S3 C2 1.761(9) . ?
S3 C12 1.704(11) . ?
C2 C7 1.334(10) . ?
S4 C7 1.765(7) . ?
S4 C5 1.706(13) . ?
C7 S6 1.750(8) . ?
S6 C10 1.734(9) . ?
C5 H5 0.9500 . ?
C5 C10 1.330(14) . ?
C12 H12 0.9500 . ?
C12 C15 1.315(14) . ?
C15 H15 0.9500 . ?
C10 H10 0.9500 . ?
S6A C7A 1.732(10) . ?
S6A C10A 1.733(15) . ?
S4A C7A 1.779(12) . ?
S4A C5A 1.751(11) . ?
S3A C2A 1.769(15) . ?
S3A C12A 1.759(12) . ?
S1A C2A 1.774(16) . ?
S1A C15A 1.715(11) . ?
C7A C2A 1.351(15) . ?
C12A H12A 0.9500 . ?
C12A C15A 1.334(15) . ?
C15A H15A 0.9500 . ?
C5A H5A 0.9500 . ?
C5A C10A 1.329(16) . ?
C10A H10A 0.9500 . ?
Cl1 C1 1.733(8) . ?
Cl1 C1A 1.87(2) 2_676 ?
C1 C1 1.552(10) 2_676 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1A C1A 1.31(4) 2_676 ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?

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
C8 S7 C6 94.69(17) . . ?
C19 S20 C16 94.58(17) . . ?
C4 S5 C28 94.68(18) . . ?
C14 S15 C11 94.61(18) . . ?
C13 S12 C11 94.68(18) . . ?
C18 S17 C16 94.53(17) . . ?
C63 S62 C61 101.41(16) . . ?
C45 S53 C54 101.02(18) . . ?
C9 S10 C6 94.57(18) . . ?
C3 S2 C28 94.96(18) . . ?
C66 O69 C70 117.2(2) . . ?
C40 O39 C38 116.1(2) . . ?
C21 O2 C23 118.2(3) . . ?
C47 O46 C48 117.1(3) . . ?
C29 O28 C27 117.8(3) . . ?
C32 O33 C34 118.7(3) . . ?
N68 N67 C66 117.0(3) . . ?
N67 N68 C63 117.1(3) . . ?
N64 N65 C66 116.3(3) . . ?
C47 N49 N51 116.8(3) . . ?
C45 N51 N49 116.9(3) . . ?
N65 N64 C63 117.7(3) . . ?
N52 N50 C47 116.0(3) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C42 C41 C40 120.9(3) . . ?
O39 C40 C41 122.3(3) . . ?
O39 C40 C43 118.0(3) . . ?
C43 C40 C41 119.7(3) . . ?
C41 C42 C70 119.7(3) . . ?
C21 C42 C41 119.5(3) . . ?
C21 C42 C70 120.6(3) . . ?
O69 C66 N65 112.7(3) . . ?
N67 C66 O69 121.1(3) . . ?
N67 C66 N65 126.2(3) . . ?
N50 N52 C45 117.6(3) . . ?
C40 C43 C44 119.6(3) . . ?
C40 C43 C48 121.8(3) . . ?
C44 C43 C48 118.6(3) . . ?
O46 C47 N50 111.8(3) . . ?
N49 C47 O46 121.0(3) . . ?
N49 C47 N50 127.1(3) . . ?
N68 C63 S62 120.3(3) . . ?
N64 C63 S62 114.3(2) . . ?
N64 C63 N68 125.4(3) . . ?
O2 C21 C42 115.9(3) . . ?
O2 C21 C44 124.3(3) . . ?
C42 C21 C44 119.7(3) . . ?
C43 C44 H44 119.7 . . ?
C21 C44 C43 120.6(3) . . ?
C21 C44 H44 119.7 . . ?
C55 C60 H60 120.1 . . ?
C55 C60 C59 119.8(3) . . ?
C59 C60 H60 120.1 . . ?
C36 C37 C38 122.3(3) . . ?
C71 C37 C36 119.3(4) . . ?
C71 C37 C38 118.4(3) . . ?
C60 C55 C61 119.6(3) . . ?
C56 C55 C60 119.2(3) . . ?
C56 C55 C61 121.1(3) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 C37 121.3(3) . . ?
C35 C36 H36 119.3 . . ?
C60 C59 H59 119.5 . . ?
C58 C59 C60 120.9(3) . . ?
C58 C59 H59 119.5 . . ?
S12 C11 S15 114.1(2) . . ?
C16 C11 S15 122.8(3) . . ?
C16 C11 S12 123.1(3) . . ?
O69 C70 C42 113.3(3) . . ?
O69 C70 H70A 108.9 . . ?
O69 C70 H70B 108.9 . . ?
C42 C70 H70A 108.9 . . ?
C42 C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
O39 C38 C37 114.1(3) . . ?
O39 C38 H38A 108.7 . . ?
O39 C38 H38B 108.7 . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C59 C58 C57 118.6(3) . . ?
C59 C58 C54 121.3(3) . . ?
C57 C58 C54 120.1(3) . . ?
C26 C25 H25 119.0 . . ?
C26 C25 C24 122.0(4) . . ?
C24 C25 H25 119.0 . . ?
C36 C35 C73 119.0(4) . . ?
C36 C35 C34 122.2(4) . . ?
C73 C35 C34 118.8(4) . . ?
N51 C45 S53 121.1(3) . . ?
N51 C45 N52 125.5(3) . . ?
N52 C45 S53 113.5(2) . . ?
S17 C18 H18 120.9 . . ?
C19 C18 S17 118.2(3) . . ?
C19 C18 H18 120.9 . . ?
O46 C48 C43 110.5(3) . . ?
O46 C48 H48A 109.6 . . ?
O46 C48 H48B 109.6 . . ?
C43 C48 H48A 109.6 . . ?
C43 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
S17 C16 S20 114.77(19) . . ?
C11 C16 S20 121.9(3) . . ?
C11 C16 S17 123.4(3) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 C58 120.5(3) . . ?
C56 C57 H57 119.7 . . ?
S20 C19 H19 121.2 . . ?
C18 C19 S20 117.6(3) . . ?
C18 C19 H19 121.2 . . ?
O2 C23 H23A 109.2 . . ?
O2 C23 H23B 109.2 . . ?
O2 C23 C24 112.2(3) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 121.0(3) . . ?
C57 C56 H56 119.5 . . ?
C78 C29 O28 115.1(4) . . ?
C78 C29 C30 120.6(4) . . ?
C30 C29 O28 124.3(4) . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 C76 117.4(4) . . ?
C76 C26 C27 121.8(4) . . ?
S62 C61 H61A 108.7 . . ?
S62 C61 H61B 108.7 . . ?
C55 C61 S62 114.4(3) . . ?
C55 C61 H61A 108.7 . . ?
C55 C61 H61B 108.7 . . ?
H61A C61 H61B 107.6 . . ?
S5 C28 S2 114.0(2) . . ?
C6 C28 S5 122.7(3) . . ?
C6 C28 S2 123.3(3) . . ?
C29 C78 H78 119.3 . . ?
C29 C78 C77 121.4(4) . . ?
C77 C78 H78 119.3 . . ?
S10 C6 S7 114.5(2) . . ?
C28 C6 S7 123.5(3) . . ?
C28 C6 S10 122.0(3) . . ?
C78 C77 H77 120.4 . . ?
C32 C77 C78 119.1(4) . . ?
C32 C77 H77 120.4 . . ?
S7 C8 H8 121.2 . . ?
C9 C8 S7 117.6(3) . . ?
C9 C8 H8 121.2 . . ?
C37 C71 H71 120.1 . . ?
C72 C71 C37 119.8(4) . . ?
C72 C71 H71 120.1 . . ?
S10 C9 H9 120.7 . . ?
C8 C9 S10 118.6(3) . . ?
C8 C9 H9 120.7 . . ?
C25 C24 C23 121.2(3) . . ?
C74 C24 C25 119.8(4) . . ?
C74 C24 C23 118.5(4) . . ?
O28 C27 C26 113.0(3) . . ?
O28 C27 H27A 109.0 . . ?
O28 C27 H27B 109.0 . . ?
C26 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
O33 C32 C77 125.3(4) . . ?
O33 C32 C31 115.2(4) . . ?
C77 C32 C31 119.5(4) . . ?
S12 C13 H13 121.1 . . ?
C14 C13 S12 117.8(3) . . ?
C14 C13 H13 121.1 . . ?
S5 C4 H4 120.8 . . ?
C3 C4 S5 118.3(3) . . ?
C3 C4 H4 120.8 . . ?
S53 C54 H54A 108.7 . . ?
S53 C54 H54B 108.7 . . ?
C58 C54 S53 114.1(3) . . ?
C58 C54 H54A 108.7 . . ?
C58 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
S15 C14 H14 121.1 . . ?
C13 C14 S15 117.8(3) . . ?
C13 C14 H14 121.1 . . ?
C35 C73 H73 120.3 . . ?
C72 C73 C35 119.4(4) . . ?
C72 C73 H73 120.3 . . ?
S2 C3 H3 121.0 . . ?
C4 C3 S2 118.0(3) . . ?
C4 C3 H3 121.0 . . ?
C71 C72 C73 121.2(4) . . ?
C71 C72 H72 119.4 . . ?
C73 C72 H72 119.4 . . ?
O33 C34 C35 114.2(3) . . ?
O33 C34 H34A 108.7 . . ?
O33 C34 H34B 108.7 . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.5(5) . . ?
C30 C31 H31 119.8 . . ?
C24 C74 H74 120.2 . . ?
C24 C74 C75 119.7(5) . . ?
C75 C74 H74 120.2 . . ?
C29 C30 C31 118.8(5) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C26 C76 H76 119.6 . . ?
C75 C76 C26 120.8(5) . . ?
C75 C76 H76 119.6 . . ?
C74 C75 C76 120.0(5) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C15 S1 C2 95.0(5) . . ?
C12 S3 C2 96.6(6) . . ?
S3 C2 S1 112.2(6) . . ?
C7 C2 S1 122.3(8) . . ?
C7 C2 S3 124.3(7) . . ?
C5 S4 C7 92.4(5) . . ?
C2 C7 S4 122.3(7) . . ?
C2 C7 S6 121.5(6) . . ?
S6 C7 S4 116.2(4) . . ?
C10 S6 C7 93.9(4) . . ?
S4 C5 H5 119.4 . . ?
C10 C5 S4 121.2(9) . . ?
C10 C5 H5 119.4 . . ?
S3 C12 H12 121.5 . . ?
C15 C12 S3 116.9(8) . . ?
C15 C12 H12 121.5 . . ?
S1 C15 H15 120.4 . . ?
C12 C15 S1 119.2(8) . . ?
C12 C15 H15 120.4 . . ?
S6 C10 H10 121.8 . . ?
C5 C10 S6 116.3(8) . . ?
C5 C10 H10 121.8 . . ?
C7A S6A C10A 94.2(6) . . ?
C5A S4A C7A 92.4(6) . . ?
C12A S3A C2A 95.3(6) . . ?
C15A S1A C2A 94.6(7) . . ?
S6A C7A S4A 116.2(6) . . ?
C2A C7A S6A 123.1(10) . . ?
C2A C7A S4A 120.5(9) . . ?
S3A C2A S1A 113.1(8) . . ?
C7A C2A S3A 122.6(12) . . ?
C7A C2A S1A 122.7(13) . . ?
S3A C12A H12A 122.4 . . ?
C15A C12A S3A 115.3(7) . . ?
C15A C12A H12A 122.4 . . ?
S1A C15A H15A 119.8 . . ?
C12A C15A S1A 120.4(8) . . ?
C12A C15A H15A 119.8 . . ?
S4A C5A H5A 120.8 . . ?
C10A C5A S4A 118.4(10) . . ?
C10A C5A H5A 120.8 . . ?
S6A C10A H10A 120.9 . . ?
C5A C10A S6A 118.1(10) . . ?
C5A C10A H10A 120.9 . . ?
C1 Cl1 C1A 37.4(5) . 2_676 ?
Cl1 C1 H1A 109.8 . . ?
Cl1 C1 H1B 109.8 . . ?
C1 C1 Cl1 109.3(8) 2_676 . ?
C1 C1 H1A 109.8 2_676 . ?
C1 C1 H1B 109.8 2_676 . ?
H1A C1 H1B 108.3 . . ?
Cl1 C1A H1AA 111.1 2_676 . ?
Cl1 C1A H1AB 111.1 2_676 . ?
C1A C1A H1AA 111.1 2_676 . ?
C1A C1A H1AB 111.1 2_676 . ?
H1AA C1A H1AB 109.0 . . ?

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
S7 C8 C9 S10 1.0(4) . . . . ?
S5 C28 C6 S7 -2.9(5) . . . . ?
S5 C28 C6 S10 177.5(2) . . . . ?
S5 C4 C3 S2 0.3(5) . . . . ?
S15 C11 C16 S20 -179.65(18) . . . . ?
S15 C11 C16 S17 0.2(4) . . . . ?
S12 C11 C16 S20 1.6(4) . . . . ?
S12 C11 C16 S17 -178.54(18) . . . . ?
S12 C13 C14 S15 -0.2(4) . . . . ?
S17 C18 C19 S20 -0.5(4) . . . . ?
S2 C28 C6 S7 176.2(2) . . . . ?
S2 C28 C6 S10 -3.5(5) . . . . ?
O39 C40 C43 C44 176.7(3) . . . . ?
O39 C40 C43 C48 -3.6(4) . . . . ?
O2 C21 C44 C43 175.7(3) . . . . ?
O2 C23 C24 C25 19.8(5) . . . . ?
O2 C23 C24 C74 -168.0(4) . . . . ?
O28 C29 C78 C77 178.3(3) . . . . ?
O28 C29 C30 C31 -178.6(5) . . . . ?
O33 C32 C31 C30 177.9(5) . . . . ?
N67 N68 C63 S62 175.7(2) . . . . ?
N67 N68 C63 N64 -2.6(5) . . . . ?
N68 N67 C66 O69 -176.8(3) . . . . ?
N68 N67 C66 N65 4.6(5) . . . . ?
N65 N64 C63 S62 -175.1(2) . . . . ?
N65 N64 C63 N68 3.2(5) . . . . ?
N49 N51 C45 S53 -178.1(2) . . . . ?
N49 N51 C45 N52 1.9(5) . . . . ?
N51 N49 C47 O46 177.0(3) . . . . ?
N51 N49 C47 N50 -3.7(5) . . . . ?
N64 N65 C66 O69 177.4(3) . . . . ?
N64 N65 C66 N67 -3.9(5) . . . . ?
N50 N52 C45 S53 177.5(2) . . . . ?
N50 N52 C45 N51 -2.5(5) . . . . ?
C41 C40 C43 C44 -0.4(4) . . . . ?
C41 C40 C43 C48 179.3(3) . . . . ?
C41 C42 C21 O2 -176.6(3) . . . . ?
C41 C42 C21 C44 0.7(4) . . . . ?
C41 C42 C70 O69 120.5(3) . . . . ?
C40 O39 C38 C37 95.3(3) . . . . ?
C40 C41 C42 C21 0.1(4) . . . . ?
C40 C41 C42 C70 176.1(3) . . . . ?
C40 C43 C44 C21 1.3(4) . . . . ?
C40 C43 C48 O46 -123.2(3) . . . . ?
C42 C41 C40 O39 -177.2(3) . . . . ?
C42 C41 C40 C43 -0.2(4) . . . . ?
C42 C21 C44 C43 -1.4(4) . . . . ?
C66 O69 C70 C42 -70.8(4) . . . . ?
C66 N67 N68 C63 -1.3(4) . . . . ?
C66 N65 N64 C63 -0.1(4) . . . . ?
N52 N50 C47 O46 -177.5(3) . . . . ?
N52 N50 C47 N49 3.1(5) . . . . ?
C47 O46 C48 C43 77.0(4) . . . . ?
C47 N49 N51 C45 1.1(4) . . . . ?
C47 N50 N52 C45 0.1(5) . . . . ?
C63 S62 C61 C55 76.0(3) . . . . ?
C21 O2 C23 C24 74.9(3) . . . . ?
C21 C42 C70 O69 -63.5(4) . . . . ?
C44 C43 C48 O46 56.5(4) . . . . ?
C60 C55 C56 C57 0.8(5) . . . . ?
C60 C55 C61 S62 -127.5(3) . . . . ?
C60 C59 C58 C57 -0.8(5) . . . . ?
C60 C59 C58 C54 178.1(3) . . . . ?
C37 C36 C35 C73 -0.2(5) . . . . ?
C37 C36 C35 C34 -176.8(3) . . . . ?
C37 C71 C72 C73 0.7(6) . . . . ?
C55 C60 C59 C58 0.1(5) . . . . ?
C36 C37 C38 O39 -0.3(4) . . . . ?
C36 C37 C71 C72 -1.0(5) . . . . ?
C36 C35 C73 C72 0.0(5) . . . . ?
C36 C35 C34 O33 -0.2(5) . . . . ?
C59 C60 C55 C56 -0.1(5) . . . . ?
C59 C60 C55 C61 -176.7(3) . . . . ?
C59 C58 C57 C56 1.4(6) . . . . ?
C59 C58 C54 S53 121.9(3) . . . . ?
C11 S15 C14 C13 -5.8(3) . . . . ?
C11 S12 C13 C14 6.2(3) . . . . ?
C70 O69 C66 N67 -2.2(4) . . . . ?
C70 O69 C66 N65 176.6(3) . . . . ?
C70 C42 C21 O2 7.3(4) . . . . ?
C70 C42 C21 C44 -175.3(3) . . . . ?
C38 O39 C40 C41 -40.8(4) . . . . ?
C38 O39 C40 C43 142.2(3) . . . . ?
C38 C37 C36 C35 178.4(3) . . . . ?
C38 C37 C71 C72 -178.7(3) . . . . ?
C58 C57 C56 C55 -1.4(6) . . . . ?
C25 C26 C27 O28 -21.0(5) . . . . ?
C25 C26 C76 C75 -2.1(8) . . . . ?
C25 C24 C74 C75 -4.4(8) . . . . ?
C35 C73 C72 C71 -0.2(6) . . . . ?
C45 S53 C54 C58 -75.4(3) . . . . ?
C18 S17 C16 S20 -5.6(2) . . . . ?
C18 S17 C16 C11 174.5(3) . . . . ?
C48 O46 C47 N49 5.5(4) . . . . ?
C48 O46 C47 N50 -173.9(3) . . . . ?
C48 C43 C44 C21 -178.5(3) . . . . ?
C16 S20 C19 C18 -3.0(3) . . . . ?
C16 S17 C18 C19 3.7(3) . . . . ?
C57 C58 C54 S53 -59.3(4) . . . . ?
C19 S20 C16 S17 5.4(2) . . . . ?
C19 S20 C16 C11 -174.7(3) . . . . ?
C23 O2 C21 C42 -158.6(3) . . . . ?
C23 O2 C21 C44 24.2(4) . . . . ?
C23 C24 C74 C75 -176.8(5) . . . . ?
C56 C55 C61 S62 56.0(4) . . . . ?
C29 O28 C27 C26 -84.4(4) . . . . ?
C29 C78 C77 C32 -0.8(6) . . . . ?
C26 C25 C24 C23 177.5(3) . . . . ?
C26 C25 C24 C74 5.4(6) . . . . ?
C26 C76 C75 C74 2.9(10) . . . . ?
C61 S62 C63 N68 6.1(3) . . . . ?
C61 S62 C63 N64 -175.4(2) . . . . ?
C61 C55 C56 C57 177.3(4) . . . . ?
C28 S5 C4 C3 -1.6(4) . . . . ?
C28 S2 C3 C4 1.2(4) . . . . ?
C78 C29 C30 C31 1.6(8) . . . . ?
C78 C77 C32 O33 -178.4(3) . . . . ?
C78 C77 C32 C31 3.6(6) . . . . ?
C6 S7 C8 C9 -2.3(3) . . . . ?
C6 S10 C9 C8 0.8(3) . . . . ?
C77 C32 C31 C30 -3.9(8) . . . . ?
C8 S7 C6 S10 2.7(2) . . . . ?
C8 S7 C6 C28 -176.9(3) . . . . ?
C71 C37 C36 C35 0.7(5) . . . . ?
C71 C37 C38 O39 177.4(3) . . . . ?
C9 S10 C6 S7 -2.3(2) . . . . ?
C9 S10 C6 C28 177.3(3) . . . . ?
C24 C25 C26 C27 -171.8(3) . . . . ?
C24 C25 C26 C76 -2.1(6) . . . . ?
C24 C74 C75 C76 0.4(10) . . . . ?
C27 O28 C29 C78 179.8(3) . . . . ?
C27 O28 C29 C30 0.0(5) . . . . ?
C27 C26 C76 C75 167.5(5) . . . . ?
C32 O33 C34 C35 -84.5(4) . . . . ?
C32 C31 C30 C29 1.3(9) . . . . ?
C13 S12 C11 S15 -9.8(2) . . . . ?
C13 S12 C11 C16 169.0(3) . . . . ?
C4 S5 C28 S2 2.3(2) . . . . ?
C4 S5 C28 C6 -178.5(3) . . . . ?
C54 S53 C45 N51 -6.8(3) . . . . ?
C54 S53 C45 N52 173.2(3) . . . . ?
C54 C58 C57 C56 -177.5(4) . . . . ?
C14 S15 C11 S12 9.7(2) . . . . ?
C14 S15 C11 C16 -169.1(3) . . . . ?
C73 C35 C34 O33 -176.8(3) . . . . ?
C3 S2 C28 S5 -2.3(2) . . . . ?
C3 S2 C28 C6 178.6(3) . . . . ?
C34 O33 C32 C77 4.3(6) . . . . ?
C34 O33 C32 C31 -177.6(4) . . . . ?
C34 C35 C73 C72 176.6(4) . . . . ?
C30 C29 C78 C77 -1.8(6) . . . . ?
C76 C26 C27 O28 169.8(4) . . . . ?
S1 C2 C7 S4 9(3) . . . . ?
S1 C2 C7 S6 -173.5(12) . . . . ?
S3 C2 C7 S4 175.7(13) . . . . ?
S3 C2 C7 S6 -7(3) . . . . ?
S3 C12 C15 S1 -2.2(13) . . . . ?
C2 S1 C15 C12 0.1(13) . . . . ?
C2 S3 C12 C15 3.1(13) . . . . ?
C2 C7 S6 C10 -177.6(16) . . . . ?
S4 C7 S6 C10 0.1(6) . . . . ?
S4 C5 C10 S6 0(2) . . . . ?
C7 S4 C5 C10 0.2(18) . . . . ?
C7 S6 C10 C5 0.0(13) . . . . ?
C5 S4 C7 C2 177.5(18) . . . . ?
C5 S4 C7 S6 -0.2(9) . . . . ?
C12 S3 C2 S1 -2.8(15) . . . . ?
C12 S3 C2 C7 -171(2) . . . . ?
C15 S1 C2 S3 1.9(15) . . . . ?
C15 S1 C2 C7 170(2) . . . . ?
S6A C7A C2A S3A 11(6) . . . . ?
S6A C7A C2A S1A 175(2) . . . . ?
S4A C7A C2A S3A -174(2) . . . . ?
S4A C7A C2A S1A -9(5) . . . . ?
S4A C5A C10A S6A 5(3) . . . . ?
S3A C12A C15A S1A 4.7(17) . . . . ?
C7A S6A C10A C5A 0(2) . . . . ?
C7A S4A C5A C10A -7.4(18) . . . . ?
C2A S3A C12A C15A -10(2) . . . . ?
C2A S1A C15A C12A 3(2) . . . . ?
C12A S3A C2A S1A 11(3) . . . . ?
C12A S3A C2A C7A 177(4) . . . . ?
C15A S1A C2A S3A -9(3) . . . . ?
C15A S1A C2A C7A -175(4) . . . . ?
C5A S4A C7A S6A 7.2(9) . . . . ?
C5A S4A C7A C2A -168(3) . . . . ?
C10A S6A C7A S4A -5.2(14) . . . . ?
C10A S6A C7A C2A 170(3) . . . . ?

_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 7.328
_oxdiff_exptl_absorpt_empirical_full_min 0.231
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gsy1400b_auto
_database_code_depnum_ccdc_archive 'CCDC 2261287'
loop_
_audit_author_name
_audit_author_address
'Mei-Xiang Wang'
;Tsinghua University
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_audit_creation_date             2022-11-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H44 F8 N8 O10 S2, 2.5(C2 H3 N), C H4 O'
_chemical_formula_sum            'C70 H55.50 F8 N10.50 O11 S2'
_chemical_formula_weight         1435.87
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.22933(19)
_cell_length_b                   23.1073(6)
_cell_length_c                   13.31714(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.7038(14)
_cell_angle_gamma                90
_cell_volume                     3455.26(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19068
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      74.5340
_cell_measurement_theta_min      3.2740
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.472
_exptl_absorpt_coefficient_mu    1.471
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1482
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34533
_diffrn_reflns_point_group_measured_fraction_full 0.847
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.493
_diffrn_reflns_theta_min         3.319
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 106.00   0.50    0.06    --  106.93 -99.00-150.00  142
  2  ω     30.00 106.00   0.50    0.05    --   47.89-145.00   8.00  152
  3  ω     36.00 126.00   0.50    0.06    --  106.93-145.00   8.00  180
  4  ω     19.00  95.00   0.50    0.05    --   47.89-126.00 176.00  152
  5  ω     35.00  72.00   0.50    0.06    --  106.93-126.00 176.00   74
  6  ω     36.00  96.00   0.50    0.06    --  106.93 -99.00-180.00  120
  7  ω     39.00  91.00   0.50    0.06    --  106.93 -77.00-150.00  104
  8  ω     38.00  65.00   0.50    0.06    --  106.93 -57.00-150.00   54
  9  ω    -25.00  28.00   0.50    0.05    --   47.89 -19.00 -90.00  106
 10  ω     42.00  67.00   0.50    0.06    --  106.93 -57.00  30.00   50
 11  ω     96.00 122.00   0.50    0.06    --  106.93  38.00  60.00   52
 12  ω    138.00 178.00   0.50    0.06    --  106.93  38.00  60.00   80
 13  ω   -106.00 -23.00   0.50    0.05    --  -47.89 145.00  60.00  166
 14  ω   -124.00 -85.00   0.50    0.06    -- -104.00 142.00 137.60   78
 15  ω   -121.00 -35.00   0.50    0.06    -- -104.00 145.00  60.00  172
 16  ω    -57.00 -32.00   0.50    0.06    -- -104.00  57.00 120.00   50
 17  ω    -22.00  26.00   0.50    0.05    --  -47.89  19.00  90.00   96
 18  ω    -64.00 -33.00   0.50    0.06    -- -104.00  57.00   0.00   62
 19  ω    -63.00 -33.00   0.50    0.06    -- -104.00  57.00 -60.00   60
 20  ω    -61.00 -33.00   0.50    0.06    -- -104.00  57.00 -90.00   56
 21  ω   -174.00 -96.00   0.50    0.06    -- -104.00 -19.00   0.00  156
 22  ω   -119.00 -80.00   0.50    0.05    --  -47.89-125.00-120.00   78
 23  ω   -120.00 -60.50   0.50    0.05    --  -47.89-145.00   8.00  119
 24  ω   -120.00 -74.00   0.50    0.05    --  -47.89-125.00  60.00   92
 25  ω   -174.00 -90.00   0.50    0.06    -- -104.00 -61.00  90.76  168
 26  ω   -120.00 -73.50   0.50    0.05    --  -47.89-126.00 176.00   93
 27  ω   -105.00 -74.00   0.50    0.06    -- -104.00-126.00 176.00   62
 28  ω   -169.00 -72.00   0.50    0.06    -- -104.00-145.00   8.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0639393000
_diffrn_orient_matrix_UB_12      0.0546692000
_diffrn_orient_matrix_UB_13      -0.0377469000
_diffrn_orient_matrix_UB_21      -0.1000994000
_diffrn_orient_matrix_UB_22      0.0379499000
_diffrn_orient_matrix_UB_23      0.0429968000
_diffrn_orient_matrix_UB_31      0.0686727000
_diffrn_orient_matrix_UB_32      0.0043817000
_diffrn_orient_matrix_UB_33      0.1005052000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.607
_reflns_Friedel_fraction_full    0.688
_reflns_Friedel_fraction_max     0.615
_reflns_number_gt                10514
_reflns_number_total             11655
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_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)'
_refine_diff_density_max         1.371
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 
;
 Flack x determined using 3670 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.504(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         11655
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0962
_refine_ls_restrained_S_all      1.108
_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)+(0.1992P)²+2.4544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2736
_refine_ls_wR_factor_ref         0.2803
_refine_special_details          ?
_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, All O(H) groups
2. Rigid bond restraints
 C50, O48, C49, N51, N53, C47, N54, N52, S85, C86
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C40, O39, C36, N35, N34, C33, N38, N37, S32, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C13, C12, O14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C50) \\sim Ueq, Uanis(O48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(N51)
\\sim Ueq, Uanis(N53) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(N54) \\sim Ueq,
Uanis(N52) \\sim Ueq, Uanis(S85) \\sim Ueq, Uanis(C86) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C40) \\sim Ueq, Uanis(O39) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(N35)
\\sim Ueq, Uanis(N34) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(N38) \\sim Ueq,
Uanis(N37) \\sim Ueq, Uanis(S32) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C13) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: N3(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C28(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C40(H40A,H40B), C50(H50A,H50B), C60(H60A,H60B), C86(H86A,
 H86B), C20(H20A,H20B), C63(H63A,H63B), C57(H57A,H57B), C31(H31A,H31B),
 C70(H70A,H70B), C6(H6A,H6B), C13(H13A,H13B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C22(H22), C23(H23), C24(H24), C25(H25), C46(H46), C30(H30), C43(H43),
 C8(H8), C9(H9), C10(H10), C11(H11), C80(H80), C77(H77), C78(H78), C79(H79),
 C71(H71), C72(H72), C73(H73), C74(H74)
5.c Fitted hexagon refined as free rotating group:
 C21(C22,C23,C24,C25,C26), C68(C76,C75,C65,C66,C67), C12(C7,C8,C9,C10,C11),
 C87(C88,C18,C17,C16,C15), C80(C56,C55,C77,C78,C79), C61(C71,C72,C73,C74,C62)
5.d Idealised Me refined as rotating group:
 C95(H95A,H95B,H95C), C98(H98A,H98B,H98C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C)
5.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S32 S 0.89072(19) 0.38988(10) 0.69813(15) 0.0571(5) Uani 1 1 d . U . . .
S85 S 0.4734(2) 0.57349(11) 0.38669(16) 0.0619(5) Uani 1 1 d . U . . .
O48 O 0.2253(4) 0.4339(2) 0.6559(3) 0.0393(8) Uani 1 1 d . U . . .
O39 O 0.6797(4) 0.5749(2) 0.9079(3) 0.0444(9) Uani 1 1 d . U . . .
F90 F 0.8203(5) 0.5392(2) 0.1197(4) 0.0612(12) Uani 1 1 d . . . . .
F92 F 1.1081(5) 0.4425(3) 0.4000(4) 0.0692(14) Uani 1 1 d . . . . .
O59 O 0.4283(4) 0.6288(2) 0.8785(4) 0.0469(11) Uani 1 1 d . . . . .
F91 F 1.1144(5) 0.5577(3) 0.3733(4) 0.0747(16) Uani 1 1 d . . . . .
O28 O 0.7493(4) 0.5899(2) 0.4168(4) 0.0491(12) Uani 1 1 d . . . . .
F82 F 0.0270(5) 0.5941(3) 0.9210(4) 0.0716(15) Uani 1 1 d . . . . .
O58 O 0.2995(5) 0.3983(2) 0.8845(4) 0.0478(11) Uani 1 1 d . . . . .
O19 O 0.9670(4) 0.6117(3) 0.2418(4) 0.0519(12) Uani 1 1 d . . . . .
F81 F -0.0284(5) 0.4831(3) 0.9399(4) 0.0747(16) Uani 1 1 d . . . . .
F84 F 0.2703(5) 0.4636(3) 1.1887(4) 0.0776(16) Uani 1 1 d . . . . .
O2 O 0.7722(5) 0.3530(3) 0.4810(4) 0.0561(13) Uani 1 1 d . . . . .
F89 F 0.8099(6) 0.4281(3) 0.1491(6) 0.087(2) Uani 1 1 d . . . . .
O69 O 0.1035(6) 0.4106(3) 1.0750(4) 0.0652(17) Uani 1 1 d . . . . .
F83 F 0.3130(6) 0.5748(4) 1.1827(5) 0.101(2) Uani 1 1 d . . . . .
O64 O 0.1876(5) 0.6456(4) 1.0384(6) 0.078(2) Uani 1 1 d . . . . .
N37 N 0.8032(6) 0.5433(3) 0.7880(5) 0.0499(10) Uani 1 1 d . U . . .
O14 O 0.9581(6) 0.3745(3) 0.3076(5) 0.0698(15) Uani 1 1 d . U . . .
N54 N 0.3917(6) 0.4715(3) 0.4496(5) 0.0532(10) Uani 1 1 d . U . . .
N38 N 0.8555(6) 0.5018(3) 0.7374(5) 0.0494(10) Uani 1 1 d . U . . .
N34 N 0.7616(6) 0.4314(3) 0.8369(5) 0.0498(10) Uani 1 1 d . U . . .
N53 N 0.3178(6) 0.5584(3) 0.5226(5) 0.0546(11) Uani 1 1 d . U . . .
C1 C 0.7527(6) 0.5316(3) 0.4389(5) 0.0404(14) Uani 1 1 d . . . . .
N35 N 0.7103(6) 0.4722(3) 0.8883(5) 0.0485(9) Uani 1 1 d . U . . .
C45 C 0.4007(6) 0.5715(3) 0.8722(4) 0.0387(13) Uani 1 1 d . . . . .
N51 N 0.2588(6) 0.5275(3) 0.5879(5) 0.0521(10) Uani 1 1 d . U . . .
C29 C 0.6657(6) 0.4962(3) 0.3926(5) 0.0416(14) Uani 1 1 d . . . . .
C42 C 0.3388(6) 0.4541(3) 0.8780(4) 0.0397(14) Uani 1 1 d . . . . .
C41 C 0.2767(6) 0.4921(3) 0.8133(5) 0.0422(15) Uani 1 1 d . . . . .
N93 N 0.5597(8) 0.4862(5) 0.6668(7) 0.078(2) Uani 1 1 d . . . . .
C47 C 0.3905(7) 0.5298(4) 0.4594(6) 0.0540(10) Uani 1 1 d . U . . .
C2 C 0.8362(6) 0.5068(4) 0.5038(5) 0.0457(16) Uani 1 1 d . . . . .
H2 H 0.891184 0.530875 0.538907 0.055 Uiso 1 1 calc R U . . .
C27 C 0.8452(7) 0.6241(4) 0.4541(5) 0.0466(16) Uani 1 1 d . . . . .
H27A H 0.921919 0.605138 0.438608 0.056 Uiso 1 1 calc R U . . .
H27B H 0.839529 0.627950 0.527896 0.056 Uiso 1 1 calc R U . . .
C4 C 0.7591(6) 0.4116(3) 0.4675(5) 0.0425(15) Uani 1 1 d . . . . .
C21 C 0.8470(5) 0.6917(2) 0.3016(3) 0.0515(17) Uani 1 1 d G . . . .
C22 C 0.8434(6) 0.7471(2) 0.2611(3) 0.062(2) Uani 1 1 d G . . . .
H22 H 0.848191 0.752386 0.190512 0.075 Uiso 1 1 calc R U . . .
C23 C 0.8327(7) 0.79490(18) 0.3238(4) 0.078(3) Uani 1 1 d G . . . .
H23 H 0.830240 0.832766 0.296126 0.094 Uiso 1 1 calc R U . . .
C24 C 0.8257(7) 0.7872(2) 0.4271(4) 0.077(3) Uani 1 1 d G . . . .
H24 H 0.818434 0.819865 0.470001 0.093 Uiso 1 1 calc R U . . .
C25 C 0.8294(6) 0.7318(2) 0.4677(3) 0.061(2) Uani 1 1 d G . . . .
H25 H 0.824579 0.726585 0.538262 0.073 Uiso 1 1 calc R U . . .
C26 C 0.8400(5) 0.68407(19) 0.4049(3) 0.0519(17) Uani 1 1 d G . . . .
C19 C 0.8403(6) 0.4466(3) 0.5179(5) 0.0423(15) Uani 1 1 d . . . . .
C46 C 0.3072(6) 0.5504(3) 0.8126(5) 0.0408(14) Uani 1 1 d . . . . .
H46 H 0.263669 0.576409 0.770856 0.049 Uiso 1 1 calc R U . . .
N52 N 0.3324(6) 0.4407(3) 0.5167(5) 0.0523(10) Uani 1 1 d . U . . .
C44 C 0.4693(6) 0.5334(3) 0.9284(5) 0.0419(15) Uani 1 1 d . . . . .
C30 C 0.6689(6) 0.4376(4) 0.4082(5) 0.0465(16) Uani 1 1 d . . . . .
H30 H 0.609057 0.413932 0.378329 0.056 Uiso 1 1 calc R U . . .
C94 C 0.5494(8) 0.4391(6) 0.6712(8) 0.068(3) Uani 1 1 d . . . . .
C36 C 0.7297(7) 0.5259(3) 0.8605(5) 0.0459(10) Uani 1 1 d . U . . .
C33 C 0.8291(7) 0.4478(4) 0.7614(6) 0.0493(10) Uani 1 1 d . U . . .
C49 C 0.2740(7) 0.4702(4) 0.5873(5) 0.0480(10) Uani 1 1 d . U . . .
C40 C 0.5792(6) 0.5548(3) 0.9823(5) 0.0458(13) Uani 1 1 d . U . . .
H40A H 0.610961 0.523543 1.025832 0.055 Uiso 1 1 calc R U . . .
H40B H 0.557530 0.587735 1.026026 0.055 Uiso 1 1 calc R U . . .
C43 C 0.4382(6) 0.4752(3) 0.9317(5) 0.0414(14) Uani 1 1 d . . . . .
H43 H 0.484921 0.449250 0.970948 0.050 Uiso 1 1 calc R U . . .
C50 C 0.1764(6) 0.4693(3) 0.7475(5) 0.0430(12) Uani 1 1 d . U . . .
H50A H 0.128036 0.502129 0.722278 0.052 Uiso 1 1 calc R U . . .
H50B H 0.124207 0.444092 0.787909 0.052 Uiso 1 1 calc R U . . .
C60 C 0.3386(7) 0.6699(4) 0.8439(6) 0.0521(17) Uani 1 1 d . . . . .
H60A H 0.258161 0.653085 0.851775 0.063 Uiso 1 1 calc R U . . .
H60B H 0.350208 0.678532 0.771825 0.063 Uiso 1 1 calc R U . . .
N96 N 0.5668(7) 0.6571(5) 0.1744(7) 0.078(2) Uani 1 1 d . . . . .
C86 C 0.5718(8) 0.5227(4) 0.3241(6) 0.0550(13) Uani 1 1 d . U . . .
H86A H 0.523115 0.491252 0.294313 0.066 Uiso 1 1 calc R U . . .
H86B H 0.612013 0.543034 0.268544 0.066 Uiso 1 1 calc R U . . .
C68 C 0.1223(4) 0.4698(2) 1.0634(4) 0.058(2) Uani 1 1 d G . . . .
C76 C 0.0599(4) 0.5043(3) 0.9953(3) 0.061(2) Uani 1 1 d G . . . .
C75 C 0.0848(4) 0.5631(3) 0.9888(3) 0.056(2) Uani 1 1 d G . . . .
C65 C 0.1720(5) 0.5874(2) 1.0505(4) 0.056(2) Uani 1 1 d G . . . .
C66 C 0.2345(4) 0.5530(3) 1.1186(4) 0.067(3) Uani 1 1 d G . . . .
C67 C 0.2096(4) 0.4942(3) 1.1251(3) 0.064(3) Uani 1 1 d G . . . .
C20 C 0.8526(7) 0.6412(4) 0.2313(5) 0.0492(17) Uani 1 1 d . . . . .
H20A H 0.787324 0.613783 0.246266 0.059 Uiso 1 1 calc R U . . .
H20B H 0.841826 0.654766 0.161252 0.059 Uiso 1 1 calc R U . . .
C63 C 0.3027(8) 0.6728(5) 1.0665(6) 0.068(3) Uani 1 1 d . . . . .
H63A H 0.368619 0.645369 1.054284 0.082 Uiso 1 1 calc R U . . .
H63B H 0.303136 0.682748 1.138811 0.082 Uiso 1 1 calc R U . . .
C57 C 0.3356(7) 0.3666(4) 0.9708(6) 0.0504(17) Uani 1 1 d . . . . .
H57A H 0.332786 0.392183 1.030347 0.060 Uiso 1 1 calc R U . . .
H57B H 0.419040 0.353694 0.962706 0.060 Uiso 1 1 calc R U . . .
C31 C 0.9375(7) 0.4212(4) 0.5815(6) 0.0511(12) Uani 1 1 d . U . . .
H31A H 0.996574 0.451914 0.596521 0.061 Uiso 1 1 calc R U . . .
H31B H 0.978345 0.390945 0.542071 0.061 Uiso 1 1 calc R U . . .
C70 C 0.0711(7) 0.3761(5) 0.9894(6) 0.064(2) Uani 1 1 d . . . . .
H70A H 0.094101 0.396212 0.926903 0.077 Uiso 1 1 calc R U . . .
H70B H -0.016148 0.369950 0.987476 0.077 Uiso 1 1 calc R U . . .
C12 C 0.8911(8) 0.2767(2) 0.3074(4) 0.080(3) Uani 1 1 d G U . . .
C7 C 0.8047(6) 0.2673(2) 0.3794(5) 0.071(3) Uani 1 1 d G . . . .
C8 C 0.7934(5) 0.2131(3) 0.4235(4) 0.069(2) Uani 1 1 d G . . . .
H8 H 0.734276 0.206691 0.472742 0.082 Uiso 1 1 calc R U . . .
C9 C 0.8685(6) 0.1682(2) 0.3956(4) 0.064(2) Uani 1 1 d G . . . .
H9 H 0.860723 0.131177 0.425684 0.077 Uiso 1 1 calc R U . . .
C10 C 0.9549(6) 0.1776(3) 0.3235(5) 0.069(2) Uani 1 1 d G . . . .
H10 H 1.006252 0.146933 0.304427 0.082 Uiso 1 1 calc R U . . .
C11 C 0.9663(6) 0.2318(3) 0.2795(4) 0.088(4) Uani 1 1 d G . . . .
H11 H 1.025335 0.238205 0.230227 0.105 Uiso 1 1 calc R U . . .
C87 C 0.8836(4) 0.4575(2) 0.2072(3) 0.0524(18) Uani 1 1 d G . . . .
C88 C 0.8860(4) 0.5170(2) 0.1926(3) 0.0460(16) Uani 1 1 d G . . . .
C18 C 0.9638(4) 0.55120(17) 0.2489(3) 0.0448(16) Uani 1 1 d G . . . .
C17 C 1.0392(4) 0.5258(2) 0.3197(3) 0.0484(17) Uani 1 1 d G . . . .
C16 C 1.0368(4) 0.4663(2) 0.3343(3) 0.0492(18) Uani 1 1 d G . . . .
C15 C 0.9590(4) 0.43210(17) 0.2780(4) 0.0491(17) Uani 1 1 d G . . . .
C97 C 0.5537(9) 0.6853(5) 0.2435(9) 0.074(3) Uani 1 1 d . . . . .
C80 C 0.3142(6) 0.2613(3) 1.0002(5) 0.082(3) Uani 1 1 d G . . . .
H80 H 0.398245 0.258635 0.994530 0.099 Uiso 1 1 calc R U . . .
C56 C 0.2577(5) 0.3144(2) 0.9885(4) 0.060(2) Uani 1 1 d G . . . .
C55 C 0.1347(5) 0.3183(3) 0.9968(4) 0.066(2) Uani 1 1 d G . . . .
C77 C 0.0681(6) 0.2690(4) 1.0167(5) 0.089(4) Uani 1 1 d G . . . .
H77 H -0.015942 0.271634 1.022382 0.107 Uiso 1 1 calc R U . . .
C78 C 0.1246(9) 0.2158(3) 1.0284(5) 0.122(7) Uani 1 1 d G . . . .
H78 H 0.079059 0.182148 1.042062 0.147 Uiso 1 1 calc R U . . .
C79 C 0.2476(9) 0.2120(2) 1.0201(5) 0.102(5) Uani 1 1 d G . . . .
H79 H 0.286152 0.175648 1.028136 0.123 Uiso 1 1 calc R U . . .
C61 C 0.3492(5) 0.7246(2) 0.9043(4) 0.057(2) Uani 1 1 d G . . . .
C71 C 0.3766(6) 0.7754(3) 0.8538(4) 0.073(3) Uani 1 1 d G . . . .
H71 H 0.396627 0.774168 0.784714 0.087 Uiso 1 1 calc R U . . .
C72 C 0.3746(7) 0.8280(2) 0.9043(7) 0.110(6) Uani 1 1 d G . . . .
H72 H 0.393272 0.862756 0.869764 0.132 Uiso 1 1 calc R U . . .
C73 C 0.3452(7) 0.8298(3) 1.0053(7) 0.111(6) Uani 1 1 d G . . . .
H73 H 0.343846 0.865765 1.039871 0.133 Uiso 1 1 calc R U . . .
C74 C 0.3178(6) 0.7790(4) 1.0559(5) 0.092(4) Uani 1 1 d G . . . .
H74 H 0.297774 0.780188 1.124930 0.110 Uiso 1 1 calc R U . . .
C62 C 0.3198(5) 0.7263(3) 1.0054(4) 0.062(2) Uani 1 1 d G . . . .
C95 C 0.5321(11) 0.3781(6) 0.6756(12) 0.092(4) Uani 1 1 d . . . . .
H95A H 0.576292 0.359531 0.621395 0.138 Uiso 1 1 calc R U . . .
H95B H 0.447120 0.369361 0.667890 0.138 Uiso 1 1 calc R U . . .
H95C H 0.561089 0.363541 0.740520 0.138 Uiso 1 1 calc R U . . .
C98 C 0.5341(11) 0.7213(9) 0.3284(14) 0.121(6) Uani 1 1 d . . . . .
H98A H 0.451215 0.734531 0.327891 0.182 Uiso 1 1 calc R U . . .
H98B H 0.587409 0.754833 0.325655 0.182 Uiso 1 1 calc R U . . .
H98C H 0.550312 0.699328 0.389980 0.182 Uiso 1 1 calc R U . . .
C6 C 0.7179(14) 0.3142(6) 0.4068(12) 0.103(5) Uani 1 1 d . . . . .
H6A H 0.695031 0.336370 0.345981 0.124 Uiso 1 1 calc R U . . .
H6B H 0.645028 0.296625 0.434737 0.124 Uiso 1 1 calc R U . . .
C13 C 0.9058(17) 0.3317(6) 0.2493(10) 0.099(3) Uani 1 1 d . U . . .
H13A H 0.955789 0.324290 0.189934 0.119 Uiso 1 1 calc R U . . .
H13B H 0.826845 0.345209 0.225046 0.119 Uiso 1 1 calc R U . . .
N3 N 0.538(2) 0.7270(10) 0.600(2) 0.097(6) Uani 0.5 1 d . . P . .
C5 C 0.5869(19) 0.6265(11) 0.6504(14) 0.074(6) Uani 0.5 1 d . . P . .
H5A H 0.648724 0.612069 0.605585 0.111 Uiso 0.5 1 calc R U P . .
H5B H 0.514959 0.602848 0.642470 0.111 Uiso 0.5 1 calc R U P . .
H5C H 0.615428 0.624391 0.720113 0.111 Uiso 0.5 1 calc R U P . .
O1 O 1.2551(8) 0.7611(4) 0.3306(9) 0.103(3) Uani 1 1 d . . . . .
H1 H 1.237158 0.795913 0.319896 0.154 Uiso 1 1 calc R U . . .
C14 C 1.1573(13) 0.7274(9) 0.3162(11) 0.116(6) Uani 1 1 d . . . . .
H14A H 1.096510 0.749272 0.278848 0.174 Uiso 1 1 calc R U . . .
H14B H 1.125673 0.715817 0.381456 0.174 Uiso 1 1 calc R U . . .
H14C H 1.179212 0.692876 0.277998 0.174 Uiso 1 1 calc R U . . .
C28 C 0.5610(15) 0.6828(9) 0.6266(16) 0.063(4) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S32 C33 1.730(8) . ?
S32 C31 1.798(8) . ?
S85 C47 1.687(9) . ?
S85 C86 1.820(9) . ?
O48 C49 1.359(9) . ?
O48 C50 1.572(8) . ?
O39 C36 1.414(9) . ?
O39 C40 1.581(9) . ?
F90 C88 1.315(6) . ?
F92 C16 1.300(6) . ?
O59 C45 1.363(9) . ?
O59 C60 1.454(9) . ?
F91 C17 1.323(6) . ?
O28 C1 1.380(10) . ?
O28 C27 1.420(9) . ?
F82 C75 1.318(7) . ?
O58 C42 1.367(9) . ?
O58 C57 1.418(9) . ?
O19 C20 1.460(9) . ?
O19 C18 1.401(7) . ?
F81 C76 1.322(6) . ?
F84 C67 1.292(7) . ?
O2 C4 1.374(10) . ?
O2 C6 1.462(12) . ?
F89 C87 1.314(6) . ?
O69 C68 1.393(9) . ?
O69 C70 1.436(11) . ?
F83 C66 1.320(7) . ?
O64 C65 1.366(10) . ?
O64 C63 1.480(11) . ?
N37 N38 1.314(10) . ?
N37 C36 1.339(10) . ?
O14 C15 1.389(8) . ?
O14 C13 1.382(16) . ?
N54 C47 1.354(11) . ?
N54 N52 1.328(10) . ?
N38 C33 1.323(11) . ?
N34 N35 1.304(9) . ?
N34 C33 1.322(10) . ?
N53 N51 1.311(10) . ?
N53 C47 1.352(11) . ?
C1 C29 1.411(9) . ?
C1 C2 1.390(10) . ?
N35 C36 1.314(10) . ?
C45 C46 1.395(10) . ?
C45 C44 1.383(10) . ?
N51 C49 1.336(11) . ?
C29 C30 1.371(11) . ?
C29 C86 1.514(11) . ?
C42 C41 1.408(10) . ?
C42 C43 1.405(10) . ?
C41 C46 1.392(11) . ?
C41 C50 1.513(10) . ?
N93 C94 1.096(15) . ?
C2 H2 0.9500 . ?
C2 C19 1.405(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.534(9) . ?
C4 C19 1.385(10) . ?
C4 C30 1.412(10) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C21 C20 1.500(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C19 C31 1.494(11) . ?
C46 H46 0.9500 . ?
N52 C49 1.339(10) . ?
C44 C40 1.505(10) . ?
C44 C43 1.390(11) . ?
C30 H30 0.9500 . ?
C94 C95 1.42(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C43 H43 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.502(9) . ?
N96 C97 1.139(14) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C68 C76 1.3900 . ?
C68 C67 1.3900 . ?
C76 C75 1.3900 . ?
C75 C65 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C62 1.495(13) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C56 1.509(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C55 1.517(13) . ?
C12 C7 1.3900 . ?
C12 C11 1.3900 . ?
C12 C13 1.500(14) . ?
C7 C8 1.3900 . ?
C7 C6 1.505(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C87 C88 1.3900 . ?
C87 C15 1.3900 . ?
C88 C18 1.3900 . ?
C18 C17 1.3900 . ?
C17 C16 1.3900 . ?
C16 C15 1.3900 . ?
C97 C98 1.422(18) . ?
C80 H80 0.9500 . ?
C80 C56 1.3900 . ?
C80 C79 1.3900 . ?
C56 C55 1.3900 . ?
C55 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C78 1.3900 . ?
C78 H78 0.9500 . ?
C78 C79 1.3900 . ?
C79 H79 0.9500 . ?
C61 C71 1.3900 . ?
C61 C62 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C62 1.3900 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N3 C28 1.11(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C28 1.37(3) . ?
O1 H1 0.8400 . ?
O1 C14 1.358(17) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
C33 S32 C31 103.4(4) . . ?
C47 S85 C86 102.7(4) . . ?
C49 O48 C50 110.4(5) . . ?
C36 O39 C40 109.6(5) . . ?
C45 O59 C60 117.3(6) . . ?
C1 O28 C27 116.7(5) . . ?
C42 O58 C57 116.7(6) . . ?
C18 O19 C20 116.6(5) . . ?
C4 O2 C6 118.2(7) . . ?
C68 O69 C70 119.7(7) . . ?
C65 O64 C63 120.0(7) . . ?
N38 N37 C36 115.8(7) . . ?
C13 O14 C15 122.0(8) . . ?
N52 N54 C47 117.6(7) . . ?
N37 N38 C33 117.5(6) . . ?
N35 N34 C33 117.0(7) . . ?
N51 N53 C47 117.4(7) . . ?
O28 C1 C29 117.1(6) . . ?
O28 C1 C2 123.5(6) . . ?
C2 C1 C29 119.5(7) . . ?
N34 N35 C36 117.3(6) . . ?
O59 C45 C46 122.9(6) . . ?
O59 C45 C44 117.4(6) . . ?
C44 C45 C46 119.7(7) . . ?
N53 N51 C49 118.1(7) . . ?
C1 C29 C86 120.2(7) . . ?
C30 C29 C1 119.3(6) . . ?
C30 C29 C86 120.5(6) . . ?
O58 C42 C41 117.9(6) . . ?
O58 C42 C43 123.4(6) . . ?
C41 C42 C43 118.7(7) . . ?
C42 C41 C50 119.9(7) . . ?
C46 C41 C42 119.1(6) . . ?
C46 C41 C50 121.0(7) . . ?
N54 C47 S85 122.3(6) . . ?
N54 C47 N53 123.6(7) . . ?
N53 C47 S85 114.0(6) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C19 120.8(7) . . ?
C19 C2 H2 119.6 . . ?
O28 C27 H27A 109.8 . . ?
O28 C27 H27B 109.8 . . ?
O28 C27 C26 109.2(6) . . ?
H27A C27 H27B 108.3 . . ?
C26 C27 H27A 109.8 . . ?
C26 C27 H27B 109.8 . . ?
O2 C4 C19 116.3(6) . . ?
O2 C4 C30 124.6(7) . . ?
C19 C4 C30 119.1(7) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C20 118.4(4) . . ?
C26 C21 C20 121.5(4) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C27 122.3(4) . . ?
C25 C26 C27 117.7(4) . . ?
C25 C26 C21 120.0 . . ?
C2 C19 C31 119.2(7) . . ?
C4 C19 C2 119.5(6) . . ?
C4 C19 C31 121.2(7) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 C45 121.2(7) . . ?
C41 C46 H46 119.4 . . ?
N54 N52 C49 117.0(7) . . ?
C45 C44 C40 119.8(7) . . ?
C45 C44 C43 119.6(6) . . ?
C43 C44 C40 120.5(7) . . ?
C29 C30 C4 121.6(7) . . ?
C29 C30 H30 119.2 . . ?
C4 C30 H30 119.2 . . ?
N93 C94 C95 178.1(11) . . ?
N37 C36 O39 109.5(6) . . ?
N35 C36 O39 124.2(6) . . ?
N35 C36 N37 126.3(7) . . ?
N38 C33 S32 121.3(6) . . ?
N34 C33 S32 112.7(6) . . ?
N34 C33 N38 125.9(7) . . ?
N51 C49 O48 123.7(7) . . ?
N51 C49 N52 124.9(7) . . ?
N52 C49 O48 111.3(7) . . ?
O39 C40 H40A 109.1 . . ?
O39 C40 H40B 109.1 . . ?
C44 C40 O39 112.6(5) . . ?
C44 C40 H40A 109.1 . . ?
C44 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.2(7) . . ?
C44 C43 H43 119.4 . . ?
O48 C50 H50A 109.3 . . ?
O48 C50 H50B 109.3 . . ?
C41 C50 O48 111.5(5) . . ?
C41 C50 H50A 109.3 . . ?
C41 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
O59 C60 H60A 109.8 . . ?
O59 C60 H60B 109.8 . . ?
O59 C60 C61 109.2(6) . . ?
H60A C60 H60B 108.3 . . ?
C61 C60 H60A 109.8 . . ?
C61 C60 H60B 109.8 . . ?
S85 C86 H86A 108.7 . . ?
S85 C86 H86B 108.7 . . ?
C29 C86 S85 114.0(6) . . ?
C29 C86 H86A 108.7 . . ?
C29 C86 H86B 108.7 . . ?
H86A C86 H86B 107.6 . . ?
C76 C68 O69 124.0(4) . . ?
C76 C68 C67 120.0 . . ?
C67 C68 O69 116.0(4) . . ?
F81 C76 C68 121.3(5) . . ?
F81 C76 C75 118.5(5) . . ?
C68 C76 C75 120.0 . . ?
F82 C75 C76 118.5(5) . . ?
F82 C75 C65 121.5(5) . . ?
C65 C75 C76 120.0 . . ?
O64 C65 C75 114.8(4) . . ?
O64 C65 C66 125.2(4) . . ?
C66 C65 C75 120.0 . . ?
F83 C66 C65 122.1(6) . . ?
F83 C66 C67 117.8(5) . . ?
C65 C66 C67 120.0 . . ?
F84 C67 C68 121.9(5) . . ?
F84 C67 C66 118.1(5) . . ?
C66 C67 C68 120.0 . . ?
O19 C20 C21 110.3(6) . . ?
O19 C20 H20A 109.6 . . ?
O19 C20 H20B 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
O64 C63 H63A 109.8 . . ?
O64 C63 H63B 109.8 . . ?
O64 C63 C62 109.3(7) . . ?
H63A C63 H63B 108.3 . . ?
C62 C63 H63A 109.8 . . ?
C62 C63 H63B 109.8 . . ?
O58 C57 H57A 109.2 . . ?
O58 C57 H57B 109.2 . . ?
O58 C57 C56 112.2(6) . . ?
H57A C57 H57B 107.9 . . ?
C56 C57 H57A 109.2 . . ?
C56 C57 H57B 109.2 . . ?
S32 C31 H31A 108.4 . . ?
S32 C31 H31B 108.4 . . ?
C19 C31 S32 115.4(5) . . ?
C19 C31 H31A 108.4 . . ?
C19 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
O69 C70 H70A 109.9 . . ?
O69 C70 H70B 109.9 . . ?
O69 C70 C55 108.9(7) . . ?
H70A C70 H70B 108.3 . . ?
C55 C70 H70A 109.9 . . ?
C55 C70 H70B 109.9 . . ?
C7 C12 C11 120.0 . . ?
C7 C12 C13 124.8(8) . . ?
C11 C12 C13 115.1(8) . . ?
C12 C7 C6 121.0(9) . . ?
C8 C7 C12 120.0 . . ?
C8 C7 C6 118.9(9) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
F89 C87 C88 116.2(4) . . ?
F89 C87 C15 123.8(4) . . ?
C88 C87 C15 120.0 . . ?
F90 C88 C87 118.5(4) . . ?
F90 C88 C18 121.3(4) . . ?
C87 C88 C18 120.0 . . ?
C88 C18 O19 123.2(4) . . ?
C17 C18 O19 116.8(4) . . ?
C17 C18 C88 120.0 . . ?
F91 C17 C18 120.7(4) . . ?
F91 C17 C16 119.3(4) . . ?
C16 C17 C18 120.0 . . ?
F92 C16 C17 119.9(4) . . ?
F92 C16 C15 120.1(4) . . ?
C17 C16 C15 120.0 . . ?
O14 C15 C87 126.2(4) . . ?
O14 C15 C16 113.5(4) . . ?
C16 C15 C87 120.0 . . ?
N96 C97 C98 178.2(13) . . ?
C56 C80 H80 120.0 . . ?
C56 C80 C79 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C56 C57 117.3(5) . . ?
C55 C56 C57 122.7(5) . . ?
C55 C56 C80 120.0 . . ?
C56 C55 C70 121.3(5) . . ?
C56 C55 C77 120.0 . . ?
C77 C55 C70 118.7(5) . . ?
C55 C77 H77 120.0 . . ?
C78 C77 C55 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C78 C79 C80 120.0 . . ?
C78 C79 H79 120.0 . . ?
C71 C61 C60 117.9(5) . . ?
C71 C61 C62 120.0 . . ?
C62 C61 C60 121.7(5) . . ?
C61 C71 H71 120.0 . . ?
C61 C71 C72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C62 C74 C73 120.0 . . ?
C62 C74 H74 120.0 . . ?
C61 C62 C63 122.4(5) . . ?
C74 C62 C63 117.2(5) . . ?
C74 C62 C61 120.0 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O2 C6 C7 109.8(9) . . ?
O2 C6 H6A 109.7 . . ?
O2 C6 H6B 109.7 . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
O14 C13 C12 111.4(10) . . ?
O14 C13 H13A 109.4 . . ?
O14 C13 H13B 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C28 C5 H5A 109.5 . . ?
C28 C5 H5B 109.5 . . ?
C28 C5 H5C 109.5 . . ?
C14 O1 H1 109.5 . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C28 C5 175(3) . . ?

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
F90 C88 C18 O19 8.5(5) . . . . ?
F90 C88 C18 C17 -174.6(5) . . . . ?
F92 C16 C15 O14 6.6(6) . . . . ?
F92 C16 C15 C87 -179.4(5) . . . . ?
O59 C45 C46 C41 -175.7(5) . . . . ?
O59 C45 C44 C40 -8.0(8) . . . . ?
O59 C45 C44 C43 174.2(5) . . . . ?
O59 C60 C61 C71 118.2(6) . . . . ?
O59 C60 C61 C62 -68.9(7) . . . . ?
F91 C17 C16 F92 0.0(6) . . . . ?
F91 C17 C16 C15 -179.4(5) . . . . ?
O28 C1 C29 C30 176.8(6) . . . . ?
O28 C1 C29 C86 -1.6(9) . . . . ?
O28 C1 C2 C19 -175.5(6) . . . . ?
O28 C27 C26 C21 -60.0(7) . . . . ?
O28 C27 C26 C25 120.8(5) . . . . ?
F82 C75 C65 O64 3.2(6) . . . . ?
F82 C75 C65 C66 -177.5(5) . . . . ?
O58 C42 C41 C46 173.7(5) . . . . ?
O58 C42 C41 C50 -5.0(8) . . . . ?
O58 C42 C43 C44 -175.1(5) . . . . ?
O58 C57 C56 C80 127.4(5) . . . . ?
O58 C57 C56 C55 -54.9(7) . . . . ?
O19 C18 C17 F91 -3.5(5) . . . . ?
O19 C18 C17 C16 177.0(4) . . . . ?
F81 C76 C75 F82 -6.3(6) . . . . ?
F81 C76 C75 C65 176.1(5) . . . . ?
O2 C4 C19 C2 176.8(6) . . . . ?
O2 C4 C19 C31 1.1(9) . . . . ?
O2 C4 C30 C29 -175.6(6) . . . . ?
F89 C87 C88 F90 -3.4(6) . . . . ?
F89 C87 C88 C18 -178.2(6) . . . . ?
F89 C87 C15 O14 -8.8(7) . . . . ?
F89 C87 C15 C16 178.1(6) . . . . ?
O69 C68 C76 F81 4.1(6) . . . . ?
O69 C68 C76 C75 -180.0(5) . . . . ?
O69 C68 C67 F84 0.6(6) . . . . ?
O69 C68 C67 C66 180.0(5) . . . . ?
O69 C70 C55 C56 -67.4(7) . . . . ?
O69 C70 C55 C77 109.7(6) . . . . ?
F83 C66 C67 F84 -4.6(6) . . . . ?
F83 C66 C67 C68 176.1(6) . . . . ?
O64 C65 C66 F83 3.2(7) . . . . ?
O64 C65 C66 C67 179.1(6) . . . . ?
O64 C63 C62 C61 -74.1(8) . . . . ?
O64 C63 C62 C74 112.6(6) . . . . ?
N37 N38 C33 S32 178.8(6) . . . . ?
N37 N38 C33 N34 -5.6(12) . . . . ?
N54 N52 C49 O48 -175.0(6) . . . . ?
N54 N52 C49 N51 8.7(12) . . . . ?
N38 N37 C36 O39 -179.7(6) . . . . ?
N38 N37 C36 N35 3.5(11) . . . . ?
N34 N35 C36 O39 179.4(7) . . . . ?
N34 N35 C36 N37 -4.4(11) . . . . ?
N53 N51 C49 O48 174.7(7) . . . . ?
N53 N51 C49 N52 -9.4(12) . . . . ?
C1 O28 C27 C26 168.6(5) . . . . ?
C1 C29 C30 C4 -1.6(9) . . . . ?
C1 C29 C86 S85 -63.1(8) . . . . ?
C1 C2 C19 C4 -0.8(9) . . . . ?
C1 C2 C19 C31 175.0(6) . . . . ?
N35 N34 C33 S32 -179.3(5) . . . . ?
N35 N34 C33 N38 4.8(12) . . . . ?
C45 O59 C60 C61 148.6(6) . . . . ?
C45 C44 C40 O39 -66.4(8) . . . . ?
C45 C44 C43 C42 0.7(9) . . . . ?
N51 N53 C47 S85 -173.8(6) . . . . ?
N51 N53 C47 N54 10.4(12) . . . . ?
C29 C1 C2 C19 4.6(9) . . . . ?
C42 O58 C57 C56 161.0(5) . . . . ?
C42 C41 C46 C45 2.2(9) . . . . ?
C42 C41 C50 O48 -75.2(7) . . . . ?
C41 C42 C43 C44 5.5(9) . . . . ?
C47 S85 C86 C29 -70.9(7) . . . . ?
C47 N54 N52 C49 1.5(11) . . . . ?
C47 N53 N51 C49 -0.2(11) . . . . ?
C2 C1 C29 C30 -3.4(9) . . . . ?
C2 C1 C29 C86 178.2(6) . . . . ?
C2 C19 C31 S32 112.1(6) . . . . ?
C27 O28 C1 C29 -172.7(6) . . . . ?
C27 O28 C1 C2 7.4(9) . . . . ?
C4 O2 C6 C7 135.0(9) . . . . ?
C4 C19 C31 S32 -72.2(8) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C21 C26 C27 -179.2(6) . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C22 C21 C20 O19 113.1(5) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 179.2(6) . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C26 C21 C20 O19 -69.9(7) . . . . ?
C19 C4 C30 C29 5.5(9) . . . . ?
C46 C45 C44 C40 172.3(6) . . . . ?
C46 C45 C44 C43 -5.5(9) . . . . ?
C46 C41 C50 O48 106.1(7) . . . . ?
N52 N54 C47 S85 173.6(6) . . . . ?
N52 N54 C47 N53 -11.1(12) . . . . ?
C44 C45 C46 C41 4.1(9) . . . . ?
C30 C29 C86 S85 118.5(7) . . . . ?
C30 C4 C19 C2 -4.2(9) . . . . ?
C30 C4 C19 C31 -179.9(6) . . . . ?
C36 O39 C40 C44 -71.4(7) . . . . ?
C36 N37 N38 C33 1.3(10) . . . . ?
C33 S32 C31 C19 -61.4(7) . . . . ?
C33 N34 N35 C36 0.2(10) . . . . ?
C49 O48 C50 C41 -73.0(7) . . . . ?
C40 O39 C36 N37 171.8(6) . . . . ?
C40 O39 C36 N35 -11.4(9) . . . . ?
C40 C44 C43 C42 -177.1(6) . . . . ?
C43 C42 C41 C46 -6.9(9) . . . . ?
C43 C42 C41 C50 174.4(5) . . . . ?
C43 C44 C40 O39 111.4(7) . . . . ?
C50 O48 C49 N51 -13.3(9) . . . . ?
C50 O48 C49 N52 170.3(6) . . . . ?
C50 C41 C46 C45 -179.1(6) . . . . ?
C60 O59 C45 C46 16.8(9) . . . . ?
C60 O59 C45 C44 -162.9(6) . . . . ?
C60 C61 C71 C72 173.0(6) . . . . ?
C60 C61 C62 C63 14.2(8) . . . . ?
C60 C61 C62 C74 -172.7(6) . . . . ?
C86 S85 C47 N54 -11.0(8) . . . . ?
C86 S85 C47 N53 173.2(6) . . . . ?
C86 C29 C30 C4 176.7(6) . . . . ?
C68 O69 C70 C55 141.1(6) . . . . ?
C68 C76 C75 F82 177.6(5) . . . . ?
C68 C76 C75 C65 0.0 . . . . ?
C76 C68 C67 F84 -179.3(5) . . . . ?
C76 C68 C67 C66 0.0 . . . . ?
C76 C75 C65 O64 -179.2(5) . . . . ?
C76 C75 C65 C66 0.0 . . . . ?
C75 C65 C66 F83 -175.9(6) . . . . ?
C75 C65 C66 C67 0.0 . . . . ?
C65 O64 C63 C62 153.5(7) . . . . ?
C65 C66 C67 F84 179.3(5) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C67 C68 C76 F81 -176.0(5) . . . . ?
C67 C68 C76 C75 0.0 . . . . ?
C20 O19 C18 C88 39.4(7) . . . . ?
C20 O19 C18 C17 -137.5(5) . . . . ?
C20 C21 C22 C23 177.0(6) . . . . ?
C20 C21 C26 C27 3.9(7) . . . . ?
C20 C21 C26 C25 -177.0(6) . . . . ?
C63 O64 C65 C75 -156.0(6) . . . . ?
C63 O64 C65 C66 24.8(9) . . . . ?
C57 O58 C42 C41 -160.0(6) . . . . ?
C57 O58 C42 C43 20.6(9) . . . . ?
C57 C56 C55 C70 -0.6(7) . . . . ?
C57 C56 C55 C77 -177.6(6) . . . . ?
C31 S32 C33 N38 -20.6(7) . . . . ?
C31 S32 C33 N34 163.2(6) . . . . ?
C70 O69 C68 C76 34.0(8) . . . . ?
C70 O69 C68 C67 -146.0(6) . . . . ?
C70 C55 C77 C78 -177.1(6) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C12 C7 C6 O2 -83.4(13) . . . . ?
C7 C12 C11 C10 0.0 . . . . ?
C7 C12 C13 O14 75.7(15) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C7 C6 O2 100.0(12) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C11 C12 C7 C8 0.0 . . . . ?
C11 C12 C7 C6 -176.6(7) . . . . ?
C11 C12 C13 O14 -108.9(11) . . . . ?
C87 C88 C18 O19 -176.8(5) . . . . ?
C87 C88 C18 C17 0.0 . . . . ?
C88 C87 C15 O14 173.1(6) . . . . ?
C88 C87 C15 C16 0.0 . . . . ?
C88 C18 C17 F91 179.4(5) . . . . ?
C88 C18 C17 C16 0.0 . . . . ?
C18 O19 C20 C21 133.6(5) . . . . ?
C18 C17 C16 F92 179.4(5) . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 O14 -173.9(5) . . . . ?
C17 C16 C15 C87 0.0 . . . . ?
C15 O14 C13 C12 -166.6(8) . . . . ?
C15 C87 C88 F90 174.8(5) . . . . ?
C15 C87 C88 C18 0.0 . . . . ?
C80 C56 C55 C70 177.0(6) . . . . ?
C80 C56 C55 C77 0.0 . . . . ?
C56 C80 C79 C78 0.0 . . . . ?
C56 C55 C77 C78 0.0 . . . . ?
C55 C77 C78 C79 0.0 . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C79 C80 C56 C57 177.8(6) . . . . ?
C79 C80 C56 C55 0.0 . . . . ?
C61 C71 C72 C73 0.0 . . . . ?
C71 C61 C62 C63 -173.1(6) . . . . ?
C71 C61 C62 C74 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C62 0.0 . . . . ?
C73 C74 C62 C63 173.5(6) . . . . ?
C73 C74 C62 C61 0.0 . . . . ?
C62 C61 C71 C72 0.0 . . . . ?
C6 O2 C4 C19 -160.0(10) . . . . ?
C6 O2 C4 C30 21.1(12) . . . . ?
C6 C7 C8 C9 176.6(7) . . . . ?
C13 O14 C15 C87 19.7(12) . . . . ?
C13 O14 C15 C16 -166.8(10) . . . . ?
C13 C12 C7 C8 175.2(9) . . . . ?
C13 C12 C7 C6 -1.4(10) . . . . ?
C13 C12 C11 C10 -175.6(9) . . . . ?

_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 2.091
_oxdiff_exptl_absorpt_empirical_full_min 0.550
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5d-a-dcm-hex-3_auto
_database_code_depnum_ccdc_archive 'CCDC 2261291'
loop_
_audit_author_name
_audit_author_address
'Mei-Xiang Wang'
;Tsinghua University
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_audit_creation_date             2023-04-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H36 O8'
_chemical_formula_sum            'C36 H36 O8'
_chemical_formula_weight         596.65
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.6803(7)
_cell_length_b                   12.0458(8)
_cell_length_c                   23.3062(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2998.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20515
_cell_measurement_temperature    112(8)
_cell_measurement_theta_max      77.3460
_cell_measurement_theta_min      3.8260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25654
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.000
_diffrn_reflns_theta_min         4.131
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      112(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  68.00   0.50    0.08    --  106.93 -57.00-180.00   66
  2  ω     35.00 105.00   0.50    0.08    --  106.93 -97.00 -58.00  140
  3  ω     35.00 107.00   0.50    0.08    --  106.93 -77.00 -30.00  144
  4  ω    -24.00  26.00   0.50    0.05    --  -48.14  19.00   0.00  100
  5  ω    -24.00  26.00   0.50    0.05    --  -48.14  19.00  60.00  100
  6  ω     35.00  68.00   0.50    0.08    --  106.93 -57.00  60.00   66
  7  ω     35.00  68.00   0.50    0.08    --  106.93 -57.00  30.00   66
  8  ω     35.00  68.00   0.50    0.08    --  106.93 -57.00 150.00   66
  9  ω     96.00 178.00   0.50    0.08    --  106.93  19.00 120.00  164
 10  ω     96.00 178.00   0.50    0.08    --  106.93  38.00   0.00  164
 11  ω     95.00 178.00   0.50    0.08    --  106.93  47.00 -51.00  166
 12  ω     27.00 120.00   0.50    0.05    --   48.14  77.00-180.00  186
 13  ω     37.00 120.00   0.50    0.05    --   48.14  47.00 -51.00  166
 14  ω     34.00  98.00   0.50    0.05    --   48.14  57.00   0.00  128
 15  ω     34.00 120.00   0.50    0.05    --   48.14  57.00  60.00  172
 16  ω    -64.00 -32.00   0.50    0.08    -- -104.00  57.00  90.00   64
 17  ω    -64.00 -32.00   0.50    0.08    -- -104.00  57.00  60.00   64
 18  ω    -64.00 -32.00   0.50    0.08    -- -104.00  57.00   0.00   64
 19  ω    -64.00 -32.00   0.50    0.08    -- -104.00  57.00 -30.00   64
 20  ω   -175.00 -90.00   0.50    0.08    -- -104.00 -57.00 -90.00  170
 21  ω   -120.00 -73.00   0.50    0.05    --  -48.14-125.00 -90.00   94
 22  ω   -129.00 -32.00   0.50    0.08    -- -104.00  84.00 156.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1349768000
_diffrn_orient_matrix_UB_12      -0.0424666000
_diffrn_orient_matrix_UB_13      0.0073840000
_diffrn_orient_matrix_UB_21      0.0099357000
_diffrn_orient_matrix_UB_22      -0.0620612000
_diffrn_orient_matrix_UB_23      -0.0575602000
_diffrn_orient_matrix_UB_31      0.0495304000
_diffrn_orient_matrix_UB_32      -0.1036301000
_diffrn_orient_matrix_UB_33      0.0315467000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.946
_reflns_number_gt                6085
_reflns_number_total             6203
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_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)'
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 2565 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_coef       0.0036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.090
_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)+(0.0381P)²+0.9130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0832
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C27(H27), C33(H33)
1.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C7(H7A,H7B), C18(H18A,H18B), C14(H14A,H14B)
1.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C5(H5), C44(H44), C23(H23), C43(H43), C16(H16), C37(H37), C40(H40),
 C11(H11), C41(H41), C10(H10), C42(H42), C39(H39), C38(H38)
1.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C34(H34A,H34B,H34C), C29(H29A,H29B,H29C), C35(H35A,H35B,
 H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O26 O 0.90444(12) 0.11864(12) 0.47705(6) 0.0212(3) Uani 1 1 d . . . . .
O2 O 0.63522(13) 0.11146(11) 0.36240(6) 0.0219(3) Uani 1 1 d . . . . .
O19 O 0.95780(13) 0.47157(12) 0.36870(6) 0.0253(3) Uani 1 1 d . . . . .
O8 O 0.20006(13) 0.52307(11) 0.31739(7) 0.0277(3) Uani 1 1 d . . . . .
O13 O 0.55189(15) 0.84537(12) 0.36450(8) 0.0327(4) Uani 1 1 d . . . . .
O30 O 0.69521(14) 0.09561(14) 0.48091(7) 0.0328(4) Uani 1 1 d . . . . .
O32 O 0.89802(14) 0.47113(17) 0.25083(8) 0.0451(5) Uani 1 1 d . . . . .
O36 O 0.69291(16) 0.49466(17) 0.25710(8) 0.0448(5) Uani 1 1 d . . . . .
C20 C 0.87318(17) 0.38588(16) 0.37002(8) 0.0196(4) Uani 1 1 d . . . . .
C21 C 0.86987(17) 0.30702(16) 0.41316(8) 0.0201(4) Uani 1 1 d . . . . .
H21 H 0.924993 0.313965 0.444947 0.024 Uiso 1 1 calc R U . . .
C5 C 0.38007(18) 0.26699(16) 0.30871(8) 0.0205(4) Uani 1 1 d . . . . .
H5 H 0.420327 0.283530 0.273384 0.025 Uiso 1 1 calc R U . . .
C4 C 0.42437(18) 0.17931(15) 0.34218(8) 0.0198(4) Uani 1 1 d . . . . .
C44 C 0.42142(18) 0.57058(16) 0.32517(8) 0.0202(4) Uani 1 1 d . . . . .
H44 H 0.447255 0.497330 0.315789 0.024 Uiso 1 1 calc R U . . .
C23 C 0.70892(17) 0.28543(16) 0.32110(8) 0.0196(4) Uani 1 1 d . . . . .
H23 H 0.652922 0.279191 0.289596 0.023 Uiso 1 1 calc R U . . .
C31 C 0.78771(18) 0.45486(16) 0.27443(8) 0.0212(4) Uani 1 1 d . . . . .
C22 C 0.78709(17) 0.21746(16) 0.41086(8) 0.0190(4) Uani 1 1 d . . . . .
C1 C 0.70640(18) 0.20535(15) 0.36406(8) 0.0187(4) Uani 1 1 d . . . . .
C3 C 0.53174(18) 0.10812(16) 0.32276(8) 0.0210(4) Uani 1 1 d . . . . .
H3A H 0.502644 0.030487 0.318682 0.025 Uiso 1 1 calc R U . . .
H3B H 0.560502 0.133867 0.284631 0.025 Uiso 1 1 calc R U . . .
C17 C 0.88009(19) 0.60635(16) 0.43721(9) 0.0236(4) Uani 1 1 d . . . . .
C24 C 0.79186(17) 0.37463(16) 0.32329(8) 0.0196(4) Uani 1 1 d . . . . .
C43 C 0.51065(18) 0.65214(16) 0.33680(8) 0.0211(4) Uani 1 1 d . . . . .
H43 H 0.597275 0.634533 0.335093 0.025 Uiso 1 1 calc R U . . .
C6 C 0.27816(18) 0.33070(16) 0.32602(9) 0.0229(4) Uani 1 1 d . . . . .
C12 C 0.47283(19) 0.75912(16) 0.35088(8) 0.0228(4) Uani 1 1 d . . . . .
C16 C 0.82963(19) 0.67597(17) 0.39544(9) 0.0242(4) Uani 1 1 d . . . . .
H16 H 0.863515 0.674779 0.357759 0.029 Uiso 1 1 calc R U . . .
C25 C 0.78684(19) 0.13615(17) 0.45954(8) 0.0218(4) Uani 1 1 d . . . . .
C15 C 0.73092(19) 0.74702(16) 0.40773(9) 0.0249(4) Uani 1 1 d . . . . .
C37 C 0.8314(2) 0.61045(18) 0.49201(9) 0.0289(5) Uani 1 1 d . . . . .
H37 H 0.866250 0.565051 0.521265 0.035 Uiso 1 1 calc R U . . .
C40 C 0.3658(2) 0.15667(17) 0.39411(9) 0.0253(4) Uani 1 1 d . . . . .
H40 H 0.396043 0.098371 0.417819 0.030 Uiso 1 1 calc R U . . .
C7 C 0.2282(2) 0.42210(17) 0.28786(10) 0.0267(4) Uani 1 1 d . . . . .
H7A H 0.290782 0.437943 0.257625 0.032 Uiso 1 1 calc R U . . .
H7B H 0.151200 0.395250 0.268701 0.032 Uiso 1 1 calc R U . . .
C9 C 0.29563(18) 0.59637(16) 0.32729(8) 0.0210(4) Uani 1 1 d . . . . .
C27 C 0.9245(2) 0.04553(17) 0.52643(8) 0.0237(4) Uani 1 1 d . . . . .
H27 H 0.860118 0.061326 0.556490 0.028 Uiso 1 1 calc R U . . .
C11 C 0.3464(2) 0.78538(17) 0.35185(9) 0.0254(4) Uani 1 1 d . . . . .
H11 H 0.320478 0.858927 0.360561 0.030 Uiso 1 1 calc R U . . .
C18 C 0.98511(19) 0.52863(18) 0.42134(9) 0.0264(4) Uani 1 1 d . . . . .
H18A H 1.063716 0.571364 0.416977 0.032 Uiso 1 1 calc R U . . .
H18B H 0.997388 0.473773 0.452462 0.032 Uiso 1 1 calc R U . . .
C41 C 0.2636(2) 0.21888(18) 0.41138(10) 0.0296(5) Uani 1 1 d . . . . .
H41 H 0.223151 0.202193 0.446639 0.036 Uiso 1 1 calc R U . . .
C10 C 0.25852(19) 0.70519(17) 0.34024(9) 0.0239(4) Uani 1 1 d . . . . .
H10 H 0.172034 0.723565 0.340982 0.029 Uiso 1 1 calc R U . . .
C42 C 0.2198(2) 0.30549(17) 0.37759(10) 0.0282(4) Uani 1 1 d . . . . .
H42 H 0.149557 0.347678 0.389827 0.034 Uiso 1 1 calc R U . . .
C39 C 0.6810(2) 0.74801(19) 0.46282(10) 0.0308(5) Uani 1 1 d . . . . .
H39 H 0.612228 0.794986 0.471638 0.037 Uiso 1 1 calc R U . . .
C28 C 1.0522(2) 0.07683(19) 0.54856(10) 0.0299(5) Uani 1 1 d . . . . .
H28A H 1.114934 0.062855 0.518745 0.045 Uiso 1 1 calc R U . . .
H28B H 1.071793 0.032265 0.582574 0.045 Uiso 1 1 calc R U . . .
H28C H 1.052925 0.155753 0.558771 0.045 Uiso 1 1 calc R U . . .
C38 C 0.7318(2) 0.6805(2) 0.50474(10) 0.0339(5) Uani 1 1 d . . . . .
H38 H 0.698416 0.681933 0.542508 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6835(2) 0.82455(18) 0.36199(10) 0.0309(5) Uani 1 1 d . . . . .
H14A H 0.728422 0.896135 0.365402 0.037 Uiso 1 1 calc R U . . .
H14B H 0.703842 0.792751 0.323944 0.037 Uiso 1 1 calc R U . . .
C33 C 0.9083(2) 0.5507(2) 0.20346(11) 0.0383(6) Uani 1 1 d . . . . .
H33 H 0.822853 0.573618 0.190564 0.046 Uiso 1 1 calc R U . . .
C34 C 0.9786(3) 0.6495(2) 0.22489(11) 0.0439(6) Uani 1 1 d . . . . .
H34A H 0.930144 0.685984 0.255240 0.066 Uiso 1 1 calc R U . . .
H34B H 0.992012 0.701743 0.193234 0.066 Uiso 1 1 calc R U . . .
H34C H 1.059664 0.625786 0.240272 0.066 Uiso 1 1 calc R U . . .
C29 C 0.9140(3) -0.0729(2) 0.50755(12) 0.0439(7) Uani 1 1 d . . . . .
H29A H 0.830081 -0.086201 0.491935 0.066 Uiso 1 1 calc R U . . .
H29B H 0.928126 -0.122024 0.540448 0.066 Uiso 1 1 calc R U . . .
H29C H 0.976744 -0.088113 0.477907 0.066 Uiso 1 1 calc R U . . .
C35 C 0.9741(4) 0.4914(3) 0.15593(12) 0.0575(8) Uani 1 1 d . . . . .
H35A H 1.058194 0.470036 0.168606 0.086 Uiso 1 1 calc R U . . .
H35B H 0.980594 0.540605 0.122561 0.086 Uiso 1 1 calc R U . . .
H35C H 0.926686 0.424816 0.145435 0.086 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O26 C25 1.337(2) . ?
O26 C27 1.465(2) . ?
O2 C1 1.363(2) . ?
O2 C3 1.441(2) . ?
O19 C20 1.372(2) . ?
O19 C18 1.436(3) . ?
O8 C7 1.429(2) . ?
O8 C9 1.369(2) . ?
O13 C12 1.376(2) . ?
O13 C14 1.429(3) . ?
O30 C25 1.202(3) . ?
O32 C31 1.315(2) . ?
O32 C33 1.466(3) . ?
O36 C31 1.191(3) . ?
C20 C21 1.384(3) . ?
C20 C24 1.400(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.396(3) . ?
C5 C6 1.391(3) . ?
C4 C3 1.502(3) . ?
C4 C40 1.389(3) . ?
C44 H44 0.9500 . ?
C44 C43 1.395(3) . ?
C44 C9 1.380(3) . ?
C23 H23 0.9500 . ?
C23 C1 1.391(3) . ?
C23 C24 1.394(3) . ?
C31 C24 1.494(3) . ?
C22 C1 1.398(3) . ?
C22 C25 1.499(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C17 C16 1.393(3) . ?
C17 C37 1.380(3) . ?
C17 C18 1.507(3) . ?
C43 H43 0.9500 . ?
C43 C12 1.390(3) . ?
C6 C7 1.513(3) . ?
C6 C42 1.387(3) . ?
C12 C11 1.388(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.388(3) . ?
C15 C39 1.390(3) . ?
C15 C14 1.505(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 C10 1.402(3) . ?
C27 H27 1.0000 . ?
C27 C28 1.506(3) . ?
C27 C29 1.498(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.373(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C41 H41 0.9500 . ?
C41 C42 1.389(3) . ?
C10 H10 0.9500 . ?
C42 H42 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.382(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C38 H38 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C33 H33 1.0000 . ?
C33 C34 1.494(4) . ?
C33 C35 1.493(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

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
C25 O26 C27 118.16(15) . . ?
C1 O2 C3 117.98(14) . . ?
C20 O19 C18 118.33(15) . . ?
C9 O8 C7 118.24(16) . . ?
C12 O13 C14 117.49(16) . . ?
C31 O32 C33 118.66(16) . . ?
O19 C20 C21 123.34(17) . . ?
O19 C20 C24 117.65(17) . . ?
C21 C20 C24 118.88(17) . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.27(17) . . ?
C22 C21 H21 119.4 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C4 121.37(18) . . ?
C5 C4 C3 121.50(17) . . ?
C40 C4 C5 118.87(18) . . ?
C40 C4 C3 119.62(17) . . ?
C43 C44 H44 120.0 . . ?
C9 C44 H44 120.0 . . ?
C9 C44 C43 119.97(18) . . ?
C1 C23 H23 119.3 . . ?
C1 C23 C24 121.38(17) . . ?
C24 C23 H23 119.3 . . ?
O32 C31 C24 112.87(16) . . ?
O36 C31 O32 124.05(18) . . ?
O36 C31 C24 122.97(18) . . ?
C21 C22 C1 120.07(17) . . ?
C21 C22 C25 118.50(17) . . ?
C1 C22 C25 121.43(17) . . ?
O2 C1 C23 124.45(17) . . ?
O2 C1 C22 116.91(16) . . ?
C23 C1 C22 118.53(17) . . ?
O2 C3 C4 112.11(15) . . ?
O2 C3 H3A 109.2 . . ?
O2 C3 H3B 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C16 C17 C18 119.35(19) . . ?
C37 C17 C16 118.6(2) . . ?
C37 C17 C18 122.00(18) . . ?
C20 C24 C31 123.28(17) . . ?
C23 C24 C20 119.85(17) . . ?
C23 C24 C31 116.86(17) . . ?
C44 C43 H43 120.0 . . ?
C12 C43 C44 120.01(18) . . ?
C12 C43 H43 120.0 . . ?
C5 C6 C7 120.46(19) . . ?
C42 C6 C5 118.80(18) . . ?
C42 C6 C7 120.67(19) . . ?
O13 C12 C43 125.19(18) . . ?
O13 C12 C11 114.93(18) . . ?
C11 C12 C43 119.88(18) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 C17 121.4(2) . . ?
C15 C16 H16 119.3 . . ?
O26 C25 C22 109.41(16) . . ?
O30 C25 O26 125.05(18) . . ?
O30 C25 C22 125.50(18) . . ?
C16 C15 C39 119.15(19) . . ?
C16 C15 C14 119.5(2) . . ?
C39 C15 C14 121.3(2) . . ?
C17 C37 H37 119.7 . . ?
C17 C37 C38 120.5(2) . . ?
C38 C37 H37 119.7 . . ?
C4 C40 H40 119.9 . . ?
C41 C40 C4 120.14(19) . . ?
C41 C40 H40 119.9 . . ?
O8 C7 C6 114.23(18) . . ?
O8 C7 H7A 108.7 . . ?
O8 C7 H7B 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
O8 C9 C44 125.08(17) . . ?
O8 C9 C10 115.36(17) . . ?
C44 C9 C10 119.57(18) . . ?
O26 C27 H27 109.6 . . ?
O26 C27 C28 104.54(16) . . ?
O26 C27 C29 109.32(17) . . ?
C28 C27 H27 109.6 . . ?
C29 C27 H27 109.6 . . ?
C29 C27 C28 114.0(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.09(18) . . ?
C10 C11 H11 120.0 . . ?
O19 C18 C17 110.85(16) . . ?
O19 C18 H18A 109.5 . . ?
O19 C18 H18B 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.5(2) . . ?
C42 C41 H41 119.7 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.45(18) . . ?
C11 C10 H10 119.8 . . ?
C6 C42 C41 120.3(2) . . ?
C6 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C15 C39 H39 120.1 . . ?
C38 C39 C15 119.8(2) . . ?
C38 C39 H39 120.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.5(2) . . ?
C39 C38 H38 119.8 . . ?
O13 C14 C15 114.26(19) . . ?
O13 C14 H14A 108.7 . . ?
O13 C14 H14B 108.7 . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
O32 C33 H33 109.8 . . ?
O32 C33 C34 107.9(2) . . ?
O32 C33 C35 106.4(2) . . ?
C34 C33 H33 109.8 . . ?
C35 C33 H33 109.8 . . ?
C35 C33 C34 113.1(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

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
O19 C20 C21 C22 -176.02(17) . . . . ?
O19 C20 C24 C23 176.48(17) . . . . ?
O19 C20 C24 C31 -3.9(3) . . . . ?
O8 C9 C10 C11 178.96(18) . . . . ?
O13 C12 C11 C10 -178.53(18) . . . . ?
O32 C31 C24 C20 53.5(3) . . . . ?
O32 C31 C24 C23 -126.9(2) . . . . ?
O36 C31 C24 C20 -130.3(2) . . . . ?
O36 C31 C24 C23 49.3(3) . . . . ?
C20 O19 C18 C17 -76.1(2) . . . . ?
C20 C21 C22 C1 0.7(3) . . . . ?
C20 C21 C22 C25 -178.94(17) . . . . ?
C21 C20 C24 C23 0.4(3) . . . . ?
C21 C20 C24 C31 -179.97(17) . . . . ?
C21 C22 C1 O2 174.94(16) . . . . ?
C21 C22 C1 C23 -1.5(3) . . . . ?
C21 C22 C25 O26 -39.1(2) . . . . ?
C21 C22 C25 O30 138.6(2) . . . . ?
C5 C4 C3 O2 120.46(19) . . . . ?
C5 C4 C40 C41 1.4(3) . . . . ?
C5 C6 C7 O8 -135.97(19) . . . . ?
C5 C6 C42 C41 0.7(3) . . . . ?
C4 C5 C6 C7 -177.31(17) . . . . ?
C4 C5 C6 C42 -0.3(3) . . . . ?
C4 C40 C41 C42 -1.1(3) . . . . ?
C44 C43 C12 O13 178.34(18) . . . . ?
C44 C43 C12 C11 -1.7(3) . . . . ?
C44 C9 C10 C11 -1.3(3) . . . . ?
C31 O32 C33 C34 109.7(2) . . . . ?
C31 O32 C33 C35 -128.6(3) . . . . ?
C1 O2 C3 C4 -73.4(2) . . . . ?
C1 C23 C24 C20 -1.2(3) . . . . ?
C1 C23 C24 C31 179.18(17) . . . . ?
C1 C22 C25 O26 141.22(18) . . . . ?
C1 C22 C25 O30 -41.1(3) . . . . ?
C3 O2 C1 C23 -17.9(3) . . . . ?
C3 O2 C1 C22 165.89(16) . . . . ?
C3 C4 C40 C41 -177.41(18) . . . . ?
C17 C16 C15 C39 -0.4(3) . . . . ?
C17 C16 C15 C14 177.13(18) . . . . ?
C17 C37 C38 C39 -0.8(3) . . . . ?
C24 C20 C21 C22 -0.2(3) . . . . ?
C24 C23 C1 O2 -174.40(17) . . . . ?
C24 C23 C1 C22 1.7(3) . . . . ?
C43 C44 C9 O8 -179.18(18) . . . . ?
C43 C44 C9 C10 1.1(3) . . . . ?
C43 C12 C11 C10 1.5(3) . . . . ?
C6 C5 C4 C3 178.03(17) . . . . ?
C6 C5 C4 C40 -0.8(3) . . . . ?
C12 O13 C14 C15 -69.1(3) . . . . ?
C12 C11 C10 C9 0.0(3) . . . . ?
C16 C17 C37 C38 1.7(3) . . . . ?
C16 C17 C18 O19 -46.4(2) . . . . ?
C16 C15 C39 C38 1.4(3) . . . . ?
C16 C15 C14 O13 146.49(19) . . . . ?
C25 O26 C27 C28 -159.05(17) . . . . ?
C25 O26 C27 C29 78.5(2) . . . . ?
C25 C22 C1 O2 -5.4(3) . . . . ?
C25 C22 C1 C23 178.21(17) . . . . ?
C15 C39 C38 C37 -0.8(3) . . . . ?
C37 C17 C16 C15 -1.2(3) . . . . ?
C37 C17 C18 O19 133.2(2) . . . . ?
C40 C4 C3 O2 -60.7(2) . . . . ?
C40 C41 C42 C6 0.0(3) . . . . ?
C7 O8 C9 C44 -18.1(3) . . . . ?
C7 O8 C9 C10 161.69(18) . . . . ?
C7 C6 C42 C41 177.71(19) . . . . ?
C9 O8 C7 C6 83.8(2) . . . . ?
C9 C44 C43 C12 0.4(3) . . . . ?
C27 O26 C25 O30 -0.7(3) . . . . ?
C27 O26 C25 C22 177.03(16) . . . . ?
C18 O19 C20 C21 -41.9(3) . . . . ?
C18 O19 C20 C24 142.29(17) . . . . ?
C18 C17 C16 C15 178.47(18) . . . . ?
C18 C17 C37 C38 -177.87(19) . . . . ?
C42 C6 C7 O8 47.0(3) . . . . ?
C39 C15 C14 O13 -36.0(3) . . . . ?
C14 O13 C12 C43 2.4(3) . . . . ?
C14 O13 C12 C11 -177.56(19) . . . . ?
C14 C15 C39 C38 -176.1(2) . . . . ?
C33 O32 C31 O36 5.7(4) . . . . ?
C33 O32 C31 C24 -178.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.724
_oxdiff_exptl_absorpt_empirical_full_min 0.802
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_25aa_auto
_database_code_depnum_ccdc_archive 'CCDC 2261294'
loop_
_audit_author_name
_audit_author_address
'Mei-Xiang Wang'
;Tsinghua University
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_audit_creation_date             2023-03-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H44 F8 N8 O10 S2, 1.5(C4 H8 O)'
_chemical_formula_sum            'C70 H56 F8 N8 O11.50 S2'
_chemical_formula_weight         1409.34
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O F N S'
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.9270(2)
_cell_length_b                   13.6209(3)
_cell_length_c                   14.7225(3)
_cell_angle_alpha                101.208(2)
_cell_angle_beta                 104.314(2)
_cell_angle_gamma                101.040(2)
_cell_volume                     1646.58(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    34586
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.6620
_cell_measurement_theta_min      3.1800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            58642
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.402
_diffrn_reflns_theta_min         3.203
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  24.00   0.50    0.05    --  -48.14  38.00  90.00  130
  2  ω    -64.00  24.00   0.50    0.05    --  -48.14  62.00 -34.00  176
  3  ω    -71.00 -32.00   0.50    0.17    -- -104.00  62.00 -34.00   78
  4  ω    -61.00 -32.00   0.50    0.17    -- -104.00  57.00 -60.00   58
  5  ω    -41.00  24.00   0.50    0.05    --  -48.14  38.00-150.00  130
  6  ω    -23.00  27.00   0.50    0.05    --    8.00  97.00-177.14  100
  7  ω     -2.00  30.50   0.50    0.05    --   28.00  95.00-107.44   65
  8  ω     16.00  42.00   0.50    0.05    --   44.00  91.00-129.08   52
  9  ω    -13.00  17.50   0.50    0.05    --   20.00 101.00 -63.17   61
 10  ω    -22.00  13.50   0.50    0.05    --   12.00 102.00  58.17   71
 11  ω     27.00 120.00   0.50    0.05    --   48.14  77.00   0.00  186
 12  ω     40.00 131.00   0.50    0.05    --   60.00  74.00 -63.25  182
 13  ω     35.00 128.00   0.50    0.05    --   56.00  75.00 -97.73  186
 14  ω     36.00 128.00   0.50    0.05    --   56.00  74.00 -73.65  184
 15  ω     47.00  77.00   0.50    0.05    --   68.00  76.00   5.00   60
 16  ω     36.00 128.00   0.50    0.05    --   56.00  72.00  21.18  184
 17  ω     33.00 120.00   0.50    0.05    --   48.14  62.00 -34.00  174
 18  ω     34.00 128.00   0.50    0.05    --   56.00  77.00  40.91  188
 19  ω     36.00 128.00   0.50    0.05    --   56.00  74.00 120.23  184
 20  ω     40.00 131.00   0.50    0.05    --   60.00  72.00 148.80  182
 21  ω     91.00 178.00   0.50    0.17    --  106.93  62.00 -34.00  174
 22  ω     35.00  68.00   0.50    0.17    --  106.93 -57.00 -30.00   66
 23  ω     35.00  75.00   0.50    0.17    --  106.93 -62.00-171.00   80
 24  ω    -23.00  64.00   0.50    0.05    --   48.14 -62.00-171.00  174
 25  ω     36.00  97.00   0.50    0.17    --  106.93 -77.00  60.00  122
 26  ω     35.00 106.00   0.50    0.17    --  106.93 -99.00  60.00  142
 27  ω     36.00 103.00   0.50    0.17    --  106.93 -99.00   0.00  134
 28  ω     43.00  75.00   0.50    0.17    --  106.93-125.00 -60.00   64
 29  ω     35.00  91.00   0.50    0.17    --  106.93 -99.00-180.00  112
 30  ω     50.00 109.00   0.50    0.17    --  106.93-125.00   0.00  118
 31  ω     43.00 108.00   0.50    0.17    --  106.93-109.00 178.17  130
 32  ω    -72.00 -36.00   0.50    0.17    -- -104.00 147.00 165.73   72
 33  ω   -128.00 -80.00   0.50    0.17    -- -104.00 147.00 165.73   96
 34  ω   -102.00 -32.00   0.50    0.17    -- -104.00 125.00  90.00  140
 35  ω    -94.00 -63.00   0.50    0.17    -- -104.00 142.00 -16.55   62
 36  ω   -124.00 -98.00   0.50    0.17    -- -104.00 142.00 -16.55   52
 37  ω   -108.00 -68.00   0.50    0.17    -- -104.00 111.00 -85.48   80
 38  ω   -165.00 -82.00   0.50    0.17    -- -104.00 -80.00 -70.46  166
 39  ω   -175.00 -81.00   0.50    0.17    -- -104.00 -79.00 -36.49  188
 40  ω    -97.00 -62.00   0.50    0.17    --  -84.00 -77.00 -92.59   70
 41  ω    -76.00 -50.00   0.50    0.05    --  -72.00 -77.00-170.04   52
 42  ω   -139.00 -70.00   0.50    0.17    --  -92.00 -77.00 -14.65  138
 43  ω    -76.00 -50.00   0.50    0.05    --  -72.00 -77.00 -24.89   52
 44  ω   -127.00 -35.00   0.50    0.05    --  -56.00 -76.00 -62.20  184
 45  ω    -79.00 -53.00   0.50    0.05    --  -72.00 -75.00 -51.76   52
 46  ω   -114.00 -68.00   0.50    0.17    --  -88.00 -75.00  24.80   92
 47  ω    -76.00 -50.00   0.50    0.05    --  -72.00 -77.00  88.45   52
 48  ω   -123.00 -30.00   0.50    0.05    --  -52.00 -77.00 151.86  186
 49  ω   -123.00 -31.00   0.50    0.05    --  -52.00 -76.00  92.99  184
 50  ω    -89.00 -63.00   0.50    0.17    --  -84.00 -75.00  27.10   52
 51  ω   -126.00-100.00   0.50    0.05    --  -76.00 -74.00 135.77   52
 52  ω    -81.00 -55.00   0.50    0.05    --  -76.00 -74.00 135.77   52
 53  ω   -149.00-111.00   0.50    0.17    --  -88.00 -74.00   0.35   76
 54  ω    -95.00 -68.00   0.50    0.17    --  -88.00 -74.00   0.35   54
 55  ω    -94.00 -68.00   0.50    0.17    --  -88.00 -75.00 -48.92   52
 56  ω    -81.00 -55.00   0.50    0.05    --  -76.00 -74.00-138.21   52
 57  ω    -90.00 -63.00   0.50    0.17    --  -84.00 -74.00-117.91   54
 58  ω   -142.00-116.00   0.50    0.17    --  -84.00 -74.00-117.91   52
 59  ω    -70.00 -44.00   0.50    0.05    --  -64.00 -73.00-147.45   52
 60  ω    -88.00 -63.00   0.50    0.17    --  -84.00 -74.00 -66.31   50
 61  ω    -85.00 -60.00   0.50    0.17    --  -80.00 -73.00 -86.67   50
 62  ω   -100.00 -64.00   0.50    0.17    --  -84.00 -73.00 -18.22   72
 63  ω    -90.00 -64.00   0.50    0.17    --  -84.00 -73.00  55.55   52
 64  ω   -159.00-114.00   0.50    0.17    --  -88.00 -73.00  44.20   90
 65  ω   -106.00 -68.00   0.50    0.17    --  -88.00 -73.00  44.20   76
 66  ω    -84.00 -59.00   0.50    0.17    --  -80.00 -74.00 122.19   50
 67  ω    -93.00 -68.00   0.50    0.17    --  -88.00 -72.00  98.50   50
 68  ω   -123.00 -68.00   0.50    0.17    --  -88.00 -73.00 177.91  110
 69  ω    -93.00 -64.00   0.50    0.17    --  -84.00 -72.00 159.04   58
 70  ω   -160.00-126.00   0.50    0.17    --  -88.00 -72.00  98.50   68
 71  ω   -151.00-125.00   0.50    0.17    --  -80.00 -74.00 122.19   52
 72  ω   -131.00 -40.00   0.50    0.05    --  -60.00 -73.00 163.36  182
 73  ω    -93.00 -64.00   0.50    0.17    --  -84.00 -72.00  77.67   58
 74  ω    -75.00 -49.00   0.50    0.05    --  -68.00 -70.00  45.24   52
 75  ω    -76.00 -49.00   0.50    0.05    --  -68.00 -70.00 136.58   54
 76  ω    -79.00 -49.00   0.50    0.05    --  -68.00 -70.00  21.66   60
 77  ω   -165.00 -86.00   0.50    0.17    -- -104.00 -69.00  55.37  158
 78  ω   -156.00 -85.00   0.50    0.17    -- -104.00 -69.00 -63.40  142
 79  ω   -120.00 -78.00   0.50    0.17    --  -96.00 -67.00-128.96   84
 80  ω   -172.00 -85.00   0.50    0.17    -- -104.00 -70.00-112.44  174
 81  ω   -168.00 -85.00   0.50    0.17    -- -104.00 -70.00-150.60  166
 82  ω    -96.00 -70.00   0.50    0.17    --  -88.00 -67.00-146.09   52
 83  ω    -94.00 -66.00   0.50    0.17    --  -84.00 -67.00-173.39   56
 84  ω   -163.00-125.00   0.50    0.17    --  -96.00 -67.00-128.96   76
 85  ω   -175.00 -88.00   0.50    0.17    -- -104.00 -62.00-171.00  174
 86  ω   -156.00 -71.00   0.50    0.17    --  -88.00 -65.00 -52.52  170
 87  ω   -120.00 -32.00   0.50    0.05    --  -48.14 -62.00-171.00  176
 88  ω   -168.00 -81.00   0.50    0.17    --  -96.00 -65.00  10.00  174
 89  ω   -133.00-107.00   0.50    0.17    --  -96.00 -67.00 123.52   52
 90  ω   -106.00 -78.00   0.50    0.17    --  -96.00 -67.00 123.52   56
 91  ω   -102.00 -77.00   0.50    0.17    --  -92.00 -61.00 126.28   50
 92  ω    -93.00 -67.00   0.50    0.17    --  -80.00 -58.00 160.43   52
 93  ω   -158.00 -79.00   0.50    0.17    --  -92.00 -61.00 102.62  158
 94  ω   -142.00 -87.00   0.50    0.17    -- -100.00 -57.00  75.84  110
 95  ω   -152.00-111.00   0.50    0.17    --  -92.00 -61.00 126.28   82
 96  ω   -170.00 -80.00   0.50    0.17    -- -100.00 -81.00 169.97  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1393431000
_diffrn_orient_matrix_UB_12      0.0712360000
_diffrn_orient_matrix_UB_13      -0.0186038000
_diffrn_orient_matrix_UB_21      0.0055825000
_diffrn_orient_matrix_UB_22      -0.0898247000
_diffrn_orient_matrix_UB_23      -0.0798048000
_diffrn_orient_matrix_UB_31      -0.1201036000
_diffrn_orient_matrix_UB_32      0.0324547000
_diffrn_orient_matrix_UB_33      -0.0758489000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_full    0.923
_reflns_Friedel_fraction_max     0.830
_reflns_number_gt                11713
_reflns_number_total             12534
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 5002 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.043(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         12534
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      0.909
_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)+(0.1706P)²+0.0093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1726
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: O1(0.5) C5(0.5) H5A(0.5) H5B(0.5) C28(0.5) H28A(0.5) H28B(0.5)
 C14(0.5) H14A(0.5) H14B(0.5) C19(0.5) H19A(0.5) H19B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C73(H73A,H73B), C62(H62A,H62B), C82(H82A,H82B), C13(H13A,
 H13B), C59(H59A,H59B), C35(H35A,H35B), C6(H6A,H6B), C40(H40A,H40B), C56(H56A,
 H56B), C27(H27A,H27B), C97(H97A,H97B), C49(H49A,H49B), C95(H95A,H95B),
 C96(H96A,H96B), C94(H94A,H94B), C5(H5A,H5B), C28(H28A,H28B), C14(H14A,H14B),
 C19(H19A,H19B)
3.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C3(H3), C9(H9), C8(H8), C22(H22), C45(H45), C25(H25), C30(H30),
 C10(H10), C11(H11), C24(H24), C23(H23), C63(H63), C69(H69), C65(H65), C66(H66),
  C64(H64), C72(H72), C70(H70), C71(H71)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S74 S 0.63688(11) 0.45447(8) 0.20540(7) 0.0468(2) Uani 1 1 d . . . . .
S39 S -0.02694(11) 0.23804(8) 0.44849(7) 0.0469(2) Uani 1 1 d . . . . .
F84 F -0.1300(3) 0.0742(2) 0.1375(2) 0.0639(7) Uani 1 1 d . . . . .
F90 F 0.5594(3) 0.9009(2) 0.96872(19) 0.0565(6) Uani 1 1 d . . . . .
O19 O 1.0326(4) 0.7974(3) 0.9788(3) 0.0582(8) Uani 1 1 d . . . . .
F89 F 0.7674(3) 0.7932(2) 1.0286(2) 0.0623(7) Uani 1 1 d . . . . .
F92 F 0.8779(3) 1.0265(2) 0.7821(2) 0.0576(6) Uani 1 1 d . . . . .
F85 F 0.4143(3) 0.1027(2) 0.0309(2) 0.0644(7) Uani 1 1 d . . . . .
O61 O 0.0282(3) 0.3932(2) 0.2086(2) 0.0478(6) Uani 1 1 d . . . . .
O55 O 0.3599(4) -0.0139(2) 0.1669(3) 0.0612(9) Uani 1 1 d . . . . .
F91 F 1.0937(3) 0.9320(2) 0.8505(2) 0.0546(6) Uani 1 1 d . . . . .
O60 O 0.5024(3) 0.2071(2) 0.3502(2) 0.0485(6) Uani 1 1 d . . . . .
F86 F 0.2083(4) 0.2087(3) -0.0355(2) 0.0711(8) Uani 1 1 d . . . . .
O5 O 0.4689(4) 0.7945(2) 0.6557(2) 0.0493(6) Uani 1 1 d . . . . .
O28 O 0.9612(4) 0.6145(3) 0.7769(2) 0.0519(7) Uani 1 1 d . . . . .
O81 O 0.9670(4) 0.7552(2) 0.5522(2) 0.0497(7) Uani 1 1 d . . . . .
F83 F 0.0823(3) -0.0203(2) 0.2109(3) 0.0682(8) Uani 1 1 d . . . . .
N37 N 0.2436(4) 0.5080(3) 0.6084(2) 0.0465(7) Uani 1 1 d . . . . .
O14 O 0.6056(3) 1.0188(2) 0.8321(3) 0.0536(7) Uani 1 1 d . . . . .
N77 N 0.8358(5) 0.5825(3) 0.4822(2) 0.0480(8) Uani 1 1 d . . . . .
N31 N 0.1503(4) 0.4340(3) 0.5301(2) 0.0470(7) Uani 1 1 d . . . . .
O34 O 0.3668(4) 0.5518(2) 0.7734(2) 0.0478(6) Uani 1 1 d . . . . .
C42 C 0.2981(5) 0.3715(3) 0.2272(3) 0.0428(8) Uani 1 1 d . . . . .
H42 H 0.316919 0.415984 0.186641 0.051 Uiso 1 1 calc R U . . .
N38 N 0.2149(5) 0.3905(3) 0.7075(3) 0.0509(8) Uani 1 1 d . . . . .
C20 C 1.1720(5) 0.7875(4) 0.9472(4) 0.0535(10) Uani 1 1 d . . . . .
H20A H 1.260164 0.850495 0.979519 0.064 Uiso 1 1 calc R U . . .
H20B H 1.146067 0.778830 0.876241 0.064 Uiso 1 1 calc R U . . .
C18 C 0.9367(5) 0.8548(3) 0.9403(3) 0.0477(9) Uani 1 1 d . . . . .
N32 N 0.1237(5) 0.3188(3) 0.6313(3) 0.0509(8) Uani 1 1 d . . . . .
N80 N 0.7939(5) 0.6379(3) 0.3106(3) 0.0540(9) Uani 1 1 d . . . . .
N76 N 0.7556(5) 0.5096(3) 0.3990(3) 0.0473(7) Uani 1 1 d . . . . .
C88 C 0.7963(5) 0.8513(3) 0.9674(3) 0.0483(9) Uani 1 1 d . . . . .
C41 C 0.1542(5) 0.3559(3) 0.2489(3) 0.0415(8) Uani 1 1 d . . . . .
N79 N 0.8729(5) 0.7081(3) 0.3917(3) 0.0548(9) Uani 1 1 d . . . . .
O50 O -0.0616(4) 0.2034(3) 0.0073(3) 0.0637(9) Uani 1 1 d . . . . .
C2 C 0.8458(5) 0.7122(3) 0.6776(3) 0.0443(8) Uani 1 1 d . . . . .
C3 C 0.7243(5) 0.7591(3) 0.6463(3) 0.0453(8) Uani 1 1 d . . . . .
H3 H 0.733945 0.801623 0.602970 0.054 Uiso 1 1 calc R U . . .
C87 C 0.6893(5) 0.9053(3) 0.9351(3) 0.0472(9) Uani 1 1 d . . . . .
O93 O 0.5116(6) 0.6805(4) 0.4147(3) 0.0886(13) Uani 1 1 d . . . . .
C33 C 0.0971(4) 0.3423(3) 0.5443(3) 0.0422(8) Uani 1 1 d . . . . .
C43 C 0.4157(4) 0.3235(3) 0.2636(3) 0.0400(8) Uani 1 1 d . . . . .
C29 C 0.5672(5) 0.6765(3) 0.7354(3) 0.0427(8) Uani 1 1 d . . . . .
C21 C 1.2213(5) 0.6951(4) 0.9730(3) 0.0517(10) Uani 1 1 d . . . . .
C17 C 0.9600(5) 0.9183(3) 0.8793(3) 0.0457(9) Uani 1 1 d . . . . .
C4 C 0.5883(5) 0.7447(3) 0.6777(3) 0.0431(8) Uani 1 1 d . . . . .
C1 C 0.8295(5) 0.6506(3) 0.7413(3) 0.0450(8) Uani 1 1 d . . . . .
C16 C 0.8480(5) 0.9701(3) 0.8437(3) 0.0468(9) Uani 1 1 d . . . . .
C44 C 0.3859(4) 0.2580(3) 0.3227(3) 0.0405(8) Uani 1 1 d . . . . .
C73 C 0.5714(5) 0.3364(3) 0.2374(3) 0.0451(8) Uani 1 1 d . . . . .
H73A H 0.559212 0.277679 0.182289 0.054 Uiso 1 1 calc R U . . .
H73B H 0.656237 0.331977 0.293149 0.054 Uiso 1 1 calc R U . . .
C62 C 0.0362(5) 0.4297(4) 0.1230(3) 0.0526(9) Uani 1 1 d . . . . .
H62A H 0.096152 0.390733 0.087633 0.063 Uiso 1 1 calc R U . . .
H62B H 0.093569 0.503855 0.142784 0.063 Uiso 1 1 calc R U . . .
C82 C 0.9945(5) 0.7287(4) 0.6452(3) 0.0497(9) Uani 1 1 d . . . . .
H82A H 1.079253 0.784980 0.694739 0.060 Uiso 1 1 calc R U . . .
H82B H 1.032792 0.664872 0.639957 0.060 Uiso 1 1 calc R U . . .
C9 C 0.1898(6) 1.0249(5) 0.5354(5) 0.0687(14) Uani 1 1 d . . . . .
H9 H 0.133235 1.037406 0.476826 0.082 Uiso 1 1 calc R U . . .
C13 C 0.4348(5) 0.9672(4) 0.8020(3) 0.0496(9) Uani 1 1 d . . . . .
H13A H 0.386154 0.993868 0.852082 0.060 Uiso 1 1 calc R U . . .
H13B H 0.420477 0.891883 0.794681 0.060 Uiso 1 1 calc R U . . .
C54 C 0.2591(5) 0.0400(3) 0.1270(4) 0.0546(11) Uani 1 1 d . . . . .
C46 C 0.1304(4) 0.2978(3) 0.3161(3) 0.0399(8) Uani 1 1 d . . . . .
C67 C 0.0054(5) 0.0874(4) 0.1116(3) 0.0537(11) Uani 1 1 d . . . . .
C75 C 0.7362(5) 0.5399(3) 0.3184(3) 0.0433(8) Uani 1 1 d . . . . .
C57 C 0.6060(5) 0.0144(3) 0.2922(4) 0.0579(11) Uani 1 1 d . . . . .
C59 C 0.4579(5) 0.1182(4) 0.3855(3) 0.0523(9) Uani 1 1 d . . . . .
H59A H 0.349076 0.077007 0.346155 0.063 Uiso 1 1 calc R U . . .
H59B H 0.457553 0.140305 0.453616 0.063 Uiso 1 1 calc R U . . .
C68 C 0.1158(5) 0.0360(3) 0.1497(4) 0.0546(10) Uani 1 1 d . . . . .
C8 C 0.2960(6) 0.9620(4) 0.5336(4) 0.0593(11) Uani 1 1 d . . . . .
H8 H 0.311863 0.931884 0.473949 0.071 Uiso 1 1 calc R U . . .
C22 C 1.3677(6) 0.7099(5) 1.0436(4) 0.0626(12) Uani 1 1 d . . . . .
H22 H 1.430800 0.778080 1.076189 0.075 Uiso 1 1 calc R U . . .
C15 C 0.7096(5) 0.9647(3) 0.8693(3) 0.0457(8) Uani 1 1 d . . . . .
C78 C 0.8875(5) 0.6773(3) 0.4744(3) 0.0445(8) Uani 1 1 d . . . . .
C26 C 1.1293(6) 0.5944(4) 0.9270(3) 0.0510(9) Uani 1 1 d . . . . .
C35 C 0.4194(5) 0.6578(3) 0.7677(3) 0.0482(9) Uani 1 1 d . . . . .
H35A H 0.440677 0.705102 0.832279 0.058 Uiso 1 1 calc R U . . .
H35B H 0.332194 0.674385 0.721844 0.058 Uiso 1 1 calc R U . . .
C45 C 0.2478(5) 0.2491(3) 0.3515(3) 0.0437(8) Uani 1 1 d . . . . .
H45 H 0.233176 0.208979 0.396143 0.052 Uiso 1 1 calc R U . . .
C6 C 0.5021(5) 0.8808(3) 0.6141(3) 0.0492(9) Uani 1 1 d . . . . .
H6A H 0.497143 0.855273 0.545406 0.059 Uiso 1 1 calc R U . . .
H6B H 0.610900 0.924919 0.649459 0.059 Uiso 1 1 calc R U . . .
C58 C 0.5769(5) 0.0532(4) 0.3791(4) 0.0570(11) Uani 1 1 d . . . . .
C40 C -0.0221(4) 0.2907(3) 0.3446(3) 0.0445(8) Uani 1 1 d . . . . .
H40A H -0.112070 0.247207 0.288362 0.053 Uiso 1 1 calc R U . . .
H40B H -0.040052 0.360824 0.358709 0.053 Uiso 1 1 calc R U . . .
C36 C 0.2736(5) 0.4828(3) 0.6921(3) 0.0424(8) Uani 1 1 d . . . . .
C48 C -0.2334(6) 0.3177(5) 0.0162(3) 0.0598(12) Uani 1 1 d . . . . .
C7 C 0.3798(5) 0.9433(3) 0.6208(3) 0.0496(9) Uani 1 1 d . . . . .
C53 C 0.2825(5) 0.0974(4) 0.0613(3) 0.0534(11) Uani 1 1 d . . . . .
C56 C 0.5307(5) 0.0370(4) 0.1992(4) 0.0564(11) Uani 1 1 d . . . . .
H56A H 0.546412 0.112566 0.208219 0.068 Uiso 1 1 calc R U . . .
H56B H 0.581013 0.011308 0.149581 0.068 Uiso 1 1 calc R U . . .
C47 C -0.1291(6) 0.4156(4) 0.0578(3) 0.0551(11) Uani 1 1 d . . . . .
C25 C 1.1861(7) 0.5109(4) 0.9495(4) 0.0592(11) Uani 1 1 d . . . . .
H25 H 1.125627 0.442173 0.916597 0.071 Uiso 1 1 calc R U . . .
C30 C 0.6891(5) 0.6291(3) 0.7664(3) 0.0452(8) Uani 1 1 d . . . . .
H30 H 0.675729 0.581552 0.804948 0.054 Uiso 1 1 calc R U . . .
C10 C 0.1670(7) 1.0684(5) 0.6207(6) 0.0756(17) Uani 1 1 d . . . . .
H10 H 0.096167 1.112325 0.621370 0.091 Uiso 1 1 calc R U . . .
C12 C 0.3530(5) 0.9868(3) 0.7066(3) 0.0485(9) Uani 1 1 d . . . . .
C11 C 0.2464(6) 1.0491(4) 0.7069(4) 0.0602(11) Uani 1 1 d . . . . .
H11 H 0.227855 1.078538 0.765821 0.072 Uiso 1 1 calc R U . . .
C24 C 1.3308(7) 0.5279(5) 1.0198(4) 0.0655(13) Uani 1 1 d . . . . .
H24 H 1.367460 0.470659 1.035849 0.079 Uiso 1 1 calc R U . . .
C52 C 0.1755(6) 0.1518(4) 0.0251(3) 0.0566(11) Uani 1 1 d . . . . .
C51 C 0.0328(5) 0.1484(4) 0.0492(3) 0.0525(10) Uani 1 1 d . . . . .
C23 C 1.4208(7) 0.6259(6) 1.0662(4) 0.0734(16) Uani 1 1 d . . . . .
H23 H 1.519991 0.636696 1.113956 0.088 Uiso 1 1 calc R U . . .
C63 C -0.1773(7) 0.5017(5) 0.0351(5) 0.0711(15) Uani 1 1 d . . . . .
H63 H -0.105688 0.568108 0.063778 0.085 Uiso 1 1 calc R U . . .
C69 C 0.7156(6) -0.0474(4) 0.2922(6) 0.082(2) Uani 1 1 d . . . . .
H69 H 0.736093 -0.074636 0.233289 0.098 Uiso 1 1 calc R U . . .
C27 C 0.9623(6) 0.5728(4) 0.8599(4) 0.0572(10) Uani 1 1 d . . . . .
H27A H 0.915543 0.497115 0.837572 0.069 Uiso 1 1 calc R U . . .
H27B H 0.895237 0.603581 0.895763 0.069 Uiso 1 1 calc R U . . .
C65 C -0.4266(8) 0.3960(8) -0.0706(4) 0.086(2) Uani 1 1 d . . . . .
H65 H -0.527394 0.388792 -0.115435 0.103 Uiso 1 1 calc R U . . .
C97 C 0.4027(8) 0.6045(5) 0.4323(4) 0.0746(15) Uani 1 1 d . . . . .
H97A H 0.438304 0.601987 0.500881 0.089 Uiso 1 1 calc R U . . .
H97B H 0.394159 0.536067 0.390592 0.089 Uiso 1 1 calc R U . . .
C66 C -0.3832(7) 0.3087(6) -0.0490(4) 0.0758(17) Uani 1 1 d . . . . .
H66 H -0.455043 0.242489 -0.078519 0.091 Uiso 1 1 calc R U . . .
C64 C -0.3240(9) 0.4942(8) -0.0270(6) 0.091(3) Uani 1 1 d . . . . .
H64 H -0.354772 0.554238 -0.040056 0.109 Uiso 1 1 calc R U . . .
C72 C 0.6557(6) 0.0304(5) 0.4634(5) 0.0751(16) Uani 1 1 d . . . . .
H72 H 0.637077 0.057231 0.523078 0.090 Uiso 1 1 calc R U . . .
C70 C 0.7936(7) -0.0689(5) 0.3761(8) 0.093(3) Uani 1 1 d . . . . .
H70 H 0.868930 -0.109501 0.375035 0.111 Uiso 1 1 calc R U . . .
C49 C -0.1940(5) 0.2235(4) 0.0430(4) 0.0561(11) Uani 1 1 d . . . . .
H49A H -0.163631 0.234507 0.114273 0.067 Uiso 1 1 calc R U . . .
H49B H -0.288116 0.163516 0.013785 0.067 Uiso 1 1 calc R U . . .
C71 C 0.7633(7) -0.0326(6) 0.4599(8) 0.103(3) Uani 1 1 d . . . . .
H71 H 0.815015 -0.049651 0.517175 0.123 Uiso 1 1 calc R U . . .
C95 C 0.2504(12) 0.6903(8) 0.3377(8) 0.118(3) Uani 1 1 d . . . . .
H95A H 0.225719 0.757495 0.358135 0.141 Uiso 1 1 calc R U . . .
H95B H 0.173523 0.651482 0.273965 0.141 Uiso 1 1 calc R U . . .
C96 C 0.2456(9) 0.6301(7) 0.4108(6) 0.092(2) Uani 1 1 d . . . . .
H96A H 0.157197 0.566466 0.384568 0.110 Uiso 1 1 calc R U . . .
H96B H 0.231735 0.671742 0.469833 0.110 Uiso 1 1 calc R U . . .
C94 C 0.4272(10) 0.7062(8) 0.3330(6) 0.103(2) Uani 1 1 d . . . . .
H94A H 0.431517 0.660751 0.273004 0.123 Uiso 1 1 calc R U . . .
H94B H 0.472502 0.778974 0.334461 0.123 Uiso 1 1 calc R U . . .
O1 O 0.4596(7) 0.3220(6) 0.5862(5) 0.0606(16) Uani 0.5 1 d . . P . .
C5 C 0.5718(10) 0.3994(7) 0.5675(6) 0.0485(19) Uani 0.5 1 d . . P . .
H5A H 0.576669 0.468855 0.605918 0.058 Uiso 0.5 1 calc R U P . .
H5B H 0.540690 0.398478 0.497943 0.058 Uiso 0.5 1 calc R U P . .
C28 C 0.7283(11) 0.3747(8) 0.5960(9) 0.065(3) Uani 0.5 1 d . . P . .
H28A H 0.814240 0.438651 0.629574 0.078 Uiso 0.5 1 calc R U P . .
H28B H 0.752996 0.339096 0.538253 0.078 Uiso 0.5 1 calc R U P . .
C14 C 0.5395(15) 0.2804(10) 0.6596(8) 0.072(3) Uani 0.5 1 d . . P . .
H14A H 0.495131 0.204678 0.644003 0.086 Uiso 0.5 1 calc R U P . .
H14B H 0.527095 0.312087 0.722880 0.086 Uiso 0.5 1 calc R U P . .
C19 C 0.7136(15) 0.3050(12) 0.6631(19) 0.130(9) Uani 0.5 1 d . . P . .
H19A H 0.782177 0.340525 0.729910 0.155 Uiso 0.5 1 calc R U P . .
H19B H 0.745520 0.240923 0.640946 0.155 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S74 C73 1.795(4) . ?
S74 C75 1.741(4) . ?
S39 C33 1.755(4) . ?
S39 C40 1.817(4) . ?
F84 C67 1.346(5) . ?
F90 C87 1.364(5) . ?
O19 C20 1.452(5) . ?
O19 C18 1.362(6) . ?
F89 C88 1.348(5) . ?
F92 C16 1.340(5) . ?
F85 C53 1.353(5) . ?
O61 C41 1.372(5) . ?
O61 C62 1.454(5) . ?
O55 C54 1.361(6) . ?
O55 C56 1.462(5) . ?
F91 C17 1.355(5) . ?
O60 C44 1.380(5) . ?
O60 C59 1.434(5) . ?
F86 C52 1.339(6) . ?
O5 C4 1.376(5) . ?
O5 C6 1.442(5) . ?
O28 C1 1.384(6) . ?
O28 C27 1.443(6) . ?
O81 C82 1.457(5) . ?
O81 C78 1.333(5) . ?
F83 C68 1.343(6) . ?
N37 N31 1.338(5) . ?
N37 C36 1.320(5) . ?
O14 C13 1.467(5) . ?
O14 C15 1.369(6) . ?
N77 N76 1.348(5) . ?
N77 C78 1.323(5) . ?
N31 C33 1.325(5) . ?
O34 C35 1.455(5) . ?
O34 C36 1.334(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.387(5) . ?
C42 C43 1.392(6) . ?
N38 N32 1.301(5) . ?
N38 C36 1.351(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.496(7) . ?
C18 C88 1.402(6) . ?
C18 C17 1.386(7) . ?
N32 C33 1.354(5) . ?
N80 N79 1.310(6) . ?
N80 C75 1.373(5) . ?
N76 C75 1.314(5) . ?
C88 C87 1.364(7) . ?
C41 C46 1.412(6) . ?
N79 C78 1.348(6) . ?
O50 C51 1.349(7) . ?
O50 C49 1.457(5) . ?
C2 C3 1.389(7) . ?
C2 C1 1.389(6) . ?
C2 C82 1.511(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(6) . ?
C87 C15 1.400(7) . ?
O93 C97 1.389(8) . ?
O93 C94 1.398(10) . ?
C43 C44 1.396(6) . ?
C43 C73 1.519(5) . ?
C29 C4 1.393(6) . ?
C29 C35 1.504(6) . ?
C29 C30 1.395(6) . ?
C21 C22 1.405(7) . ?
C21 C26 1.396(7) . ?
C17 C16 1.389(6) . ?
C1 C30 1.387(6) . ?
C16 C15 1.371(6) . ?
C44 C45 1.392(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C47 1.501(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C8 1.395(8) . ?
C9 C10 1.361(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.513(7) . ?
C54 C68 1.394(6) . ?
C54 C53 1.386(8) . ?
C46 C45 1.393(6) . ?
C46 C40 1.512(5) . ?
C67 C68 1.385(7) . ?
C67 C51 1.387(8) . ?
C57 C58 1.392(8) . ?
C57 C56 1.487(8) . ?
C57 C69 1.407(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C58 1.516(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.414(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(9) . ?
C26 C25 1.395(7) . ?
C26 C27 1.508(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C45 H45 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.518(6) . ?
C58 C72 1.390(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C48 C47 1.395(8) . ?
C48 C66 1.408(7) . ?
C48 C49 1.492(8) . ?
C7 C12 1.385(7) . ?
C53 C52 1.385(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C47 C63 1.396(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.387(8) . ?
C30 H30 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.392(9) . ?
C12 C11 1.392(6) . ?
C11 H11 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.363(10) . ?
C52 C51 1.400(6) . ?
C23 H23 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.372(10) . ?
C69 H69 0.9500 . ?
C69 C70 1.375(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C65 H65 0.9500 . ?
C65 C66 1.388(11) . ?
C65 C64 1.395(12) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C96 1.483(11) . ?
C66 H66 0.9500 . ?
C64 H64 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.409(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.349(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C71 H71 0.9500 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.479(15) . ?
C95 C94 1.571(14) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
O1 C5 1.427(12) . ?
O1 C14 1.416(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C28 1.478(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C19 1.51(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C19 1.511(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?

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
C75 S74 C73 102.06(19) . . ?
C33 S39 C40 101.35(19) . . ?
C18 O19 C20 119.8(4) . . ?
C41 O61 C62 115.6(3) . . ?
C54 O55 C56 116.9(4) . . ?
C44 O60 C59 116.9(3) . . ?
C4 O5 C6 116.9(3) . . ?
C1 O28 C27 116.2(3) . . ?
C78 O81 C82 115.9(3) . . ?
C36 N37 N31 117.1(3) . . ?
C15 O14 C13 117.0(3) . . ?
C78 N77 N76 116.8(3) . . ?
C33 N31 N37 116.6(3) . . ?
C36 O34 C35 117.3(3) . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.4(4) . . ?
C43 C42 H42 119.3 . . ?
N32 N38 C36 116.2(3) . . ?
O19 C20 H20A 110.0 . . ?
O19 C20 H20B 110.0 . . ?
O19 C20 C21 108.3(4) . . ?
H20A C20 H20B 108.4 . . ?
C21 C20 H20A 110.0 . . ?
C21 C20 H20B 110.0 . . ?
O19 C18 C88 115.8(4) . . ?
O19 C18 C17 129.0(4) . . ?
C17 C18 C88 115.2(4) . . ?
N38 N32 C33 118.0(3) . . ?
N79 N80 C75 116.7(4) . . ?
C75 N76 N77 116.8(3) . . ?
F89 C88 C18 118.6(4) . . ?
F89 C88 C87 119.0(4) . . ?
C87 C88 C18 122.4(4) . . ?
O61 C41 C42 124.3(4) . . ?
O61 C41 C46 115.9(3) . . ?
C42 C41 C46 119.8(4) . . ?
N80 N79 C78 116.8(4) . . ?
C51 O50 C49 119.7(4) . . ?
C3 C2 C82 121.3(4) . . ?
C1 C2 C3 118.6(4) . . ?
C1 C2 C82 120.2(4) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
F90 C87 C88 118.4(4) . . ?
F90 C87 C15 119.7(4) . . ?
C88 C87 C15 121.9(4) . . ?
C97 O93 C94 105.7(6) . . ?
N31 C33 S39 121.6(3) . . ?
N31 C33 N32 125.6(4) . . ?
N32 C33 S39 112.8(3) . . ?
C42 C43 C44 118.6(3) . . ?
C42 C43 C73 122.1(4) . . ?
C44 C43 C73 119.2(3) . . ?
C4 C29 C35 120.8(4) . . ?
C4 C29 C30 118.7(4) . . ?
C30 C29 C35 120.4(4) . . ?
C22 C21 C20 119.0(5) . . ?
C26 C21 C20 122.2(4) . . ?
C26 C21 C22 118.8(5) . . ?
F91 C17 C18 121.3(4) . . ?
F91 C17 C16 116.4(4) . . ?
C18 C17 C16 122.2(4) . . ?
O5 C4 C3 124.3(4) . . ?
O5 C4 C29 115.7(3) . . ?
C29 C4 C3 120.0(4) . . ?
O28 C1 C2 115.6(4) . . ?
O28 C1 C30 123.8(4) . . ?
C30 C1 C2 120.7(4) . . ?
F92 C16 C17 118.0(4) . . ?
F92 C16 C15 119.9(4) . . ?
C15 C16 C17 122.1(4) . . ?
O60 C44 C43 115.4(3) . . ?
O60 C44 C45 124.4(4) . . ?
C45 C44 C43 120.2(3) . . ?
S74 C73 H73A 108.4 . . ?
S74 C73 H73B 108.4 . . ?
C43 C73 S74 115.7(3) . . ?
C43 C73 H73A 108.4 . . ?
C43 C73 H73B 108.4 . . ?
H73A C73 H73B 107.4 . . ?
O61 C62 H62A 109.6 . . ?
O61 C62 H62B 109.6 . . ?
O61 C62 C47 110.2(3) . . ?
H62A C62 H62B 108.1 . . ?
C47 C62 H62A 109.6 . . ?
C47 C62 H62B 109.6 . . ?
O81 C82 C2 112.5(4) . . ?
O81 C82 H82A 109.1 . . ?
O81 C82 H82B 109.1 . . ?
C2 C82 H82A 109.1 . . ?
C2 C82 H82B 109.1 . . ?
H82A C82 H82B 107.8 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C10 C9 C8 120.3(5) . . ?
O14 C13 H13A 109.7 . . ?
O14 C13 H13B 109.7 . . ?
O14 C13 C12 109.7(4) . . ?
H13A C13 H13B 108.2 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
O55 C54 C68 119.0(5) . . ?
O55 C54 C53 125.7(4) . . ?
C53 C54 C68 115.2(5) . . ?
C41 C46 C40 118.2(3) . . ?
C45 C46 C41 118.2(3) . . ?
C45 C46 C40 123.6(4) . . ?
F84 C67 C68 116.6(5) . . ?
F84 C67 C51 121.9(4) . . ?
C68 C67 C51 121.6(4) . . ?
N80 C75 S74 111.8(3) . . ?
N76 C75 S74 122.0(3) . . ?
N76 C75 N80 126.1(4) . . ?
C58 C57 C56 123.5(4) . . ?
C58 C57 C69 118.7(6) . . ?
C69 C57 C56 117.8(6) . . ?
O60 C59 H59A 109.9 . . ?
O60 C59 H59B 109.9 . . ?
O60 C59 C58 108.8(3) . . ?
H59A C59 H59B 108.3 . . ?
C58 C59 H59A 109.9 . . ?
C58 C59 H59B 109.9 . . ?
F83 C68 C54 118.8(5) . . ?
F83 C68 C67 118.3(4) . . ?
C67 C68 C54 122.9(5) . . ?
C9 C8 H8 120.1 . . ?
C9 C8 C7 119.7(5) . . ?
C7 C8 H8 120.1 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(6) . . ?
C23 C22 H22 119.7 . . ?
O14 C15 C87 125.2(4) . . ?
O14 C15 C16 118.8(4) . . ?
C16 C15 C87 116.0(4) . . ?
O81 C78 N79 111.8(3) . . ?
N77 C78 O81 121.5(4) . . ?
N77 C78 N79 126.7(4) . . ?
C21 C26 C27 121.7(4) . . ?
C25 C26 C21 119.7(5) . . ?
C25 C26 C27 118.3(5) . . ?
O34 C35 C29 113.1(3) . . ?
O34 C35 H35A 109.0 . . ?
O34 C35 H35B 109.0 . . ?
C29 C35 H35A 109.0 . . ?
C29 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C44 C45 C46 121.3(4) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
O5 C6 H6A 109.8 . . ?
O5 C6 H6B 109.8 . . ?
O5 C6 C7 109.2(3) . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
C57 C58 C59 122.3(4) . . ?
C72 C58 C57 119.8(5) . . ?
C72 C58 C59 117.8(5) . . ?
S39 C40 H40A 108.4 . . ?
S39 C40 H40B 108.4 . . ?
C46 C40 S39 115.7(3) . . ?
C46 C40 H40A 108.4 . . ?
C46 C40 H40B 108.4 . . ?
H40A C40 H40B 107.4 . . ?
N37 C36 O34 120.9(4) . . ?
N37 C36 N38 126.5(4) . . ?
O34 C36 N38 112.6(3) . . ?
C47 C48 C66 118.8(5) . . ?
C47 C48 C49 121.8(4) . . ?
C66 C48 C49 119.4(6) . . ?
C8 C7 C6 116.6(4) . . ?
C12 C7 C8 119.1(4) . . ?
C12 C7 C6 124.2(4) . . ?
F85 C53 C54 120.2(4) . . ?
F85 C53 C52 117.4(5) . . ?
C52 C53 C54 122.4(4) . . ?
O55 C56 C57 109.1(4) . . ?
O55 C56 H56A 109.9 . . ?
O55 C56 H56B 109.9 . . ?
C57 C56 H56A 109.9 . . ?
C57 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
C48 C47 C62 121.4(4) . . ?
C48 C47 C63 119.1(5) . . ?
C63 C47 C62 119.4(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.1(5) . . ?
C24 C25 H25 119.9 . . ?
C29 C30 H30 119.7 . . ?
C1 C30 C29 120.6(4) . . ?
C1 C30 H30 119.7 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
C7 C12 C13 121.8(4) . . ?
C7 C12 C11 120.3(5) . . ?
C11 C12 C13 117.9(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.7(5) . . ?
C23 C24 H24 119.6 . . ?
F86 C52 C53 119.3(4) . . ?
F86 C52 C51 118.8(5) . . ?
C53 C52 C51 121.9(5) . . ?
O50 C51 C67 128.4(4) . . ?
O50 C51 C52 115.6(5) . . ?
C67 C51 C52 115.9(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C47 C63 H63 118.7 . . ?
C64 C63 C47 122.6(7) . . ?
C64 C63 H63 118.7 . . ?
C57 C69 H69 119.5 . . ?
C70 C69 C57 121.0(8) . . ?
C70 C69 H69 119.5 . . ?
O28 C27 C26 111.7(4) . . ?
O28 C27 H27A 109.3 . . ?
O28 C27 H27B 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C66 C65 H65 119.6 . . ?
C66 C65 C64 120.7(6) . . ?
C64 C65 H65 119.6 . . ?
O93 C97 H97A 110.1 . . ?
O93 C97 H97B 110.1 . . ?
O93 C97 C96 108.1(6) . . ?
H97A C97 H97B 108.4 . . ?
C96 C97 H97A 110.1 . . ?
C96 C97 H97B 110.1 . . ?
C48 C66 H66 119.8 . . ?
C65 C66 C48 120.5(7) . . ?
C65 C66 H66 119.8 . . ?
C63 C64 C65 118.2(6) . . ?
C63 C64 H64 120.9 . . ?
C65 C64 H64 120.9 . . ?
C58 C72 H72 120.2 . . ?
C58 C72 C71 119.6(7) . . ?
C71 C72 H72 120.2 . . ?
C69 C70 H70 119.9 . . ?
C71 C70 C69 120.2(6) . . ?
C71 C70 H70 119.9 . . ?
O50 C49 C48 108.4(4) . . ?
O50 C49 H49A 110.0 . . ?
O50 C49 H49B 110.0 . . ?
C48 C49 H49A 110.0 . . ?
C48 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
C72 C71 H71 119.7 . . ?
C70 C71 C72 120.7(6) . . ?
C70 C71 H71 119.7 . . ?
H95A C95 H95B 109.0 . . ?
C96 C95 H95A 111.0 . . ?
C96 C95 H95B 111.0 . . ?
C96 C95 C94 103.6(7) . . ?
C94 C95 H95A 111.0 . . ?
C94 C95 H95B 111.0 . . ?
C97 C96 H96A 110.9 . . ?
C97 C96 H96B 110.9 . . ?
C95 C96 C97 104.2(7) . . ?
C95 C96 H96A 110.9 . . ?
C95 C96 H96B 110.9 . . ?
H96A C96 H96B 108.9 . . ?
O93 C94 C95 105.7(7) . . ?
O93 C94 H94A 110.6 . . ?
O93 C94 H94B 110.6 . . ?
C95 C94 H94A 110.6 . . ?
C95 C94 H94B 110.6 . . ?
H94A C94 H94B 108.7 . . ?
C14 O1 C5 109.8(7) . . ?
O1 C5 H5A 110.4 . . ?
O1 C5 H5B 110.4 . . ?
O1 C5 C28 106.5(9) . . ?
H5A C5 H5B 108.6 . . ?
C28 C5 H5A 110.4 . . ?
C28 C5 H5B 110.4 . . ?
C5 C28 H28A 110.6 . . ?
C5 C28 H28B 110.6 . . ?
C5 C28 C19 105.9(9) . . ?
H28A C28 H28B 108.7 . . ?
C19 C28 H28A 110.6 . . ?
C19 C28 H28B 110.6 . . ?
O1 C14 H14A 110.4 . . ?
O1 C14 H14B 110.4 . . ?
O1 C14 C19 106.5(12) . . ?
H14A C14 H14B 108.6 . . ?
C19 C14 H14A 110.4 . . ?
C19 C14 H14B 110.4 . . ?
C28 C19 C14 105.6(12) . . ?
C28 C19 H19A 110.6 . . ?
C28 C19 H19B 110.6 . . ?
C14 C19 H19A 110.6 . . ?
C14 C19 H19B 110.6 . . ?
H19A C19 H19B 108.8 . . ?

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
F84 C67 C68 F83 -1.6(6) . . . . ?
F84 C67 C68 C54 178.0(4) . . . . ?
F84 C67 C51 O50 1.3(7) . . . . ?
F84 C67 C51 C52 -177.3(3) . . . . ?
F90 C87 C15 O14 -1.8(6) . . . . ?
F90 C87 C15 C16 176.1(3) . . . . ?
O19 C20 C21 C22 -113.1(5) . . . . ?
O19 C20 C21 C26 69.0(5) . . . . ?
O19 C18 C88 F89 0.4(6) . . . . ?
O19 C18 C88 C87 179.6(4) . . . . ?
O19 C18 C17 F91 -1.2(7) . . . . ?
O19 C18 C17 C16 178.2(4) . . . . ?
F89 C88 C87 F90 2.1(6) . . . . ?
F89 C88 C87 C15 -178.1(4) . . . . ?
F92 C16 C15 O14 -1.0(5) . . . . ?
F92 C16 C15 C87 -179.1(3) . . . . ?
F85 C53 C52 F86 -1.8(6) . . . . ?
F85 C53 C52 C51 177.7(4) . . . . ?
O61 C41 C46 C45 173.4(3) . . . . ?
O61 C41 C46 C40 -5.7(5) . . . . ?
O61 C62 C47 C48 -62.0(5) . . . . ?
O61 C62 C47 C63 120.7(5) . . . . ?
O55 C54 C68 F83 0.4(6) . . . . ?
O55 C54 C68 C67 -179.2(4) . . . . ?
O55 C54 C53 F85 0.5(6) . . . . ?
O55 C54 C53 C52 -178.8(4) . . . . ?
F91 C17 C16 F92 2.0(5) . . . . ?
F91 C17 C16 C15 -178.3(3) . . . . ?
O60 C44 C45 C46 -175.9(3) . . . . ?
O60 C59 C58 C57 -57.5(5) . . . . ?
O60 C59 C58 C72 124.1(4) . . . . ?
F86 C52 C51 O50 0.7(6) . . . . ?
F86 C52 C51 C67 179.5(4) . . . . ?
O5 C6 C7 C8 -126.4(4) . . . . ?
O5 C6 C7 C12 57.3(5) . . . . ?
O28 C1 C30 C29 173.4(3) . . . . ?
N37 N31 C33 S39 179.8(3) . . . . ?
N37 N31 C33 N32 2.9(6) . . . . ?
O14 C13 C12 C7 69.7(5) . . . . ?
O14 C13 C12 C11 -111.4(4) . . . . ?
N77 N76 C75 S74 179.4(3) . . . . ?
N77 N76 C75 N80 2.1(6) . . . . ?
N31 N37 C36 O34 179.3(4) . . . . ?
N31 N37 C36 N38 -2.6(6) . . . . ?
C42 C41 C46 C45 -6.3(5) . . . . ?
C42 C41 C46 C40 174.5(3) . . . . ?
C42 C43 C44 O60 175.3(3) . . . . ?
C42 C43 C44 C45 -5.8(5) . . . . ?
C42 C43 C73 S74 26.9(5) . . . . ?
N38 N32 C33 S39 179.7(3) . . . . ?
N38 N32 C33 N31 -3.3(6) . . . . ?
C20 O19 C18 C88 173.6(4) . . . . ?
C20 O19 C18 C17 -7.8(7) . . . . ?
C20 C21 C22 C23 -177.0(4) . . . . ?
C20 C21 C26 C25 175.8(4) . . . . ?
C20 C21 C26 C27 -9.9(6) . . . . ?
C18 O19 C20 C21 -160.9(4) . . . . ?
C18 C88 C87 F90 -177.1(3) . . . . ?
C18 C88 C87 C15 2.7(6) . . . . ?
C18 C17 C16 F92 -177.4(4) . . . . ?
C18 C17 C16 C15 2.3(6) . . . . ?
N32 N38 C36 N37 2.3(6) . . . . ?
N32 N38 C36 O34 -179.5(4) . . . . ?
N80 N79 C78 O81 -178.8(4) . . . . ?
N80 N79 C78 N77 2.9(7) . . . . ?
N76 N77 C78 O81 179.5(4) . . . . ?
N76 N77 C78 N79 -2.3(6) . . . . ?
C88 C18 C17 F91 177.4(3) . . . . ?
C88 C18 C17 C16 -3.2(6) . . . . ?
C88 C87 C15 O14 178.4(4) . . . . ?
C88 C87 C15 C16 -3.7(6) . . . . ?
C41 O61 C62 C47 150.3(4) . . . . ?
C41 C42 C43 C44 0.3(5) . . . . ?
C41 C42 C43 C73 177.5(3) . . . . ?
C41 C46 C45 C44 0.8(5) . . . . ?
C41 C46 C40 S39 -167.9(3) . . . . ?
N79 N80 C75 S74 -179.1(3) . . . . ?
N79 N80 C75 N76 -1.5(7) . . . . ?
C2 C3 C4 O5 174.9(3) . . . . ?
C2 C3 C4 C29 -4.8(6) . . . . ?
C2 C1 C30 C29 -6.0(6) . . . . ?
C3 C2 C1 O28 -173.9(3) . . . . ?
C3 C2 C1 C30 5.6(5) . . . . ?
C3 C2 C82 O81 -25.6(5) . . . . ?
O93 C97 C96 C95 27.1(8) . . . . ?
C33 S39 C40 C46 74.7(3) . . . . ?
C43 C42 C41 O61 -173.9(3) . . . . ?
C43 C42 C41 C46 5.8(5) . . . . ?
C43 C44 C45 C46 5.4(6) . . . . ?
C21 C22 C23 C24 -0.1(8) . . . . ?
C21 C26 C25 C24 2.3(7) . . . . ?
C21 C26 C27 O28 61.9(6) . . . . ?
C17 C18 C88 F89 -178.4(3) . . . . ?
C17 C18 C88 C87 0.8(6) . . . . ?
C17 C16 C15 O14 179.3(3) . . . . ?
C17 C16 C15 C87 1.2(6) . . . . ?
C4 O5 C6 C7 -164.4(3) . . . . ?
C4 C29 C35 O34 145.1(4) . . . . ?
C4 C29 C30 C1 1.0(5) . . . . ?
C1 O28 C27 C26 -146.0(4) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C1 C2 C82 O81 155.4(3) . . . . ?
C44 O60 C59 C58 160.9(4) . . . . ?
C44 C43 C73 S74 -155.8(3) . . . . ?
C73 S74 C75 N80 -178.5(3) . . . . ?
C73 S74 C75 N76 3.8(4) . . . . ?
C73 C43 C44 O60 -2.0(5) . . . . ?
C73 C43 C44 C45 176.8(3) . . . . ?
C62 O61 C41 C42 14.6(5) . . . . ?
C62 O61 C41 C46 -165.1(3) . . . . ?
C62 C47 C63 C64 177.3(4) . . . . ?
C82 O81 C78 N77 0.8(5) . . . . ?
C82 O81 C78 N79 -177.7(3) . . . . ?
C82 C2 C3 C4 -179.1(3) . . . . ?
C82 C2 C1 O28 5.0(5) . . . . ?
C82 C2 C1 C30 -175.5(3) . . . . ?
C9 C8 C7 C6 -175.6(4) . . . . ?
C9 C8 C7 C12 0.9(7) . . . . ?
C9 C10 C11 C12 1.5(8) . . . . ?
C13 O14 C15 C87 -42.6(5) . . . . ?
C13 O14 C15 C16 139.5(4) . . . . ?
C13 C12 C11 C10 -179.3(4) . . . . ?
C54 O55 C56 C57 140.2(4) . . . . ?
C54 C53 C52 F86 177.6(4) . . . . ?
C54 C53 C52 C51 -3.0(6) . . . . ?
C75 S74 C73 C43 84.1(3) . . . . ?
C75 N80 N79 C78 -0.9(6) . . . . ?
C57 C58 C72 C71 -0.6(7) . . . . ?
C57 C69 C70 C71 1.4(9) . . . . ?
C59 O60 C44 C43 -162.0(3) . . . . ?
C59 O60 C44 C45 19.2(5) . . . . ?
C59 C58 C72 C71 177.9(4) . . . . ?
C68 C54 C53 F85 -177.1(3) . . . . ?
C68 C54 C53 C52 3.6(6) . . . . ?
C68 C67 C51 O50 -179.4(4) . . . . ?
C68 C67 C51 C52 2.1(6) . . . . ?
C8 C9 C10 C11 -1.3(8) . . . . ?
C8 C7 C12 C13 178.1(4) . . . . ?
C8 C7 C12 C11 -0.8(6) . . . . ?
C22 C21 C26 C25 -2.0(6) . . . . ?
C22 C21 C26 C27 172.2(4) . . . . ?
C15 O14 C13 C12 -137.8(4) . . . . ?
C78 O81 C82 C2 -75.3(4) . . . . ?
C78 N77 N76 C75 -0.2(5) . . . . ?
C26 C21 C22 C23 0.9(7) . . . . ?
C26 C25 C24 C23 -1.5(7) . . . . ?
C35 O34 C36 N37 6.4(5) . . . . ?
C35 O34 C36 N38 -172.0(3) . . . . ?
C35 C29 C4 O5 1.9(5) . . . . ?
C35 C29 C4 C3 -178.4(3) . . . . ?
C35 C29 C30 C1 -176.3(3) . . . . ?
C45 C46 C40 S39 13.0(5) . . . . ?
C6 O5 C4 C3 -12.5(5) . . . . ?
C6 O5 C4 C29 167.2(3) . . . . ?
C6 C7 C12 C13 -5.7(6) . . . . ?
C6 C7 C12 C11 175.4(4) . . . . ?
C58 C57 C56 O55 -68.7(5) . . . . ?
C58 C57 C69 C70 -0.3(7) . . . . ?
C58 C72 C71 C70 1.7(9) . . . . ?
C40 S39 C33 N31 7.9(4) . . . . ?
C40 S39 C33 N32 -174.9(3) . . . . ?
C40 C46 C45 C44 179.9(3) . . . . ?
C36 N37 N31 C33 0.0(5) . . . . ?
C36 O34 C35 C29 -85.2(4) . . . . ?
C36 N38 N32 C33 0.6(6) . . . . ?
C48 C47 C63 C64 0.0(7) . . . . ?
C7 C12 C11 C10 -0.4(7) . . . . ?
C53 C54 C68 F83 178.2(4) . . . . ?
C53 C54 C68 C67 -1.4(6) . . . . ?
C53 C52 C51 O50 -178.7(4) . . . . ?
C53 C52 C51 C67 0.0(6) . . . . ?
C56 O55 C54 C68 -139.6(4) . . . . ?
C56 O55 C54 C53 42.8(6) . . . . ?
C56 C57 C58 C59 3.3(6) . . . . ?
C56 C57 C58 C72 -178.3(4) . . . . ?
C56 C57 C69 C70 178.0(5) . . . . ?
C47 C48 C66 C65 -0.7(7) . . . . ?
C47 C48 C49 O50 -68.2(5) . . . . ?
C47 C63 C64 C65 -1.5(8) . . . . ?
C25 C26 C27 O28 -123.8(4) . . . . ?
C25 C24 C23 C22 0.4(8) . . . . ?
C30 C29 C4 O5 -175.4(3) . . . . ?
C30 C29 C4 C3 4.3(5) . . . . ?
C30 C29 C35 O34 -37.7(5) . . . . ?
C10 C9 C8 C7 0.2(8) . . . . ?
C51 O50 C49 C48 156.5(4) . . . . ?
C51 C67 C68 F83 179.0(4) . . . . ?
C51 C67 C68 C54 -1.4(6) . . . . ?
C69 C57 C58 C59 -178.5(4) . . . . ?
C69 C57 C58 C72 -0.1(6) . . . . ?
C69 C57 C56 O55 113.1(4) . . . . ?
C69 C70 C71 C72 -2.0(9) . . . . ?
C27 O28 C1 C2 165.2(4) . . . . ?
C27 O28 C1 C30 -14.2(5) . . . . ?
C27 C26 C25 C24 -172.1(4) . . . . ?
C97 O93 C94 C95 31.4(8) . . . . ?
C66 C48 C47 C62 -176.1(4) . . . . ?
C66 C48 C47 C63 1.2(6) . . . . ?
C66 C48 C49 O50 115.2(5) . . . . ?
C66 C65 C64 C63 2.0(8) . . . . ?
C64 C65 C66 C48 -0.9(8) . . . . ?
C49 O50 C51 C67 14.7(7) . . . . ?
C49 O50 C51 C52 -166.7(4) . . . . ?
C49 C48 C47 C62 7.3(6) . . . . ?
C49 C48 C47 C63 -175.5(4) . . . . ?
C49 C48 C66 C65 176.0(4) . . . . ?
C96 C95 C94 O93 -14.3(9) . . . . ?
C94 O93 C97 C96 -37.4(7) . . . . ?
C94 C95 C96 C97 -7.1(8) . . . . ?
O1 C5 C28 C19 -19.6(11) . . . . ?
O1 C14 C19 C28 7.1(14) . . . . ?
C5 O1 C14 C19 -20.1(12) . . . . ?
C5 C28 C19 C14 7.6(14) . . . . ?
C14 O1 C5 C28 25.3(9) . . . . ?

_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 2.399
_oxdiff_exptl_absorpt_empirical_full_min 0.514
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gsy1357-2
_database_code_depnum_ccdc_archive 'CCDC 2261284'
loop_
_audit_author_name
_audit_author_address
'Mei-Xiang Wang'
;Tsinghua University
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_audit_creation_date             2022-09-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 F4 N8 O6 S2, 2(C3 H6 O)'
_chemical_formula_sum            'C48 H42 F4 N8 O8 S2'
_chemical_formula_weight         999.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S F'
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5906(2)
_cell_length_b                   15.6459(3)
_cell_length_c                   16.7187(2)
_cell_angle_alpha                76.4380(10)
_cell_angle_beta                 89.655(2)
_cell_angle_gamma                73.552(2)
_cell_volume                     2334.04(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17059
_cell_measurement_temperature    137(50)
_cell_measurement_theta_max      66.4330
_cell_measurement_theta_min      3.4770
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.425
_exptl_absorpt_coefficient_mu    1.722
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.78a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37781
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        66.686
_diffrn_reflns_theta_max         66.686
_diffrn_reflns_theta_min         3.554
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      137(50)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00 132.00   0.50    2.00    --   43.50  28.00-150.00  354
  2  ω    -45.00 132.00   0.50    2.00    --   43.50  55.00  90.00  354
  3  ω    -45.00 132.00   0.50    2.00    --   43.50   9.00-180.00  354
  4  ω      4.00  33.00   0.50    4.00    --   90.00  54.00-171.53   58
  5  ω    138.00 178.00   0.50    4.00    --   90.00  54.00-171.53   80
  6  ω      5.00 178.00   0.50    4.00    --   90.00  55.00 -32.59  346
  7  ω    105.00 151.00   0.50    4.00    --   90.00  53.00 -54.15   92
  8  ω     98.00 179.00   0.50    4.00    --   90.00  55.00 115.99  162
  9  ω    121.00 172.00   0.50    4.00    --   90.00  37.00  90.00  102
 10  ω    121.00 147.00   0.50    4.00    --   90.00  51.00-165.73   52
 11  ω    148.00 176.00   0.50    4.00    --   90.00  54.00 158.29   56
 12  ω     13.00  39.00   0.50    4.00    --   90.00  54.00-110.43   52
 13  ω     98.00 131.00   0.50    4.00    --   90.00  54.00  36.83   66
 14  ω     71.00 178.00   0.50    4.00    --   90.00  37.00 150.00  214
 15  ω      9.00  64.00   0.50    4.00    --   90.00  37.00 150.00  110
 16  ω     17.00  61.00   0.50    4.00    --   90.00  55.00 115.99   88
 17  ω     46.00  71.00   0.50    4.00    --   90.00  52.00   9.51   50
 18  ω     89.00 177.00   0.50    4.00    --   90.00  52.00   9.51  176
 19  ω     22.00  49.00   0.50    4.00    --   90.00  37.00  90.00   54
 20  ω     70.00  96.00   0.50    4.00    --   90.00  37.00  90.00   52
 21  ω    129.00 155.00   0.50    4.00    --   90.00  28.00   0.00   52
 22  ω     37.00  83.00   0.50    4.00    --   90.00  51.00-165.73   92
 23  ω    116.00 142.00   0.50    4.00    --   90.00  54.00-110.43   52
 24  ω     14.00  50.00   0.50    4.00    --   90.00  54.00 158.29   72
 25  ω    137.00 163.00   0.50    4.00    --   90.00  53.00 -86.66   52
 26  ω     63.00  89.00   0.50    4.00    --   90.00  54.00-110.43   52
 27  ω     28.00  76.00   0.50    4.00    --   90.00  53.00 -86.66   96
 28  ω     35.00  70.00   0.50    4.00    --   90.00  54.00  36.83   70
 29  ω     35.00  70.00   0.50    4.00    --   90.00  50.00-159.05   70
 30  ω     85.00 110.00   0.50    4.00    --   90.00  50.00-159.05   50
 31  ω      8.00  46.00   0.50    4.00    --   90.00  55.00-119.24   76
 32  ω     78.00 179.00   0.50    4.00    --   90.00  55.00-119.24  202
 33  ω      9.00  52.00   0.50    4.00    --   90.00  37.00  60.00   86
 34  ω     87.00 154.00   0.50    4.00    --   90.00  37.00  60.00  134
 35  ω      1.00 102.00   0.50    4.00    --   90.00   9.00 -90.00  202
 36  ω      2.00  28.00   0.50    4.00    --   90.00   9.00   0.00   52
 37  ω    119.00 179.00   0.50    4.00    --   90.00   9.00   0.00  120
 38  ω     12.00  48.00   0.50    4.00    --   90.00  46.00 150.00   72
 39  ω     75.00 101.00   0.50    4.00    --   90.00  46.00 150.00   52
 40  ω    134.00 164.00   0.50    4.00    --   90.00  46.00 150.00   60
 41  ω      2.00 100.00   0.50    4.00    --   90.00  41.00-137.74  196
 42  ω      7.00  33.00   0.50    4.00    --   90.00  28.00   0.00   52
 43  ω     77.00 103.00   0.50    4.00    --   90.00  28.00   0.00   52
 44  ω    153.00 179.00   0.50    4.00    --   90.00  55.00  51.21   52
 45  ω    119.00 145.00   0.50    4.00    --   90.00  37.00 120.00   52
 46  ω     95.00 135.00   0.50    4.00    --   90.00  55.00  51.21   80
 47  ω    139.00 179.00   0.50    4.00    --   90.00  54.00  36.83   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0065175000
_diffrn_orient_matrix_UB_12      0.1015839000
_diffrn_orient_matrix_UB_13      -0.0105782000
_diffrn_orient_matrix_UB_21      0.0056475000
_diffrn_orient_matrix_UB_22      0.0119531000
_diffrn_orient_matrix_UB_23      -0.0939758000
_diffrn_orient_matrix_UB_31      -0.1676168000
_diffrn_orient_matrix_UB_32      0.0271643000
_diffrn_orient_matrix_UB_33      -0.0089136000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6671
_reflns_number_total             8027
_reflns_odcompleteness_completeness 96.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_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)'
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         8027
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1265P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1658
_refine_special_details          ?
_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:
 C00T(H00A,H00B), C00X(H00C,H00D), C00Z(H00E,H00F), C01E(H01B,H01C), C01G(H01D,
 H01E), C01H(H01F,H01G), C01K(H01H,H01J), C01P(H01K,H01P)
2.b Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00V(H00V), C00Y(H00Y), C011(H011), C015(H015), C01A(H01A),
 C01I(H01I), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01Q(H01Q),
 C01S(H01S), C01V(H01V)
2.c Idealised Me refined as rotating group:
 C01U(H01Z,H,HA), C01W(H01,HB,HC), C01X(H01R,H01T,H01U), C01Y(H01W,H01X,H01Y)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.03999(6) 0.30123(4) 0.79266(3) 0.02899(17) Uani 1 1 d . . . . .
S002 S 0.71912(7) 0.45126(4) 0.58683(4) 0.03490(18) Uani 1 1 d . . . . .
F003 F -0.06451(14) 0.85418(9) 0.98215(8) 0.0325(3) Uani 1 1 d . . . . .
F004 F -0.21884(14) 0.93899(10) 0.83906(9) 0.0359(3) Uani 1 1 d . . . . .
F005 F 0.10711(16) 1.11610(9) 0.76581(9) 0.0372(3) Uani 1 1 d . . . . .
F006 F 0.26671(15) 1.02738(9) 0.90811(9) 0.0356(3) Uani 1 1 d . . . . .
O007 O 0.39295(16) 0.58515(10) 0.96217(9) 0.0233(3) Uani 1 1 d . . . . .
O008 O -0.13083(16) 0.63776(10) 0.88302(9) 0.0243(3) Uani 1 1 d . . . . .
O009 O -0.00045(17) 0.83742(11) 0.71849(9) 0.0267(4) Uani 1 1 d . . . . .
O00A O 0.55565(17) 0.72643(11) 0.76098(9) 0.0281(4) Uani 1 1 d . . . . .
O00B O 0.18250(17) 0.89839(11) 1.02349(10) 0.0287(4) Uani 1 1 d . . . . .
O00C O -0.14320(19) 1.07135(13) 0.72583(10) 0.0373(4) Uani 1 1 d . . . . .
N00D N -0.0598(2) 0.40884(13) 0.89009(11) 0.0261(4) Uani 1 1 d . . . . .
N00E N -0.0993(2) 0.48627(13) 0.91216(11) 0.0261(4) Uani 1 1 d . . . . .
N00F N -0.0393(2) 0.56359(13) 0.78123(11) 0.0261(4) Uani 1 1 d . . . . .
N00G N 0.6026(2) 0.57143(14) 0.76779(11) 0.0282(4) Uani 1 1 d . . . . .
N00H N 0.0014(2) 0.48372(13) 0.75881(11) 0.0278(4) Uani 1 1 d . . . . .
N00I N 0.6437(2) 0.50509(14) 0.72692(12) 0.0308(4) Uani 1 1 d . . . . .
O00J O 0.8179(3) 0.29579(14) 0.48237(13) 0.0546(6) Uani 1 1 d . . . . .
N00K N 0.6249(2) 0.68199(15) 0.64623(12) 0.0336(5) Uani 1 1 d . . . . .
N00L N 0.6623(2) 0.61721(15) 0.60624(12) 0.0346(5) Uani 1 1 d . . . . .
O00M O 0.3476(3) 0.96581(16) 0.73236(16) 0.0619(6) Uani 1 1 d . . . . .
C00N C 0.4037(2) 0.76963(15) 1.03797(12) 0.0230(5) Uani 1 1 d . . . . .
C00O C 0.0523(2) 0.71679(14) 0.83768(13) 0.0211(4) Uani 1 1 d . . . . .
C00P C 0.1044(2) 0.77695(14) 0.77732(12) 0.0215(4) Uani 1 1 d . . . . .
C00Q C -0.0868(2) 0.56184(15) 0.85615(13) 0.0226(4) Uani 1 1 d . . . . .
C00R C 0.1505(2) 0.65501(14) 0.90019(12) 0.0212(4) Uani 1 1 d . . . . .
H00R H 0.117146 0.614324 0.942135 0.025 Uiso 1 1 calc R U . . .
C00S C 0.4762(2) 0.67802(15) 1.03936(12) 0.0222(5) Uani 1 1 d . . . . .
C00T C -0.1061(2) 0.72073(15) 0.83232(13) 0.0244(5) Uani 1 1 d . . . . .
H00A H -0.165140 0.774731 0.850842 0.029 Uiso 1 1 calc R U . . .
H00B H -0.137910 0.728121 0.774238 0.029 Uiso 1 1 calc R U . . .
C00U C 0.2964(2) 0.65200(14) 0.90212(12) 0.0217(4) Uani 1 1 d . . . . .
C00V C 0.4838(3) 0.83268(16) 1.03211(14) 0.0287(5) Uani 1 1 d . . . . .
H00V H 0.435058 0.894728 1.031934 0.034 Uiso 1 1 calc R U . . .
C00W C 0.3477(2) 0.71131(15) 0.84175(13) 0.0226(4) Uani 1 1 d . . . . .
C00X C 0.2408(3) 0.79951(15) 1.04592(15) 0.0286(5) Uani 1 1 d . . . . .
H00C H 0.192583 0.772981 1.009790 0.034 Uiso 1 1 calc R U . . .
H00D H 0.219402 0.775730 1.103501 0.034 Uiso 1 1 calc R U . . .
C00Y C 0.2496(2) 0.77443(15) 0.77957(13) 0.0249(5) Uani 1 1 d . . . . .
H00Y H 0.282821 0.816010 0.738441 0.030 Uiso 1 1 calc R U . . .
C00Z C 0.3971(2) 0.60688(15) 1.04184(12) 0.0231(4) Uani 1 1 d . . . . .
H00E H 0.446734 0.550356 1.084065 0.028 Uiso 1 1 calc R U . . .
H00F H 0.296297 0.630262 1.057702 0.028 Uiso 1 1 calc R U . . .
C010 C -0.0098(2) 0.40976(16) 0.81377(13) 0.0258(5) Uani 1 1 d . . . . .
C011 C 0.6276(2) 0.65192(16) 1.03490(13) 0.0259(5) Uani 1 1 d . . . . .
H011 H 0.677990 0.589618 1.036989 0.031 Uiso 1 1 calc R U . . .
C012 C 0.2575(3) 0.33349(15) 0.68348(13) 0.0277(5) Uani 1 1 d . . . . .
C013 C -0.0165(2) 0.91609(15) 0.92728(14) 0.0262(5) Uani 1 1 d . . . . .
C014 C 0.1091(2) 0.93564(15) 0.94756(14) 0.0262(5) Uani 1 1 d . . . . .
C015 C 0.7052(2) 0.71553(17) 1.02749(13) 0.0269(5) Uani 1 1 d . . . . .
H015 H 0.807627 0.697189 1.023076 0.032 Uiso 1 1 calc R U . . .
C016 C 0.5936(2) 0.65638(16) 0.72560(13) 0.0263(5) Uani 1 1 d . . . . .
C017 C -0.1344(3) 1.03926(16) 0.59115(14) 0.0303(5) Uani 1 1 d . . . . .
C018 C 0.6686(3) 0.53053(17) 0.64799(14) 0.0304(5) Uani 1 1 d . . . . .
C019 C 0.0674(3) 1.04804(16) 0.81760(15) 0.0306(5) Uani 1 1 d . . . . .
C01A C 0.6329(3) 0.80571(17) 1.02656(14) 0.0302(5) Uani 1 1 d . . . . .
H01A H 0.685959 0.849337 1.022098 0.036 Uiso 1 1 calc R U . . .
C01B C 0.5435(3) 0.34464(16) 0.66417(14) 0.0304(5) Uani 1 1 d . . . . .
C01C C 0.1490(3) 1.00261(15) 0.89085(15) 0.0286(5) Uani 1 1 d . . . . .
C01D C -0.0767(3) 0.94699(17) 0.59040(14) 0.0303(5) Uani 1 1 d . . . . .
C01E C 0.1037(3) 0.32619(16) 0.68992(14) 0.0302(5) Uani 1 1 d . . . . .
H01B H 0.096047 0.277565 0.662970 0.036 Uiso 1 1 calc R U . . .
H01C H 0.036780 0.384846 0.658010 0.036 Uiso 1 1 calc R U . . .
C01F C -0.0958(3) 0.95987(16) 0.85350(15) 0.0286(5) Uani 1 1 d . . . . .
C01G C 0.5049(2) 0.71030(17) 0.84398(13) 0.0273(5) Uani 1 1 d . . . . .
H01D H 0.516076 0.758473 0.870548 0.033 Uiso 1 1 calc R U . . .
H01E H 0.565111 0.650115 0.877262 0.033 Uiso 1 1 calc R U . . .
C01H C 0.0532(3) 0.88475(16) 0.64574(14) 0.0300(5) Uani 1 1 d . . . . .
H01F H 0.113809 0.839980 0.617155 0.036 Uiso 1 1 calc R U . . .
H01G H 0.113556 0.921121 0.660943 0.036 Uiso 1 1 calc R U . . .
C01I C 0.3436(3) 0.33330(17) 0.74995(14) 0.0326(5) Uani 1 1 d . . . . .
H01I H 0.305802 0.328724 0.802944 0.039 Uiso 1 1 calc R U . . .
C01J C -0.0561(3) 1.02685(16) 0.79615(14) 0.0296(5) Uani 1 1 d . . . . .
C01K C 0.6985(3) 0.34688(18) 0.65493(15) 0.0346(6) Uani 1 1 d . . . . .
H01H H 0.752530 0.293726 0.633602 0.042 Uiso 1 1 calc R U . . .
H01J H 0.743798 0.339549 0.710112 0.042 Uiso 1 1 calc R U . . .
C01L C 0.4842(3) 0.33972(17) 0.73982(14) 0.0333(5) Uani 1 1 d . . . . .
H01L H 0.540639 0.340750 0.785886 0.040 Uiso 1 1 calc R U . . .
C01M C -0.2542(3) 1.09390(18) 0.53657(16) 0.0384(6) Uani 1 1 d . . . . .
H01M H -0.294021 1.156861 0.536449 0.046 Uiso 1 1 calc R U . . .
C01N C 0.4573(3) 0.34466(19) 0.59733(15) 0.0354(6) Uani 1 1 d . . . . .
H01N H 0.495475 0.348565 0.544451 0.043 Uiso 1 1 calc R U . . .
C01O C -0.1382(3) 0.91094(19) 0.53554(15) 0.0377(6) Uani 1 1 d . . . . .
H01O H -0.098672 0.848244 0.534629 0.045 Uiso 1 1 calc R U . . .
C01P C -0.0726(3) 1.08270(17) 0.64777(15) 0.0353(6) Uani 1 1 d . . . . .
H01K H 0.033703 1.053359 0.657898 0.042 Uiso 1 1 calc R U . . .
H01P H -0.089365 1.148856 0.622065 0.042 Uiso 1 1 calc R U . . .
C01Q C 0.3177(3) 0.33907(18) 0.60735(14) 0.0350(6) Uani 1 1 d . . . . .
H01Q H 0.260837 0.339014 0.561037 0.042 Uiso 1 1 calc R U . . .
C01R C 0.4567(3) 0.99106(17) 0.71967(16) 0.0369(6) Uani 1 1 d . . . . .
C01S C -0.3145(3) 1.0569(2) 0.48307(16) 0.0436(7) Uani 1 1 d . . . . .
H01S H -0.396070 1.094302 0.446783 0.052 Uiso 1 1 calc R U . . .
C01T C 0.8440(3) 0.35320(17) 0.42697(15) 0.0361(6) Uani 1 1 d . . . . .
C01U C 0.5830(3) 0.9375(2) 0.68353(17) 0.0411(6) Uani 1 1 d . . . . .
H01Z H 0.592128 0.971988 0.627660 0.062 Uiso 1 1 calc R U . . .
H H 0.568578 0.878561 0.681266 0.062 Uiso 1 1 calc R U . . .
HA H 0.671898 0.926579 0.717710 0.062 Uiso 1 1 calc R U . . .
C01V C -0.2567(3) 0.9661(2) 0.48224(16) 0.0451(7) Uani 1 1 d . . . . .
H01V H -0.298031 0.941018 0.445081 0.054 Uiso 1 1 calc R U . . .
C01W C 0.4642(3) 1.0795(2) 0.7365(2) 0.0546(8) Uani 1 1 d . . . . .
H01 H 0.540087 1.066708 0.780233 0.082 Uiso 1 1 calc R U . . .
HB H 0.370013 1.111317 0.753927 0.082 Uiso 1 1 calc R U . . .
HC H 0.487550 1.118310 0.686202 0.082 Uiso 1 1 calc R U . . .
C01X C 0.7405(3) 0.4022(2) 0.3536(2) 0.0497(7) Uani 1 1 d . . . . .
H01R H 0.660383 0.374638 0.355202 0.075 Uiso 1 1 calc R U . . .
H01T H 0.791744 0.397159 0.303225 0.075 Uiso 1 1 calc R U . . .
H01U H 0.701478 0.467163 0.354030 0.075 Uiso 1 1 calc R U . . .
C01Y C 0.9813(4) 0.3780(3) 0.42884(19) 0.0632(10) Uani 1 1 d . . . . .
H01W H 1.034422 0.347941 0.482614 0.095 Uiso 1 1 calc R U . . .
H01X H 0.959376 0.444773 0.419822 0.095 Uiso 1 1 calc R U . . .
H01Y H 1.041283 0.357742 0.385323 0.095 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C010 1.748(2) . ?
S001 C01E 1.812(2) . ?
S002 C018 1.751(3) . ?
S002 C01K 1.820(3) . ?
F003 C013 1.350(3) . ?
F004 C01F 1.347(3) . ?
F005 C019 1.350(3) . ?
F006 C01C 1.346(3) . ?
O007 C00U 1.389(2) . ?
O007 C00Z 1.453(3) . ?
O008 C00Q 1.325(3) . ?
O008 C00T 1.455(2) . ?
O009 C00P 1.382(2) . ?
O009 C01H 1.441(3) . ?
O00A C016 1.326(3) . ?
O00A C01G 1.457(3) . ?
O00B C00X 1.445(3) . ?
O00B C014 1.370(3) . ?
O00C C01J 1.365(3) . ?
O00C C01P 1.463(3) . ?
N00D N00E 1.302(3) . ?
N00D C010 1.359(3) . ?
N00E C00Q 1.360(3) . ?
N00F N00H 1.340(3) . ?
N00F C00Q 1.327(3) . ?
N00G N00I 1.341(3) . ?
N00G C016 1.329(3) . ?
N00H C010 1.329(3) . ?
N00I C018 1.327(3) . ?
O00J C01T 1.209(3) . ?
N00K N00L 1.308(3) . ?
N00K C016 1.351(3) . ?
N00L C018 1.356(3) . ?
O00M C01R 1.220(3) . ?
C00N C00S 1.399(3) . ?
C00N C00V 1.398(3) . ?
C00N C00X 1.514(3) . ?
C00O C00P 1.403(3) . ?
C00O C00R 1.392(3) . ?
C00O C00T 1.505(3) . ?
C00P C00Y 1.383(3) . ?
C00R H00R 0.9500 . ?
C00R C00U 1.387(3) . ?
C00S C00Z 1.507(3) . ?
C00S C011 1.399(3) . ?
C00T H00A 0.9900 . ?
C00T H00B 0.9900 . ?
C00U C00W 1.391(3) . ?
C00V H00V 0.9500 . ?
C00V C01A 1.381(4) . ?
C00W C00Y 1.395(3) . ?
C00W C01G 1.504(3) . ?
C00X H00C 0.9900 . ?
C00X H00D 0.9900 . ?
C00Y H00Y 0.9500 . ?
C00Z H00E 0.9900 . ?
C00Z H00F 0.9900 . ?
C011 H011 0.9500 . ?
C011 C015 1.386(3) . ?
C012 C01E 1.513(3) . ?
C012 C01I 1.387(3) . ?
C012 C01Q 1.389(3) . ?
C013 C014 1.386(3) . ?
C013 C01F 1.375(3) . ?
C014 C01C 1.378(3) . ?
C015 H015 0.9500 . ?
C015 C01A 1.381(4) . ?
C017 C01D 1.395(4) . ?
C017 C01M 1.405(3) . ?
C017 C01P 1.498(4) . ?
C019 C01C 1.380(3) . ?
C019 C01J 1.387(3) . ?
C01A H01A 0.9500 . ?
C01B C01K 1.503(4) . ?
C01B C01L 1.379(3) . ?
C01B C01N 1.394(3) . ?
C01D C01H 1.503(3) . ?
C01D C01O 1.394(4) . ?
C01E H01B 0.9900 . ?
C01E H01C 0.9900 . ?
C01F C01J 1.383(3) . ?
C01G H01D 0.9900 . ?
C01G H01E 0.9900 . ?
C01H H01F 0.9900 . ?
C01H H01G 0.9900 . ?
C01I H01I 0.9500 . ?
C01I C01L 1.387(4) . ?
C01K H01H 0.9900 . ?
C01K H01J 0.9900 . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C01S 1.382(4) . ?
C01N H01N 0.9500 . ?
C01N C01Q 1.373(4) . ?
C01O H01O 0.9500 . ?
C01O C01V 1.388(4) . ?
C01P H01K 0.9900 . ?
C01P H01P 0.9900 . ?
C01Q H01Q 0.9500 . ?
C01R C01U 1.479(4) . ?
C01R C01W 1.495(4) . ?
C01S H01S 0.9500 . ?
C01S C01V 1.374(5) . ?
C01T C01X 1.490(4) . ?
C01T C01Y 1.477(4) . ?
C01U H01Z 0.9800 . ?
C01U H 0.9800 . ?
C01U HA 0.9800 . ?
C01V H01V 0.9500 . ?
C01W H01 0.9800 . ?
C01W HB 0.9800 . ?
C01W HC 0.9800 . ?
C01X H01R 0.9800 . ?
C01X H01T 0.9800 . ?
C01X H01U 0.9800 . ?
C01Y H01W 0.9800 . ?
C01Y H01X 0.9800 . ?
C01Y H01Y 0.9800 . ?

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
C010 S001 C01E 101.64(11) . . ?
C018 S002 C01K 102.26(12) . . ?
C00U O007 C00Z 115.10(16) . . ?
C00Q O008 C00T 117.48(17) . . ?
C00P O009 C01H 115.91(17) . . ?
C016 O00A C01G 118.19(17) . . ?
C014 O00B C00X 115.89(17) . . ?
C01J O00C C01P 117.54(19) . . ?
N00E N00D C010 117.95(18) . . ?
N00D N00E C00Q 116.66(19) . . ?
C00Q N00F N00H 117.29(18) . . ?
C016 N00G N00I 116.68(19) . . ?
C010 N00H N00F 116.86(19) . . ?
C018 N00I N00G 117.1(2) . . ?
N00L N00K C016 116.6(2) . . ?
N00K N00L C018 117.6(2) . . ?
C00S C00N C00X 120.30(19) . . ?
C00V C00N C00S 119.4(2) . . ?
C00V C00N C00X 120.2(2) . . ?
C00P C00O C00T 119.25(18) . . ?
C00R C00O C00P 118.21(19) . . ?
C00R C00O C00T 122.54(19) . . ?
O009 C00P C00O 114.66(18) . . ?
O009 C00P C00Y 124.46(18) . . ?
C00Y C00P C00O 120.88(19) . . ?
O008 C00Q N00E 112.82(19) . . ?
O008 C00Q N00F 121.32(18) . . ?
N00F C00Q N00E 125.8(2) . . ?
C00O C00R H00R 119.5 . . ?
C00U C00R C00O 120.93(19) . . ?
C00U C00R H00R 119.5 . . ?
C00N C00S C00Z 122.63(19) . . ?
C011 C00S C00N 118.9(2) . . ?
C011 C00S C00Z 118.4(2) . . ?
O008 C00T C00O 111.16(16) . . ?
O008 C00T H00A 109.4 . . ?
O008 C00T H00B 109.4 . . ?
C00O C00T H00A 109.4 . . ?
C00O C00T H00B 109.4 . . ?
H00A C00T H00B 108.0 . . ?
O007 C00U C00W 120.02(19) . . ?
C00R C00U O007 119.22(18) . . ?
C00R C00U C00W 120.65(18) . . ?
C00N C00V H00V 119.7 . . ?
C01A C00V C00N 120.7(2) . . ?
C01A C00V H00V 119.6 . . ?
C00U C00W C00Y 118.8(2) . . ?
C00U C00W C01G 121.30(18) . . ?
C00Y C00W C01G 119.87(19) . . ?
O00B C00X C00N 111.41(18) . . ?
O00B C00X H00C 109.3 . . ?
O00B C00X H00D 109.3 . . ?
C00N C00X H00C 109.3 . . ?
C00N C00X H00D 109.3 . . ?
H00C C00X H00D 108.0 . . ?
C00P C00Y C00W 120.52(19) . . ?
C00P C00Y H00Y 119.7 . . ?
C00W C00Y H00Y 119.7 . . ?
O007 C00Z C00S 111.10(17) . . ?
O007 C00Z H00E 109.4 . . ?
O007 C00Z H00F 109.4 . . ?
C00S C00Z H00E 109.4 . . ?
C00S C00Z H00F 109.4 . . ?
H00E C00Z H00F 108.0 . . ?
N00D C010 S001 113.01(15) . . ?
N00H C010 S001 121.60(18) . . ?
N00H C010 N00D 125.4(2) . . ?
C00S C011 H011 119.5 . . ?
C015 C011 C00S 121.0(2) . . ?
C015 C011 H011 119.5 . . ?
C01I C012 C01E 123.6(2) . . ?
C01I C012 C01Q 117.8(2) . . ?
C01Q C012 C01E 118.59(19) . . ?
F003 C013 C014 119.3(2) . . ?
F003 C013 C01F 119.0(2) . . ?
C01F C013 C014 121.7(2) . . ?
O00B C014 C013 122.4(2) . . ?
O00B C014 C01C 120.5(2) . . ?
C01C C014 C013 116.7(2) . . ?
C011 C015 H015 120.1 . . ?
C01A C015 C011 119.7(2) . . ?
C01A C015 H015 120.1 . . ?
O00A C016 N00G 121.1(2) . . ?
O00A C016 N00K 112.5(2) . . ?
N00G C016 N00K 126.4(2) . . ?
C01D C017 C01M 119.0(2) . . ?
C01D C017 C01P 122.4(2) . . ?
C01M C017 C01P 118.6(2) . . ?
N00I C018 S002 121.81(19) . . ?
N00I C018 N00L 125.5(2) . . ?
N00L C018 S002 112.64(17) . . ?
F005 C019 C01C 119.3(2) . . ?
F005 C019 C01J 118.8(2) . . ?
C01C C019 C01J 121.9(2) . . ?
C00V C01A C015 120.2(2) . . ?
C00V C01A H01A 119.9 . . ?
C015 C01A H01A 119.9 . . ?
C01L C01B C01K 120.7(2) . . ?
C01L C01B C01N 118.2(2) . . ?
C01N C01B C01K 121.1(2) . . ?
F006 C01C C014 119.7(2) . . ?
F006 C01C C019 118.7(2) . . ?
C014 C01C C019 121.5(2) . . ?
C017 C01D C01H 122.1(2) . . ?
C01O C01D C017 119.6(2) . . ?
C01O C01D C01H 118.3(2) . . ?
S001 C01E H01B 108.1 . . ?
S001 C01E H01C 108.1 . . ?
C012 C01E S001 116.96(15) . . ?
C012 C01E H01B 108.1 . . ?
C012 C01E H01C 108.1 . . ?
H01B C01E H01C 107.3 . . ?
F004 C01F C013 118.3(2) . . ?
F004 C01F C01J 119.8(2) . . ?
C013 C01F C01J 121.8(2) . . ?
O00A C01G C00W 110.81(17) . . ?
O00A C01G H01D 109.5 . . ?
O00A C01G H01E 109.5 . . ?
C00W C01G H01D 109.5 . . ?
C00W C01G H01E 109.5 . . ?
H01D C01G H01E 108.1 . . ?
O009 C01H C01D 107.57(19) . . ?
O009 C01H H01F 110.2 . . ?
O009 C01H H01G 110.2 . . ?
C01D C01H H01F 110.2 . . ?
C01D C01H H01G 110.2 . . ?
H01F C01H H01G 108.5 . . ?
C012 C01I H01I 119.7 . . ?
C01L C01I C012 120.7(2) . . ?
C01L C01I H01I 119.7 . . ?
O00C C01J C019 124.3(2) . . ?
O00C C01J C01F 119.2(2) . . ?
C01F C01J C019 116.3(2) . . ?
S002 C01K H01H 108.6 . . ?
S002 C01K H01J 108.6 . . ?
C01B C01K S002 114.58(17) . . ?
C01B C01K H01H 108.6 . . ?
C01B C01K H01J 108.6 . . ?
H01H C01K H01J 107.6 . . ?
C01B C01L C01I 121.2(2) . . ?
C01B C01L H01L 119.4 . . ?
C01I C01L H01L 119.4 . . ?
C017 C01M H01M 119.7 . . ?
C01S C01M C017 120.6(3) . . ?
C01S C01M H01M 119.7 . . ?
C01B C01N H01N 119.8 . . ?
C01Q C01N C01B 120.5(2) . . ?
C01Q C01N H01N 119.8 . . ?
C01D C01O H01O 119.8 . . ?
C01V C01O C01D 120.4(3) . . ?
C01V C01O H01O 119.8 . . ?
O00C C01P C017 109.3(2) . . ?
O00C C01P H01K 109.8 . . ?
O00C C01P H01P 109.8 . . ?
C017 C01P H01K 109.8 . . ?
C017 C01P H01P 109.8 . . ?
H01K C01P H01P 108.3 . . ?
C012 C01Q H01Q 119.2 . . ?
C01N C01Q C012 121.6(2) . . ?
C01N C01Q H01Q 119.2 . . ?
O00M C01R C01U 121.1(3) . . ?
O00M C01R C01W 121.0(3) . . ?
C01U C01R C01W 117.8(2) . . ?
C01M C01S H01S 119.9 . . ?
C01V C01S C01M 120.1(2) . . ?
C01V C01S H01S 119.9 . . ?
O00J C01T C01X 122.2(3) . . ?
O00J C01T C01Y 121.2(3) . . ?
C01Y C01T C01X 116.6(2) . . ?
C01R C01U H01Z 109.5 . . ?
C01R C01U H 109.5 . . ?
C01R C01U HA 109.5 . . ?
H01Z C01U H 109.5 . . ?
H01Z C01U HA 109.5 . . ?
H C01U HA 109.5 . . ?
C01O C01V H01V 119.9 . . ?
C01S C01V C01O 120.2(3) . . ?
C01S C01V H01V 119.9 . . ?
C01R C01W H01 109.5 . . ?
C01R C01W HB 109.5 . . ?
C01R C01W HC 109.5 . . ?
H01 C01W HB 109.5 . . ?
H01 C01W HC 109.5 . . ?
HB C01W HC 109.5 . . ?
C01T C01X H01R 109.5 . . ?
C01T C01X H01T 109.5 . . ?
C01T C01X H01U 109.5 . . ?
H01R C01X H01T 109.5 . . ?
H01R C01X H01U 109.5 . . ?
H01T C01X H01U 109.5 . . ?
C01T C01Y H01W 109.5 . . ?
C01T C01Y H01X 109.5 . . ?
C01T C01Y H01Y 109.5 . . ?
H01W C01Y H01X 109.5 . . ?
H01W C01Y H01Y 109.5 . . ?
H01X C01Y H01Y 109.5 . . ?

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
F003 C013 C014 O00B -3.9(3) . . . . ?
F003 C013 C014 C01C -176.9(2) . . . . ?
F003 C013 C01F F004 0.0(3) . . . . ?
F003 C013 C01F C01J 177.2(2) . . . . ?
F004 C01F C01J O00C 0.5(3) . . . . ?
F004 C01F C01J C019 176.5(2) . . . . ?
F005 C019 C01C F006 -0.4(3) . . . . ?
F005 C019 C01C C014 176.9(2) . . . . ?
F005 C019 C01J O00C -1.0(4) . . . . ?
F005 C019 C01J C01F -176.7(2) . . . . ?
O007 C00U C00W C00Y 176.49(19) . . . . ?
O007 C00U C00W C01G -5.4(3) . . . . ?
O009 C00P C00Y C00W 179.5(2) . . . . ?
O00B C014 C01C F006 4.3(3) . . . . ?
O00B C014 C01C C019 -173.0(2) . . . . ?
N00D N00E C00Q O008 179.23(17) . . . . ?
N00D N00E C00Q N00F 0.5(3) . . . . ?
N00E N00D C010 S001 179.71(15) . . . . ?
N00E N00D C010 N00H -0.6(3) . . . . ?
N00F N00H C010 S001 -179.82(15) . . . . ?
N00F N00H C010 N00D 0.5(3) . . . . ?
N00G N00I C018 S002 -178.59(16) . . . . ?
N00G N00I C018 N00L 3.1(3) . . . . ?
N00H N00F C00Q O008 -179.21(18) . . . . ?
N00H N00F C00Q N00E -0.6(3) . . . . ?
N00I N00G C016 O00A -179.13(18) . . . . ?
N00I N00G C016 N00K -1.5(3) . . . . ?
N00K N00L C018 S002 179.72(17) . . . . ?
N00K N00L C018 N00I -1.8(4) . . . . ?
N00L N00K C016 O00A -179.43(19) . . . . ?
N00L N00K C016 N00G 2.8(3) . . . . ?
C00N C00S C00Z O007 105.4(2) . . . . ?
C00N C00S C011 C015 -1.3(3) . . . . ?
C00N C00V C01A C015 -0.6(3) . . . . ?
C00O C00P C00Y C00W 0.5(3) . . . . ?
C00O C00R C00U O007 -175.54(19) . . . . ?
C00O C00R C00U C00W 0.5(3) . . . . ?
C00P O009 C01H C01D -179.62(18) . . . . ?
C00P C00O C00R C00U -1.0(3) . . . . ?
C00P C00O C00T O008 162.57(19) . . . . ?
C00Q O008 C00T C00O -73.6(2) . . . . ?
C00Q N00F N00H C010 0.1(3) . . . . ?
C00R C00O C00P O009 -178.66(18) . . . . ?
C00R C00O C00P C00Y 0.5(3) . . . . ?
C00R C00O C00T O008 -16.9(3) . . . . ?
C00R C00U C00W C00Y 0.5(3) . . . . ?
C00R C00U C00W C01G 178.7(2) . . . . ?
C00S C00N C00V C01A 0.9(3) . . . . ?
C00S C00N C00X O00B -166.19(18) . . . . ?
C00S C011 C015 C01A 1.7(3) . . . . ?
C00T O008 C00Q N00E 172.77(16) . . . . ?
C00T O008 C00Q N00F -8.5(3) . . . . ?
C00T C00O C00P O009 1.8(3) . . . . ?
C00T C00O C00P C00Y -179.1(2) . . . . ?
C00T C00O C00R C00U 178.6(2) . . . . ?
C00U O007 C00Z C00S -74.3(2) . . . . ?
C00U C00W C00Y C00P -1.0(3) . . . . ?
C00U C00W C01G O00A 143.1(2) . . . . ?
C00V C00N C00S C00Z -177.27(19) . . . . ?
C00V C00N C00S C011 0.1(3) . . . . ?
C00V C00N C00X O00B 16.1(3) . . . . ?
C00X O00B C014 C013 62.1(3) . . . . ?
C00X O00B C014 C01C -125.2(2) . . . . ?
C00X C00N C00S C00Z 5.0(3) . . . . ?
C00X C00N C00S C011 -177.69(19) . . . . ?
C00X C00N C00V C01A 178.6(2) . . . . ?
C00Y C00W C01G O00A -38.8(3) . . . . ?
C00Z O007 C00U C00R -82.7(2) . . . . ?
C00Z O007 C00U C00W 101.3(2) . . . . ?
C00Z C00S C011 C015 176.11(19) . . . . ?
C010 S001 C01E C012 81.09(19) . . . . ?
C010 N00D N00E C00Q 0.1(3) . . . . ?
C011 C00S C00Z O007 -72.0(2) . . . . ?
C011 C015 C01A C00V -0.7(3) . . . . ?
C012 C01I C01L C01B -1.3(4) . . . . ?
C013 C014 C01C F006 177.5(2) . . . . ?
C013 C014 C01C C019 0.2(3) . . . . ?
C013 C01F C01J O00C -176.6(2) . . . . ?
C013 C01F C01J C019 -0.6(4) . . . . ?
C014 O00B C00X C00N 103.7(2) . . . . ?
C014 C013 C01F F004 -178.3(2) . . . . ?
C014 C013 C01F C01J -1.1(4) . . . . ?
C016 O00A C01G C00W -80.4(2) . . . . ?
C016 N00G N00I C018 -1.4(3) . . . . ?
C016 N00K N00L C018 -1.0(3) . . . . ?
C017 C01D C01H O009 94.8(3) . . . . ?
C017 C01D C01O C01V -0.4(4) . . . . ?
C017 C01M C01S C01V -0.6(4) . . . . ?
C018 S002 C01K C01B 75.7(2) . . . . ?
C01B C01N C01Q C012 0.2(4) . . . . ?
C01C C019 C01J O00C 177.9(2) . . . . ?
C01C C019 C01J C01F 2.2(4) . . . . ?
C01D C017 C01M C01S 0.2(4) . . . . ?
C01D C017 C01P O00C -88.6(3) . . . . ?
C01D C01O C01V C01S 0.1(4) . . . . ?
C01E S001 C010 N00D -178.78(16) . . . . ?
C01E S001 C010 N00H 1.5(2) . . . . ?
C01E C012 C01I C01L 179.6(2) . . . . ?
C01E C012 C01Q C01N -179.2(2) . . . . ?
C01F C013 C014 O00B 174.4(2) . . . . ?
C01F C013 C014 C01C 1.4(3) . . . . ?
C01G O00A C016 N00G -8.2(3) . . . . ?
C01G O00A C016 N00K 173.92(18) . . . . ?
C01G C00W C00Y C00P -179.2(2) . . . . ?
C01H O009 C00P C00O -166.0(2) . . . . ?
C01H O009 C00P C00Y 15.0(3) . . . . ?
C01H C01D C01O C01V -178.9(2) . . . . ?
C01I C012 C01E S001 -8.1(3) . . . . ?
C01I C012 C01Q C01N -0.3(4) . . . . ?
C01J O00C C01P C017 122.0(2) . . . . ?
C01J C019 C01C F006 -179.3(2) . . . . ?
C01J C019 C01C C014 -2.0(4) . . . . ?
C01K S002 C018 N00I 7.5(2) . . . . ?
C01K S002 C018 N00L -174.00(17) . . . . ?
C01K C01B C01L C01I -177.0(2) . . . . ?
C01K C01B C01N C01Q 177.5(2) . . . . ?
C01L C01B C01K S002 -117.4(2) . . . . ?
C01L C01B C01N C01Q -0.6(4) . . . . ?
C01M C017 C01D C01H 178.7(2) . . . . ?
C01M C017 C01D C01O 0.3(4) . . . . ?
C01M C017 C01P O00C 91.8(2) . . . . ?
C01M C01S C01V C01O 0.5(4) . . . . ?
C01N C01B C01K S002 64.6(3) . . . . ?
C01N C01B C01L C01I 1.1(4) . . . . ?
C01O C01D C01H O009 -86.8(3) . . . . ?
C01P O00C C01J C019 50.2(3) . . . . ?
C01P O00C C01J C01F -134.1(2) . . . . ?
C01P C017 C01D C01H -0.8(4) . . . . ?
C01P C017 C01D C01O -179.3(2) . . . . ?
C01P C017 C01M C01S 179.8(2) . . . . ?
C01Q C012 C01E S001 170.69(18) . . . . ?
C01Q C012 C01I C01L 0.8(4) . . . . ?

_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 6.452
_oxdiff_exptl_absorpt_empirical_full_min 0.261
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_23b-ttf-dce-hep_auto
_database_code_depnum_ccdc_archive 'CCDC 2261293'
loop_
_audit_author_name
_audit_author_address
'Mei-Xiang Wang'
;Tsinghua University
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_audit_creation_date             2023-04-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H4 S4, C42 H30 F4 N8 O6 S2, 0.5(C2 H4 Cl2)'
_chemical_formula_sum            'C49 H36 Cl F4 N8 O6 S6'
_chemical_formula_weight         1136.67
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S F Cl'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.6362(5)
_cell_length_b                   18.0095(11)
_cell_length_c                   26.978(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.741(6)
_cell_angle_gamma                90
_cell_volume                     5150.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24233
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.4620
_cell_measurement_theta_min      2.9190
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.225
_exptl_absorpt_coefficient_mu    3.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brown'
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20346
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         89.718
_diffrn_reflns_theta_min         4.104
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -57.50   0.50    1.55    --  -48.14-149.00  88.00  125
  2  ω   -120.00 -75.00   0.50    1.55    --  -48.14-124.00-107.00   90
  3  ω   -108.00 -25.00   0.50    1.55    --  -48.14 149.00 135.00  166
  4  ω    -94.00 -12.50   0.50    1.55    --  -48.14 124.00 -28.00  163
  5  ω     32.00 108.00   0.50    1.55    --   48.14-149.00  88.00  152
  6  ω     18.00  94.00   0.50    1.55    --   48.14-124.00-107.00  152
  7  ω     63.00 120.00   0.50    1.55    --   48.14 149.00 135.00  114
  8  ω   -166.00 -57.50   0.50    6.21    -- -104.00-149.00  88.00  217
  9  ω   -128.00 -32.00   0.50    6.21    -- -104.00 149.00 135.00  192
 10  ω   -175.00 -75.00   0.50    6.21    -- -104.00-124.00-107.00  200
 11  ω   -111.00 -32.00   0.50    6.21    -- -104.00 124.00 -28.00  158
 12  ω     35.00 111.00   0.50    6.21    --  106.93-124.00-107.00  152
 13  ω     63.00 167.00   0.50    6.21    --  106.93 149.00 135.00  208
 14  ω     80.00 178.00   0.50    6.21    --  106.93 124.00 -28.00  196
 15  ω     38.00 102.00   0.50    6.21    --  106.93-149.00  88.00  128
 16  ω   -103.00 -78.00   0.50    1.55    --  -48.14-125.00  30.00   50
 17  ω   -114.00 -74.00   0.50    1.55    --  -48.14-125.00 -60.00   80
 18  ω   -118.00 -31.00   0.50    1.55    --  -48.14 -66.00  31.39  174
 19  ω   -118.00 -74.00   0.50    1.55    --  -48.14-125.00 120.00   88
 20  ω    -19.00  26.00   0.50    1.55    --  -48.14  19.00 -30.00   90
 21  ω    -13.00  14.00   0.50    1.55    --  -48.14  19.00 -60.00   54
 22  ω    -25.00  25.00   0.50    1.55    --   48.14 -19.00  60.00  100
 23  ω    -25.00  26.00   0.50    1.55    --   48.14 -19.00-150.00  102
 24  ω    -61.00 -33.00   0.50    6.21    -- -104.00  57.00-180.00   56
 25  ω    -93.00 -38.00   0.50    6.21    -- -104.00  77.00 -30.00  110
 26  ω   -167.00 -92.00   0.50    6.21    -- -104.00 -50.00 -27.23  150
 27  ω   -175.00 -94.00   0.50    6.21    -- -104.00 -46.00 -99.14  162
 28  ω   -108.00 -34.00   0.50    6.21    -- -104.00 112.00-124.63  148
 29  ω   -175.00-104.00   0.50    6.21    -- -104.00 -57.00  69.77  142
 30  ω    -63.00 -32.00   0.50    6.21    -- -104.00  57.00-150.00   62
 31  ω    -74.00 -48.00   0.50    6.21    -- -104.00 125.00 -60.00   52
 32  ω   -108.00 -33.00   0.50    6.21    -- -104.00 109.00-153.85  150
 33  ω   -109.00 -81.00   0.50    6.21    -- -104.00 125.00 -60.00   56
 34  ω   -175.00 -91.00   0.50    6.21    -- -104.00 -56.00 167.60  168
 35  ω    -60.00 -32.00   0.50    6.21    -- -104.00  57.00 150.00   56
 36  ω   -138.00 -89.00   0.50    6.21    -- -104.00 -68.00 113.11   98
 37  ω     85.00 142.00   0.50    6.21    --  106.93  77.00 -60.00  114
 38  ω    100.00 131.00   0.50    6.21    --  106.93  19.00 150.00   62
 39  ω     35.00  68.00   0.50    6.21    --  106.93 -57.00 -60.00   66
 40  ω     74.00 111.00   0.50    6.21    --  106.93-125.00 -30.00   74
 41  ω     36.00 106.00   0.50    6.21    --  106.93 -99.00  30.00  140
 42  ω    142.00 176.00   0.50    6.21    --  106.93 125.00 -90.00   68
 43  ω     96.00 122.00   0.50    6.21    --  106.93 125.00 -90.00   52
 44  ω     35.00  64.00   0.50    6.21    --  106.93 -57.00  30.00   58
 45  ω     37.00  99.50   0.50    6.21    --  106.93 -99.00  90.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0085794000
_diffrn_orient_matrix_UB_12      0.0323885000
_diffrn_orient_matrix_UB_13      0.0525244000
_diffrn_orient_matrix_UB_21      -0.0162865000
_diffrn_orient_matrix_UB_22      -0.0789541000
_diffrn_orient_matrix_UB_23      0.0205888000
_diffrn_orient_matrix_UB_31      0.1440166000
_diffrn_orient_matrix_UB_32      -0.0069980000
_diffrn_orient_matrix_UB_33      0.0102375000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    0.942
_reflns_Friedel_fraction_max     0.812
_reflns_number_gt                15463
_reflns_number_total             20346
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.163
_refine_ls_abs_structure_details 
;
 Flack x determined using 5129 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.069(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1364
_refine_ls_number_reflns         20346
_refine_ls_number_restraints     893
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.1335
_refine_ls_restrained_S_all      1.038
_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)+(0.0200P)²+70.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2780
_refine_ls_wR_factor_ref         0.2956
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.872(3)
 0.128(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 O3-C03T
 1.35 with sigma of 0.01
 O03K-C03T
 1.35 with sigma of 0.01
 C046-C033
 1.5 with sigma of 0.01
 C5-C046
 1.5 with sigma of 0.01
 C03Z-C02B
 1.5 with sigma of 0.01
 O3-C5
 1.45 with sigma of 0.01
 C03X-C038
 1.5 with sigma of 0.01
 O03K-C033
 1.45 with sigma of 0.01
 O00S-C03Z
 1.45 with sigma of 0.01
 Cl2-C53
 1.75 with sigma of 0.02
 Cl1-C048
 1.75 with sigma of 0.02
 C048-C040
 1.5 with sigma of 0.02
 C53-C38
 1.5 with sigma of 0.02
 Cl11-C38
 1.75 with sigma of 0.02
 C03P-C03J
 1.5 with sigma of 0.01
 O02N-C03P
 1.45 with sigma of 0.01
 O02N-C03M
 1.35 with sigma of 0.02
4. Rigid bond restraints
 C03L, C03Q, C045, C046, C03R, C03C, C022, O00O, C01T, C5, C033, O3, O03K
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C03I, C03E, C038, C02B, C044, C042, C03Z, O00S, C03X, O016
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C03J, C03W, C02Y, C026, C01X, C01I, C03P, O02N, C019, O00N
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C02X, C01R, C01F, C02G, C02R, C029
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C01H, N00L, C00Z, N00K, N00J, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N00W, C01D, N00Y, N01B, C027, N00Q
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2, C53, C38, Cl11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C048, Cl1, C040, Cl00
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C03I \\sim C03E \\sim C038 \\sim C02B \\sim C044 \\sim C042 \\sim C03Z \\sim
O00S \\sim C03X \\sim O016: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C044) \\sim Ueq, Uanis(C042) \\sim Ueq, Uanis(C03I) \\sim Ueq,
Uanis(C03E) \\sim Ueq, Uanis(C038) \\sim Ueq, Uanis(C02B) \\sim Ueq,
Uanis(C03Z) \\sim Ueq, Uanis(C03X) \\sim Ueq, Uanis(O016) \\sim Ueq,
Uanis(O00S) \\sim Ueq, Uanis(C03F) \\sim Ueq, Uanis(C03H) \\sim Ueq,
Uanis(C03V) \\sim Ueq, Uanis(C03T) \\sim Ueq, Uanis(C03N) \\sim Ueq,
Uanis(C02F) \\sim Ueq, Uanis(F00M) \\sim Ueq, Uanis(F01E) \\sim Ueq,
Uanis(F01J) \\sim Ueq, Uanis(F010) \\sim Ueq, Uanis(O00O) \\sim Ueq,
Uanis(C022) \\sim Ueq, Uanis(C03R) \\sim Ueq, Uanis(C03C) \\sim Ueq,
Uanis(C03L) \\sim Ueq, Uanis(C03Q) \\sim Ueq, Uanis(C045) \\sim Ueq,
Uanis(C046) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(O03K) \\sim Ueq, Uanis(O3)
\\sim Ueq, Uanis(C033) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C01O) \\sim Ueq, Uanis(N01A) \\sim Ueq, Uanis(N014) \\sim Ueq,
Uanis(N01S) \\sim Ueq, Uanis(N018) \\sim Ueq, Uanis(N017) \\sim Ueq,
Uanis(N013) \\sim Ueq, Uanis(N01L) \\sim Ueq, Uanis(C037) \\sim Ueq,
Uanis(N01G) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01I) \\sim Ueq, Uanis(C01X) \\sim Ueq, Uanis(C026) \\sim Ueq,
Uanis(C02Y) \\sim Ueq, Uanis(C03W) \\sim Ueq, Uanis(C03J) \\sim Ueq,
Uanis(O02N) \\sim Ueq, Uanis(C03P) \\sim Ueq, Uanis(C019) \\sim Ueq,
Uanis(O00N) \\sim Ueq, Uanis(C01R) \\sim Ueq, Uanis(C02X) \\sim Ueq,
Uanis(C029) \\sim Ueq, Uanis(C02R) \\sim Ueq, Uanis(C02G) \\sim Ueq,
Uanis(C01F) \\sim Ueq, Uanis(C01U) \\sim Ueq, Uanis(C015) \\sim Ueq,
Uanis(C01P) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C023) \\sim Ueq,
Uanis(C01M) \\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(C01C) \\sim Ueq,
Uanis(O00G) \\sim Ueq, Uanis(O00E) \\sim Ueq, Uanis(C027) \\sim Ueq,
Uanis(C01D) \\sim Ueq, Uanis(C01H) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C00Z) \\sim Ueq, Uanis(C01D) \\sim Ueq, Uanis(C01H) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(Cl1) \\sim Ueq, Uanis(C040) \\sim Ueq, Uanis(Cl00) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(Cl11) \\sim Ueq, Uanis(Cl2) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C048) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C03G) \\sim Ueq, Uanis(C03U) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O00E) \\sim Ueq, Uanis(N00J) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N00L)
\\sim Ueq, Uanis(N00K) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N00W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C028) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C03B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C036) \\sim Ueq, Uanis(C043) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O00G) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01Z) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(N017) \\sim Ueq, Uanis(N013) \\sim Ueq, Uanis(N01L) \\sim Ueq,
Uanis(C037) \\sim Ueq, Uanis(N01G) \\sim Ueq, Uanis(O00R) \\sim Ueq,
Uanis(O00T) \\sim Ueq, Uanis(N01A) \\sim Ueq, Uanis(N014) \\sim Ueq,
Uanis(C02V) \\sim Ueq, Uanis(N01S) \\sim Ueq, Uanis(N018) \\sim Ueq,
Uanis(C01O) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N00K) \\sim Ueq, Uanis(N00L) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N00J)
\\sim Ueq, Uanis(O00E) \\sim Ueq, Uanis(O00G) \\sim Ueq, Uanis(N00Q) \\sim Ueq,
Uanis(N00W) \\sim Ueq, Uanis(N00Y) \\sim Ueq, Uanis(N01B) \\sim Ueq,
Uanis(C027) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C02W) \\sim Ueq, Uanis(C032) \\sim Ueq, Uanis(C02A) \\sim Ueq,
Uanis(C02L) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C02K) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C02D) \\sim Ueq, Uanis(C02M) \\sim Ueq, Uanis(C01V) \\sim Ueq,
Uanis(C03D) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01M) \\sim Ueq, Uanis(C01U) \\sim Ueq, Uanis(C015) \\sim Ueq,
Uanis(O00N) \\sim Ueq, Uanis(C023) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C028) \\sim Ueq, Uanis(C01T) \\sim Ueq, Uanis(C030) \\sim Ueq,
Uanis(C025) \\sim Ueq, Uanis(C01W) \\sim Ueq, Uanis(C031) \\sim Ueq,
Uanis(C01Q) \\sim Ueq, Uanis(C039) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(S002) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
6. Others
 Fixed Sof: Cl00(0.5) Cl1(0.5) C033(0.7) H03A(0.7) H03B(0.7) O03K(0.7)
 C040(0.5) H04C(0.5) H04D(0.5) C048(0.5) H04E(0.5) H04F(0.5) Cl2(0.5) C38(0.5)
 H38A(0.5) H38B(0.5) C53(0.5) H53A(0.5) H53B(0.5) Cl11(0.5) O3(0.3) C5(0.3)
 H5A(0.3) H5B(0.3)
7.a Secondary CH2 refined with riding coordinates:
 C019(H01A,H01B), C01C(H01C,H01D), C01K(H01E,H01F), C01V(H01G,H01H), C022(H02A,
 H02B), C02U(H02C,H02D), C033(H03A,H03B), C035(H03C,H03D), C039(H03F,H03G),
 C03B(H03O,H03P), C03D(H03R,H03S), C03P(H03T,H03U), C03S(H03V,H03W), C03X(H03J,
 H03K), C03Z(H03M,H03N), C040(H04C,H04D), C041(H04A,H04B), C048(H04E,H04F),
 C38(H38A,H38B), C53(H53A,H53B), C5(H5A,H5B)
7.b Aromatic/amide H refined with riding coordinates:
 C015(H015), C01Q(H01Q), C01X(H01X), C020(H020), C023(H023), C026(H026),
 C029(H029), C03E(H03E), C03I(H03I), C042(H042), C044(H044), C02D(H02E),
 C02G(H02G), C02L(H02L), C02M(H02M), C02P(H02P), C02R(H02R), C02T(H02T),
 C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031),
 C032(H032), C036(H036), C03A(H03), C03C(H03H), C03G(H03Y), C03L(H03L),
 C03O(H1), C03Q(H03Q), C03U(H03Z), C03W(H03X), C043(H043), C045(H045)
7.c Fitted hexagon refined as free rotating group:
 C02B(C038,C03E,C03I,C042,C044), C03T(C03N,C02F,C03F,C03H,C03V)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 -0.4581(4) 0.6273(2) -0.0511(2) 0.0464(11) Uani 1 1 d . . . . .
S002 S 0.4006(4) 0.4565(2) -0.16378(18) 0.0461(10) Uani 1 1 d . U . . .
S003 S -0.3203(4) 0.7698(2) -0.0587(2) 0.0504(12) Uani 1 1 d . . . . .
S004 S -0.2024(4) 0.5346(2) -0.0659(3) 0.0613(16) Uani 1 1 d . . . . .
S005 S -0.0627(4) 0.6772(3) -0.0733(3) 0.0617(15) Uani 1 1 d . . . . .
S006 S 0.9705(4) 0.4663(3) 0.5608(2) 0.0495(11) Uani 1 1 d . . . . .
S007 S 0.7049(4) 0.3754(2) 0.5571(2) 0.0489(11) Uani 1 1 d . . . . .
S008 S 0.0088(6) 0.8450(3) -0.1642(2) 0.0649(15) Uani 1 1 d . . . . .
S009 S 0.5722(4) 0.5128(3) 0.5821(3) 0.0625(15) Uani 1 1 d . . . . .
S00A S 0.1378(5) 0.2855(3) 0.6660(2) 0.0552(12) Uani 1 1 d . . . . .
S00B S 0.5189(5) 0.6756(3) 0.6731(2) 0.0580(13) Uani 1 1 d . . . . .
S00C S 0.8389(5) 0.6055(3) 0.5843(3) 0.0700(18) Uani 1 1 d . . . . .
O00E O 0.3694(10) 0.4594(6) 0.0441(4) 0.036(2) Uani 1 1 d . U . . .
Cl00 Cl 0.4213(12) 0.3544(5) 0.1828(4) 0.068(3) Uani 0.5 1 d . U P . .
O00G O 0.1531(10) 0.8492(6) 0.0412(4) 0.039(2) Uani 1 1 d . U . . .
O00H O 0.4837(10) 0.7346(6) 0.0834(5) 0.047(3) Uani 1 1 d . . . . .
F00I F 0.3696(12) 0.8040(7) 0.1885(6) 0.080(4) Uani 1 1 d . . . . .
N00J N 0.4788(11) 0.4340(6) -0.0226(5) 0.030(2) Uani 1 1 d . U . . .
N00K N 0.2743(12) 0.4927(6) -0.0336(5) 0.031(3) Uani 1 1 d . U . . .
N00L N 0.2793(12) 0.4922(7) -0.0831(5) 0.034(3) Uani 1 1 d . U . . .
F00M F 0.1289(11) 0.6485(5) 0.3262(5) 0.060(3) Uani 1 1 d . U . . .
O00N O 0.0425(12) 0.5746(7) 0.0550(5) 0.049(3) Uani 1 1 d . U . . .
O00O O 0.4505(13) 0.4151(7) 0.4393(6) 0.054(3) Uani 1 1 d . U . . .
F00P F 0.5211(12) 0.5592(8) 0.2242(5) 0.080(4) Uani 1 1 d . . . . .
N00Q N 0.1809(13) 0.8203(8) -0.0866(5) 0.040(3) Uani 1 1 d . U . . .
O00R O 0.1226(11) 0.3005(6) 0.4569(4) 0.040(3) Uani 1 1 d . U . . .
O00S O 0.0125(10) 0.5765(6) 0.4329(5) 0.044(3) Uani 1 1 d D U . . .
O00T O 0.3463(10) 0.6901(6) 0.4705(4) 0.036(2) Uani 1 1 d . U . . .
N1 N 0.4860(12) 0.4328(6) -0.0702(5) 0.032(3) Uani 1 1 d . U . . .
F00V F 0.1391(13) 0.7521(8) 0.1682(7) 0.095(5) Uani 1 1 d . . . . .
N00W N 0.2118(12) 0.8210(7) -0.0376(5) 0.035(3) Uani 1 1 d . U . . .
Cl1 Cl 0.2975(15) 0.1306(7) 0.2047(6) 0.097(5) Uani 0.5 1 d D U P A 1
N00Y N 0.0125(13) 0.8733(8) -0.0222(5) 0.041(3) Uani 1 1 d . U . . .
C00Z C 0.3725(14) 0.4619(9) -0.0048(5) 0.031(3) Uani 1 1 d . U . . .
F010 F -0.0450(17) 0.4120(8) 0.2847(5) 0.092(5) Uani 1 1 d . U . . .
O011 O 0.5690(14) 0.7164(9) 0.2184(6) 0.072(5) Uani 1 1 d . . . . .
F012 F 0.2928(14) 0.5045(9) 0.2011(6) 0.107(6) Uani 1 1 d . . . . .
N013 N 0.0243(12) 0.2722(7) 0.5255(5) 0.035(3) Uani 1 1 d . U . . .
N014 N 0.3335(13) 0.6551(7) 0.5980(5) 0.037(3) Uani 1 1 d . U . . .
C015 C 0.3754(15) 0.6130(8) 0.0709(6) 0.032(3) Uani 1 1 d . U . . .
H015 H 0.452041 0.585898 0.075989 0.038 Uiso 1 1 calc R U . . .
O016 O -0.0801(14) 0.5662(8) 0.3012(6) 0.064(4) Uani 1 1 d . U . . .
N017 N 0.2277(12) 0.3319(7) 0.5329(5) 0.035(3) Uani 1 1 d . U . . .
N018 N 0.4954(13) 0.7177(7) 0.5332(5) 0.036(3) Uani 1 1 d . U . . .
C019 C -0.0753(17) 0.6104(10) 0.0670(8) 0.049(4) Uani 1 1 d . U . . .
H01A H -0.055691 0.657932 0.084324 0.059 Uiso 1 1 calc R U . . .
H01B H -0.127939 0.621340 0.035867 0.059 Uiso 1 1 calc R U . . .
N01A N 0.3007(13) 0.6574(8) 0.5500(5) 0.040(3) Uani 1 1 d . U . . .
N01B N -0.0164(15) 0.8710(8) -0.0700(6) 0.047(3) Uani 1 1 d . U . . .
C01C C 0.2726(15) 0.8159(8) 0.0614(7) 0.039(4) Uani 1 1 d . U . . .
H01C H 0.293482 0.834151 0.095725 0.047 Uiso 1 1 calc R U . . .
H01D H 0.341064 0.831412 0.040940 0.047 Uiso 1 1 calc R U . . .
C01D C 0.1307(15) 0.8471(9) -0.0059(6) 0.035(3) Uani 1 1 d . U . . .
F01E F 0.3614(13) 0.5893(7) 0.3374(6) 0.085(4) Uani 1 1 d . U . . .
C01F C 0.7041(17) 0.7433(10) 0.1127(8) 0.046(4) Uani 1 1 d . U . . .
N01G N 0.2311(13) 0.3291(7) 0.5808(5) 0.039(3) Uani 1 1 d . U . . .
C01H C 0.3846(14) 0.4626(9) -0.1008(6) 0.034(3) Uani 1 1 d . U . . .
C01I C -0.1447(16) 0.5629(10) 0.0983(8) 0.048(4) Uani 1 1 d . U . . .
F01J F 0.176(2) 0.3504(8) 0.2975(7) 0.130(7) Uani 1 1 d . U . . .
C01K C 0.254(2) 0.4901(9) 0.0632(8) 0.049(4) Uani 1 1 d . U . . .
H01E H 0.244924 0.471498 0.097236 0.059 Uiso 1 1 calc R U . . .
H01F H 0.178681 0.474285 0.041593 0.059 Uiso 1 1 calc R U . . .
N01L N 0.0271(13) 0.2708(7) 0.5735(5) 0.038(3) Uani 1 1 d . U . . .
C01M C 0.2640(16) 0.7308(9) 0.0619(7) 0.039(4) Uani 1 1 d . U . . .
C01N C 0.1501(17) 0.6143(9) 0.0572(7) 0.046(4) Uani 1 1 d . U . . .
C01O C 0.3740(14) 0.6875(8) 0.5186(6) 0.030(3) Uani 1 1 d . U . . .
C01P C 0.2637(17) 0.5769(9) 0.0636(7) 0.042(4) Uani 1 1 d . U . . .
C01Q C 0.1160(16) 0.4552(10) 0.4376(6) 0.040(4) Uani 1 1 d . U . . .
H01Q H 0.038260 0.429000 0.434882 0.048 Uiso 1 1 calc R U . . .
C01R C 0.7349(15) 0.7391(9) 0.1630(7) 0.040(3) Uani 1 1 d . U . . .
N01S N 0.5287(13) 0.7160(7) 0.5797(5) 0.039(3) Uani 1 1 d . U . . .
C01T C 0.3427(16) 0.4572(10) 0.4427(6) 0.040(4) Uani 1 1 d . U . . .
C01U C 0.3767(14) 0.6915(8) 0.0709(6) 0.032(3) Uani 1 1 d . U . . .
C01V C 0.2466(18) 0.4909(9) -0.1879(7) 0.046(4) Uani 1 1 d . U . . .
H01G H 0.231592 0.474917 -0.222965 0.055 Uiso 1 1 calc R U . . .
H01H H 0.181766 0.466687 -0.169081 0.055 Uiso 1 1 calc R U . . .
C01W C 0.1187(15) 0.5342(9) 0.4401(6) 0.036(3) Uani 1 1 d . U . . .
C01X C -0.2564(18) 0.5253(10) 0.0784(8) 0.051(4) Uani 1 1 d . U . . .
H01X H -0.284065 0.530098 0.044114 0.061 Uiso 1 1 calc R U . . .
C01Y C 0.3116(16) 0.4025(8) 0.6876(7) 0.039(4) Uani 1 1 d . . . . .
C01Z C 0.1285(14) 0.3013(8) 0.5065(6) 0.032(3) Uani 1 1 d . U . . .
C020 C 0.4236(17) 0.4291(10) 0.7088(8) 0.051(5) Uani 1 1 d . . . . .
H020 H 0.484733 0.393907 0.721361 0.061 Uiso 1 1 calc R U . . .
C021 C 0.2269(18) 0.5725(11) -0.1858(7) 0.049(4) Uani 1 1 d . . . . .
C022 C 0.5632(16) 0.4531(10) 0.4251(7) 0.044(4) Uani 1 1 d . U . . .
H02A H 0.618809 0.466635 0.455005 0.053 Uiso 1 1 calc R U . . .
H02B H 0.539887 0.499011 0.406327 0.053 Uiso 1 1 calc R U . . .
C023 C 0.1535(17) 0.6932(9) 0.0541(6) 0.042(4) Uani 1 1 d . U . . .
H023 H 0.077282 0.719855 0.046529 0.050 Uiso 1 1 calc R U . . .
C025 C 0.2323(15) 0.5731(9) 0.4472(6) 0.034(3) Uani 1 1 d . U . . .
C026 C -0.3240(19) 0.4819(11) 0.1093(9) 0.056(4) Uani 1 1 d . U . . .
H026 H -0.395008 0.455408 0.094808 0.068 Uiso 1 1 calc R U . . .
C027 C 0.0606(17) 0.8454(10) -0.1036(7) 0.046(4) Uani 1 1 d . U . . .
C028 C 0.2327(15) 0.4168(8) 0.4393(6) 0.034(3) Uani 1 1 d . U . . .
C029 C 0.8959(17) 0.8294(10) 0.1509(9) 0.058(4) Uani 1 1 d . U . . .
H029 H 0.960830 0.861128 0.164861 0.069 Uiso 1 1 calc R U . . .
C02A C 0.7145(16) 0.4701(10) 0.5692(6) 0.040(4) Uani 1 1 d . U . . .
C02B C -0.2083(10) 0.5844(6) 0.4082(5) 0.047(3) Uani 1 1 d DG U . . .
C038 C -0.2520(12) 0.5855(7) 0.3582(4) 0.057(3) Uani 1 1 d DG U . . .
C03E C -0.3553(13) 0.6293(8) 0.3423(4) 0.070(4) Uani 1 1 d G U . . .
H03E H -0.385184 0.630019 0.308140 0.084 Uiso 1 1 calc R U . . .
C03I C -0.4148(11) 0.6719(8) 0.3764(7) 0.081(5) Uani 1 1 d G U . . .
H03I H -0.485393 0.701738 0.365544 0.097 Uiso 1 1 calc R U . . .
C042 C -0.3711(14) 0.6708(8) 0.4264(6) 0.085(5) Uani 1 1 d G U . . .
H042 H -0.411761 0.699871 0.449702 0.101 Uiso 1 1 calc R U . . .
C044 C -0.2678(14) 0.6270(8) 0.4423(4) 0.068(4) Uani 1 1 d G U . . .
H044 H -0.237917 0.626285 0.476457 0.082 Uiso 1 1 calc R U . . .
C02C C 0.3640(17) 0.5551(9) 0.6966(7) 0.044(4) Uani 1 1 d . . . . .
C02D C 0.2848(18) 0.7013(9) -0.1678(8) 0.049(4) Uani 1 1 d . U . . .
H02E H 0.346607 0.734955 -0.153760 0.058 Uiso 1 1 calc R U . . .
C02E C 0.171(2) 0.7276(10) -0.1884(8) 0.056(5) Uani 1 1 d . . . . .
C02G C 0.766(2) 0.7893(12) 0.0824(9) 0.063(5) Uani 1 1 d . U . . .
H02G H 0.741694 0.791991 0.047834 0.076 Uiso 1 1 calc R U . . .
C02H C 0.8283(17) 0.5094(9) 0.5712(8) 0.045(4) Uani 1 1 d . . . . .
C02I C 0.4284(19) 0.6090(14) 0.2092(8) 0.059(5) Uani 1 1 d . . . . .
C02J C 0.236(2) 0.7027(12) 0.1827(10) 0.068(6) Uani 1 1 d . . . . .
C02K C -0.3158(17) 0.6717(10) -0.0589(6) 0.042(4) Uani 1 1 d . U . . .
C02L C -0.4789(17) 0.7761(11) -0.0509(7) 0.048(4) Uani 1 1 d . U . . .
H02L H -0.520421 0.822710 -0.049611 0.057 Uiso 1 1 calc R U . . .
C02M C 0.3095(18) 0.6265(10) -0.1676(7) 0.048(4) Uani 1 1 d . U . . .
H02M H 0.390092 0.610816 -0.153667 0.058 Uiso 1 1 calc R U . . .
O02N O 0.1042(17) 0.5873(12) 0.1673(8) 0.107(6) Uani 1 1 d D U . . .
C02O C -0.2074(18) 0.6324(9) -0.0646(8) 0.047(4) Uani 1 1 d . . . . .
C02P C 0.2492(16) 0.5283(10) 0.6754(7) 0.048(4) Uani 1 1 d . . . . .
H02P H 0.187585 0.563218 0.662821 0.057 Uiso 1 1 calc R U . . .
C02Q C 0.307(2) 0.5795(15) 0.1972(11) 0.088(9) Uani 1 1 d . . . . .
C02R C 0.868(2) 0.8330(11) 0.1037(10) 0.066(5) Uani 1 1 d . U . . .
H02R H 0.914928 0.864160 0.083424 0.080 Uiso 1 1 calc R U . . .
C02S C 0.454(2) 0.6820(12) 0.2058(8) 0.065(6) Uani 1 1 d . . . . .
C02T C -0.5435(18) 0.7089(10) -0.0466(7) 0.045(4) Uani 1 1 d . U . . .
H02T H -0.630792 0.708052 -0.041378 0.054 Uiso 1 1 calc R U . . .
C02U C 0.229(2) 0.3339(10) 0.4333(9) 0.060(6) Uani 1 1 d . . . . .
H02C H 0.221531 0.321441 0.397475 0.072 Uiso 1 1 calc R U . . .
H02D H 0.308852 0.312449 0.448360 0.072 Uiso 1 1 calc R U . . .
C02V C 0.4538(16) 0.6802(8) 0.6119(6) 0.037(3) Uani 1 1 d . U . . .
C02W C 0.5420(17) 0.3742(10) 0.5584(7) 0.046(4) Uani 1 1 d . U . . .
H02W H 0.494866 0.330398 0.550448 0.055 Uiso 1 1 calc R U . . .
C02X C 0.8374(19) 0.7822(12) 0.1833(9) 0.060(5) Uani 1 1 d . U . . .
H02X H 0.865612 0.779285 0.217580 0.072 Uiso 1 1 calc R U . . .
C02Y C -0.2962(19) 0.4752(12) 0.1568(9) 0.062(5) Uani 1 1 d . U . . .
H02Y H -0.346216 0.445364 0.176537 0.074 Uiso 1 1 calc R U . . .
C02Z C 0.2207(16) 0.4562(10) 0.6717(7) 0.044(4) Uani 1 1 d . . . . .
H02Z H 0.139257 0.441059 0.658371 0.053 Uiso 1 1 calc R U . . .
C030 C 0.3457(17) 0.5356(9) 0.4493(6) 0.040(4) Uani 1 1 d . U . . .
H030 H 0.423461 0.561359 0.455017 0.048 Uiso 1 1 calc R U . . .
C031 C 0.4543(19) 0.5028(11) 0.7133(7) 0.054(5) Uani 1 1 d . U . . .
H031 H 0.535116 0.517902 0.727344 0.064 Uiso 1 1 calc R U . . .
C032 C 0.4859(19) 0.4355(11) 0.5707(8) 0.052(5) Uani 1 1 d . U . . .
H032 H 0.397297 0.436274 0.573099 0.063 Uiso 1 1 calc R U . . .
C033 C 0.4827(18) 0.4399(15) 0.3167(10) 0.052(5) Uani 0.7 1 d D U P B -1
H03A H 0.502097 0.492724 0.324129 0.063 Uiso 0.7 1 calc R U P B -1
H03B H 0.475913 0.433246 0.280194 0.063 Uiso 0.7 1 calc R U P B -1
C034 C 0.355(2) 0.7314(16) 0.1930(9) 0.070(6) Uani 1 1 d . . . . .
C035 C 0.290(2) 0.3202(10) 0.6845(8) 0.056(5) Uani 1 1 d . . . . .
H03C H 0.315832 0.299167 0.717730 0.067 Uiso 1 1 calc R U . . .
H03D H 0.348558 0.299919 0.661248 0.067 Uiso 1 1 calc R U . . .
C036 C 0.111(2) 0.6025(14) -0.2101(10) 0.071(6) Uani 1 1 d . U . . .
H036 H 0.050542 0.569239 -0.225318 0.085 Uiso 1 1 calc R U . . .
C037 C 0.1363(15) 0.2933(9) 0.6030(6) 0.038(4) Uani 1 1 d . U . . .
C039 C 0.2254(16) 0.6581(9) 0.4520(7) 0.040(4) Uani 1 1 d . U . . .
H03F H 0.198887 0.679799 0.419052 0.048 Uiso 1 1 calc R U . . .
H03G H 0.160812 0.671143 0.474943 0.048 Uiso 1 1 calc R U . . .
C03A C 1.0519(19) 0.5483(12) 0.5599(8) 0.060(5) Uani 1 1 d . . . . .
H03 H 1.137764 0.548058 0.552682 0.072 Uiso 1 1 calc R U . . .
C03B C 0.5988(16) 0.6961(11) 0.0871(8) 0.053(5) Uani 1 1 d . U . . .
H03O H 0.621053 0.682425 0.053345 0.064 Uiso 1 1 calc R U . . .
H03P H 0.589895 0.649757 0.106190 0.064 Uiso 1 1 calc R U . . .
C03C C 0.7414(18) 0.3666(10) 0.4153(8) 0.050(4) Uani 1 1 d . U . . .
H03H H 0.766923 0.374441 0.449467 0.060 Uiso 1 1 calc R U . . .
C03D C 0.155(2) 0.8119(12) -0.1906(9) 0.068(6) Uani 1 1 d . U . . .
H03R H 0.153166 0.828075 -0.225728 0.082 Uiso 1 1 calc R U . . .
H03S H 0.228714 0.835402 -0.172198 0.082 Uiso 1 1 calc R U . . .
C03G C 0.023(2) 0.5957(12) -0.0751(9) 0.064(6) Uani 1 1 d . U . . .
H03Y H 0.111119 0.597309 -0.078114 0.077 Uiso 1 1 calc R U . . .
C03J C -0.110(2) 0.5633(14) 0.1484(9) 0.072(5) Uani 1 1 d D U . . .
O03K O 0.3644(17) 0.4197(12) 0.3364(9) 0.078(6) Uani 0.7 1 d D U P B -1
C03L C 0.816(2) 0.3210(11) 0.3857(9) 0.064(5) Uani 1 1 d . U . . .
H03L H 0.891419 0.298723 0.399971 0.076 Uiso 1 1 calc R U . . .
C03M C 0.2086(19) 0.6270(12) 0.1847(8) 0.059(6) Uani 1 1 d D . . . .
C03O C 0.9942(18) 0.6142(9) 0.5696(8) 0.055(5) Uani 1 1 d . . . . .
H1 H 1.035683 0.660808 0.568379 0.066 Uiso 1 1 calc R U . . .
C03P C -0.016(2) 0.6173(16) 0.1743(12) 0.112(8) Uani 1 1 d D U . . .
H03T H -0.024862 0.667308 0.159196 0.135 Uiso 1 1 calc R U . . .
H03U H -0.028245 0.621048 0.210129 0.135 Uiso 1 1 calc R U . . .
C03Q C 0.777(2) 0.3097(13) 0.3365(10) 0.074(5) Uani 1 1 d . U . . .
H03Q H 0.828897 0.281442 0.316462 0.089 Uiso 1 1 calc R U . . .
C03R C 0.6284(17) 0.4002(11) 0.3935(8) 0.049(4) Uani 1 1 d . U . . .
C03S C 0.6798(19) 0.6826(13) 0.1970(8) 0.062(6) Uani 1 1 d . . . . .
H03V H 0.653591 0.637428 0.177869 0.075 Uiso 1 1 calc R U . . .
H03W H 0.743930 0.668193 0.223937 0.075 Uiso 1 1 calc R U . . .
C03T C 0.2795(12) 0.4692(9) 0.3166(7) 0.089(8) Uani 1 1 d DG U . . .
C03N C 0.2636(11) 0.5448(8) 0.3244(6) 0.086(8) Uani 1 1 d G U . B .
C02F C 0.1436(14) 0.5758(6) 0.3189(6) 0.056(5) Uani 1 1 d G U . B .
C03F C 0.0395(11) 0.5312(8) 0.3057(5) 0.056(5) Uani 1 1 d G U . B .
C03H C 0.0555(14) 0.4556(7) 0.2979(6) 0.075(6) Uani 1 1 d G U . B .
C03V C 0.1755(17) 0.4246(6) 0.3034(6) 0.079(7) Uani 1 1 d G U . B .
C03U C -0.039(2) 0.5270(13) -0.0720(10) 0.071(6) Uani 1 1 d . U . . .
H03Z H 0.003269 0.480669 -0.073122 0.085 Uiso 1 1 calc R U . . .
C03W C -0.185(2) 0.5150(17) 0.1792(11) 0.087(6) Uani 1 1 d . U . . .
H03X H -0.161301 0.509698 0.213691 0.105 Uiso 1 1 calc R U . . .
C03X C -0.200(2) 0.5376(11) 0.3191(8) 0.073(4) Uani 1 1 d D U . . .
H03J H -0.185431 0.487029 0.332749 0.088 Uiso 1 1 calc R U . . .
H03K H -0.264312 0.533603 0.290367 0.088 Uiso 1 1 calc R U . . .
C03Z C -0.1042(13) 0.5363(10) 0.4305(10) 0.070(4) Uani 1 1 d D U . . .
H03M H -0.122755 0.520806 0.464297 0.084 Uiso 1 1 calc R U . . .
H03N H -0.097487 0.491150 0.409943 0.084 Uiso 1 1 calc R U . . .
C040 C 0.418(3) 0.2603(18) 0.1945(12) 0.037(6) Uani 0.5 1 d D U P A .
H04C H 0.462079 0.234805 0.168441 0.044 Uiso 0.5 1 calc R U P . .
H04D H 0.467647 0.251071 0.226640 0.044 Uiso 0.5 1 calc R U P . .
C041 C 0.384(2) 0.6391(10) 0.7026(10) 0.070(7) Uani 1 1 d . . . . .
H04A H 0.395176 0.650928 0.738516 0.084 Uiso 1 1 calc R U . . .
H04B H 0.307290 0.665007 0.688485 0.084 Uiso 1 1 calc R U . . .
C043 C 0.086(2) 0.6781(15) -0.2118(10) 0.076(7) Uani 1 1 d . U . . .
H043 H 0.010864 0.695866 -0.229164 0.091 Uiso 1 1 calc R U . . .
C045 C 0.670(2) 0.3374(15) 0.3165(10) 0.077(6) Uani 1 1 d . U . . .
H045 H 0.642400 0.321743 0.283778 0.092 Uiso 1 1 calc R U . . .
C046 C 0.588(2) 0.3905(14) 0.3407(9) 0.071(5) Uani 1 1 d D U . . .
C048 C 0.294(3) 0.2250(15) 0.1968(17) 0.062(7) Uani 0.5 1 d D U P . .
H04E H 0.242301 0.236442 0.165600 0.074 Uiso 0.5 1 calc R U P A 1
H04F H 0.252408 0.247430 0.224518 0.074 Uiso 0.5 1 calc R U P A 1
Cl2 Cl 0.3346(8) 0.7799(4) 0.3175(4) 0.0464(19) Uani 0.5 1 d D U P . .
C38 C 0.219(3) 0.9034(16) 0.2993(16) 0.057(8) Uani 0.5 1 d D U P . .
H38A H 0.271392 0.904962 0.270590 0.068 Uiso 0.5 1 calc R U P . .
H38B H 0.268440 0.926587 0.327894 0.068 Uiso 0.5 1 calc R U P . .
C53 C 0.195(2) 0.8238(16) 0.3117(13) 0.047(7) Uani 0.5 1 d D U P . .
H53A H 0.139131 0.800550 0.284906 0.056 Uiso 0.5 1 calc R U P . .
H53B H 0.153801 0.820476 0.343135 0.056 Uiso 0.5 1 calc R U P . .
Cl11 Cl 0.0845(16) 0.9560(12) 0.2850(8) 0.145(8) Uani 0.5 1 d D U P . .
O3 O 0.4070(19) 0.457(2) 0.3152(17) 0.059(10) Uani 0.3 1 d D U P B 1
C5 C 0.453(3) 0.381(2) 0.3228(19) 0.038(8) Uani 0.3 1 d D U P B 1
H5A H 0.444162 0.352417 0.291309 0.046 Uiso 0.3 1 calc R U P B 1
H5B H 0.406344 0.354867 0.347918 0.046 Uiso 0.3 1 calc R U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C02K 1.740(18) . ?
S001 C02T 1.738(19) . ?
S002 C01H 1.724(16) . ?
S002 C01V 1.82(2) . ?
S003 C02K 1.768(19) . ?
S003 C02L 1.721(19) . ?
S004 C02O 1.763(18) . ?
S004 C03U 1.76(2) . ?
S005 C02O 1.770(19) . ?
S005 C03G 1.73(2) . ?
S006 C02H 1.743(19) . ?
S006 C03A 1.71(2) . ?
S007 C02A 1.738(18) . ?
S007 C02W 1.736(19) . ?
S008 C027 1.68(2) . ?
S008 C03D 1.86(2) . ?
S009 C02A 1.758(18) . ?
S009 C032 1.68(2) . ?
S00A C035 1.77(2) . ?
S00A C037 1.705(18) . ?
S00B C02V 1.739(17) . ?
S00B C041 1.82(3) . ?
S00C C02H 1.769(17) . ?
S00C C03O 1.74(2) . ?
O00E C00Z 1.322(17) . ?
O00E C01K 1.48(2) . ?
Cl00 C040 1.73(3) . ?
O00G C01C 1.468(18) . ?
O00G C01D 1.276(18) . ?
O00H C01U 1.396(18) . ?
O00H C03B 1.403(19) . ?
F00I C034 1.32(3) . ?
N00J N1 1.292(18) . ?
N00J C00Z 1.361(18) . ?
N00K N00L 1.342(18) . ?
N00K C00Z 1.367(19) . ?
N00L C01H 1.363(19) . ?
F00M C02F 1.334(14) . ?
O00N C019 1.47(2) . ?
O00N C01N 1.35(2) . ?
O00O C01T 1.38(2) . ?
O00O C022 1.46(2) . ?
F00P C02I 1.37(3) . ?
N00Q N00W 1.337(19) . ?
N00Q C027 1.40(2) . ?
O00R C01Z 1.335(18) . ?
O00R C02U 1.470(19) . ?
O00S C01W 1.364(19) . ?
O00S C03Z 1.434(12) . ?
O00T C01O 1.306(18) . ?
O00T C039 1.46(2) . ?
N1 C01H 1.410(19) . ?
F00V C02J 1.39(3) . ?
N00W C01D 1.348(19) . ?
Cl1 C048 1.71(2) . ?
N00Y N01B 1.30(2) . ?
N00Y C01D 1.38(2) . ?
F010 C03H 1.351(17) . ?
O011 C02S 1.38(2) . ?
O011 C03S 1.49(2) . ?
F012 C02Q 1.36(3) . ?
N013 N01L 1.292(18) . ?
N013 C01Z 1.365(19) . ?
N014 N01A 1.315(19) . ?
N014 C02V 1.38(2) . ?
C015 H015 0.9500 . ?
C015 C01P 1.35(2) . ?
C015 C01U 1.41(2) . ?
O016 C03F 1.416(18) . ?
O016 C03X 1.50(2) . ?
N017 N01G 1.290(19) . ?
N017 C01Z 1.342(19) . ?
N018 C01O 1.426(19) . ?
N018 N01S 1.275(19) . ?
C019 H01A 0.9900 . ?
C019 H01B 0.9900 . ?
C019 C01I 1.45(2) . ?
N01A C01O 1.316(19) . ?
N01B C027 1.35(2) . ?
C01C H01C 0.9900 . ?
C01C H01D 0.9900 . ?
C01C C01M 1.54(2) . ?
F01E C03N 1.337(17) . ?
C01F C01R 1.37(3) . ?
C01F C02G 1.37(3) . ?
C01F C03B 1.53(3) . ?
N01G C037 1.37(2) . ?
C01I C01X 1.43(3) . ?
C01I C03J 1.37(3) . ?
F01J C03V 1.347(17) . ?
C01K H01E 0.9900 . ?
C01K H01F 0.9900 . ?
C01K C01P 1.57(2) . ?
N01L C037 1.41(2) . ?
C01M C01U 1.40(2) . ?
C01M C023 1.36(2) . ?
C01N C01P 1.38(3) . ?
C01N C023 1.42(2) . ?
C01Q H01Q 0.9500 . ?
C01Q C01W 1.42(2) . ?
C01Q C028 1.42(2) . ?
C01R C02X 1.41(3) . ?
C01R C03S 1.52(3) . ?
N01S C02V 1.39(2) . ?
C01T C028 1.37(2) . ?
C01T C030 1.42(2) . ?
C01V H01G 0.9900 . ?
C01V H01H 0.9900 . ?
C01V C021 1.49(3) . ?
C01W C025 1.40(2) . ?
C01X H01X 0.9500 . ?
C01X C026 1.39(3) . ?
C01Y C020 1.37(3) . ?
C01Y C02Z 1.41(2) . ?
C01Y C035 1.50(2) . ?
C020 H020 0.9500 . ?
C020 C031 1.37(3) . ?
C021 C02M 1.37(3) . ?
C021 C036 1.45(3) . ?
C022 H02A 0.9900 . ?
C022 H02B 0.9900 . ?
C022 C03R 1.49(2) . ?
C023 H023 0.9500 . ?
C025 C030 1.38(2) . ?
C025 C039 1.54(2) . ?
C026 H026 0.9500 . ?
C026 C02Y 1.30(3) . ?
C028 C02U 1.50(2) . ?
C029 H029 0.9500 . ?
C029 C02R 1.28(3) . ?
C029 C02X 1.40(3) . ?
C02A C02H 1.40(2) . ?
C02B C038 1.3900 . ?
C02B C044 1.3900 . ?
C02B C03Z 1.492(12) . ?
C038 C03E 1.3900 . ?
C038 C03X 1.503(12) . ?
C03E H03E 0.9500 . ?
C03E C03I 1.3900 . ?
C03I H03I 0.9500 . ?
C03I C042 1.3900 . ?
C042 H042 0.9500 . ?
C042 C044 1.3900 . ?
C044 H044 0.9500 . ?
C02C C02P 1.39(2) . ?
C02C C031 1.39(3) . ?
C02C C041 1.54(2) . ?
C02D H02E 0.9500 . ?
C02D C02E 1.37(3) . ?
C02D C02M 1.37(2) . ?
C02E C03D 1.53(3) . ?
C02E C043 1.38(3) . ?
C02G H02G 0.9500 . ?
C02G C02R 1.42(3) . ?
C02I C02Q 1.41(3) . ?
C02I C02S 1.35(3) . ?
C02J C034 1.38(3) . ?
C02J C03M 1.39(3) . ?
C02K C02O 1.37(2) . ?
C02L H02L 0.9500 . ?
C02L C02T 1.40(3) . ?
C02M H02M 0.9500 . ?
O02N C03M 1.370(18) . ?
O02N C03P 1.411(14) . ?
C02P H02P 0.9500 . ?
C02P C02Z 1.34(3) . ?
C02Q C03M 1.37(3) . ?
C02R H02R 0.9500 . ?
C02S C034 1.40(4) . ?
C02T H02T 0.9500 . ?
C02U H02C 0.9900 . ?
C02U H02D 0.9900 . ?
C02W H02W 0.9500 . ?
C02W C032 1.31(3) . ?
C02X H02X 0.9500 . ?
C02Y H02Y 0.9500 . ?
C02Y C03W 1.47(3) . ?
C02Z H02Z 0.9500 . ?
C030 H030 0.9500 . ?
C031 H031 0.9500 . ?
C032 H032 0.9500 . ?
C033 H03A 0.9900 . ?
C033 H03B 0.9900 . ?
C033 O03K 1.452(13) . ?
C033 C046 1.533(14) . ?
C033 O3 0.86(3) . ?
C033 C5 1.12(5) . ?
C035 H03C 0.9900 . ?
C035 H03D 0.9900 . ?
C036 H036 0.9500 . ?
C036 C043 1.39(3) . ?
C039 H03F 0.9900 . ?
C039 H03G 0.9900 . ?
C03A H03 0.9500 . ?
C03A C03O 1.37(3) . ?
C03B H03O 0.9900 . ?
C03B H03P 0.9900 . ?
C03C H03H 0.9500 . ?
C03C C03L 1.43(3) . ?
C03C C03R 1.43(3) . ?
C03D H03R 0.9900 . ?
C03D H03S 0.9900 . ?
C03G H03Y 0.9500 . ?
C03G C03U 1.41(3) . ?
C03J C03P 1.524(14) . ?
C03J C03W 1.48(3) . ?
O03K C03T 1.348(13) . ?
O03K O3 1.01(4) . ?
O03K C5 1.25(4) . ?
C03L H03L 0.9500 . ?
C03L C03Q 1.37(3) . ?
C03O H1 0.9500 . ?
C03P H03T 0.9900 . ?
C03P H03U 0.9900 . ?
C03Q H03Q 0.9500 . ?
C03Q C045 1.32(3) . ?
C03R C046 1.46(3) . ?
C03S H03V 0.9900 . ?
C03S H03W 0.9900 . ?
C03T C03N 1.3900 . ?
C03T C03V 1.3900 . ?
C03T O3 1.378(14) . ?
C03N C02F 1.3900 . ?
C02F C03F 1.3900 . ?
C03F C03H 1.3900 . ?
C03H C03V 1.3900 . ?
C03U H03Z 0.9500 . ?
C03W H03X 0.9500 . ?
C03X H03J 0.9900 . ?
C03X H03K 0.9900 . ?
C03Z H03M 0.9900 . ?
C03Z H03N 0.9900 . ?
C040 H04C 0.9900 . ?
C040 H04D 0.9900 . ?
C040 C048 1.47(3) . ?
C041 H04A 0.9900 . ?
C041 H04B 0.9900 . ?
C043 H043 0.9500 . ?
C045 H045 0.9500 . ?
C045 C046 1.48(3) . ?
C046 C5 1.490(14) . ?
C048 H04E 0.9900 . ?
C048 H04F 0.9900 . ?
Cl2 C53 1.68(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C53 1.50(2) . ?
C38 Cl11 1.73(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
O3 C5 1.457(14) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?

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
C02T S001 C02K 94.9(9) . . ?
C01H S002 C01V 99.8(8) . . ?
C02L S003 C02K 95.4(9) . . ?
C02O S004 C03U 96.4(10) . . ?
C03G S005 C02O 94.7(10) . . ?
C03A S006 C02H 93.7(10) . . ?
C02W S007 C02A 93.0(9) . . ?
C027 S008 C03D 99.1(10) . . ?
C032 S009 C02A 93.9(9) . . ?
C037 S00A C035 100.7(10) . . ?
C02V S00B C041 99.6(10) . . ?
C03O S00C C02H 95.1(9) . . ?
C00Z O00E C01K 115.1(13) . . ?
C01D O00G C01C 116.3(13) . . ?
C01U O00H C03B 115.6(13) . . ?
N1 N00J C00Z 118.5(12) . . ?
N00L N00K C00Z 118.2(12) . . ?
N00K N00L C01H 117.0(13) . . ?
C01N O00N C019 119.6(13) . . ?
C01T O00O C022 117.5(13) . . ?
N00W N00Q C027 117.7(14) . . ?
C01Z O00R C02U 117.1(14) . . ?
C01W O00S C03Z 115.3(12) . . ?
C01O O00T C039 116.5(12) . . ?
N00J N1 C01H 118.1(12) . . ?
N00Q N00W C01D 120.8(14) . . ?
N01B N00Y C01D 116.0(14) . . ?
O00E C00Z N00J 115.5(13) . . ?
O00E C00Z N00K 120.0(13) . . ?
N00J C00Z N00K 124.5(13) . . ?
C02S O011 C03S 115.6(17) . . ?
N01L N013 C01Z 115.6(13) . . ?
N01A N014 C02V 114.9(13) . . ?
C01P C015 H015 120.4 . . ?
C01P C015 C01U 119.2(15) . . ?
C01U C015 H015 120.4 . . ?
C03F O016 C03X 127.2(16) . . ?
N01G N017 C01Z 118.1(13) . . ?
N01S N018 C01O 115.8(13) . . ?
O00N C019 H01A 109.5 . . ?
O00N C019 H01B 109.5 . . ?
H01A C019 H01B 108.1 . . ?
C01I C019 O00N 110.8(15) . . ?
C01I C019 H01A 109.5 . . ?
C01I C019 H01B 109.5 . . ?
N014 N01A C01O 121.7(14) . . ?
N00Y N01B C027 124.7(16) . . ?
O00G C01C H01C 109.4 . . ?
O00G C01C H01D 109.4 . . ?
O00G C01C C01M 111.1(13) . . ?
H01C C01C H01D 108.0 . . ?
C01M C01C H01C 109.4 . . ?
C01M C01C H01D 109.4 . . ?
O00G C01D N00W 124.4(15) . . ?
O00G C01D N00Y 113.4(14) . . ?
N00W C01D N00Y 122.2(14) . . ?
C01R C01F C02G 122.3(19) . . ?
C01R C01F C03B 121.6(17) . . ?
C02G C01F C03B 116(2) . . ?
N017 N01G C037 119.6(14) . . ?
N00L C01H S002 121.5(12) . . ?
N00L C01H N1 123.6(13) . . ?
N1 C01H S002 114.8(11) . . ?
C01X C01I C019 120.5(19) . . ?
C03J C01I C019 117.7(18) . . ?
C03J C01I C01X 121.2(18) . . ?
O00E C01K H01E 110.0 . . ?
O00E C01K H01F 110.0 . . ?
O00E C01K C01P 108.5(14) . . ?
H01E C01K H01F 108.4 . . ?
C01P C01K H01E 110.0 . . ?
C01P C01K H01F 110.0 . . ?
N013 N01L C037 120.6(13) . . ?
C01U C01M C01C 117.2(14) . . ?
C023 C01M C01C 123.2(16) . . ?
C023 C01M C01U 119.6(16) . . ?
O00N C01N C01P 118.5(15) . . ?
O00N C01N C023 123.6(16) . . ?
C01P C01N C023 117.9(16) . . ?
O00T C01O N018 112.8(12) . . ?
O00T C01O N01A 123.8(14) . . ?
N01A C01O N018 123.3(14) . . ?
C015 C01P C01K 122.5(16) . . ?
C015 C01P C01N 122.1(15) . . ?
C01N C01P C01K 115.3(16) . . ?
C01W C01Q H01Q 120.9 . . ?
C028 C01Q H01Q 120.9 . . ?
C028 C01Q C01W 118.1(15) . . ?
C01F C01R C02X 117.9(17) . . ?
C01F C01R C03S 124.2(17) . . ?
C02X C01R C03S 117.2(18) . . ?
N018 N01S C02V 119.9(14) . . ?
O00O C01T C030 122.9(15) . . ?
C028 C01T O00O 114.2(15) . . ?
C028 C01T C030 122.9(16) . . ?
O00H C01U C015 124.3(14) . . ?
O00H C01U C01M 115.6(13) . . ?
C01M C01U C015 119.9(14) . . ?
S002 C01V H01G 108.1 . . ?
S002 C01V H01H 108.1 . . ?
H01G C01V H01H 107.3 . . ?
C021 C01V S002 116.7(13) . . ?
C021 C01V H01G 108.1 . . ?
C021 C01V H01H 108.1 . . ?
O00S C01W C01Q 122.6(15) . . ?
O00S C01W C025 115.8(14) . . ?
C025 C01W C01Q 121.5(15) . . ?
C01I C01X H01X 120.2 . . ?
C026 C01X C01I 120(2) . . ?
C026 C01X H01X 120.2 . . ?
C020 C01Y C02Z 116.1(15) . . ?
C020 C01Y C035 119.6(16) . . ?
C02Z C01Y C035 124.3(16) . . ?
O00R C01Z N013 113.6(13) . . ?
O00R C01Z N017 120.4(13) . . ?
N017 C01Z N013 125.8(14) . . ?
C01Y C020 H020 117.6 . . ?
C01Y C020 C031 124.8(17) . . ?
C031 C020 H020 117.6 . . ?
C02M C021 C01V 128.7(18) . . ?
C02M C021 C036 113.0(19) . . ?
C036 C021 C01V 118.0(18) . . ?
O00O C022 H02A 110.5 . . ?
O00O C022 H02B 110.5 . . ?
O00O C022 C03R 106.3(14) . . ?
H02A C022 H02B 108.7 . . ?
C03R C022 H02A 110.5 . . ?
C03R C022 H02B 110.5 . . ?
C01M C023 C01N 121.0(18) . . ?
C01M C023 H023 119.5 . . ?
C01N C023 H023 119.5 . . ?
C01W C025 C039 117.7(15) . . ?
C030 C025 C01W 120.2(15) . . ?
C030 C025 C039 122.1(15) . . ?
C01X C026 H026 118.0 . . ?
C02Y C026 C01X 124(2) . . ?
C02Y C026 H026 118.0 . . ?
N00Q C027 S008 122.3(13) . . ?
N01B C027 S008 119.1(15) . . ?
N01B C027 N00Q 118.6(16) . . ?
C01Q C028 C02U 117.7(16) . . ?
C01T C028 C01Q 118.8(15) . . ?
C01T C028 C02U 123.3(15) . . ?
C02R C029 H029 117.5 . . ?
C02R C029 C02X 125(2) . . ?
C02X C029 H029 117.5 . . ?
S007 C02A S009 115.4(9) . . ?
C02H C02A S007 122.7(14) . . ?
C02H C02A S009 121.9(14) . . ?
C038 C02B C044 120.0 . . ?
C038 C02B C03Z 125.2(14) . . ?
C044 C02B C03Z 114.7(14) . . ?
C02B C038 C03E 120.0 . . ?
C02B C038 C03X 124.1(15) . . ?
C03E C038 C03X 115.7(15) . . ?
C038 C03E H03E 120.0 . . ?
C038 C03E C03I 120.0 . . ?
C03I C03E H03E 120.0 . . ?
C03E C03I H03I 120.0 . . ?
C03E C03I C042 120.0 . . ?
C042 C03I H03I 120.0 . . ?
C03I C042 H042 120.0 . . ?
C044 C042 C03I 120.0 . . ?
C044 C042 H042 120.0 . . ?
C02B C044 H044 120.0 . . ?
C042 C044 C02B 120.0 . . ?
C042 C044 H044 120.0 . . ?
C02P C02C C031 117.2(16) . . ?
C02P C02C C041 119.8(17) . . ?
C031 C02C C041 123.0(18) . . ?
C02E C02D H02E 119.9 . . ?
C02M C02D H02E 119.9 . . ?
C02M C02D C02E 120.2(18) . . ?
C02D C02E C03D 117(2) . . ?
C02D C02E C043 118.7(19) . . ?
C043 C02E C03D 124(2) . . ?
C01F C02G H02G 120.5 . . ?
C01F C02G C02R 119(2) . . ?
C02R C02G H02G 120.5 . . ?
S006 C02H S00C 115.2(10) . . ?
C02A C02H S006 121.9(13) . . ?
C02A C02H S00C 122.9(14) . . ?
F00P C02I C02Q 117(2) . . ?
C02S C02I F00P 121(2) . . ?
C02S C02I C02Q 123(2) . . ?
F00V C02J C03M 119.0(18) . . ?
C034 C02J F00V 117.7(19) . . ?
C034 C02J C03M 123(2) . . ?
S001 C02K S003 115.7(10) . . ?
C02O C02K S001 121.6(14) . . ?
C02O C02K S003 122.7(13) . . ?
S003 C02L H02L 121.8 . . ?
C02T C02L S003 116.5(14) . . ?
C02T C02L H02L 121.8 . . ?
C021 C02M H02M 117.4 . . ?
C02D C02M C021 125.2(19) . . ?
C02D C02M H02M 117.4 . . ?
C03M O02N C03P 118(2) . . ?
S004 C02O S005 115.1(10) . . ?
C02K C02O S004 123.0(14) . . ?
C02K C02O S005 121.8(13) . . ?
C02C C02P H02P 118.2 . . ?
C02Z C02P C02C 123.6(16) . . ?
C02Z C02P H02P 118.2 . . ?
F012 C02Q C02I 117(2) . . ?
F012 C02Q C03M 124(2) . . ?
C03M C02Q C02I 119(2) . . ?
C029 C02R C02G 118(2) . . ?
C029 C02R H02R 120.8 . . ?
C02G C02R H02R 120.8 . . ?
O011 C02S C034 114(2) . . ?
C02I C02S O011 127(2) . . ?
C02I C02S C034 119(2) . . ?
S001 C02T H02T 121.3 . . ?
C02L C02T S001 117.5(14) . . ?
C02L C02T H02T 121.3 . . ?
O00R C02U C028 112.0(14) . . ?
O00R C02U H02C 109.2 . . ?
O00R C02U H02D 109.2 . . ?
C028 C02U H02C 109.2 . . ?
C028 C02U H02D 109.2 . . ?
H02C C02U H02D 107.9 . . ?
N014 C02V S00B 122.0(12) . . ?
N014 C02V N01S 123.5(15) . . ?
N01S C02V S00B 114.3(12) . . ?
S007 C02W H02W 121.0 . . ?
C032 C02W S007 118.1(15) . . ?
C032 C02W H02W 121.0 . . ?
C01R C02X H02X 121.3 . . ?
C029 C02X C01R 117(2) . . ?
C029 C02X H02X 121.3 . . ?
C026 C02Y H02Y 121.0 . . ?
C026 C02Y C03W 118(2) . . ?
C03W C02Y H02Y 121.0 . . ?
C01Y C02Z H02Z 120.0 . . ?
C02P C02Z C01Y 120.0(16) . . ?
C02P C02Z H02Z 120.0 . . ?
C01T C030 H030 121.0 . . ?
C025 C030 C01T 118.1(16) . . ?
C025 C030 H030 121.0 . . ?
C020 C031 C02C 118.3(18) . . ?
C020 C031 H031 120.9 . . ?
C02C C031 H031 120.9 . . ?
S009 C032 H032 120.3 . . ?
C02W C032 S009 119.4(16) . . ?
C02W C032 H032 120.3 . . ?
H03A C033 H03B 108.3 . . ?
O03K C033 H03A 109.9 . . ?
O03K C033 H03B 109.9 . . ?
O03K C033 C046 109.1(17) . . ?
C046 C033 H03A 109.9 . . ?
C046 C033 H03B 109.9 . . ?
O3 C033 H03A 81.5 . . ?
O3 C033 H03B 90.2 . . ?
O3 C033 O03K 43(3) . . ?
O3 C033 C046 151(4) . . ?
O3 C033 C5 94(3) . . ?
C5 C033 H03A 159.2 . . ?
C5 C033 H03B 91.8 . . ?
C5 C033 O03K 56(2) . . ?
C5 C033 C046 66.1(12) . . ?
F00I C034 C02J 118(2) . . ?
F00I C034 C02S 124(2) . . ?
C02J C034 C02S 118(2) . . ?
S00A C035 H03C 107.4 . . ?
S00A C035 H03D 107.4 . . ?
C01Y C035 S00A 119.8(14) . . ?
C01Y C035 H03C 107.4 . . ?
C01Y C035 H03D 107.4 . . ?
H03C C035 H03D 106.9 . . ?
C021 C036 H036 118.8 . . ?
C043 C036 C021 122(2) . . ?
C043 C036 H036 118.8 . . ?
N01G C037 S00A 121.8(13) . . ?
N01G C037 N01L 119.2(15) . . ?
N01L C037 S00A 118.5(12) . . ?
O00T C039 C025 112.0(13) . . ?
O00T C039 H03F 109.2 . . ?
O00T C039 H03G 109.2 . . ?
C025 C039 H03F 109.2 . . ?
C025 C039 H03G 109.2 . . ?
H03F C039 H03G 107.9 . . ?
S006 C03A H03 119.7 . . ?
C03O C03A S006 120.6(16) . . ?
C03O C03A H03 119.7 . . ?
O00H C03B C01F 111.1(14) . . ?
O00H C03B H03O 109.4 . . ?
O00H C03B H03P 109.4 . . ?
C01F C03B H03O 109.4 . . ?
C01F C03B H03P 109.4 . . ?
H03O C03B H03P 108.0 . . ?
C03L C03C H03H 120.0 . . ?
C03R C03C H03H 120.0 . . ?
C03R C03C C03L 120(2) . . ?
S008 C03D H03R 108.9 . . ?
S008 C03D H03S 108.9 . . ?
C02E C03D S008 113.4(17) . . ?
C02E C03D H03R 108.9 . . ?
C02E C03D H03S 108.9 . . ?
H03R C03D H03S 107.7 . . ?
S005 C03G H03Y 120.2 . . ?
C03U C03G S005 119.6(17) . . ?
C03U C03G H03Y 120.2 . . ?
C01I C03J C03P 125(2) . . ?
C01I C03J C03W 116(2) . . ?
C03W C03J C03P 119(2) . . ?
C03T O03K C033 105.1(16) . . ?
O3 O03K C033 35.3(16) . . ?
O3 O03K C03T 69.9(14) . . ?
O3 O03K C5 80(2) . . ?
C5 O03K C033 48(2) . . ?
C5 O03K C03T 138(3) . . ?
C03C C03L H03L 120.3 . . ?
C03Q C03L C03C 119(2) . . ?
C03Q C03L H03L 120.3 . . ?
O02N C03M C02J 131(2) . . ?
C02Q C03M C02J 117.7(18) . . ?
C02Q C03M O02N 110(2) . . ?
S00C C03O H1 122.8 . . ?
C03A C03O S00C 114.4(14) . . ?
C03A C03O H1 122.8 . . ?
O02N C03P C03J 105.3(18) . . ?
O02N C03P H03T 110.7 . . ?
O02N C03P H03U 110.7 . . ?
C03J C03P H03T 110.7 . . ?
C03J C03P H03U 110.7 . . ?
H03T C03P H03U 108.8 . . ?
C03L C03Q H03Q 119.4 . . ?
C045 C03Q C03L 121(2) . . ?
C045 C03Q H03Q 119.4 . . ?
C03C C03R C022 116.8(18) . . ?
C03C C03R C046 121.2(18) . . ?
C046 C03R C022 121.5(17) . . ?
O011 C03S C01R 108.6(18) . . ?
O011 C03S H03V 110.0 . . ?
O011 C03S H03W 110.0 . . ?
C01R C03S H03V 110.0 . . ?
C01R C03S H03W 110.0 . . ?
H03V C03S H03W 108.4 . . ?
O03K C03T C03N 132.4(16) . . ?
O03K C03T C03V 102.3(15) . . ?
O03K C03T O3 43.4(18) . . ?
C03N C03T C03V 120.0 . . ?
O3 C03T C03N 107(2) . . ?
O3 C03T C03V 131(2) . . ?
F01E C03N C03T 121.7(12) . . ?
F01E C03N C02F 118.3(12) . . ?
C03T C03N C02F 120.0 . . ?
F00M C02F C03N 119.7(11) . . ?
F00M C02F C03F 120.3(11) . . ?
C03N C02F C03F 120.0 . . ?
C02F C03F O016 117.1(11) . . ?
C03H C03F O016 122.9(11) . . ?
C03H C03F C02F 120.0 . . ?
F010 C03H C03F 120.4(13) . . ?
F010 C03H C03V 119.6(13) . . ?
C03F C03H C03V 120.0 . . ?
F01J C03V C03T 126.4(15) . . ?
F01J C03V C03H 113.5(15) . . ?
C03H C03V C03T 120.0 . . ?
S004 C03U H03Z 123.0 . . ?
C03G C03U S004 114.0(16) . . ?
C03G C03U H03Z 123.0 . . ?
C02Y C03W C03J 121(2) . . ?
C02Y C03W H03X 119.7 . . ?
C03J C03W H03X 119.7 . . ?
O016 C03X C038 113.6(14) . . ?
O016 C03X H03J 108.8 . . ?
O016 C03X H03K 108.8 . . ?
C038 C03X H03J 108.8 . . ?
C038 C03X H03K 108.8 . . ?
H03J C03X H03K 107.7 . . ?
O00S C03Z C02B 109.6(12) . . ?
O00S C03Z H03M 109.7 . . ?
O00S C03Z H03N 109.7 . . ?
C02B C03Z H03M 109.7 . . ?
C02B C03Z H03N 109.7 . . ?
H03M C03Z H03N 108.2 . . ?
Cl00 C040 H04C 107.9 . . ?
Cl00 C040 H04D 107.9 . . ?
H04C C040 H04D 107.2 . . ?
C048 C040 Cl00 118(2) . . ?
C048 C040 H04C 107.9 . . ?
C048 C040 H04D 107.9 . . ?
S00B C041 H04A 108.6 . . ?
S00B C041 H04B 108.6 . . ?
C02C C041 S00B 114.7(15) . . ?
C02C C041 H04A 108.6 . . ?
C02C C041 H04B 108.6 . . ?
H04A C041 H04B 107.6 . . ?
C02E C043 C036 120(2) . . ?
C02E C043 H043 119.9 . . ?
C036 C043 H043 119.9 . . ?
C03Q C045 H045 117.1 . . ?
C03Q C045 C046 126(2) . . ?
C046 C045 H045 117.1 . . ?
C03R C046 C033 119(2) . . ?
C03R C046 C045 111.8(19) . . ?
C03R C046 C5 122(3) . . ?
C045 C046 C033 129(2) . . ?
C045 C046 C5 112(2) . . ?
C5 C046 C033 43.7(19) . . ?
Cl1 C048 H04E 108.4 . . ?
Cl1 C048 H04F 108.4 . . ?
C040 C048 Cl1 115(3) . . ?
C040 C048 H04E 108.4 . . ?
C040 C048 H04F 108.4 . . ?
H04E C048 H04F 107.5 . . ?
H38A C38 H38B 107.5 . . ?
C53 C38 H38A 108.5 . . ?
C53 C38 H38B 108.5 . . ?
C53 C38 Cl11 115(2) . . ?
Cl11 C38 H38A 108.5 . . ?
Cl11 C38 H38B 108.5 . . ?
Cl2 C53 H53A 110.1 . . ?
Cl2 C53 H53B 110.1 . . ?
C38 C53 Cl2 107.9(19) . . ?
C38 C53 H53A 110.1 . . ?
C38 C53 H53B 110.1 . . ?
H53A C53 H53B 108.4 . . ?
C033 O3 O03K 102(4) . . ?
C033 O3 C03T 168(5) . . ?
C033 O3 C5 50(3) . . ?
O03K O3 C03T 66.7(13) . . ?
O03K O3 C5 58(3) . . ?
C03T O3 C5 118(3) . . ?
C033 C5 O03K 75(2) . . ?
C033 C5 C046 70.2(14) . . ?
C033 C5 O3 36.0(13) . . ?
C033 C5 H5A 111.9 . . ?
C033 C5 H5B 135.2 . . ?
O03K C5 C046 125(3) . . ?
O03K C5 O3 43(2) . . ?
O03K C5 H5A 121.4 . . ?
O03K C5 H5B 68.4 . . ?
C046 C5 H5A 111.0 . . ?
C046 C5 H5B 111.0 . . ?
O3 C5 C046 104(2) . . ?
O3 C5 H5A 111.0 . . ?
O3 C5 H5B 111.0 . . ?
H5A C5 H5B 109.0 . . ?

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
S001 C02K C02O S004 1(2) . . . . ?
S001 C02K C02O S005 179.2(11) . . . . ?
S002 C01V C021 C02M -1(3) . . . . ?
S002 C01V C021 C036 172.7(16) . . . . ?
S003 C02K C02O S004 -178.9(11) . . . . ?
S003 C02K C02O S005 -1(2) . . . . ?
S003 C02L C02T S001 -2(2) . . . . ?
S005 C03G C03U S004 -1(3) . . . . ?
S006 C03A C03O S00C 2(3) . . . . ?
S007 C02A C02H S006 1(2) . . . . ?
S007 C02A C02H S00C -179.1(11) . . . . ?
S007 C02W C032 S009 3(2) . . . . ?
S009 C02A C02H S006 177.4(11) . . . . ?
S009 C02A C02H S00C -2(2) . . . . ?
O00E C01K C01P C015 -31(2) . . . . ?
O00E C01K C01P C01N 150.6(16) . . . . ?
Cl00 C040 C048 Cl1 176(2) . . . . ?
O00G C01C C01M C01U 167.9(14) . . . . ?
O00G C01C C01M C023 -12(3) . . . . ?
N00J N1 C01H S002 -178.4(10) . . . . ?
N00J N1 C01H N00L 0(2) . . . . ?
N00K N00L C01H S002 178.3(11) . . . . ?
N00K N00L C01H N1 0(2) . . . . ?
N00L N00K C00Z O00E -178.1(12) . . . . ?
N00L N00K C00Z N00J 4(2) . . . . ?
F00M C02F C03F O016 -0.9(16) . . . . ?
F00M C02F C03F C03H 179.7(15) . . . . ?
O00N C019 C01I C01X -106(2) . . . . ?
O00N C019 C01I C03J 82(2) . . . . ?
O00N C01N C01P C015 -173.6(17) . . . . ?
O00N C01N C01P C01K 5(3) . . . . ?
O00N C01N C023 C01M 172.9(17) . . . . ?
O00O C01T C028 C01Q -174.2(15) . . . . ?
O00O C01T C028 C02U 1(3) . . . . ?
O00O C01T C030 C025 173.7(16) . . . . ?
O00O C022 C03R C03C -106.7(18) . . . . ?
O00O C022 C03R C046 81(2) . . . . ?
F00P C02I C02Q F012 -1(4) . . . . ?
F00P C02I C02Q C03M 176(2) . . . . ?
F00P C02I C02S O011 -3(4) . . . . ?
F00P C02I C02S C034 -176(2) . . . . ?
N00Q N00W C01D O00G 179.6(14) . . . . ?
N00Q N00W C01D N00Y 1(2) . . . . ?
O00S C01W C025 C030 -172.8(15) . . . . ?
O00S C01W C025 C039 7(2) . . . . ?
N1 N00J C00Z O00E 177.9(12) . . . . ?
N1 N00J C00Z N00K -4(2) . . . . ?
F00V C02J C034 F00I 0(4) . . . . ?
F00V C02J C034 C02S -178(2) . . . . ?
F00V C02J C03M O02N 12(4) . . . . ?
F00V C02J C03M C02Q 178(2) . . . . ?
N00W N00Q C027 S008 -178.2(12) . . . . ?
N00W N00Q C027 N01B 2(2) . . . . ?
N00Y N01B C027 S008 179.2(13) . . . . ?
N00Y N01B C027 N00Q -1(3) . . . . ?
C00Z O00E C01K C01P -78.7(18) . . . . ?
C00Z N00J N1 C01H 1.9(19) . . . . ?
C00Z N00K N00L C01H -1.8(19) . . . . ?
F010 C03H C03V F01J -4.1(17) . . . . ?
F010 C03H C03V C03T 179.5(16) . . . . ?
O011 C02S C034 F00I 6(3) . . . . ?
O011 C02S C034 C02J -176(2) . . . . ?
F012 C02Q C03M C02J 179(3) . . . . ?
F012 C02Q C03M O02N -12(4) . . . . ?
N013 N01L C037 S00A -176.4(11) . . . . ?
N013 N01L C037 N01G 12(2) . . . . ?
N014 N01A C01O O00T 179.0(14) . . . . ?
N014 N01A C01O N018 2(2) . . . . ?
O016 C03F C03H F010 1.1(17) . . . . ?
O016 C03F C03H C03V -179.4(15) . . . . ?
N017 N01G C037 S00A 178.1(12) . . . . ?
N017 N01G C037 N01L -10(2) . . . . ?
N018 N01S C02V S00B 174.5(12) . . . . ?
N018 N01S C02V N014 -10(2) . . . . ?
C019 O00N C01N C01P 157.1(17) . . . . ?
C019 O00N C01N C023 -22(3) . . . . ?
C019 C01I C01X C026 -178.0(18) . . . . ?
C019 C01I C03J C03P 8(3) . . . . ?
C019 C01I C03J C03W 179(2) . . . . ?
N01A N014 C02V S00B -175.4(12) . . . . ?
N01A N014 C02V N01S 10(2) . . . . ?
N01B N00Y C01D O00G -178.6(14) . . . . ?
N01B N00Y C01D N00W 0(2) . . . . ?
C01C O00G C01D N00W -4(2) . . . . ?
C01C O00G C01D N00Y 174.6(13) . . . . ?
C01C C01M C01U O00H 6(2) . . . . ?
C01C C01M C01U C015 -178.8(15) . . . . ?
C01C C01M C023 C01N -177.0(17) . . . . ?
C01D O00G C01C C01M -77.1(18) . . . . ?
C01D N00Y N01B C027 0(2) . . . . ?
F01E C03N C02F F00M 0.7(16) . . . . ?
F01E C03N C02F C03F -179.6(17) . . . . ?
C01F C01R C02X C029 3(3) . . . . ?
C01F C01R C03S O011 -94(2) . . . . ?
C01F C02G C02R C029 -2(3) . . . . ?
N01G N017 C01Z O00R -177.8(14) . . . . ?
N01G N017 C01Z N013 6(2) . . . . ?
C01H S002 C01V C021 76.8(16) . . . . ?
C01I C01X C026 C02Y 3(3) . . . . ?
C01I C03J C03P O02N -82(3) . . . . ?
C01I C03J C03W C02Y -5(4) . . . . ?
C01K O00E C00Z N00J 179.8(12) . . . . ?
C01K O00E C00Z N00K 1.3(19) . . . . ?
N01L N013 C01Z O00R 179.0(13) . . . . ?
N01L N013 C01Z N017 -4(2) . . . . ?
C01N O00N C019 C01I -136.0(18) . . . . ?
C01O O00T C039 C025 -81.2(16) . . . . ?
C01O N018 N01S C02V 6(2) . . . . ?
C01P C015 C01U O00H 172.6(16) . . . . ?
C01P C015 C01U C01M -2(2) . . . . ?
C01P C01N C023 C01M -6(3) . . . . ?
C01Q C01W C025 C030 3(3) . . . . ?
C01Q C01W C025 C039 -177.0(15) . . . . ?
C01Q C028 C02U O00R -36(3) . . . . ?
C01R C01F C02G C02R 1(3) . . . . ?
C01R C01F C03B O00H 93(2) . . . . ?
N01S N018 C01O O00T -179.3(13) . . . . ?
N01S N018 C01O N01A -2(2) . . . . ?
C01T O00O C022 C03R -143.7(16) . . . . ?
C01T C028 C02U O00R 148.8(17) . . . . ?
C01U O00H C03B C01F -166.3(16) . . . . ?
C01U C015 C01P C01K -179.8(16) . . . . ?
C01U C015 C01P C01N -1(3) . . . . ?
C01U C01M C023 C01N 3(3) . . . . ?
C01V S002 C01H N00L -4.0(15) . . . . ?
C01V S002 C01H N1 174.2(12) . . . . ?
C01V C021 C02M C02D 179(2) . . . . ?
C01V C021 C036 C043 -178(2) . . . . ?
C01W O00S C03Z C02B -163.6(16) . . . . ?
C01W C01Q C028 C01T -1(2) . . . . ?
C01W C01Q C028 C02U -176.2(17) . . . . ?
C01W C025 C030 C01T 2(2) . . . . ?
C01W C025 C039 O00T 166.7(14) . . . . ?
C01X C01I C03J C03P -163(2) . . . . ?
C01X C01I C03J C03W 8(3) . . . . ?
C01X C026 C02Y C03W -1(3) . . . . ?
C01Y C020 C031 C02C 2(3) . . . . ?
C01Z O00R C02U C028 -70(2) . . . . ?
C01Z N013 N01L C037 -4(2) . . . . ?
C01Z N017 N01G C037 2(2) . . . . ?
C020 C01Y C02Z C02P 4(3) . . . . ?
C020 C01Y C035 S00A 170.4(16) . . . . ?
C021 C036 C043 C02E -2(4) . . . . ?
C022 O00O C01T C028 159.0(16) . . . . ?
C022 O00O C01T C030 -21(2) . . . . ?
C022 C03R C046 C033 4(3) . . . . ?
C022 C03R C046 C045 177.8(18) . . . . ?
C022 C03R C046 C5 -47(3) . . . . ?
C023 C01M C01U O00H -173.7(16) . . . . ?
C023 C01M C01U C015 1(3) . . . . ?
C023 C01N C01P C015 5(3) . . . . ?
C023 C01N C01P C01K -176.1(17) . . . . ?
C026 C02Y C03W C03J 2(4) . . . . ?
C027 S008 C03D C02E 82.2(19) . . . . ?
C027 N00Q N00W C01D -2(2) . . . . ?
C028 C01Q C01W O00S 172.0(15) . . . . ?
C028 C01Q C01W C025 -4(2) . . . . ?
C028 C01T C030 C025 -7(3) . . . . ?
C02A S007 C02W C032 -5.1(18) . . . . ?
C02A S009 C032 C02W 1.4(19) . . . . ?
C02B C038 C03E C03I 0.0 . . . . ?
C02B C038 C03X O016 -80(2) . . . . ?
C038 C02B C044 C042 0.0 . . . . ?
C038 C02B C03Z O00S 94.7(19) . . . . ?
C038 C03E C03I C042 0.0 . . . . ?
C03E C038 C03X O016 104.4(19) . . . . ?
C03E C03I C042 C044 0.0 . . . . ?
C03I C042 C044 C02B 0.0 . . . . ?
C044 C02B C038 C03E 0.0 . . . . ?
C044 C02B C038 C03X -175.5(14) . . . . ?
C044 C02B C03Z O00S -89.4(18) . . . . ?
C02C C02P C02Z C01Y -3(3) . . . . ?
C02D C02E C03D S008 -128.8(19) . . . . ?
C02D C02E C043 C036 6(4) . . . . ?
C02E C02D C02M C021 -1(3) . . . . ?
C02G C01F C01R C02X -2(3) . . . . ?
C02G C01F C01R C03S -172.3(19) . . . . ?
C02G C01F C03B O00H -87(2) . . . . ?
C02H S006 C03A C03O 4(2) . . . . ?
C02H S00C C03O C03A -6.9(19) . . . . ?
C02I C02Q C03M C02J 2(4) . . . . ?
C02I C02Q C03M O02N 171(2) . . . . ?
C02I C02S C034 F00I -180(2) . . . . ?
C02I C02S C034 C02J -2(4) . . . . ?
C02K S001 C02T C02L 0.8(16) . . . . ?
C02K S003 C02L C02T 1.4(16) . . . . ?
C02L S003 C02K S001 -0.8(12) . . . . ?
C02L S003 C02K C02O 179.5(17) . . . . ?
C02M C021 C036 C043 -3(3) . . . . ?
C02M C02D C02E C03D -176(2) . . . . ?
C02M C02D C02E C043 -5(3) . . . . ?
C02O S004 C03U C03G -2(2) . . . . ?
C02O S005 C03G C03U 3(2) . . . . ?
C02P C02C C031 C020 -1(3) . . . . ?
C02P C02C C041 S00B -123.4(19) . . . . ?
C02Q C02I C02S O011 177(2) . . . . ?
C02Q C02I C02S C034 4(4) . . . . ?
C02R C029 C02X C01R -4(3) . . . . ?
C02S O011 C03S C01R 117(2) . . . . ?
C02S C02I C02Q F012 179(2) . . . . ?
C02S C02I C02Q C03M -4(4) . . . . ?
C02T S001 C02K S003 0.1(12) . . . . ?
C02T S001 C02K C02O 179.8(17) . . . . ?
C02U O00R C01Z N013 177.4(14) . . . . ?
C02U O00R C01Z N017 0(2) . . . . ?
C02V S00B C041 C02C 79.4(18) . . . . ?
C02V N014 N01A C01O -6(2) . . . . ?
C02W S007 C02A S009 5.8(12) . . . . ?
C02W S007 C02A C02H -177.3(16) . . . . ?
C02X C01R C03S O011 96(2) . . . . ?
C02X C029 C02R C02G 4(3) . . . . ?
C02Z C01Y C020 C031 -3(3) . . . . ?
C02Z C01Y C035 S00A -7(3) . . . . ?
C030 C01T C028 C01Q 6(3) . . . . ?
C030 C01T C028 C02U -178.7(18) . . . . ?
C030 C025 C039 O00T -14(2) . . . . ?
C031 C02C C02P C02Z 2(3) . . . . ?
C031 C02C C041 S00B 59(3) . . . . ?
C032 S009 C02A S007 -4.9(12) . . . . ?
C032 S009 C02A C02H 178.2(16) . . . . ?
C033 O03K C03T C03N -70(3) . . . . ?
C033 O03K C03T C03V 137.1(18) . . . . ?
C033 O03K C03T O3 -2(3) . . . . ?
C033 O03K O3 C03T 177(6) . . . . ?
C033 O03K O3 C5 25(5) . . . . ?
C033 O03K C5 C046 52(3) . . . . ?
C033 O03K C5 O3 -19(4) . . . . ?
C033 C046 C5 O03K -54(3) . . . . ?
C033 C046 C5 O3 -13(3) . . . . ?
C033 O3 C5 O03K 147(6) . . . . ?
C033 O3 C5 C046 21(4) . . . . ?
C034 C02J C03M O02N -166(3) . . . . ?
C034 C02J C03M C02Q 0(4) . . . . ?
C035 S00A C037 N01G -8.0(15) . . . . ?
C035 S00A C037 N01L -179.8(13) . . . . ?
C035 C01Y C020 C031 179(2) . . . . ?
C035 C01Y C02Z C02P -179(2) . . . . ?
C036 C021 C02M C02D 5(3) . . . . ?
C037 S00A C035 C01Y 81.2(18) . . . . ?
C039 O00T C01O N018 178.0(12) . . . . ?
C039 O00T C01O N01A 1(2) . . . . ?
C039 C025 C030 C01T -177.7(15) . . . . ?
C03A S006 C02H S00C -8.7(13) . . . . ?
C03A S006 C02H C02A 171.4(17) . . . . ?
C03B O00H C01U C015 12(2) . . . . ?
C03B O00H C01U C01M -173.1(16) . . . . ?
C03B C01F C01R C02X 177.1(16) . . . . ?
C03B C01F C01R C03S 7(3) . . . . ?
C03B C01F C02G C02R -177.9(17) . . . . ?
C03C C03L C03Q C045 -3(3) . . . . ?
C03C C03R C046 C033 -167.6(18) . . . . ?
C03C C03R C046 C045 6(3) . . . . ?
C03C C03R C046 C5 141(2) . . . . ?
C03D S008 C027 N00Q -3.8(17) . . . . ?
C03D S008 C027 N01B 176.1(15) . . . . ?
C03D C02E C043 C036 177(2) . . . . ?
C03G S005 C02O S004 -3.9(14) . . . . ?
C03G S005 C02O C02K 178.2(18) . . . . ?
C03J C01I C01X C026 -7(3) . . . . ?
O03K C033 C046 C03R -69(3) . . . . ?
O03K C033 C046 C045 118(3) . . . . ?
O03K C033 C046 C5 38(3) . . . . ?
O03K C033 O3 C03T -15(26) . . . . ?
O03K C033 O3 C5 -28(5) . . . . ?
O03K C033 C5 C046 -136(3) . . . . ?
O03K C033 C5 O3 22(4) . . . . ?
O03K C03T C03N F01E 30(2) . . . . ?
O03K C03T C03N C02F -149(2) . . . . ?
O03K C03T C03V F01J -19(2) . . . . ?
O03K C03T C03V C03H 157.3(16) . . . . ?
O03K C03T O3 C033 16(27) . . . . ?
O03K C03T O3 C5 27(3) . . . . ?
O03K O3 C5 C033 -147(6) . . . . ?
O03K O3 C5 C046 -127(4) . . . . ?
C03L C03C C03R C022 -173.8(16) . . . . ?
C03L C03C C03R C046 -1(3) . . . . ?
C03L C03Q C045 C046 9(4) . . . . ?
C03M C02J C034 F00I 178(2) . . . . ?
C03M C02J C034 C02S 0(4) . . . . ?
C03M O02N C03P C03J 177(2) . . . . ?
C03O S00C C02H S006 9.7(14) . . . . ?
C03O S00C C02H C02A -170.4(17) . . . . ?
C03P O02N C03M C02J -43(4) . . . . ?
C03P O02N C03M C02Q 151(3) . . . . ?
C03P C03J C03W C02Y 166(2) . . . . ?
C03Q C045 C046 C033 163(3) . . . . ?
C03Q C045 C046 C03R -10(4) . . . . ?
C03Q C045 C046 C5 -150(3) . . . . ?
C03R C03C C03L C03Q 0(3) . . . . ?
C03R C046 C5 C033 100(3) . . . . ?
C03R C046 C5 O03K 46(5) . . . . ?
C03R C046 C5 O3 88(4) . . . . ?
C03S O011 C02S C02I 50(3) . . . . ?
C03S O011 C02S C034 -136(2) . . . . ?
C03S C01R C02X C029 174.3(18) . . . . ?
C03T O03K O3 C033 -177(6) . . . . ?
C03T O03K O3 C5 -151(3) . . . . ?
C03T O03K C5 C033 62(4) . . . . ?
C03T O03K C5 C046 114(5) . . . . ?
C03T O03K C5 O3 43(3) . . . . ?
C03T C03N C02F F00M -179.7(15) . . . . ?
C03T C03N C02F C03F 0.0 . . . . ?
C03T O3 C5 C033 -177(7) . . . . ?
C03T O3 C5 O03K -30(3) . . . . ?
C03T O3 C5 C046 -156(3) . . . . ?
C03N C03T C03V F01J -176(2) . . . . ?
C03N C03T C03V C03H 0.0 . . . . ?
C03N C03T O3 C033 150(29) . . . . ?
C03N C03T O3 O03K 134(3) . . . . ?
C03N C03T O3 C5 162(3) . . . . ?
C03N C02F C03F O016 179.4(14) . . . . ?
C03N C02F C03F C03H 0.0 . . . . ?
C02F C03F C03H F010 -179.5(16) . . . . ?
C02F C03F C03H C03V 0.0 . . . . ?
C03F O016 C03X C038 117(2) . . . . ?
C03F C03H C03V F01J 176.4(17) . . . . ?
C03F C03H C03V C03T 0.0 . . . . ?
C03V C03T C03N F01E 179.6(17) . . . . ?
C03V C03T C03N C02F 0.0 . . . . ?
C03V C03T O3 C033 -42(31) . . . . ?
C03V C03T O3 O03K -59(4) . . . . ?
C03V C03T O3 C5 -31(5) . . . . ?
C03U S004 C02O S005 3.7(15) . . . . ?
C03U S004 C02O C02K -178.4(19) . . . . ?
C03W C03J C03P O02N 108(3) . . . . ?
C03X O016 C03F C02F -137.8(15) . . . . ?
C03X O016 C03F C03H 42(2) . . . . ?
C03X C038 C03E C03I 175.8(13) . . . . ?
C03Z O00S C01W C01Q 10(2) . . . . ?
C03Z O00S C01W C025 -174.2(17) . . . . ?
C03Z C02B C038 C03E 175.7(13) . . . . ?
C03Z C02B C038 C03X 0.3(16) . . . . ?
C03Z C02B C044 C042 -176.2(11) . . . . ?
C041 S00B C02V N014 -3.6(15) . . . . ?
C041 S00B C02V N01S 171.6(12) . . . . ?
C041 C02C C02P C02Z -176(2) . . . . ?
C041 C02C C031 C020 176(2) . . . . ?
C043 C02E C03D S008 61(3) . . . . ?
C045 C046 C5 C033 -124(3) . . . . ?
C045 C046 C5 O03K -178(4) . . . . ?
C045 C046 C5 O3 -137(3) . . . . ?
C046 C033 O03K C03T 175(2) . . . . ?
C046 C033 O03K O3 172(6) . . . . ?
C046 C033 O03K C5 -42(3) . . . . ?
C046 C033 O3 O03K -16(12) . . . . ?
C046 C033 O3 C03T -31(37) . . . . ?
C046 C033 O3 C5 -44(8) . . . . ?
C046 C033 C5 O03K 136(3) . . . . ?
C046 C033 C5 O3 159(5) . . . . ?
Cl11 C38 C53 Cl2 173(2) . . . . ?
O3 C033 O03K C03T 3(5) . . . . ?
O3 C033 O03K C5 146(7) . . . . ?
O3 C033 C046 C03R -58(10) . . . . ?
O3 C033 C046 C045 130(10) . . . . ?
O3 C033 C046 C5 49(9) . . . . ?
O3 C033 C5 O03K -22(4) . . . . ?
O3 C033 C5 C046 -159(5) . . . . ?
O3 O03K C03T C03N -68(4) . . . . ?
O3 O03K C03T C03V 139(3) . . . . ?
O3 O03K C5 C033 19(4) . . . . ?
O3 O03K C5 C046 72(4) . . . . ?
O3 C03T C03N F01E -11(2) . . . . ?
O3 C03T C03N C02F 169(2) . . . . ?
O3 C03T C03V F01J 18(3) . . . . ?
O3 C03T C03V C03H -166(3) . . . . ?
C5 C033 O03K C03T -143(3) . . . . ?
C5 C033 O03K O3 -146(7) . . . . ?
C5 C033 C046 C03R -107(4) . . . . ?
C5 C033 C046 C045 81(4) . . . . ?
C5 C033 O3 O03K 28(5) . . . . ?
C5 C033 O3 C03T 13(30) . . . . ?
C5 O03K C03T C03N -113(4) . . . . ?
C5 O03K C03T C03V 94(4) . . . . ?
C5 O03K C03T O3 -45(4) . . . . ?
C5 O03K O3 C033 -25(5) . . . . ?
C5 O03K O3 C03T 151(3) . . . . ?

_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 3.780
_oxdiff_exptl_absorpt_empirical_full_min 0.290
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.872(3)
2 0.128(3)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gsy-10b-ttf-chcl3-hex--25oc_auto
_database_code_depnum_ccdc_archive 'CCDC 2261290'
loop_
_audit_author_name
_audit_author_address
'Mei-Xiang Wang'
;Tsinghua University
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_audit_creation_date             2023-03-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C6 H4 S4), C42 H30 F4 N8 O6 S2, C H Cl3'
_chemical_formula_sum            'C55 H39 Cl3 F4 N8 O6 S10'
_chemical_formula_weight         1410.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N F S'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.46661(10)
_cell_length_b                   23.8858(3)
_cell_length_c                   24.0457(2)
_cell_angle_alpha                86.0189(9)
_cell_angle_beta                 82.6961(8)
_cell_angle_gamma                88.0689(9)
_cell_volume                     5946.46(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    53882
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.0230
_cell_measurement_theta_min      1.8550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.287
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            112360
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.552
_diffrn_reflns_theta_min         1.855
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -58.00   0.50    0.70    --  -48.26-149.00  54.00  122
  2  ω    -94.00 -13.00   0.50    0.70    --  -48.26 124.00 -62.00  162
  3  ω   -108.00 -26.00   0.50    0.70    --  -48.26 149.00 101.00  164
  4  ω     17.00  94.00   0.50    0.70    --   48.26-124.00-141.00  154
  5  ω     62.00 121.00   0.50    0.70    --   48.26 149.00 101.00  118
  6  ω     31.00 109.00   0.50    0.70    --   48.26-149.00  54.00  156
  7  ω   -128.00 -32.00   0.50    3.00    -- -104.00 149.00 101.00  192
  8  ω   -175.00 -75.00   0.50    3.00    -- -104.00-124.00-141.00  200
  9  ω   -166.00 -58.00   0.50    3.00    -- -104.00-149.00  54.00  216
 10  ω   -111.00 -32.00   0.50    3.00    -- -104.00 124.00 -62.00  158
 11  ω     35.00 128.00   0.50    3.00    --  106.93-149.00  54.00  186
 12  ω     79.00 178.00   0.50    3.00    --  106.93 124.00 -62.00  198
 13  ω     35.00 111.00   0.50    3.00    --  106.93-124.00-141.00  152
 14  ω    -24.00  26.00   0.50    0.70    --  -48.26  19.00-120.00  100
 15  ω    -41.00  24.00   0.50    0.70    --  -48.26  38.00 120.00  130
 16  ω   -119.00 -74.00   0.50    0.70    --  -48.26-125.00   0.00   90
 17  ω    -24.00  26.00   0.50    0.70    --  -48.26  19.00  30.00  100
 18  ω    -25.00  28.00   0.50    0.70    --   48.26 -19.00  30.00  106
 19  ω     27.00 121.00   0.50    0.70    --   48.26  77.00 150.00  188
 20  ω   -103.00 -32.00   0.50    3.00    -- -104.00  77.00 -60.00  142
 21  ω   -175.00 -93.00   0.50    3.00    -- -104.00 -38.00-120.00  164
 22  ω   -175.00 -89.00   0.50    3.00    -- -104.00 -60.00 -42.78  172
 23  ω    -64.00 -32.00   0.50    3.00    -- -104.00  57.00  90.00   64
 24  ω   -103.00 -32.00   0.50    3.00    -- -104.00  77.00 150.00  142
 25  ω    -64.00 -32.00   0.50    3.00    -- -104.00  57.00 -60.00   64
 26  ω   -124.00 -32.00   0.50    3.00    -- -104.00 142.00-118.54  184
 27  ω   -175.00 -93.00   0.50    3.00    -- -104.00 -19.00  90.00  164
 28  ω   -175.00 -92.00   0.50    3.00    -- -104.00 -48.00-136.32  166
 29  ω     77.00 104.00   0.50    3.00    --  106.93-125.00  90.00   54
 30  ω    140.00 166.00   0.50    3.00    --  106.93  77.00   0.00   52
 31  ω     35.00 107.00   0.50    3.00    --  106.93-125.00-120.00  144
 32  ω     36.00  82.00   0.50    3.00    --  106.93 -99.00-120.00   92
 33  ω     85.00 138.00   0.50    3.00    --  106.93  77.00   0.00  106
 34  ω     82.00 107.00   0.50    3.00    --  106.93 -77.00  60.00   50
 35  ω     44.00  74.00   0.50    3.00    --  106.93 -77.00  60.00   60
 36  ω     99.00 157.00   0.50    3.00    --  106.93  38.00  90.00  116
 37  ω     35.00 106.00   0.50    3.00    --  106.93 -99.00  60.00  142
 38  ω    126.00 177.00   0.50    3.00    --  106.93  38.00-150.00  102
 39  ω     37.00  90.00   0.50    3.00    --  106.93-125.00  60.00  106
 40  ω     36.00  68.00   0.50    3.00    --  106.93 -57.00 -90.00   64
 41  ω     96.00 178.00   0.50    3.00    --  106.93  38.00 120.00  164
 42  ω     36.00  66.00   0.50    3.00    --  106.93 -57.00-120.00   60
 43  ω     90.00 115.00   0.50    3.00    --  106.93 149.00 101.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0165718000
_diffrn_orient_matrix_UB_12      -0.0138078000
_diffrn_orient_matrix_UB_13      -0.0602712000
_diffrn_orient_matrix_UB_21      0.0195130000
_diffrn_orient_matrix_UB_22      -0.0629686000
_diffrn_orient_matrix_UB_23      0.0161696000
_diffrn_orient_matrix_UB_31      -0.1462148000
_diffrn_orient_matrix_UB_32      -0.0051896000
_diffrn_orient_matrix_UB_33      0.0172145000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21064
_reflns_number_total             24377
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_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)'
_refine_diff_density_max         1.437
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         24377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0869
_refine_ls_restrained_S_all      1.084
_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)+(0.0436P)²+54.8842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2175
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(Cl4A)=Sof(Cl3A)=Sof(Cl5A)=Sof(C2A)=Sof(H2A)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl4)=Sof(Cl5)=Sof(C2)=Sof(H2)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C166(H166), C2(H2), C2A(H2A)
3.b Secondary CH2 refined with riding coordinates:
 C124(H12a,H12b), C67(H67a,H67b), C76(H76a,H76b), C94(H94a,H94b), C60(H60a,
 H60b), C131(H13a,H13b), C140(H14a,H14b), C120(H12c,H12d), C47(H47a,H47b),
 C54(H54a,H54b), C40(H40a,H40b), C88(H88a,H88b), C87(H87a,H87b), C93(H93a,H93b),
  C26(H26a,H26b), C33(H33a,H33b)
3.c Aromatic/amide H refined with riding coordinates:
 C65(H65), C129(H129), C66(H66), C126(H126), C19(H19), C14(H14), C3(H3),
 C130(H130), C50(H50), C13(H13), C4(H4), C127(H127), C62(H62), C114(H114),
 C8(H8), C153(H153), C23(H23), C63(H63), C99(H99), C148(H148), C9(H9),
 C108(H108), C147(H147), C42(H42), C18(H18), C152(H152), C31(H31), C112(H112),
 C45(H45), C28(H28), C107(H107), C30(H30), C162(H162), C163(H163), C43(H43),
 C44(H44), C157(H157), C106(H106), C109(H109), C110(H110), C111(H111),
 C158(H158), C29(H29), C105(H105)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
S7 S 0.92179(13) 0.14272(6) 0.65005(5) 0.0253(3) Uani 1 1 d . . . . .
S17 S 0.36228(13) 0.14708(6) 0.13997(5) 0.0255(3) Uani 1 1 d . . . . .
S10 S 0.74866(13) 0.15109(6) 0.75688(6) 0.0289(3) Uani 1 1 d . . . . .
S68 S 0.64827(13) 0.04693(6) 0.89959(6) 0.0280(3) Uani 1 1 d . . . . .
S5 S 0.99671(13) 0.15984(6) 0.82349(5) 0.0271(3) Uani 1 1 d . . . . .
S15 S 0.61004(13) 0.15990(6) 0.20459(6) 0.0295(3) Uani 1 1 d . . . . .
S2 S 1.16954(13) 0.15145(6) 0.71656(6) 0.0287(3) Uani 1 1 d . . . . .
S20 S 0.19052(12) 0.15002(6) 0.24773(5) 0.0269(3) Uani 1 1 d . . . . .
S132 S -0.07089(13) 0.96387(6) 0.61458(6) 0.0285(3) Uani 1 1 d . . . . .
S151 S 0.36358(13) 0.18240(7) 0.99909(6) 0.0308(3) Uani 1 1 d . . . . .
S12 S 0.44151(13) 0.16408(6) 0.31284(5) 0.0279(3) Uani 1 1 d . . . . .
S149 S -0.03414(13) 0.17624(6) 0.95951(6) 0.0289(3) Uani 1 1 d . . . . .
S59 S 0.39599(14) 0.01937(6) 0.59774(6) 0.0302(3) Uani 1 1 d . . . . .
S154 S 0.19427(14) 0.08852(6) 0.98495(6) 0.0306(3) Uani 1 1 d . . . . .
S123 S 0.18473(14) 0.96519(6) 0.91982(6) 0.0320(3) Uani 1 1 d . . . . .
S146 S 0.13125(14) 0.27163(6) 0.97199(6) 0.0334(3) Uani 1 1 d . . . . .
S161 S 0.86245(15) 0.19591(7) 0.50033(6) 0.0357(3) Uani 1 1 d . . . . .
S164 S 0.78906(16) 0.07734(7) 0.49812(6) 0.0370(3) Uani 1 1 d . . . . .
S159 S 0.50930(15) 0.12096(8) 0.46155(6) 0.0413(4) Uani 1 1 d . . . . .
S156 S 0.58996(17) 0.23869(8) 0.46248(7) 0.0429(4) Uani 1 1 d . . . . .
Cl1 Cl 0.0852(3) 0.42121(12) 0.98723(13) 0.0925(8) Uani 1 1 d . . . . .
Cl2 Cl 0.2617(4) 0.49733(12) 1.01929(13) 0.1070(11) Uani 1 1 d . . . . .
Cl Cl 0.3544(4) 0.40371(19) 0.95330(12) 0.1179(12) Uani 1 1 d . . . . .
F80 F 0.6289(3) 0.46244(16) 0.77619(17) 0.0413(9) Uani 1 1 d . . . . .
F82 F 0.5002(4) 0.42305(17) 0.60199(16) 0.0430(9) Uani 1 1 d . . . . .
F143 F 0.2964(4) 0.57446(16) 0.82920(18) 0.0473(10) Uani 1 1 d . . . . .
F142 F -0.0864(4) 0.54305(17) 0.70439(18) 0.0466(9) Uani 1 1 d . . . . .
F79 F 0.3901(4) 0.45420(16) 0.82463(17) 0.0441(9) Uani 1 1 d . . . . .
F81 F 0.2564(4) 0.41698(17) 0.65040(17) 0.0450(9) Uani 1 1 d . . . . .
F144 F 0.0540(4) 0.56944(17) 0.87943(17) 0.0477(9) Uani 1 1 d . . . . .
F141 F 0.1536(4) 0.54616(17) 0.65517(18) 0.0497(10) Uani 1 1 d . . . . .
O52 O 0.3342(4) 0.25473(17) 0.58003(16) 0.0310(9) Uani 1 1 d . . . . .
O48 O 0.1782(4) 0.29616(17) 0.78575(17) 0.0317(9) Uani 1 1 d . . . . .
O75 O 0.5075(4) 0.27439(17) 0.86302(17) 0.0313(9) Uani 1 1 d . . . . .
O139 O 0.0232(4) 0.73105(17) 0.63749(17) 0.0323(9) Uani 1 1 d . . . . .
O96 O 0.3608(4) 0.69795(17) 0.70646(17) 0.0325(9) Uani 1 1 d . . . . .
O122 O 0.2270(4) 0.72987(18) 0.91766(17) 0.0338(9) Uani 1 1 d . . . . .
O34 O 0.6962(4) 0.44352(18) 0.6600(2) 0.0390(10) Uani 1 1 d . . . . .
O25 O 0.6446(4) 0.30627(19) 0.65082(17) 0.0360(10) Uani 1 1 d . . . . .
O95 O -0.0947(4) 0.68898(19) 0.84875(18) 0.0377(10) Uani 1 1 d . . . . .
O85 O -0.1468(4) 0.55687(19) 0.8212(2) 0.0429(11) Uani 1 1 d . . . . .
O39 O 0.1854(4) 0.42880(19) 0.7582(2) 0.0404(10) Uani 1 1 d . . . . .
N70 N 0.4903(4) 0.1283(2) 0.86360(19) 0.0267(10) Uani 1 1 d . . . . .
O86 O 0.3608(4) 0.56668(19) 0.7203(2) 0.0437(11) Uani 1 1 d . . . . .
N138 N 0.0731(4) 0.87456(19) 0.64425(18) 0.0252(9) Uani 1 1 d . . . . .
N117 N 0.0977(4) 0.8660(2) 0.89587(19) 0.0260(9) Uani 1 1 d . . . . .
N74 N 0.6774(4) 0.1551(2) 0.90167(19) 0.0275(10) Uani 1 1 d . . . . .
N134 N -0.1251(4) 0.8585(2) 0.60920(19) 0.0281(10) Uani 1 1 d . . . . .
N57 N 0.4716(5) 0.1230(2) 0.6135(2) 0.0282(10) Uani 1 1 d . . . . .
N73 N 0.6449(4) 0.2084(2) 0.89306(19) 0.0270(10) Uani 1 1 d . . . . .
N137 N 0.0946(4) 0.81875(19) 0.65021(19) 0.0262(9) Uani 1 1 d . . . . .
N58 N 0.2728(4) 0.1142(2) 0.57593(19) 0.0291(10) Uani 1 1 d . . . . .
N55 N 0.4567(4) 0.1789(2) 0.60859(19) 0.0269(10) Uani 1 1 d . . . . .
N119 N 0.1092(4) 0.8099(2) 0.89544(19) 0.0263(10) Uani 1 1 d . . . . .
N71 N 0.4579(4) 0.18244(19) 0.85435(19) 0.0263(9) Uani 1 1 d . . . . .
N135 N -0.1042(4) 0.8040(2) 0.6146(2) 0.0292(10) Uani 1 1 d . . . . .
N116 N 0.2919(4) 0.8666(2) 0.93850(19) 0.0282(10) Uani 1 1 d . . . . .
N56 N 0.2581(4) 0.1691(2) 0.57139(19) 0.0275(10) Uani 1 1 d . . . . .
N118 N 0.3038(5) 0.8117(2) 0.9381(2) 0.0312(11) Uani 1 1 d . . . . .
C16 C 0.3483(5) 0.1530(2) 0.2133(2) 0.0225(10) Uani 1 1 d . . . . .
C61 C 0.5261(5) 0.0108(2) 0.8109(2) 0.0260(11) Uani 1 1 d . . . . .
C125 C 0.0563(5) 0.9887(2) 0.7062(2) 0.0253(11) Uani 1 1 d . . . . .
C6 C 0.9075(5) 0.1512(2) 0.7231(2) 0.0248(11) Uani 1 1 d . . . . .
C1 C 1.0113(5) 0.1545(2) 0.7502(2) 0.0233(10) Uani 1 1 d . . . . .
C65 C 0.4258(5) 0.0327(2) 0.7263(2) 0.0258(11) Uani 1 1 d . . . . .
H65 H 0.355342 0.048625 0.708852 0.031 Uiso 1 1 calc R U . . .
C129 C 0.1537(5) 0.9611(2) 0.7903(2) 0.0275(11) Uani 1 1 d . . . . .
H129 H 0.222685 0.943131 0.807278 0.033 Uiso 1 1 calc R U . . .
C136 C 0.0061(6) 0.7867(2) 0.6343(2) 0.0263(11) Uani 1 1 d . . . . .
C51 C 0.3814(5) 0.0928(2) 0.5959(2) 0.0269(11) Uani 1 1 d . . . . .
C66 C 0.4247(5) 0.0340(2) 0.7841(2) 0.0277(11) Uani 1 1 d . . . . .
H66 H 0.353394 0.051062 0.805698 0.033 Uiso 1 1 calc R U . . .
C126 C -0.0465(5) 1.0133(2) 0.7398(2) 0.0264(11) Uani 1 1 d . . . . .
H126 H -0.116136 1.030857 0.722894 0.032 Uiso 1 1 calc R U . . .
C64 C 0.5302(5) 0.0081(2) 0.6939(2) 0.0263(11) Uani 1 1 d . . . . .
C133 C -0.0345(5) 0.8923(2) 0.6240(2) 0.0252(11) Uani 1 1 d . . . . .
C128 C 0.0529(5) 0.9860(2) 0.8234(2) 0.0259(11) Uani 1 1 d . . . . .
C11 C 0.4527(5) 0.1586(2) 0.2399(2) 0.0242(11) Uani 1 1 d . . . . .
C72 C 0.5354(5) 0.2196(2) 0.8698(2) 0.0264(11) Uani 1 1 d . . . . .
C19 C 0.1208(5) 0.1392(3) 0.1876(2) 0.0301(12) Uani 1 1 d . . . . .
H19 H 0.030746 0.134292 0.189127 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4024(6) 0.2904(2) 0.7769(2) 0.0296(12) Uani 1 1 d . . . . .
C14 C 0.6831(5) 0.1656(2) 0.2648(2) 0.0274(11) Uani 1 1 d . . . . .
H14 H 0.774147 0.167183 0.263065 0.033 Uiso 1 1 calc R U . . .
C124 C 0.0429(6) 0.9858(3) 0.8873(2) 0.0307(12) Uani 1 1 d . . . . .
H12A H -0.027057 0.960405 0.903477 0.037 Uiso 1 1 calc R U . . .
H12B H 0.016164 1.024091 0.898235 0.037 Uiso 1 1 calc R U . . .
C3 C 1.2394(6) 0.1570(2) 0.7776(2) 0.0299(12) Uani 1 1 d . . . . .
H3 H 1.330379 0.157473 0.776673 0.036 Uiso 1 1 calc R U . . .
C53 C 0.3537(5) 0.1996(2) 0.5869(2) 0.0255(11) Uani 1 1 d . . . . .
C130 C 0.1552(5) 0.9623(2) 0.7325(2) 0.0278(11) Uani 1 1 d . . . . .
H130 H 0.225024 0.944717 0.710441 0.033 Uiso 1 1 calc R U . . .
C50 C 0.3010(6) 0.2902(2) 0.6928(2) 0.0298(12) Uani 1 1 d . . . . .
H50 H 0.224968 0.288880 0.675170 0.036 Uiso 1 1 calc R U . . .
C150 C 0.2136(5) 0.1617(2) 0.9841(2) 0.0256(11) Uani 1 1 d . . . . .
C13 C 0.6078(5) 0.1677(2) 0.3134(2) 0.0271(11) Uani 1 1 d . . . . .
H13 H 0.643141 0.171000 0.347415 0.033 Uiso 1 1 calc R U . . .
C115 C 0.1888(5) 0.8924(2) 0.9176(2) 0.0252(11) Uani 1 1 d . . . . .
C69 C 0.5983(5) 0.1166(2) 0.8864(2) 0.0256(11) Uani 1 1 d . . . . .
C98 C 0.2506(6) 0.7020(2) 0.7439(2) 0.0303(12) Uani 1 1 d . . . . .
C21 C 0.2919(6) 0.2917(2) 0.7509(2) 0.0293(12) Uani 1 1 d . . . . .
C4 C 1.1626(5) 0.1607(2) 0.8256(2) 0.0271(11) Uani 1 1 d . . . . .
H4 H 1.196819 0.163720 0.859997 0.032 Uiso 1 1 calc R U . . .
C27 C 0.8708(6) 0.3262(2) 0.6372(3) 0.0316(12) Uani 1 1 d . . . . .
C127 C -0.0475(6) 1.0122(2) 0.7976(2) 0.0290(12) Uani 1 1 d . . . . .
H127 H -0.117324 1.029498 0.819869 0.035 Uiso 1 1 calc R U . . .
C67 C 0.5206(6) 0.0099(2) 0.8739(2) 0.0288(12) Uani 1 1 d . . . . .
H67A H 0.523579 -0.029726 0.888918 0.035 Uiso 1 1 calc R U . . .
H67B H 0.436667 0.026498 0.889311 0.035 Uiso 1 1 calc R U . . .
C46 C -0.0239(6) 0.3447(3) 0.8026(3) 0.0326(13) Uani 1 1 d . . . . .
C62 C 0.6294(5) -0.0139(2) 0.7788(2) 0.0271(11) Uani 1 1 d . . . . .
H62 H 0.699662 -0.029837 0.796352 0.033 Uiso 1 1 calc R U . . .
C100 C 0.1363(6) 0.7064(2) 0.7196(2) 0.0317(12) Uani 1 1 d . . . . .
C114 C 0.2476(6) 0.7018(2) 0.8019(2) 0.0300(12) Uani 1 1 d . . . . .
H114 H 0.325845 0.702383 0.818027 0.036 Uiso 1 1 calc R U . . .
C32 C 0.8842(6) 0.3829(3) 0.6460(3) 0.0319(12) Uani 1 1 d . . . . .
C145 C 0.1164(5) 0.1984(3) 0.9734(2) 0.0287(12) Uani 1 1 d . . . . .
C8 C 0.7570(6) 0.1355(3) 0.6489(2) 0.0310(12) Uani 1 1 d . . . . .
H8 H 0.723589 0.128812 0.615052 0.037 Uiso 1 1 calc R U . . .
C49 C 0.4214(6) 0.2906(2) 0.6603(2) 0.0293(12) Uani 1 1 d . . . . .
C76 C 0.3890(6) 0.2908(3) 0.8406(2) 0.0330(13) Uani 1 1 d . . . . .
H76A H 0.362188 0.328948 0.851759 0.040 Uiso 1 1 calc R U . . .
H76B H 0.320584 0.264755 0.857053 0.040 Uiso 1 1 calc R U . . .
C153 C 0.3503(6) 0.0720(3) 1.0001(2) 0.0337(13) Uani 1 1 d . . . . .
H153 H 0.380529 0.034102 1.003275 0.040 Uiso 1 1 calc R U . . .
C23 C 0.5231(6) 0.2928(2) 0.7443(2) 0.0309(12) Uani 1 1 d . . . . .
H23 H 0.599156 0.292707 0.762074 0.037 Uiso 1 1 calc R U . . .
C63 C 0.6309(5) -0.0154(2) 0.7206(2) 0.0277(11) Uani 1 1 d . . . . .
H63 H 0.701877 -0.032823 0.699136 0.033 Uiso 1 1 calc R U . . .
C24 C 0.5322(6) 0.2952(2) 0.6857(2) 0.0293(12) Uani 1 1 d . . . . .
C77 C 0.5389(6) 0.4489(2) 0.7443(3) 0.0349(13) Uani 1 1 d . . . . .
C37 C 0.3483(6) 0.4275(3) 0.6820(3) 0.0376(14) Uani 1 1 d . . . . .
C78 C 0.4135(6) 0.4447(2) 0.7698(3) 0.0358(13) Uani 1 1 d . . . . .
C99 C 0.0191(6) 0.7048(2) 0.7540(3) 0.0315(12) Uani 1 1 d . . . . .
H99 H -0.059134 0.706807 0.737702 0.038 Uiso 1 1 calc R U . . .
C121 C 0.2089(6) 0.7855(2) 0.9164(2) 0.0291(12) Uani 1 1 d . . . . .
C94 C 0.4774(6) 0.6793(3) 0.7281(3) 0.0343(13) Uani 1 1 d . . . . .
H94A H 0.458057 0.651222 0.760071 0.041 Uiso 1 1 calc R U . . .
H94B H 0.519178 0.711476 0.741688 0.041 Uiso 1 1 calc R U . . .
C36 C 0.4736(6) 0.4308(3) 0.6572(3) 0.0368(14) Uani 1 1 d . . . . .
C160 C 0.7446(6) 0.1492(3) 0.4881(2) 0.0305(12) Uani 1 1 d . . . . .
C104 C 0.0068(6) 0.5525(3) 0.7363(3) 0.0387(15) Uani 1 1 d . . . . .
C101 C 0.0778(7) 0.5647(3) 0.8236(3) 0.0403(15) Uani 1 1 d . . . . .
C102 C 0.2023(7) 0.5669(3) 0.7983(3) 0.0420(15) Uani 1 1 d . . . . .
C148 C -0.0931(6) 0.2436(3) 0.9433(2) 0.0357(14) Uani 1 1 d . . . . .
H148 H -0.175685 0.249399 0.931177 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6797(5) 0.1396(3) 0.6967(2) 0.0314(12) Uani 1 1 d . . . . .
H9 H 0.589179 0.136320 0.698105 0.038 Uiso 1 1 calc R U . . .
C60 C 0.5407(6) 0.0057(2) 0.6306(2) 0.0300(12) Uani 1 1 d . . . . .
H60A H 0.574707 -0.032082 0.621013 0.036 Uiso 1 1 calc R U . . .
H60B H 0.605622 0.033073 0.613393 0.036 Uiso 1 1 calc R U . . .
C113 C 0.1298(6) 0.7009(2) 0.8365(3) 0.0330(13) Uani 1 1 d . . . . .
C83 C -0.0260(6) 0.5580(2) 0.7932(3) 0.0388(14) Uani 1 1 d . . . . .
C89 C -0.3326(6) 0.6158(3) 0.8431(3) 0.0355(13) Uani 1 1 d . . . . .
C97 C 0.0155(6) 0.7003(2) 0.8122(3) 0.0307(12) Uani 1 1 d . . . . .
C41 C 0.0107(6) 0.3941(2) 0.8256(3) 0.0341(13) Uani 1 1 d . . . . .
C131 C 0.0629(6) 0.9932(2) 0.6429(2) 0.0288(12) Uani 1 1 d . . . . .
H13A H 0.143405 0.974140 0.627056 0.035 Uiso 1 1 calc R U . . .
H13B H 0.068389 1.033364 0.629861 0.035 Uiso 1 1 calc R U . . .
C140 C 0.1417(6) 0.7082(2) 0.6564(3) 0.0335(13) Uani 1 1 d . . . . .
H14A H 0.214527 0.731526 0.639103 0.040 Uiso 1 1 calc R U . . .
H14B H 0.157699 0.669751 0.643788 0.040 Uiso 1 1 calc R U . . .
C108 C 0.6885(6) 0.6743(3) 0.6666(3) 0.0354(13) Uani 1 1 d . . . . .
H108 H 0.713584 0.705401 0.684945 0.042 Uiso 1 1 calc R U . . .
C147 C -0.0190(7) 0.2867(3) 0.9485(3) 0.0390(14) Uani 1 1 d . . . . .
H147 H -0.046427 0.324193 0.939793 0.047 Uiso 1 1 calc R U . . .
C42 C -0.0796(6) 0.4228(3) 0.8604(3) 0.0394(14) Uani 1 1 d . . . . .
H42 H -0.056249 0.456001 0.875728 0.047 Uiso 1 1 calc R U . . .
C35 C 0.5740(6) 0.4409(2) 0.6881(3) 0.0340(13) Uani 1 1 d . . . . .
C120 C 0.1255(6) 0.6978(3) 0.8993(3) 0.0347(13) Uani 1 1 d . . . . .
H12C H 0.040625 0.712399 0.916096 0.042 Uiso 1 1 calc R U . . .
H12D H 0.134354 0.658062 0.913272 0.042 Uiso 1 1 calc R U . . .
C84 C 0.2343(6) 0.5636(3) 0.7404(3) 0.0399(15) Uani 1 1 d . . . . .
C91 C -0.3204(6) 0.6703(3) 0.8611(3) 0.0355(13) Uani 1 1 d . . . . .
C47 C 0.0649(6) 0.3140(3) 0.7608(3) 0.0330(13) Uani 1 1 d . . . . .
H47A H 0.021646 0.280943 0.749776 0.040 Uiso 1 1 calc R U . . .
H47B H 0.088833 0.338858 0.726620 0.040 Uiso 1 1 calc R U . . .
C54 C 0.4303(6) 0.2906(3) 0.5970(2) 0.0326(13) Uani 1 1 d . . . . .
H54A H 0.417260 0.329469 0.581120 0.039 Uiso 1 1 calc R U . . .
H54B H 0.517388 0.277289 0.581729 0.039 Uiso 1 1 calc R U . . .
C18 C 0.1982(6) 0.1381(3) 0.1394(2) 0.0318(12) Uani 1 1 d . . . . .
H18 H 0.164653 0.132609 0.105365 0.038 Uiso 1 1 calc R U . . .
C152 C 0.4258(6) 0.1142(3) 1.0071(2) 0.0338(13) Uani 1 1 d . . . . .
H152 H 0.510864 0.107216 1.016101 0.041 Uiso 1 1 calc R U . . .
C90 C 0.5302(6) 0.6079(3) 0.6536(3) 0.0371(14) Uani 1 1 d . . . . .
C155 C 0.6315(6) 0.1675(3) 0.4726(2) 0.0333(13) Uani 1 1 d . . . . .
C103 C 0.1313(6) 0.5546(3) 0.7102(3) 0.0393(15) Uani 1 1 d . . . . .
C38 C 0.3138(6) 0.4329(3) 0.7395(3) 0.0367(14) Uani 1 1 d . . . . .
C40 C 0.1470(6) 0.4143(3) 0.8174(3) 0.0373(14) Uani 1 1 d . . . . .
H40A H 0.152653 0.447643 0.839252 0.045 Uiso 1 1 calc R U . . .
H40B H 0.205491 0.384517 0.831140 0.045 Uiso 1 1 calc R U . . .
C31 C 0.9860(6) 0.4121(3) 0.6150(3) 0.0383(14) Uani 1 1 d . . . . .
H31 H 0.996403 0.450531 0.620790 0.046 Uiso 1 1 calc R U . . .
C112 C -0.4327(6) 0.5828(3) 0.8693(3) 0.0431(16) Uani 1 1 d . . . . .
H112 H -0.441383 0.546136 0.857577 0.052 Uiso 1 1 calc R U . . .
C45 C -0.1494(6) 0.3261(3) 0.8176(3) 0.0357(13) Uani 1 1 d . . . . .
H45 H -0.173928 0.292557 0.803219 0.043 Uiso 1 1 calc R U . . .
C28 C 0.9595(6) 0.3003(3) 0.5987(3) 0.0394(14) Uani 1 1 d . . . . .
H28 H 0.951208 0.261627 0.593115 0.047 Uiso 1 1 calc R U . . .
C88 C 0.3953(7) 0.5857(3) 0.6614(3) 0.0408(15) Uani 1 1 d . . . . .
H88A H 0.333922 0.615640 0.650419 0.049 Uiso 1 1 calc R U . . .
H88B H 0.390901 0.554090 0.637250 0.049 Uiso 1 1 calc R U . . .
C92 C 0.5667(6) 0.6535(3) 0.6814(3) 0.0343(13) Uani 1 1 d . . . . .
C107 C 0.7759(7) 0.6507(3) 0.6253(3) 0.0451(16) Uani 1 1 d . . . . .
H107 H 0.858849 0.666046 0.615097 0.054 Uiso 1 1 calc R U . . .
C87 C -0.2431(6) 0.5922(3) 0.7964(3) 0.0387(14) Uani 1 1 d . . . . .
H87A H -0.291592 0.569841 0.773403 0.046 Uiso 1 1 calc R U . . .
H87B H -0.200923 0.622996 0.771844 0.046 Uiso 1 1 calc R U . . .
C93 C -0.2170(6) 0.7093(3) 0.8336(3) 0.0403(15) Uani 1 1 d . . . . .
H93A H -0.215380 0.710847 0.792286 0.048 Uiso 1 1 calc R U . . .
H93B H -0.235368 0.747616 0.846249 0.048 Uiso 1 1 calc R U . . .
C30 C 1.0714(7) 0.3857(3) 0.5762(3) 0.0468(17) Uani 1 1 d . . . . .
H30 H 1.138569 0.406538 0.554769 0.056 Uiso 1 1 calc R U . . .
C162 C 0.9751(6) 0.1438(3) 0.5163(2) 0.0395(15) Uani 1 1 d . . . . .
H162 H 1.057500 0.153062 0.524985 0.047 Uiso 1 1 calc R U . . .
C26 C 0.7655(6) 0.2912(3) 0.6700(3) 0.0406(15) Uani 1 1 d . . . . .
H26A H 0.785291 0.250860 0.665058 0.049 Uiso 1 1 calc R U . . .
H26B H 0.760836 0.297335 0.710533 0.049 Uiso 1 1 calc R U . . .
C163 C 0.9414(7) 0.0900(3) 0.5159(2) 0.0405(15) Uani 1 1 d . . . . .
H163 H 0.998574 0.059996 0.524992 0.049 Uiso 1 1 calc R U . . .
C43 C -0.2052(7) 0.4036(3) 0.8735(3) 0.0440(16) Uani 1 1 d . . . . .
H43 H -0.267022 0.424190 0.896872 0.053 Uiso 1 1 calc R U . . .
C44 C -0.2390(6) 0.3552(3) 0.8528(3) 0.0401(15) Uani 1 1 d . . . . .
H44 H -0.323695 0.341596 0.862442 0.048 Uiso 1 1 calc R U . . .
C157 C 0.4356(7) 0.2268(4) 0.4451(3) 0.052(2) Uani 1 1 d . . . . .
H157 H 0.379360 0.257209 0.436199 0.062 Uiso 1 1 calc R U . . .
C33 C 0.7956(6) 0.4132(3) 0.6888(3) 0.0414(15) Uani 1 1 d . . . . .
H33A H 0.755091 0.385924 0.718184 0.050 Uiso 1 1 calc R U . . .
H33B H 0.844705 0.439820 0.707014 0.050 Uiso 1 1 calc R U . . .
C106 C 0.7409(7) 0.6053(3) 0.5997(4) 0.0505(18) Uani 1 1 d . . . . .
H106 H 0.800948 0.587935 0.572789 0.061 Uiso 1 1 calc R U . . .
C109 C -0.4086(7) 0.6894(3) 0.9048(3) 0.0451(16) Uani 1 1 d . . . . .
H109 H -0.400206 0.725890 0.917020 0.054 Uiso 1 1 calc R U . . .
C110 C -0.5080(7) 0.6562(4) 0.9305(3) 0.0532(19) Uani 1 1 d . . . . .
H110 H -0.567329 0.669735 0.960081 0.064 Uiso 1 1 calc R U . . .
C111 C -0.5199(7) 0.6025(3) 0.9123(3) 0.0520(18) Uani 1 1 d . . . . .
H111 H -0.588067 0.579465 0.929437 0.062 Uiso 1 1 calc R U . . .
C158 C 0.4001(7) 0.1742(4) 0.4448(3) 0.052(2) Uani 1 1 d . . . . .
H158 H 0.317521 0.165758 0.435623 0.063 Uiso 1 1 calc R U . . .
C29 C 1.0608(7) 0.3299(3) 0.5680(3) 0.0469(17) Uani 1 1 d . . . . .
H29 H 1.121375 0.311773 0.541905 0.056 Uiso 1 1 calc R U . . .
C105 C 0.6181(7) 0.5845(3) 0.6129(3) 0.0477(17) Uani 1 1 d . . . . .
H105 H 0.593673 0.553797 0.593840 0.057 Uiso 1 1 calc R U . . .
C166 C 0.2427(11) 0.4281(4) 1.0053(4) 0.074(3) Uani 1 1 d . . . . .
H166 H 0.250233 0.404129 1.040585 0.088 Uiso 1 1 calc R U . . .
Cl3 Cl 0.6440(5) 0.48713(15) 0.48553(15) 0.0689(11) Uani 0.619(5) 1 d . . P A 1
Cl4 Cl 0.7180(7) 0.36960(18) 0.48647(19) 0.095(2) Uani 0.619(5) 1 d . . P A 1
Cl5 Cl 0.9094(5) 0.4566(3) 0.4754(2) 0.139(3) Uani 0.619(5) 1 d . . P A 1
C2 C 0.7580(19) 0.4363(11) 0.5043(8) 0.070(6) Uani 0.619(5) 1 d . . P A 1
H2 H 0.755524 0.434945 0.546092 0.084 Uiso 0.619(5) 1 calc R U P A 1
Cl4A Cl 0.5896(6) 0.3939(3) 0.4807(2) 0.0630(16) Uani 0.381(5) 1 d . . P A 2
Cl3A Cl 0.7696(10) 0.4770(3) 0.4982(4) 0.095(3) Uani 0.381(5) 1 d . . P A 2
Cl5A Cl 0.8583(7) 0.3637(3) 0.4686(3) 0.086(2) Uani 0.381(5) 1 d . . P A 2
C2A C 0.742(4) 0.4043(19) 0.5074(15) 0.080(11) Uani 0.381(5) 1 d . . P A 2
H2A H 0.735364 0.391600 0.548210 0.096 Uiso 0.381(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S7 C6 1.770(5) . ?
S7 C8 1.743(6) . ?
S17 C16 1.766(5) . ?
S17 C18 1.740(6) . ?
S10 C6 1.755(6) . ?
S10 C9 1.738(6) . ?
S68 C69 1.747(6) . ?
S68 C67 1.821(6) . ?
S5 C1 1.763(5) . ?
S5 C4 1.745(6) . ?
S15 C11 1.754(5) . ?
S15 C14 1.737(5) . ?
S2 C1 1.750(5) . ?
S2 C3 1.736(6) . ?
S20 C16 1.752(5) . ?
S20 C19 1.739(6) . ?
S132 C133 1.745(6) . ?
S132 C131 1.814(6) . ?
S151 C150 1.749(5) . ?
S151 C152 1.742(7) . ?
S12 C11 1.757(5) . ?
S12 C13 1.747(6) . ?
S149 C145 1.758(6) . ?
S149 C148 1.739(7) . ?
S59 C51 1.753(6) . ?
S59 C60 1.806(6) . ?
S154 C150 1.765(6) . ?
S154 C153 1.744(6) . ?
S123 C124 1.802(6) . ?
S123 C115 1.742(6) . ?
S146 C145 1.759(6) . ?
S146 C147 1.755(7) . ?
S161 C160 1.756(6) . ?
S161 C162 1.743(7) . ?
S164 C160 1.772(6) . ?
S164 C163 1.744(7) . ?
S159 C155 1.779(6) . ?
S159 C158 1.742(8) . ?
S156 C155 1.750(7) . ?
S156 C157 1.756(8) . ?
Cl1 C166 1.773(11) . ?
Cl2 C166 1.734(10) . ?
Cl C166 1.718(11) . ?
F80 C77 1.350(7) . ?
F82 C36 1.347(7) . ?
F143 C102 1.330(8) . ?
F142 C104 1.350(7) . ?
F79 C78 1.344(7) . ?
F81 C37 1.341(7) . ?
F144 C101 1.347(8) . ?
F141 C103 1.343(8) . ?
O52 C53 1.328(7) . ?
O52 C54 1.457(7) . ?
O48 C21 1.371(7) . ?
O48 C47 1.435(7) . ?
O75 C72 1.336(7) . ?
O75 C76 1.446(7) . ?
O139 C136 1.334(7) . ?
O139 C140 1.452(7) . ?
O96 C98 1.376(7) . ?
O96 C94 1.432(7) . ?
O122 C121 1.336(7) . ?
O122 C120 1.459(7) . ?
O34 C35 1.370(8) . ?
O34 C33 1.466(7) . ?
O25 C24 1.378(7) . ?
O25 C26 1.428(7) . ?
O95 C97 1.381(7) . ?
O95 C93 1.435(8) . ?
O85 C83 1.356(8) . ?
O85 C87 1.452(7) . ?
O39 C38 1.367(8) . ?
O39 C40 1.452(8) . ?
N70 N71 1.337(7) . ?
N70 C69 1.331(7) . ?
O86 C84 1.352(8) . ?
O86 C88 1.461(8) . ?
N138 N137 1.345(6) . ?
N138 C133 1.328(7) . ?
N117 N119 1.342(7) . ?
N117 C115 1.338(7) . ?
N74 N73 1.317(7) . ?
N74 C69 1.356(7) . ?
N134 N135 1.314(7) . ?
N134 C133 1.361(7) . ?
N57 N55 1.337(7) . ?
N57 C51 1.335(7) . ?
N73 C72 1.348(7) . ?
N137 C136 1.329(7) . ?
N58 N56 1.313(7) . ?
N58 C51 1.360(7) . ?
N55 C53 1.323(7) . ?
N119 C121 1.317(7) . ?
N71 C72 1.324(7) . ?
N135 C136 1.345(7) . ?
N116 N118 1.312(7) . ?
N116 C115 1.360(7) . ?
N56 C53 1.361(7) . ?
N118 C121 1.368(8) . ?
C16 C11 1.349(7) . ?
C61 C66 1.389(8) . ?
C61 C67 1.508(7) . ?
C61 C62 1.387(8) . ?
C125 C126 1.400(8) . ?
C125 C130 1.392(8) . ?
C125 C131 1.510(8) . ?
C6 C1 1.342(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.391(8) . ?
C65 C64 1.397(8) . ?
C129 H129 0.9500 . ?
C129 C128 1.382(8) . ?
C129 C130 1.386(8) . ?
C66 H66 0.9500 . ?
C126 H126 0.9500 . ?
C126 C127 1.387(8) . ?
C64 C63 1.386(8) . ?
C64 C60 1.517(8) . ?
C128 C124 1.526(8) . ?
C128 C127 1.397(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.327(8) . ?
C22 C21 1.382(8) . ?
C22 C76 1.521(8) . ?
C22 C23 1.400(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.326(8) . ?
C124 H12A 0.9900 . ?
C124 H12B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C4 1.326(8) . ?
C130 H130 0.9500 . ?
C50 H50 0.9500 . ?
C50 C21 1.390(8) . ?
C50 C49 1.396(8) . ?
C150 C145 1.358(8) . ?
C13 H13 0.9500 . ?
C98 C100 1.394(9) . ?
C98 C114 1.390(8) . ?
C4 H4 0.9500 . ?
C27 C32 1.399(8) . ?
C27 C28 1.388(9) . ?
C27 C26 1.512(9) . ?
C127 H127 0.9500 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C46 C41 1.413(9) . ?
C46 C47 1.496(9) . ?
C46 C45 1.396(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.400(8) . ?
C100 C99 1.390(9) . ?
C100 C140 1.511(8) . ?
C114 H114 0.9500 . ?
C114 C113 1.397(9) . ?
C32 C31 1.398(9) . ?
C32 C33 1.502(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.328(8) . ?
C49 C24 1.389(8) . ?
C49 C54 1.513(8) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C153 H153 0.9500 . ?
C153 C152 1.334(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(8) . ?
C63 H63 0.9500 . ?
C77 C78 1.379(9) . ?
C77 C35 1.378(9) . ?
C37 C36 1.372(9) . ?
C37 C38 1.396(10) . ?
C78 C38 1.394(9) . ?
C99 H99 0.9500 . ?
C99 C97 1.390(8) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C92 1.519(9) . ?
C36 C35 1.398(9) . ?
C160 C155 1.336(9) . ?
C104 C83 1.381(10) . ?
C104 C103 1.374(10) . ?
C101 C102 1.367(10) . ?
C101 C83 1.402(10) . ?
C102 C84 1.399(10) . ?
C148 H148 0.9500 . ?
C148 C147 1.332(9) . ?
C9 H9 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C113 C97 1.398(9) . ?
C113 C120 1.503(8) . ?
C89 C91 1.414(9) . ?
C89 C112 1.391(9) . ?
C89 C87 1.497(9) . ?
C41 C42 1.378(9) . ?
C41 C40 1.506(9) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C108 H108 0.9500 . ?
C108 C92 1.379(9) . ?
C108 C107 1.399(9) . ?
C147 H147 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.397(10) . ?
C120 H12C 0.9900 . ?
C120 H12D 0.9900 . ?
C84 C103 1.403(9) . ?
C91 C93 1.508(9) . ?
C91 C109 1.399(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C18 H18 0.9500 . ?
C152 H152 0.9500 . ?
C90 C88 1.509(9) . ?
C90 C92 1.405(9) . ?
C90 C105 1.389(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C30 1.378(10) . ?
C112 H112 0.9500 . ?
C112 C111 1.386(11) . ?
C45 H45 0.9500 . ?
C45 C44 1.384(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.397(10) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C107 H107 0.9500 . ?
C107 C106 1.366(10) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C30 H30 0.9500 . ?
C30 C29 1.371(11) . ?
C162 H162 0.9500 . ?
C162 C163 1.344(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C163 H163 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.363(10) . ?
C44 H44 0.9500 . ?
C157 H157 0.9500 . ?
C157 C158 1.322(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C106 H106 0.9500 . ?
C106 C105 1.384(10) . ?
C109 H109 0.9500 . ?
C109 C110 1.385(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.397(12) . ?
C111 H111 0.9500 . ?
C158 H158 0.9500 . ?
C29 H29 0.9500 . ?
C105 H105 0.9500 . ?
C166 H166 1.0000 . ?
Cl3 C2 1.75(2) . ?
Cl4 C2 1.76(3) . ?
Cl5 C2 1.72(2) . ?
C2 H2 1.0000 . ?
Cl4A C2A 1.82(4) . ?
Cl3A C2A 1.77(4) . ?
Cl5A C2A 1.75(5) . ?
C2A H2A 1.0000 . ?

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
C8 S7 C6 94.5(3) . . ?
C18 S17 C16 94.1(3) . . ?
C9 S10 C6 94.9(3) . . ?
C69 S68 C67 100.8(3) . . ?
C4 S5 C1 94.2(3) . . ?
C14 S15 C11 94.9(3) . . ?
C3 S2 C1 94.5(3) . . ?
C19 S20 C16 94.9(3) . . ?
C133 S132 C131 100.5(3) . . ?
C152 S151 C150 94.6(3) . . ?
C13 S12 C11 94.4(3) . . ?
C148 S149 C145 94.8(3) . . ?
C51 S59 C60 102.3(3) . . ?
C153 S154 C150 94.2(3) . . ?
C115 S123 C124 102.7(3) . . ?
C147 S146 C145 94.4(3) . . ?
C162 S161 C160 95.2(3) . . ?
C163 S164 C160 95.0(3) . . ?
C158 S159 C155 94.7(4) . . ?
C155 S156 C157 94.9(4) . . ?
C53 O52 C54 117.4(4) . . ?
C21 O48 C47 117.7(4) . . ?
C72 O75 C76 117.7(4) . . ?
C136 O139 C140 117.7(4) . . ?
C98 O96 C94 117.9(5) . . ?
C121 O122 C120 116.5(5) . . ?
C35 O34 C33 115.0(5) . . ?
C24 O25 C26 119.4(5) . . ?
C97 O95 C93 119.1(5) . . ?
C83 O85 C87 116.1(5) . . ?
C38 O39 C40 118.4(5) . . ?
C69 N70 N71 117.3(5) . . ?
C84 O86 C88 118.2(5) . . ?
C133 N138 N137 117.3(5) . . ?
C115 N117 N119 117.1(5) . . ?
N73 N74 C69 117.3(5) . . ?
N135 N134 C133 117.7(5) . . ?
C51 N57 N55 117.2(5) . . ?
N74 N73 C72 116.6(5) . . ?
C136 N137 N138 116.3(5) . . ?
N56 N58 C51 117.4(5) . . ?
C53 N55 N57 117.3(5) . . ?
C121 N119 N117 117.3(5) . . ?
C72 N71 N70 116.7(5) . . ?
N134 N135 C136 116.3(5) . . ?
N118 N116 C115 118.4(5) . . ?
N58 N56 C53 116.9(5) . . ?
N116 N118 C121 115.8(5) . . ?
S20 C16 S17 114.8(3) . . ?
C11 C16 S17 121.5(4) . . ?
C11 C16 S20 123.7(4) . . ?
C66 C61 C67 120.6(5) . . ?
C62 C61 C66 118.6(5) . . ?
C62 C61 C67 120.6(5) . . ?
C126 C125 C131 120.8(5) . . ?
C130 C125 C126 118.2(5) . . ?
C130 C125 C131 120.9(5) . . ?
S10 C6 S7 114.5(3) . . ?
C1 C6 S7 121.8(4) . . ?
C1 C6 S10 123.6(4) . . ?
S2 C1 S5 115.1(3) . . ?
C6 C1 S5 121.6(4) . . ?
C6 C1 S2 123.3(4) . . ?
C66 C65 H65 119.9 . . ?
C66 C65 C64 120.2(5) . . ?
C64 C65 H65 119.9 . . ?
C128 C129 H129 119.7 . . ?
C128 C129 C130 120.7(5) . . ?
C130 C129 H129 119.7 . . ?
O139 C136 N135 113.4(5) . . ?
N137 C136 O139 119.5(5) . . ?
N137 C136 N135 127.1(5) . . ?
N57 C51 S59 120.6(4) . . ?
N57 C51 N58 125.2(5) . . ?
N58 C51 S59 114.2(4) . . ?
C61 C66 C65 121.2(5) . . ?
C61 C66 H66 119.4 . . ?
C65 C66 H66 119.4 . . ?
C125 C126 H126 119.8 . . ?
C127 C126 C125 120.4(5) . . ?
C127 C126 H126 119.8 . . ?
C65 C64 C60 123.9(5) . . ?
C63 C64 C65 118.6(5) . . ?
C63 C64 C60 117.5(5) . . ?
N138 C133 S132 120.7(4) . . ?
N138 C133 N134 125.3(5) . . ?
N134 C133 S132 114.0(4) . . ?
C129 C128 C124 124.0(5) . . ?
C129 C128 C127 118.7(5) . . ?
C127 C128 C124 117.3(5) . . ?
S15 C11 S12 114.8(3) . . ?
C16 C11 S15 122.8(4) . . ?
C16 C11 S12 122.4(4) . . ?
O75 C72 N73 113.3(5) . . ?
N71 C72 O75 119.9(5) . . ?
N71 C72 N73 126.7(5) . . ?
S20 C19 H19 121.2 . . ?
C18 C19 S20 117.5(4) . . ?
C18 C19 H19 121.2 . . ?
C21 C22 C76 118.6(5) . . ?
C21 C22 C23 119.8(5) . . ?
C23 C22 C76 121.4(5) . . ?
S15 C14 H14 121.1 . . ?
C13 C14 S15 117.8(4) . . ?
C13 C14 H14 121.1 . . ?
S123 C124 H12A 107.9 . . ?
S123 C124 H12B 107.9 . . ?
C128 C124 S123 117.6(4) . . ?
C128 C124 H12A 107.9 . . ?
C128 C124 H12B 107.9 . . ?
H12A C124 H12B 107.2 . . ?
S2 C3 H3 120.8 . . ?
C4 C3 S2 118.4(4) . . ?
C4 C3 H3 120.8 . . ?
O52 C53 N56 113.7(5) . . ?
N55 C53 O52 120.4(5) . . ?
N55 C53 N56 125.9(5) . . ?
C125 C130 H130 119.4 . . ?
C129 C130 C125 121.2(5) . . ?
C129 C130 H130 119.4 . . ?
C21 C50 H50 119.9 . . ?
C21 C50 C49 120.2(5) . . ?
C49 C50 H50 119.9 . . ?
S151 C150 S154 115.3(3) . . ?
C145 C150 S151 123.5(4) . . ?
C145 C150 S154 121.2(4) . . ?
S12 C13 H13 121.0 . . ?
C14 C13 S12 118.1(4) . . ?
C14 C13 H13 121.0 . . ?
N117 C115 S123 121.2(4) . . ?
N117 C115 N116 124.8(5) . . ?
N116 C115 S123 114.0(4) . . ?
N70 C69 S68 120.3(4) . . ?
N70 C69 N74 125.4(5) . . ?
N74 C69 S68 114.3(4) . . ?
O96 C98 C100 114.9(5) . . ?
O96 C98 C114 124.8(5) . . ?
C114 C98 C100 120.3(5) . . ?
O48 C21 C22 115.6(5) . . ?
O48 C21 C50 124.4(5) . . ?
C22 C21 C50 120.0(5) . . ?
S5 C4 H4 121.1 . . ?
C3 C4 S5 117.8(4) . . ?
C3 C4 H4 121.1 . . ?
C32 C27 C26 122.2(6) . . ?
C28 C27 C32 119.4(6) . . ?
C28 C27 C26 118.3(6) . . ?
C126 C127 C128 120.8(5) . . ?
C126 C127 H127 119.6 . . ?
C128 C127 H127 119.6 . . ?
S68 C67 H67A 108.4 . . ?
S68 C67 H67B 108.4 . . ?
C61 C67 S68 115.5(4) . . ?
C61 C67 H67A 108.4 . . ?
C61 C67 H67B 108.4 . . ?
H67A C67 H67B 107.5 . . ?
C41 C46 C47 122.9(6) . . ?
C45 C46 C41 117.9(6) . . ?
C45 C46 C47 119.1(6) . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.4(5) . . ?
C63 C62 H62 119.8 . . ?
C98 C100 C140 119.5(6) . . ?
C99 C100 C98 119.4(5) . . ?
C99 C100 C140 120.9(6) . . ?
C98 C114 H114 120.0 . . ?
C98 C114 C113 120.1(6) . . ?
C113 C114 H114 120.0 . . ?
C27 C32 C33 122.5(6) . . ?
C31 C32 C27 118.9(6) . . ?
C31 C32 C33 118.7(6) . . ?
S149 C145 S146 114.7(3) . . ?
C150 C145 S149 122.4(5) . . ?
C150 C145 S146 122.8(4) . . ?
S7 C8 H8 121.1 . . ?
C9 C8 S7 117.8(4) . . ?
C9 C8 H8 121.1 . . ?
C50 C49 C54 119.9(5) . . ?
C24 C49 C50 120.0(5) . . ?
C24 C49 C54 120.0(5) . . ?
O75 C76 C22 112.5(5) . . ?
O75 C76 H76A 109.1 . . ?
O75 C76 H76B 109.1 . . ?
C22 C76 H76A 109.1 . . ?
C22 C76 H76B 109.1 . . ?
H76A C76 H76B 107.8 . . ?
S154 C153 H153 121.0 . . ?
C152 C153 S154 118.0(5) . . ?
C152 C153 H153 121.0 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C64 C63 C62 120.9(5) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
O25 C24 C49 116.9(5) . . ?
O25 C24 C23 123.5(5) . . ?
C49 C24 C23 119.4(5) . . ?
F80 C77 C78 117.5(6) . . ?
F80 C77 C35 119.6(6) . . ?
C35 C77 C78 122.8(6) . . ?
F81 C37 C36 118.9(6) . . ?
F81 C37 C38 118.8(6) . . ?
C36 C37 C38 122.3(6) . . ?
F79 C78 C77 117.7(6) . . ?
F79 C78 C38 121.0(6) . . ?
C77 C78 C38 121.3(6) . . ?
C100 C99 H99 119.8 . . ?
C100 C99 C97 120.4(6) . . ?
C97 C99 H99 119.8 . . ?
O122 C121 N118 112.5(5) . . ?
N119 C121 O122 121.0(5) . . ?
N119 C121 N118 126.5(5) . . ?
O96 C94 H94A 110.0 . . ?
O96 C94 H94B 110.0 . . ?
O96 C94 C92 108.5(5) . . ?
H94A C94 H94B 108.4 . . ?
C92 C94 H94A 110.0 . . ?
C92 C94 H94B 110.0 . . ?
F82 C36 C37 118.9(6) . . ?
F82 C36 C35 119.5(6) . . ?
C37 C36 C35 121.6(6) . . ?
S161 C160 S164 114.4(3) . . ?
C155 C160 S161 121.7(5) . . ?
C155 C160 S164 124.0(5) . . ?
F142 C104 C83 119.3(6) . . ?
F142 C104 C103 117.4(6) . . ?
C103 C104 C83 123.3(6) . . ?
F144 C101 C102 118.8(6) . . ?
F144 C101 C83 118.9(6) . . ?
C102 C101 C83 122.3(7) . . ?
F143 C102 C101 119.5(7) . . ?
F143 C102 C84 118.4(6) . . ?
C101 C102 C84 122.1(7) . . ?
S149 C148 H148 121.0 . . ?
C147 C148 S149 118.0(5) . . ?
C147 C148 H148 121.0 . . ?
S10 C9 H9 120.9 . . ?
C8 C9 S10 118.3(4) . . ?
C8 C9 H9 120.9 . . ?
S59 C60 H60A 107.9 . . ?
S59 C60 H60B 107.9 . . ?
C64 C60 S59 117.6(4) . . ?
C64 C60 H60A 107.9 . . ?
C64 C60 H60B 107.9 . . ?
H60A C60 H60B 107.2 . . ?
C114 C113 C97 119.3(5) . . ?
C114 C113 C120 120.6(6) . . ?
C97 C113 C120 120.0(6) . . ?
O85 C83 C104 126.0(6) . . ?
O85 C83 C101 118.7(6) . . ?
C104 C83 C101 115.3(6) . . ?
C91 C89 C87 122.8(6) . . ?
C112 C89 C91 118.9(6) . . ?
C112 C89 C87 118.4(6) . . ?
O95 C97 C99 123.7(6) . . ?
O95 C97 C113 115.9(5) . . ?
C99 C97 C113 120.1(6) . . ?
C46 C41 C40 122.2(6) . . ?
C42 C41 C46 119.7(6) . . ?
C42 C41 C40 117.9(6) . . ?
S132 C131 H13A 108.3 . . ?
S132 C131 H13B 108.3 . . ?
C125 C131 S132 115.8(4) . . ?
C125 C131 H13A 108.3 . . ?
C125 C131 H13B 108.3 . . ?
H13A C131 H13B 107.4 . . ?
O139 C140 C100 112.0(5) . . ?
O139 C140 H14A 109.2 . . ?
O139 C140 H14B 109.2 . . ?
C100 C140 H14A 109.2 . . ?
C100 C140 H14B 109.2 . . ?
H14A C140 H14B 107.9 . . ?
C92 C108 H108 119.3 . . ?
C92 C108 C107 121.5(6) . . ?
C107 C108 H108 119.3 . . ?
S146 C147 H147 121.2 . . ?
C148 C147 S146 117.6(5) . . ?
C148 C147 H147 121.2 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.8(6) . . ?
C43 C42 H42 119.6 . . ?
O34 C35 C77 126.2(6) . . ?
O34 C35 C36 117.8(6) . . ?
C77 C35 C36 116.0(6) . . ?
O122 C120 C113 112.4(5) . . ?
O122 C120 H12C 109.1 . . ?
O122 C120 H12D 109.1 . . ?
C113 C120 H12C 109.1 . . ?
C113 C120 H12D 109.1 . . ?
H12C C120 H12D 107.8 . . ?
O86 C84 C102 116.6(6) . . ?
O86 C84 C103 127.6(7) . . ?
C102 C84 C103 115.7(6) . . ?
C89 C91 C93 122.1(6) . . ?
C109 C91 C89 119.3(6) . . ?
C109 C91 C93 118.6(6) . . ?
O48 C47 C46 108.6(5) . . ?
O48 C47 H47A 110.0 . . ?
O48 C47 H47B 110.0 . . ?
C46 C47 H47A 110.0 . . ?
C46 C47 H47B 110.0 . . ?
H47A C47 H47B 108.3 . . ?
O52 C54 C49 111.4(5) . . ?
O52 C54 H54A 109.3 . . ?
O52 C54 H54B 109.3 . . ?
C49 C54 H54A 109.3 . . ?
C49 C54 H54B 109.3 . . ?
H54A C54 H54B 108.0 . . ?
S17 C18 H18 120.7 . . ?
C19 C18 S17 118.6(4) . . ?
C19 C18 H18 120.7 . . ?
S151 C152 H152 121.0 . . ?
C153 C152 S151 118.0(5) . . ?
C153 C152 H152 121.0 . . ?
C92 C90 C88 123.5(6) . . ?
C105 C90 C88 117.0(6) . . ?
C105 C90 C92 119.2(6) . . ?
S156 C155 S159 114.4(3) . . ?
C160 C155 S159 122.4(5) . . ?
C160 C155 S156 123.2(5) . . ?
F141 C103 C104 118.6(6) . . ?
F141 C103 C84 120.1(6) . . ?
C104 C103 C84 121.2(7) . . ?
O39 C38 C37 115.7(6) . . ?
O39 C38 C78 128.3(6) . . ?
C78 C38 C37 115.9(6) . . ?
O39 C40 C41 109.2(5) . . ?
O39 C40 H40A 109.8 . . ?
O39 C40 H40B 109.8 . . ?
C41 C40 H40A 109.8 . . ?
C41 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
C32 C31 H31 119.6 . . ?
C30 C31 C32 120.7(6) . . ?
C30 C31 H31 119.6 . . ?
C89 C112 H112 119.4 . . ?
C111 C112 C89 121.2(7) . . ?
C111 C112 H112 119.4 . . ?
C46 C45 H45 119.1 . . ?
C44 C45 C46 121.8(6) . . ?
C44 C45 H45 119.1 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(6) . . ?
C29 C28 H28 119.4 . . ?
O86 C88 C90 109.2(6) . . ?
O86 C88 H88A 109.8 . . ?
O86 C88 H88B 109.8 . . ?
C90 C88 H88A 109.8 . . ?
C90 C88 H88B 109.8 . . ?
H88A C88 H88B 108.3 . . ?
C108 C92 C94 119.3(6) . . ?
C108 C92 C90 118.8(6) . . ?
C90 C92 C94 121.9(6) . . ?
C108 C107 H107 120.4 . . ?
C106 C107 C108 119.3(6) . . ?
C106 C107 H107 120.4 . . ?
O85 C87 C89 108.1(5) . . ?
O85 C87 H87A 110.1 . . ?
O85 C87 H87B 110.1 . . ?
C89 C87 H87A 110.1 . . ?
C89 C87 H87B 110.1 . . ?
H87A C87 H87B 108.4 . . ?
O95 C93 C91 109.0(5) . . ?
O95 C93 H93A 109.9 . . ?
O95 C93 H93B 109.9 . . ?
C91 C93 H93A 109.9 . . ?
C91 C93 H93B 109.9 . . ?
H93A C93 H93B 108.3 . . ?
C31 C30 H30 119.5 . . ?
C29 C30 C31 121.0(7) . . ?
C29 C30 H30 119.5 . . ?
S161 C162 H162 121.1 . . ?
C163 C162 S161 117.8(5) . . ?
C163 C162 H162 121.1 . . ?
O25 C26 C27 109.9(5) . . ?
O25 C26 H26A 109.7 . . ?
O25 C26 H26B 109.7 . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
S164 C163 H163 121.2 . . ?
C162 C163 S164 117.6(5) . . ?
C162 C163 H163 121.2 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.1(7) . . ?
C44 C43 H43 120.0 . . ?
C45 C44 H44 120.2 . . ?
C43 C44 C45 119.7(6) . . ?
C43 C44 H44 120.2 . . ?
S156 C157 H157 121.0 . . ?
C158 C157 S156 118.0(6) . . ?
C158 C157 H157 121.0 . . ?
O34 C33 C32 108.3(5) . . ?
O34 C33 H33A 110.0 . . ?
O34 C33 H33B 110.0 . . ?
C32 C33 H33A 110.0 . . ?
C32 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
C107 C106 H106 119.9 . . ?
C107 C106 C105 120.2(7) . . ?
C105 C106 H106 119.9 . . ?
C91 C109 H109 119.3 . . ?
C110 C109 C91 121.3(7) . . ?
C110 C109 H109 119.3 . . ?
C109 C110 H110 120.5 . . ?
C109 C110 C111 119.1(7) . . ?
C111 C110 H110 120.5 . . ?
C112 C111 C110 120.2(7) . . ?
C112 C111 H111 119.9 . . ?
C110 C111 H111 119.9 . . ?
S159 C158 H158 121.0 . . ?
C157 C158 S159 118.0(6) . . ?
C157 C158 H158 121.0 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 118.9(7) . . ?
C30 C29 H29 120.5 . . ?
C90 C105 H105 119.5 . . ?
C106 C105 C90 121.0(7) . . ?
C106 C105 H105 119.5 . . ?
Cl1 C166 H166 108.0 . . ?
Cl2 C166 Cl1 108.5(6) . . ?
Cl2 C166 H166 108.0 . . ?
Cl C166 Cl1 109.8(5) . . ?
Cl C166 Cl2 114.3(6) . . ?
Cl C166 H166 108.0 . . ?
Cl3 C2 Cl4 110.8(12) . . ?
Cl3 C2 H2 107.5 . . ?
Cl4 C2 H2 107.5 . . ?
Cl5 C2 Cl3 109.5(12) . . ?
Cl5 C2 Cl4 113.7(14) . . ?
Cl5 C2 H2 107.5 . . ?
Cl4A C2A H2A 110.1 . . ?
Cl3A C2A Cl4A 106(2) . . ?
Cl3A C2A H2A 110.1 . . ?
Cl5A C2A Cl4A 107(2) . . ?
Cl5A C2A Cl3A 113.4(18) . . ?
Cl5A C2A H2A 110.1 . . ?

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
S7 C6 C1 S5 -177.1(3) . . . . ?
S7 C6 C1 S2 0.7(7) . . . . ?
S7 C8 C9 S10 -0.7(7) . . . . ?
S17 C16 C11 S15 -0.6(7) . . . . ?
S17 C16 C11 S12 -179.6(3) . . . . ?
S10 C6 C1 S5 -0.7(7) . . . . ?
S10 C6 C1 S2 177.1(3) . . . . ?
S15 C14 C13 S12 0.4(7) . . . . ?
S2 C3 C4 S5 -0.2(7) . . . . ?
S20 C16 C11 S15 178.6(3) . . . . ?
S20 C16 C11 S12 -0.4(7) . . . . ?
S20 C19 C18 S17 0.4(7) . . . . ?
S151 C150 C145 S149 -179.1(3) . . . . ?
S151 C150 C145 S146 1.3(7) . . . . ?
S149 C148 C147 S146 -0.7(7) . . . . ?
S154 C150 C145 S149 -0.2(7) . . . . ?
S154 C150 C145 S146 -179.8(3) . . . . ?
S154 C153 C152 S151 -1.3(7) . . . . ?
S161 C160 C155 S159 -178.5(3) . . . . ?
S161 C160 C155 S156 0.5(7) . . . . ?
S161 C162 C163 S164 1.2(7) . . . . ?
S164 C160 C155 S159 1.4(7) . . . . ?
S164 C160 C155 S156 -179.6(3) . . . . ?
S156 C157 C158 S159 0.0(8) . . . . ?
F80 C77 C78 F79 -0.4(8) . . . . ?
F80 C77 C78 C38 177.7(5) . . . . ?
F80 C77 C35 O34 2.4(9) . . . . ?
F80 C77 C35 C36 -175.7(5) . . . . ?
F82 C36 C35 O34 1.2(9) . . . . ?
F82 C36 C35 C77 179.5(5) . . . . ?
F143 C102 C84 O86 1.9(8) . . . . ?
F143 C102 C84 C103 179.0(5) . . . . ?
F142 C104 C83 O85 -2.7(9) . . . . ?
F142 C104 C83 C101 176.6(5) . . . . ?
F142 C104 C103 F141 -1.2(9) . . . . ?
F142 C104 C103 C84 -179.2(5) . . . . ?
F79 C78 C38 O39 -0.3(10) . . . . ?
F79 C78 C38 C37 175.9(5) . . . . ?
F81 C37 C36 F82 -0.5(9) . . . . ?
F81 C37 C36 C35 -179.1(5) . . . . ?
F81 C37 C38 O39 -2.3(8) . . . . ?
F81 C37 C38 C78 -178.9(5) . . . . ?
F144 C101 C102 F143 -1.0(9) . . . . ?
F144 C101 C102 C84 -178.5(6) . . . . ?
F144 C101 C83 O85 0.4(9) . . . . ?
F144 C101 C83 C104 -179.0(5) . . . . ?
O96 C98 C100 C99 173.3(5) . . . . ?
O96 C98 C100 C140 -2.0(8) . . . . ?
O96 C98 C114 C113 -173.9(5) . . . . ?
O96 C94 C92 C108 123.5(6) . . . . ?
O96 C94 C92 C90 -58.1(8) . . . . ?
N70 N71 C72 O75 -178.5(5) . . . . ?
N70 N71 C72 N73 1.3(8) . . . . ?
O86 C84 C103 F141 2.2(10) . . . . ?
O86 C84 C103 C104 -179.9(6) . . . . ?
N138 N137 C136 O139 178.0(4) . . . . ?
N138 N137 C136 N135 -2.3(8) . . . . ?
N117 N119 C121 O122 179.8(5) . . . . ?
N117 N119 C121 N118 -0.8(8) . . . . ?
N74 N73 C72 O75 179.2(4) . . . . ?
N74 N73 C72 N71 -0.7(8) . . . . ?
N134 N135 C136 O139 -178.5(4) . . . . ?
N134 N135 C136 N137 1.8(8) . . . . ?
N57 N55 C53 O52 -178.8(5) . . . . ?
N57 N55 C53 N56 3.0(8) . . . . ?
N73 N74 C69 S68 -179.7(4) . . . . ?
N73 N74 C69 N70 -0.2(8) . . . . ?
N137 N138 C133 S132 -179.9(4) . . . . ?
N137 N138 C133 N134 0.6(8) . . . . ?
N58 N56 C53 O52 178.5(4) . . . . ?
N58 N56 C53 N55 -3.3(8) . . . . ?
N55 N57 C51 S59 177.2(4) . . . . ?
N55 N57 C51 N58 -3.2(8) . . . . ?
N119 N117 C115 S123 179.4(4) . . . . ?
N119 N117 C115 N116 0.8(8) . . . . ?
N71 N70 C69 S68 -179.7(4) . . . . ?
N71 N70 C69 N74 0.9(8) . . . . ?
N135 N134 C133 S132 179.4(4) . . . . ?
N135 N134 C133 N138 -1.0(8) . . . . ?
N116 N118 C121 O122 -179.6(5) . . . . ?
N116 N118 C121 N119 1.0(8) . . . . ?
N56 N58 C51 S59 -177.4(4) . . . . ?
N56 N58 C51 N57 2.9(8) . . . . ?
N118 N116 C115 S123 -179.4(4) . . . . ?
N118 N116 C115 N117 -0.6(8) . . . . ?
C16 S17 C18 C19 1.0(6) . . . . ?
C16 S20 C19 C18 -1.6(6) . . . . ?
C61 C62 C63 C64 0.7(8) . . . . ?
C125 C126 C127 C128 -0.8(8) . . . . ?
C6 S7 C8 C9 1.6(6) . . . . ?
C6 S10 C9 C8 -0.7(6) . . . . ?
C1 S5 C4 C3 -0.5(5) . . . . ?
C1 S2 C3 C4 0.8(5) . . . . ?
C65 C64 C63 C62 -1.0(8) . . . . ?
C65 C64 C60 S59 -15.7(7) . . . . ?
C129 C128 C124 S123 13.3(8) . . . . ?
C129 C128 C127 C126 0.1(8) . . . . ?
C136 O139 C140 C100 79.8(6) . . . . ?
C51 S59 C60 C64 78.3(5) . . . . ?
C51 N57 N55 C53 0.2(7) . . . . ?
C51 N58 N56 C53 0.3(7) . . . . ?
C66 C61 C67 S68 -120.1(5) . . . . ?
C66 C61 C62 C63 -0.2(8) . . . . ?
C66 C65 C64 C63 0.9(8) . . . . ?
C66 C65 C64 C60 -178.9(5) . . . . ?
C126 C125 C130 C129 -1.2(8) . . . . ?
C126 C125 C131 S132 -59.7(6) . . . . ?
C64 C65 C66 C61 -0.4(8) . . . . ?
C133 S132 C131 C125 -75.0(4) . . . . ?
C133 N138 N137 C136 1.0(7) . . . . ?
C133 N134 N135 C136 -0.1(7) . . . . ?
C128 C129 C130 C125 0.5(8) . . . . ?
C11 S15 C14 C13 -0.7(5) . . . . ?
C11 S12 C13 C14 0.2(5) . . . . ?
C72 O75 C76 C22 -81.6(6) . . . . ?
C19 S20 C16 S17 2.3(4) . . . . ?
C19 S20 C16 C11 -177.0(5) . . . . ?
C22 C23 C24 O25 169.6(5) . . . . ?
C22 C23 C24 C49 -5.3(9) . . . . ?
C14 S15 C11 S12 0.8(4) . . . . ?
C14 S15 C11 C16 -178.3(5) . . . . ?
C124 S123 C115 N117 -0.9(5) . . . . ?
C124 S123 C115 N116 178.0(4) . . . . ?
C124 C128 C127 C126 -178.9(5) . . . . ?
C3 S2 C1 S5 -1.1(4) . . . . ?
C3 S2 C1 C6 -179.1(5) . . . . ?
C53 O52 C54 C49 -73.4(6) . . . . ?
C130 C125 C126 C127 1.3(8) . . . . ?
C130 C125 C131 S132 123.4(5) . . . . ?
C130 C129 C128 C124 179.0(5) . . . . ?
C130 C129 C128 C127 0.1(8) . . . . ?
C50 C49 C24 O25 -167.8(5) . . . . ?
C50 C49 C24 C23 7.4(9) . . . . ?
C50 C49 C54 O52 -38.6(7) . . . . ?
C150 S151 C152 C153 0.2(5) . . . . ?
C150 S154 C153 C152 1.6(5) . . . . ?
C13 S12 C11 S15 -0.6(4) . . . . ?
C13 S12 C11 C16 178.4(5) . . . . ?
C115 S123 C124 C128 -76.9(5) . . . . ?
C115 N117 N119 C121 -0.1(7) . . . . ?
C115 N116 N118 C121 -0.2(7) . . . . ?
C69 S68 C67 C61 74.5(5) . . . . ?
C69 N70 N71 C72 -1.3(7) . . . . ?
C69 N74 N73 C72 0.1(7) . . . . ?
C98 O96 C94 C92 155.0(5) . . . . ?
C98 C100 C99 C97 1.6(9) . . . . ?
C98 C100 C140 O139 -160.9(5) . . . . ?
C98 C114 C113 C97 -0.2(8) . . . . ?
C98 C114 C113 C120 177.0(5) . . . . ?
C21 O48 C47 C46 -150.0(5) . . . . ?
C21 C22 C76 O75 164.5(5) . . . . ?
C21 C22 C23 C24 -1.4(9) . . . . ?
C21 C50 C49 C24 -3.0(9) . . . . ?
C21 C50 C49 C54 -178.3(5) . . . . ?
C4 S5 C1 S2 1.1(3) . . . . ?
C4 S5 C1 C6 179.0(5) . . . . ?
C27 C32 C31 C30 0.4(9) . . . . ?
C27 C32 C33 O34 -97.2(7) . . . . ?
C27 C28 C29 C30 -0.4(10) . . . . ?
C127 C128 C124 S123 -167.7(4) . . . . ?
C67 S68 C69 N70 0.5(5) . . . . ?
C67 S68 C69 N74 -179.9(4) . . . . ?
C67 C61 C66 C65 -176.9(5) . . . . ?
C67 C61 C62 C63 176.7(5) . . . . ?
C46 C41 C42 C43 0.1(10) . . . . ?
C46 C41 C40 O39 64.2(7) . . . . ?
C46 C45 C44 C43 0.3(10) . . . . ?
C62 C61 C66 C65 0.0(8) . . . . ?
C62 C61 C67 S68 63.1(6) . . . . ?
C100 C98 C114 C113 5.8(8) . . . . ?
C100 C99 C97 O95 -168.7(5) . . . . ?
C100 C99 C97 C113 4.0(9) . . . . ?
C114 C98 C100 C99 -6.5(8) . . . . ?
C114 C98 C100 C140 178.3(5) . . . . ?
C114 C113 C97 O95 168.5(5) . . . . ?
C114 C113 C97 C99 -4.7(8) . . . . ?
C114 C113 C120 O122 36.5(8) . . . . ?
C32 C27 C28 C29 -0.9(9) . . . . ?
C32 C27 C26 O25 73.9(8) . . . . ?
C32 C31 C30 C29 -1.7(10) . . . . ?
C145 S149 C148 C147 -3.1(6) . . . . ?
C145 S146 C147 C148 4.1(6) . . . . ?
C8 S7 C6 S10 -2.1(4) . . . . ?
C8 S7 C6 C1 174.6(5) . . . . ?
C49 C50 C21 O48 174.3(5) . . . . ?
C49 C50 C21 C22 -3.7(9) . . . . ?
C76 O75 C72 N73 -177.5(5) . . . . ?
C76 O75 C72 N71 2.3(7) . . . . ?
C76 C22 C21 O48 3.2(8) . . . . ?
C76 C22 C21 C50 -178.6(5) . . . . ?
C76 C22 C23 C24 -176.8(5) . . . . ?
C153 S154 C150 S151 -1.4(3) . . . . ?
C153 S154 C150 C145 179.7(5) . . . . ?
C23 C22 C21 O48 -172.3(5) . . . . ?
C23 C22 C21 C50 5.9(8) . . . . ?
C23 C22 C76 O75 -20.0(8) . . . . ?
C63 C64 C60 S59 164.5(4) . . . . ?
C24 O25 C26 C27 -157.4(5) . . . . ?
C24 C49 C54 O52 146.1(5) . . . . ?
C77 C78 C38 O39 -178.3(6) . . . . ?
C77 C78 C38 C37 -2.1(9) . . . . ?
C37 C36 C35 O34 179.9(6) . . . . ?
C37 C36 C35 C77 -1.8(9) . . . . ?
C78 C77 C35 O34 -179.0(6) . . . . ?
C78 C77 C35 C36 2.8(9) . . . . ?
C99 C100 C140 O139 24.0(8) . . . . ?
C121 O122 C120 C113 76.9(6) . . . . ?
C94 O96 C98 C100 -164.6(5) . . . . ?
C94 O96 C98 C114 15.2(8) . . . . ?
C36 C37 C38 O39 179.8(6) . . . . ?
C36 C37 C38 C78 3.1(9) . . . . ?
C160 S161 C162 C163 -1.4(5) . . . . ?
C160 S164 C163 C162 -0.3(5) . . . . ?
C101 C102 C84 O86 179.5(6) . . . . ?
C101 C102 C84 C103 -3.5(9) . . . . ?
C102 C101 C83 O85 -179.2(6) . . . . ?
C102 C101 C83 C104 1.4(9) . . . . ?
C102 C84 C103 F141 -174.5(5) . . . . ?
C102 C84 C103 C104 3.5(9) . . . . ?
C148 S149 C145 S146 5.8(4) . . . . ?
C148 S149 C145 C150 -173.8(5) . . . . ?
C9 S10 C6 S7 1.8(4) . . . . ?
C9 S10 C6 C1 -174.8(5) . . . . ?
C60 S59 C51 N57 3.7(5) . . . . ?
C60 S59 C51 N58 -175.9(4) . . . . ?
C60 C64 C63 C62 178.8(5) . . . . ?
C83 O85 C87 C89 -143.3(6) . . . . ?
C83 C104 C103 F141 176.9(6) . . . . ?
C83 C104 C103 C84 -1.1(10) . . . . ?
C83 C101 C102 F143 178.6(6) . . . . ?
C83 C101 C102 C84 1.1(10) . . . . ?
C89 C91 C93 O95 -71.7(8) . . . . ?
C89 C91 C109 C110 -0.4(11) . . . . ?
C89 C112 C111 C110 -0.6(11) . . . . ?
C97 O95 C93 C91 151.3(5) . . . . ?
C97 C113 C120 O122 -146.3(5) . . . . ?
C41 C46 C47 O48 60.4(7) . . . . ?
C41 C46 C45 C44 1.3(9) . . . . ?
C41 C42 C43 C44 1.5(11) . . . . ?
C131 S132 C133 N138 -3.5(5) . . . . ?
C131 S132 C133 N134 176.1(4) . . . . ?
C131 C125 C126 C127 -175.7(5) . . . . ?
C131 C125 C130 C129 175.8(5) . . . . ?
C140 O139 C136 N137 -2.4(7) . . . . ?
C140 O139 C136 N135 177.9(5) . . . . ?
C140 C100 C99 C97 176.7(5) . . . . ?
C108 C107 C106 C105 2.8(12) . . . . ?
C147 S146 C145 S149 -6.0(4) . . . . ?
C147 S146 C145 C150 173.6(5) . . . . ?
C42 C41 C40 O39 -121.2(6) . . . . ?
C42 C43 C44 C45 -1.6(10) . . . . ?
C35 O34 C33 C32 138.0(6) . . . . ?
C35 C77 C78 F79 -179.0(5) . . . . ?
C35 C77 C78 C38 -0.9(10) . . . . ?
C120 O122 C121 N119 -5.1(8) . . . . ?
C120 O122 C121 N118 175.4(5) . . . . ?
C120 C113 C97 O95 -8.7(8) . . . . ?
C120 C113 C97 C99 178.1(5) . . . . ?
C84 O86 C88 C90 157.7(5) . . . . ?
C91 C89 C112 C111 0.2(10) . . . . ?
C91 C89 C87 O85 98.1(7) . . . . ?
C91 C109 C110 C111 0.0(12) . . . . ?
C47 O48 C21 C22 162.2(5) . . . . ?
C47 O48 C21 C50 -15.9(8) . . . . ?
C47 C46 C41 C42 174.7(6) . . . . ?
C47 C46 C41 C40 -10.8(9) . . . . ?
C47 C46 C45 C44 -175.0(6) . . . . ?
C54 O52 C53 N55 0.1(7) . . . . ?
C54 O52 C53 N56 178.4(4) . . . . ?
C54 C49 C24 O25 7.4(8) . . . . ?
C54 C49 C24 C23 -177.3(5) . . . . ?
C18 S17 C16 S20 -2.1(4) . . . . ?
C18 S17 C16 C11 177.2(5) . . . . ?
C152 S151 C150 S154 0.9(3) . . . . ?
C152 S151 C150 C145 179.8(5) . . . . ?
C155 S159 C158 C157 0.0(6) . . . . ?
C155 S156 C157 C158 0.0(6) . . . . ?
C103 C104 C83 O85 179.3(6) . . . . ?
C103 C104 C83 C101 -1.4(9) . . . . ?
C38 O39 C40 C41 -161.9(5) . . . . ?
C38 C37 C36 F82 177.5(6) . . . . ?
C38 C37 C36 C35 -1.2(10) . . . . ?
C40 O39 C38 C37 158.7(5) . . . . ?
C40 O39 C38 C78 -25.1(9) . . . . ?
C40 C41 C42 C43 -174.6(6) . . . . ?
C31 C32 C33 O34 84.7(7) . . . . ?
C31 C30 C29 C28 1.7(11) . . . . ?
C112 C89 C91 C93 -178.1(6) . . . . ?
C112 C89 C91 C109 0.2(10) . . . . ?
C112 C89 C87 O85 -82.6(7) . . . . ?
C45 C46 C41 C42 -1.4(9) . . . . ?
C45 C46 C41 C40 173.1(6) . . . . ?
C45 C46 C47 O48 -123.5(6) . . . . ?
C28 C27 C32 C31 0.9(9) . . . . ?
C28 C27 C32 C33 -177.2(6) . . . . ?
C28 C27 C26 O25 -108.5(6) . . . . ?
C88 O86 C84 C102 -155.9(5) . . . . ?
C88 O86 C84 C103 27.4(9) . . . . ?
C88 C90 C92 C94 8.8(10) . . . . ?
C88 C90 C92 C108 -172.9(6) . . . . ?
C88 C90 C105 C106 174.8(7) . . . . ?
C92 C108 C107 C106 -1.3(11) . . . . ?
C92 C90 C88 O86 -60.7(8) . . . . ?
C92 C90 C105 C106 0.4(11) . . . . ?
C107 C108 C92 C94 177.7(6) . . . . ?
C107 C108 C92 C90 -0.7(10) . . . . ?
C107 C106 C105 C90 -2.4(13) . . . . ?
C87 O85 C83 C104 -48.5(8) . . . . ?
C87 O85 C83 C101 132.3(6) . . . . ?
C87 C89 C91 C93 1.2(10) . . . . ?
C87 C89 C91 C109 179.5(6) . . . . ?
C87 C89 C112 C111 -179.1(6) . . . . ?
C93 O95 C97 C99 -32.4(8) . . . . ?
C93 O95 C97 C113 154.6(5) . . . . ?
C93 C91 C109 C110 178.0(7) . . . . ?
C162 S161 C160 S164 1.2(4) . . . . ?
C162 S161 C160 C155 -178.9(5) . . . . ?
C26 O25 C24 C49 -156.7(5) . . . . ?
C26 O25 C24 C23 28.3(8) . . . . ?
C26 C27 C32 C31 178.4(6) . . . . ?
C26 C27 C32 C33 0.3(9) . . . . ?
C26 C27 C28 C29 -178.5(6) . . . . ?
C163 S164 C160 S161 -0.7(4) . . . . ?
C163 S164 C160 C155 179.4(5) . . . . ?
C157 S156 C155 S159 0.0(4) . . . . ?
C157 S156 C155 C160 -179.1(5) . . . . ?
C33 O34 C35 C77 46.2(8) . . . . ?
C33 O34 C35 C36 -135.7(6) . . . . ?
C33 C32 C31 C30 178.6(6) . . . . ?
C109 C91 C93 O95 110.0(7) . . . . ?
C109 C110 C111 C112 0.4(12) . . . . ?
C158 S159 C155 S156 0.0(4) . . . . ?
C158 S159 C155 C160 179.1(5) . . . . ?
C105 C90 C88 O86 125.2(7) . . . . ?
C105 C90 C92 C94 -177.2(6) . . . . ?
C105 C90 C92 C108 1.1(10) . . . . ?

_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 2.217
_oxdiff_exptl_absorpt_empirical_full_min 0.324
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_23a-ttf-dce-hex_auto_auto_tw
_database_code_depnum_ccdc_archive 'CCDC 2261292'
loop_
_audit_author_name
_audit_author_address
'Mei-Xiang Wang'
;Tsinghua University
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_audit_creation_date             2023-04-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C6 H4 S4, C42 H30 F4 N8 O6 S2, 0.75(C2 H4 Cl2)'
_chemical_formula_sum            'C49.50 H37 Cl1.50 F4 N8 O6 S6'
_chemical_formula_weight         1161.40
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.6988(4)
_cell_length_b                   17.9646(7)
_cell_length_c                   27.0532(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.936(5)
_cell_angle_gamma                90
_cell_volume                     5180.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37838
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      76.7300
_cell_measurement_theta_min      3.0820
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.397
_exptl_absorpt_coefficient_mu    3.772
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.78a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2382
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1474
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            97629
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.906
_diffrn_reflns_theta_min         2.460
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.891
_reflns_Friedel_fraction_max     0.828
_reflns_number_gt                15956
_reflns_number_total             19867
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 
;
 Flack x determined using 5338 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.105(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1346
_refine_ls_number_reflns         19867
_refine_ls_number_restraints     429
_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.1297
_refine_ls_restrained_S_all      1.044
_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)+(0.0500P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2950
_refine_ls_wR_factor_ref         0.3081
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.803(3)
 0.197(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C3F-C9
 1.45 with sigma of 0.02
 C8-Cl6
 1.65 with sigma of 0.02
 C3-C8
 1.55 with sigma of 0.02
 C15-C21
 1.5 with sigma of 0.02
 C21-Cl2
 1.7 with sigma of 0.02
 C15-Cl19
 1.7 with sigma of 0.02
4. Rigid bond restraints
 C1, C46, C3C, C2Z, C2T, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C17, C14, C41, C40, C70, C57
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, C2R, C12, C2H, C27, C1K, C45, O23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3F, C3B, C1B, C3K, C44, C3L
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, C9, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2, Cl19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, S1, N1, N11, N9, C6, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, Cl1, C8, Cl6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C39, C37, C2J, C2X, C22, C16, F7, F12, F, F6, O1, O3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C2L, C42, S4, C28, S5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1V, C36, C1Y, C1A, C31, C1G, F1, O10, F4, F9, F8, O23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O10, C2U, C14, C17, C57, C70, C40, C41, C1Q
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, Cl19, C21, Cl2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3M, C30, C1I, C2N, C2C, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3C, C2Z, C2T, C19, C1, C46
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C70 \\sim C57 \\sim C17 \\sim C14 \\sim C41 \\sim C40: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C9 \\sim O3 \\sim C16: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C39 \\sim C37 \\sim C2J \\sim C2X \\sim C22 \\sim C16 \\sim F7 \\sim F12 \\sim
F \\sim F6 \\sim O1 \\sim O3: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C1V \\sim C36 \\sim C1Y \\sim C1A \\sim C31 \\sim C1G \\sim F1 \\sim O10 \\sim
F4 \\sim F9 \\sim F8 \\sim O23: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C3C \\sim C2Z \\sim C2T \\sim C19 \\sim C1 \\sim C46: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C45) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C2U) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3M) \\sim Ueq, Uanis(C3D) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1Q) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
6. Others
 Fixed Sof: Cl6(0.5) C8(0.5) H8A(0.5) H8B(0.5) Cl1(0.5) C3(0.5) H3A(0.5)
 H3B(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C13(H13A,H13B), C18(H18A,H18B), C1Q(H1QA,H1QB), C1R(H1RA,H1RB),
 C29(H29A,H29B), C2A(H2AA,H2AB), C2K(H2KA,H2KB), C2M(H2MA,H2MB), C2U(H2UA,H2UB),
  C33(H33A,H33B), C3D(H3DA,H3DB), C3E(H3EA,H3EB), C3H(H3HA,H3HB), C45(H45A,
 H45B), C9(H9A,H9B), C8(H8A,H8B), C3(H3A,H3B), C21(H21A,H21B), C15(H15A,H15B)
7.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C40(H40), C17(H17), C43(H43), C1F(H1F), C1K(H1K), C1N(H1N), C1W(H1W),
 C1X(H1X), C25(H25), C27(H27), C2C(H2C), C2E(H2E), C2F(H2F), C2H(H2H), C2L(H2L),
  C2N(H2N), C2O(H2O), C2P(H2P), C2Q(H2Q), C2W(H2W), C2Y(H2Y), C30(H30),
 C34(H34), C1B(H1B), C3K(H3K), C44(H44), C3L(H3L), C3M(H3M), C42(H42), C70(H70),
  C57(H57), C1(H1), C2Z(H2Z), C3C(H3C), C46(H46)
7.c Fitted hexagon refined as free rotating group:
 C3B(C1B,C3K,C44,C3L,C3F), C1(C19,C2T,C2Z,C3C,C46)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S13 S 1.3197(5) 0.2759(3) 0.5586(2) 0.0598(13) Uani 1 1 d . . . . .
S S 1.4566(4) 0.4171(3) 0.5506(2) 0.0550(12) Uani 1 1 d . . . . .
S3 S 0.6014(6) 0.5871(3) 0.6634(2) 0.0617(13) Uani 1 1 d . . . . .
S4 S 1.2020(6) 0.5104(3) 0.5664(3) 0.078(2) Uani 1 1 d . U . . .
S1 S 0.9902(6) 0.2004(3) 0.6643(2) 0.0730(16) Uani 1 1 d . U . . .
S5 S 1.0627(5) 0.3689(3) 0.5736(3) 0.0757(19) Uani 1 1 d . U . . .
S6 S 0.0312(5) 0.5791(3) -0.0608(2) 0.0603(13) Uani 1 1 d . . . . .
S9 S 0.8629(6) 0.7598(3) -0.1655(2) 0.0670(15) Uani 1 1 d . . . . .
S10 S 0.4843(6) 0.3703(3) -0.1726(2) 0.0683(15) Uani 1 1 d . . . . .
S7 S 0.2937(5) 0.6705(3) -0.0568(3) 0.0640(15) Uani 1 1 d . . . . .
S8 S 0.4251(5) 0.5332(3) -0.0822(3) 0.084(2) Uani 1 1 d . . . . .
S2 S 0.1616(6) 0.4408(3) -0.0847(3) 0.085(2) Uani 1 1 d . . . . .
O O 0.6316(12) 0.5855(7) 0.4571(5) 0.046(3) Uani 1 1 d . . . . .
F1 F 0.6299(12) 0.2419(7) 0.3136(6) 0.078(4) Uani 1 1 d . U . . .
Cl2 Cl 0.5799(17) 0.6943(8) 0.3190(5) 0.203(7) Uani 1 1 d D U . . .
O42 O 0.8412(11) 0.1948(7) 0.4590(6) 0.053(3) Uani 1 1 d . . . . .
O4 O 0.5151(10) 0.3115(7) 0.4165(5) 0.048(3) Uani 1 1 d . . . . .
C4 C 0.6245(17) 0.4320(8) 0.4307(6) 0.037(4) Uani 1 1 d . . . . .
H4 H 0.548046 0.459195 0.427827 0.044 Uiso 1 1 calc R U . . .
N9 N 0.7893(13) 0.2241(7) 0.5375(7) 0.049(3) Uani 1 1 d . U . . .
N20 N 0.7280(13) 0.5519(8) 0.5338(6) 0.044(3) Uani 1 1 d . . . . .
N11 N 0.8211(14) 0.2256(8) 0.5865(7) 0.049(3) Uani 1 1 d . U . . .
O5 O 0.9555(12) 0.4698(7) 0.4448(7) 0.062(4) Uani 1 1 d . . . . .
C5 C 1.0709(16) 0.4334(10) 0.4330(9) 0.056(6) Uani 1 1 d . . . . .
H5A H 1.122099 0.420756 0.464122 0.068 Uiso 1 1 calc R U . . .
H5B H 1.050280 0.386532 0.414859 0.068 Uiso 1 1 calc R U . . .
N13 N 0.7238(16) 0.5510(8) 0.5823(6) 0.047(4) Uani 1 1 d . . . . .
C2 C 0.6300(15) 0.5825(9) 0.5062(7) 0.043(4) Uani 1 1 d . . . . .
O14 O 0.5500(14) 0.6293(7) 0.0607(6) 0.064(4) Uani 1 1 d . . . . .
N15 N 0.5234(15) 0.6093(8) 0.5221(6) 0.049(4) Uani 1 1 d . . . . .
O16 O 0.9873(12) 0.4687(7) 0.0674(5) 0.051(3) Uani 1 1 d . . . . .
N3 N 0.5169(17) 0.6098(8) 0.5706(7) 0.053(4) Uani 1 1 d . . . . .
F F 0.8701(14) 0.3968(7) 0.1738(5) 0.074(3) Uani 1 1 d . U . . .
O1 O 1.0817(18) 0.4763(9) 0.1970(6) 0.074(3) Uani 1 1 d . U . . .
O2 O 0.6566(11) 0.3561(7) 0.0296(5) 0.046(3) Uani 1 1 d . . . . .
N6 N 0.9864(13) 0.1712(9) 0.5235(7) 0.054(4) Uani 1 1 d . U . . .
C41 C 0.2989(16) 0.3017(10) 0.3883(9) 0.052(4) Uani 1 1 d . U . . .
C6 C 0.8685(15) 0.1969(8) 0.5093(9) 0.049(4) Uani 1 1 d . U . . .
F12 F 1.0492(16) 0.6325(8) 0.2129(5) 0.086(4) Uani 1 1 d . U . . .
F4 F 0.4788(13) 0.4829(9) 0.2756(5) 0.082(4) Uani 1 1 d . U . . .
C7 C 0.7665(18) 0.6294(10) 0.0613(7) 0.045(4) Uani 1 1 d . . . . .
F8 F 0.8538(12) 0.2949(8) 0.3339(7) 0.088(5) Uani 1 1 d . U . . .
O10 O 0.4321(15) 0.3284(11) 0.2824(6) 0.075(4) Uani 1 1 d . U . . .
F9 F 0.7040(14) 0.5380(9) 0.2988(6) 0.092(5) Uani 1 1 d . U . . .
F6 F 0.6449(15) 0.4565(8) 0.1645(6) 0.091(4) Uani 1 1 d . U . . .
C10 C 0.6564(19) 0.5886(11) 0.0565(8) 0.051(4) Uani 1 1 d . . . . .
C11 C 0.6152(16) 0.5807(10) 0.6002(8) 0.050(5) Uani 1 1 d . . . . .
O12 O 0.8789(12) 0.7445(7) 0.0428(5) 0.050(3) Uani 1 1 d . . . . .
C12 C 1.1416(17) 0.4810(10) 0.4033(9) 0.052(4) Uani 1 1 d . U . . .
C13 C 0.750(2) 0.5539(9) 0.4368(8) 0.054(5) Uani 1 1 d . . . . .
H13A H 0.826052 0.569434 0.457782 0.065 Uiso 1 1 calc R U . . .
H13B H 0.757490 0.571281 0.402451 0.065 Uiso 1 1 calc R U . . .
C14 C 0.2630(16) 0.3060(10) 0.3359(9) 0.054(4) Uani 1 1 d . U . . .
N2 N 0.9724(15) 0.7729(8) -0.0253(7) 0.052(4) Uani 1 1 d . . . . .
C40 C 0.237(2) 0.2554(13) 0.4193(12) 0.079(5) Uani 1 1 d . U . . .
H40 H 0.262486 0.253248 0.453762 0.095 Uiso 1 1 calc R U . . .
N1 N 1.0196(15) 0.1731(10) 0.5720(8) 0.059(4) Uani 1 1 d . U . . .
C17 C 0.167(2) 0.2609(14) 0.3150(11) 0.074(5) Uani 1 1 d . U . . .
H17 H 0.146996 0.261073 0.280158 0.089 Uiso 1 1 calc R U . . .
C18 C 0.7707(19) 0.7125(11) 0.0657(9) 0.056(5) Uani 1 1 d . . . . .
H18A H 0.692273 0.733686 0.049415 0.067 Uiso 1 1 calc R U . . .
H18B H 0.775793 0.726454 0.101202 0.067 Uiso 1 1 calc R U . . .
Cl19 Cl 0.706(2) 0.9115(13) 0.2941(8) 0.258(10) Uani 1 1 d D U . . .
F7 F 0.8323(18) 0.6933(8) 0.1996(6) 0.104(4) Uani 1 1 d . U . . .
C38 C 0.9346(18) 0.2004(9) 0.6021(8) 0.051(4) Uani 1 1 d . U . . .
C43 C 1.478(2) 0.2715(12) 0.5513(8) 0.058(5) Uani 1 1 d . . . . .
H43 H 1.520764 0.225284 0.549023 0.069 Uiso 1 1 calc R U . . .
N1C N 0.4750(15) 0.3316(8) -0.0812(7) 0.052(4) Uani 1 1 d . . . . .
N1D N 0.5131(14) 0.3287(8) -0.0340(7) 0.052(4) Uani 1 1 d . . . . .
C1E C 0.7683(16) 0.4722(9) 0.0519(7) 0.041(4) Uani 1 1 d . . . . .
C1F C 0.550(2) 0.5420(12) -0.2124(10) 0.065(6) Uani 1 1 d . . . . .
H1F H 0.469743 0.525176 -0.225945 0.078 Uiso 1 1 calc R U . . .
C1G C 0.764(2) 0.3429(15) 0.3179(11) 0.078(6) Uani 1 1 d . U . . .
C1H C 0.8834(17) 0.5118(9) 0.0606(7) 0.042(4) Uani 1 1 d . . . . .
C1I C 0.7727(19) 0.4693(12) 0.6884(8) 0.056(5) Uani 1 1 d . U . . .
C1K C 1.2884(19) 0.5634(15) 0.3422(13) 0.086(8) Uani 1 1 d . U . . .
H1K H 1.336440 0.592520 0.321504 0.103 Uiso 1 1 calc R U . . .
C1A C 0.689(2) 0.4647(15) 0.3013(9) 0.075(6) Uani 1 1 d . U . . .
C1L C 0.1715(19) 0.5384(11) -0.0703(9) 0.056(5) Uani 1 1 d . . . . .
N1M N 0.7720(14) 0.7131(8) -0.0321(6) 0.047(4) Uani 1 1 d . . . . .
C1N C 0.8440(16) 0.3513(10) 0.4454(8) 0.049(5) Uani 1 1 d . . . . .
H1N H 0.920725 0.324756 0.451044 0.058 Uiso 1 1 calc R U . . .
C1O C 0.7342(16) 0.3118(10) 0.4394(8) 0.045(4) Uani 1 1 d . . . . .
N1P N 0.6667(15) 0.3910(9) -0.0978(6) 0.051(4) Uani 1 1 d . . . . .
C1Q C 0.4021(15) 0.3518(12) 0.4134(10) 0.065(6) Uani 1 1 d . U . . .
H1QA H 0.410445 0.397687 0.393713 0.078 Uiso 1 1 calc R U . . .
H1QB H 0.380813 0.366059 0.447007 0.078 Uiso 1 1 calc R U . . .
C1R C 0.724(2) 0.2302(11) 0.4376(10) 0.063(6) Uani 1 1 d . . . . .
H1RA H 0.706703 0.213942 0.402750 0.076 Uiso 1 1 calc R U . . .
H1RB H 0.653566 0.214014 0.456336 0.076 Uiso 1 1 calc R U . . .
C1S C 0.7347(19) 0.4684(9) 0.4381(7) 0.046(4) Uani 1 1 d . . . . .
N1T N 0.7705(16) 0.7155(8) -0.0815(8) 0.058(4) Uani 1 1 d . . . . .
C1U C 0.8477(17) 0.4276(11) 0.4437(8) 0.051(5) Uani 1 1 d . . . . .
C1V C 0.647(2) 0.3112(14) 0.3090(9) 0.064(5) Uani 1 1 d . U . . .
C1W C 1.539(2) 0.3374(12) 0.5490(10) 0.067(6) Uani 1 1 d . . . . .
H1W H 1.627242 0.338652 0.546428 0.080 Uiso 1 1 calc R U . . .
C1X C 0.570(3) 0.6149(12) -0.2109(9) 0.074(7) Uani 1 1 d . . . . .
H1X H 0.509176 0.648931 -0.224997 0.088 Uiso 1 1 calc R U . . .
C1Y C 0.571(2) 0.4378(15) 0.2914(9) 0.070(5) Uani 1 1 d . U . . .
C1Z C 0.636(2) 0.4897(12) -0.1958(7) 0.055(5) Uani 1 1 d . . . . .
C20 C 0.830(2) 0.3166(13) 0.6895(8) 0.063(5) Uani 1 1 d . U . . .
N21 N 0.7015(15) 0.3879(8) -0.0502(7) 0.050(4) Uani 1 1 d . . . . .
C22 C 0.740(3) 0.5037(15) 0.1775(10) 0.083(3) Uani 1 1 d . U . . .
C23 C 0.6223(17) 0.3545(10) 0.4273(8) 0.047(4) Uani 1 1 d . . . . .
C24 C 0.2839(18) 0.5760(12) -0.0691(11) 0.072(7) Uani 1 1 d . . . . .
C25 C 0.6538(17) 0.5100(9) 0.0514(7) 0.042(4) Uani 1 1 d . . . . .
H25 H 0.576481 0.483807 0.047792 0.051 Uiso 1 1 calc R U . . .
C26 C 0.6244(15) 0.3587(9) -0.0193(8) 0.044(4) Uani 1 1 d . . . . .
C27 C 1.3232(19) 0.5592(11) 0.3903(12) 0.072(6) Uani 1 1 d . U . . .
H27 H 1.396203 0.584306 0.404164 0.087 Uiso 1 1 calc R U . . .
C28 C 1.2102(18) 0.4125(12) 0.5658(8) 0.052(4) Uani 1 1 d . U . . .
C29 C 0.762(2) 0.5518(11) 0.6873(9) 0.060(5) Uani 1 1 d . . . . .
H29A H 0.825135 0.571988 0.666067 0.072 Uiso 1 1 calc R U . . .
H29B H 0.782752 0.571226 0.721299 0.072 Uiso 1 1 calc R U . . .
C2A C 0.711(2) 0.7239(11) -0.1846(9) 0.068(7) Uani 1 1 d . . . . .
H2AA H 0.652468 0.744718 -0.161834 0.081 Uiso 1 1 calc R U . . .
H2AB H 0.686372 0.744415 -0.217910 0.081 Uiso 1 1 calc R U . . .
C2B C 1.313(2) 0.3733(11) 0.5596(9) 0.061(6) Uani 1 1 d . . . . .
C2C C 0.718(3) 0.3447(12) 0.6682(10) 0.071(6) Uani 1 1 d . U . . .
H2C H 0.657033 0.311179 0.653239 0.086 Uiso 1 1 calc R U . . .
N2D N 0.9661(16) 0.7747(9) -0.0745(8) 0.060(5) Uani 1 1 d . . . . .
C2E C 0.8790(19) 0.5893(9) 0.0626(7) 0.044(4) Uani 1 1 d . . . . .
H2E H 0.955766 0.616172 0.065014 0.053 Uiso 1 1 calc R U . . .
C2F C -0.057(2) 0.4997(18) -0.0627(11) 0.087(10) Uani 1 1 d . . . . .
H2F H -0.143459 0.500539 -0.057541 0.104 Uiso 1 1 calc R U . . .
C2H C 1.2501(17) 0.5171(11) 0.4200(11) 0.065(5) Uani 1 1 d . U . . .
H2H H 1.277265 0.513064 0.454262 0.078 Uiso 1 1 calc R U . . .
C2I C 0.5508(18) 0.3656(10) -0.1111(9) 0.055(5) Uani 1 1 d . . . . .
C2J C 0.970(3) 0.5114(14) 0.1939(10) 0.075(3) Uani 1 1 d . U . . .
C2K C 1.199(3) 0.5094(17) 0.1782(9) 0.111(14) Uani 1 1 d . . . . .
H2KA H 1.178768 0.558291 0.162649 0.133 Uiso 1 1 calc R U . . .
H2KB H 1.262902 0.517200 0.206359 0.133 Uiso 1 1 calc R U . . .
C2L C 0.980(2) 0.4502(16) 0.5723(14) 0.100(11) Uani 1 1 d . U . . .
H2L H 0.890699 0.449291 0.571333 0.120 Uiso 1 1 calc R U . . .
C2M C 0.856(2) 0.2331(13) 0.6901(9) 0.070(6) Uani 1 1 d . . . . .
H2MA H 0.782713 0.208092 0.672562 0.084 Uiso 1 1 calc R U . . .
H2MB H 0.861037 0.216300 0.725038 0.084 Uiso 1 1 calc R U . . .
C2N C 0.692(2) 0.4184(12) 0.6679(9) 0.063(6) Uani 1 1 d . U . . .
H2N H 0.613489 0.434873 0.652594 0.076 Uiso 1 1 calc R U . . .
C2O C 0.513(3) 0.6016(18) -0.0678(8) 0.080(8) Uani 1 1 d . . . . .
H2O H 0.601848 0.595736 -0.065529 0.096 Uiso 1 1 calc R U . . .
C2P C 0.458(2) 0.6736(13) -0.0580(10) 0.073(7) Uani 1 1 d . . . . .
H2P H 0.506370 0.717854 -0.052795 0.087 Uiso 1 1 calc R U . . .
C2Q C 0.000(3) 0.4386(16) -0.0716(10) 0.083(8) Uani 1 1 d . . . . .
H2Q H -0.042903 0.392461 -0.071189 0.100 Uiso 1 1 calc R U . . .
C2R C 1.108(2) 0.484(2) 0.3516(11) 0.094(9) Uani 1 1 d . U . . .
C2U C 0.322(2) 0.3589(16) 0.3038(10) 0.072(5) Uani 1 1 d . U . . .
H2UA H 0.260138 0.374360 0.276526 0.086 Uiso 1 1 calc R U . . .
H2UB H 0.347850 0.403808 0.323300 0.086 Uiso 1 1 calc R U . . .
C2V C 0.8640(19) 0.7501(10) -0.1015(8) 0.055(5) Uani 1 1 d . . . . .
C2W C 0.785(2) 0.5918(11) -0.1717(9) 0.073(7) Uani 1 1 d . . . . .
H2W H 0.866219 0.608343 -0.159463 0.088 Uiso 1 1 calc R U . . .
C2X C 0.861(3) 0.4710(13) 0.1817(10) 0.076(3) Uani 1 1 d . U . . .
C2Y C 0.753(2) 0.5142(10) -0.1757(8) 0.058(5) Uani 1 1 d . . . . .
H2Y H 0.813746 0.478342 -0.164140 0.069 Uiso 1 1 calc R U . . .
C30 C 0.885(2) 0.4423(14) 0.7110(11) 0.080(7) Uani 1 1 d . U . . .
H30 H 0.946563 0.475958 0.725391 0.096 Uiso 1 1 calc R U . . .
C32 C 0.8687(16) 0.7434(9) -0.0070(8) 0.045(4) Uani 1 1 d . . . . .
C33 C 0.439(2) 0.5900(11) 0.0725(9) 0.060(5) Uani 1 1 d . . . . .
H33A H 0.461067 0.542485 0.089528 0.072 Uiso 1 1 calc R U . . .
H33B H 0.383640 0.579289 0.042003 0.072 Uiso 1 1 calc R U . . .
C34 C 1.185(3) 0.527(3) 0.3219(14) 0.128(14) Uani 1 1 d . U . . .
H34 H 1.163844 0.530099 0.287199 0.153 Uiso 1 1 calc R U . . .
C35 C 0.689(2) 0.6410(11) -0.1872(9) 0.055(5) Uani 1 1 d . . . . .
C36 C 0.543(2) 0.3627(15) 0.2937(9) 0.070(5) Uani 1 1 d . U . . .
C16 C 0.729(3) 0.5773(16) 0.1810(11) 0.089(3) Uani 1 1 d . U . . .
C37 C 0.945(3) 0.5874(14) 0.1997(10) 0.078(3) Uani 1 1 d . U . . .
C39 C 0.837(3) 0.6159(15) 0.1952(11) 0.086(3) Uani 1 1 d . U . . .
C3B C 0.3723(11) 0.6438(8) 0.1074(5) 0.052(4) Uani 1 1 d G U . . .
C1B C 0.2633(13) 0.6782(8) 0.0872(5) 0.065(5) Uani 1 1 d G U . . .
H1B H 0.235545 0.670810 0.053273 0.078 Uiso 1 1 calc R U . . .
C3K C 0.1948(13) 0.7234(8) 0.1167(8) 0.100(8) Uani 1 1 d G U . . .
H3K H 0.120306 0.746919 0.102883 0.120 Uiso 1 1 calc R U . . .
C44 C 0.2354(18) 0.7342(8) 0.1664(8) 0.113(10) Uani 1 1 d G U . . .
H44 H 0.188645 0.765126 0.186512 0.135 Uiso 1 1 calc R U . . .
C3L C 0.3445(19) 0.6998(11) 0.1866(5) 0.108(9) Uani 1 1 d G U . . .
H3L H 0.372224 0.707224 0.220532 0.130 Uiso 1 1 calc R U . . .
C3F C 0.4129(12) 0.6546(10) 0.1571(6) 0.089(8) Uani 1 1 d DG U . . .
C3D C 1.106(3) 0.5078(18) 0.0654(12) 0.093(8) Uani 1 1 d . U . . .
H3DA H 1.101780 0.557063 0.081627 0.112 Uiso 1 1 calc R U . . .
H3DB H 1.123964 0.515403 0.030532 0.112 Uiso 1 1 calc R U . . .
C3E C 0.7770(17) 0.3883(10) 0.0496(8) 0.049(5) Uani 1 1 d . . . . .
H3EA H 0.843606 0.373901 0.028175 0.058 Uiso 1 1 calc R U . . .
H3EB H 0.799755 0.368271 0.083230 0.058 Uiso 1 1 calc R U . . .
C3H C 0.624(3) 0.4079(13) -0.2029(10) 0.076(7) Uani 1 1 d . . . . .
H3HA H 0.701017 0.383120 -0.188498 0.091 Uiso 1 1 calc R U . . .
H3HB H 0.613822 0.396513 -0.238868 0.091 Uiso 1 1 calc R U . . .
C3M C 0.909(3) 0.3658(17) 0.7126(11) 0.085(7) Uani 1 1 d . U . . .
H3M H 0.983483 0.348218 0.730523 0.102 Uiso 1 1 calc R U . . .
C31 C 0.789(2) 0.4190(16) 0.3147(9) 0.074(5) Uani 1 1 d . U . . .
C42 C 1.043(2) 0.5170(15) 0.5727(14) 0.097(10) Uani 1 1 d . U . . .
H42 H 1.002238 0.563481 0.576173 0.116 Uiso 1 1 calc R U . . .
O23 O 0.8902(18) 0.4563(14) 0.3344(9) 0.112(7) Uani 1 1 d . U . . .
C45 C 0.987(3) 0.429(2) 0.3270(13) 0.102(8) Uani 1 1 d . U . . .
H45A H 0.992059 0.422902 0.290899 0.123 Uiso 1 1 calc R U . . .
H45B H 0.992853 0.378839 0.342484 0.123 Uiso 1 1 calc R U . . .
C70 C 0.139(2) 0.2133(11) 0.3998(13) 0.088(6) Uani 1 1 d . U . . .
H70 H 0.094244 0.182341 0.420594 0.105 Uiso 1 1 calc R U . . .
C57 C 0.102(2) 0.2164(12) 0.3445(13) 0.087(6) Uani 1 1 d . U . . .
H57 H 0.033990 0.187334 0.330369 0.104 Uiso 1 1 calc R U . . .
C9 C 0.520(3) 0.6029(15) 0.1840(12) 0.099(8) Uani 1 1 d D U . . .
H9A H 0.521058 0.609268 0.220421 0.119 Uiso 1 1 calc R U . . .
H9B H 0.500939 0.550089 0.176138 0.119 Uiso 1 1 calc R U . . .
O3 O 0.627(2) 0.6195(12) 0.1701(8) 0.100(4) Uani 1 1 d . U . . .
Cl6 Cl 1.080(2) 0.5915(17) -0.2174(11) 0.191(15) Uani 0.5 1 d D U P . .
C1 C 1.2631(16) 0.4192(9) 0.0574(5) 0.083(6) Uani 1 1 d G U . . .
H1 H 1.232509 0.420383 0.023398 0.100 Uiso 1 1 calc R U . . .
C19 C 1.2043(11) 0.4611(7) 0.0919(5) 0.049(4) Uani 1 1 d G U . . .
C2T C 1.2490(13) 0.4593(8) 0.1417(5) 0.056(4) Uani 1 1 d G U . . .
C2Z C 1.3525(14) 0.4157(9) 0.1570(6) 0.084(6) Uani 1 1 d G U . . .
H2Z H 1.383027 0.414494 0.190983 0.101 Uiso 1 1 calc R U . . .
C3C C 1.4112(11) 0.3738(8) 0.1225(9) 0.104(8) Uani 1 1 d G U . . .
H3C H 1.481923 0.343972 0.132946 0.125 Uiso 1 1 calc R U . . .
C46 C 1.3665(15) 0.3755(8) 0.0727(8) 0.104(8) Uani 1 1 d G U . . .
H46 H 1.406665 0.346915 0.049154 0.125 Uiso 1 1 calc R U . . .
C8 C 1.210(3) 0.641(2) -0.206(3) 0.085(17) Uani 0.5 1 d D U P . .
H8A H 1.261703 0.615512 -0.178492 0.102 Uiso 0.5 1 calc R U P . .
H8B H 1.257234 0.639072 -0.235391 0.102 Uiso 0.5 1 calc R U P . .
Cl1 Cl 1.3302(10) 0.7640(5) -0.1804(5) 0.066(3) Uani 0.5 1 d . U P . .
C3 C 1.197(5) 0.723(2) -0.1909(14) 0.065(10) Uani 0.5 1 d D U P . .
H3A H 1.150730 0.725336 -0.160679 0.078 Uiso 0.5 1 calc R U P . .
H3B H 1.146235 0.748992 -0.217814 0.078 Uiso 0.5 1 calc R U P . .
C21 C 0.600(3) 0.7873(15) 0.3063(12) 0.130(9) Uani 1 1 d D U . . .
H21A H 0.556242 0.797222 0.273152 0.156 Uiso 1 1 calc R U . . .
H21B H 0.555421 0.816067 0.330577 0.156 Uiso 1 1 calc R U . . .
C15 C 0.726(4) 0.818(2) 0.306(2) 0.27(4) Uani 1 1 d D U . . .
H15A H 0.772855 0.794072 0.280592 0.326 Uiso 1 1 calc R U . . .
H15B H 0.773796 0.810685 0.339085 0.326 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S13 C43 1.73(2) . ?
S13 C2B 1.75(2) . ?
S C1W 1.68(2) . ?
S C2B 1.76(2) . ?
S3 C11 1.73(2) . ?
S3 C29 1.89(2) . ?
S4 C28 1.76(2) . ?
S4 C42 1.73(3) . ?
S1 C38 1.73(2) . ?
S1 C2M 1.75(3) . ?
S5 C28 1.79(2) . ?
S5 C2L 1.71(3) . ?
S6 C1L 1.71(2) . ?
S6 C2F 1.71(3) . ?
S9 C2A 1.78(2) . ?
S9 C2V 1.74(2) . ?
S10 C2I 1.75(2) . ?
S10 C3H 1.89(3) . ?
S7 C24 1.73(2) . ?
S7 C2P 1.77(2) . ?
S8 C24 1.76(2) . ?
S8 C2O 1.58(3) . ?
S2 C1L 1.80(2) . ?
S2 C2Q 1.79(3) . ?
O C2 1.33(2) . ?
O C13 1.53(2) . ?
F1 C1V 1.27(3) . ?
Cl2 C21 1.72(2) . ?
O42 C6 1.37(3) . ?
O42 C1R 1.48(2) . ?
O4 C1Q 1.405(19) . ?
O4 C23 1.39(2) . ?
C4 H4 0.9500 . ?
C4 C1S 1.35(3) . ?
C4 C23 1.39(2) . ?
N9 N11 1.34(2) . ?
N9 C6 1.29(2) . ?
N20 N13 1.31(2) . ?
N20 C2 1.35(2) . ?
N11 C38 1.33(2) . ?
O5 C5 1.46(2) . ?
O5 C1U 1.38(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C12 1.43(3) . ?
N13 C11 1.40(2) . ?
C2 N15 1.34(2) . ?
O14 C10 1.37(2) . ?
O14 C33 1.44(3) . ?
N15 N3 1.32(2) . ?
O16 C1H 1.35(2) . ?
O16 C3D 1.45(3) . ?
N3 C11 1.37(2) . ?
F C2X 1.36(3) . ?
O1 C2J 1.34(3) . ?
O1 C2K 1.51(3) . ?
O2 C26 1.34(2) . ?
O2 C3E 1.47(2) . ?
N6 C6 1.37(2) . ?
N6 N1 1.33(3) . ?
C41 C14 1.44(3) . ?
C41 C40 1.39(3) . ?
C41 C1Q 1.54(3) . ?
F12 C37 1.40(3) . ?
F4 C1Y 1.32(3) . ?
C7 C10 1.38(3) . ?
C7 C18 1.50(3) . ?
C7 C2E 1.40(3) . ?
F8 C1G 1.34(3) . ?
O10 C2U 1.46(3) . ?
O10 C36 1.35(3) . ?
F9 C1A 1.33(3) . ?
F6 C22 1.35(3) . ?
C10 C25 1.42(3) . ?
O12 C18 1.48(2) . ?
O12 C32 1.34(2) . ?
C12 C2H 1.37(3) . ?
C12 C2R 1.41(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C1S 1.55(2) . ?
C14 C17 1.39(3) . ?
C14 C2U 1.47(3) . ?
N2 N2D 1.33(2) . ?
N2 C32 1.36(2) . ?
C40 H40 0.9500 . ?
C40 C70 1.36(4) . ?
N1 C38 1.36(3) . ?
C17 H17 0.9500 . ?
C17 C57 1.36(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
Cl19 C15 1.72(3) . ?
F7 C39 1.40(3) . ?
C43 H43 0.9500 . ?
C43 C1W 1.36(3) . ?
N1C N1D 1.31(2) . ?
N1C C2I 1.34(3) . ?
N1D C26 1.34(2) . ?
C1E C1H 1.42(2) . ?
C1E C25 1.40(2) . ?
C1E C3E 1.51(2) . ?
C1F H1F 0.9500 . ?
C1F C1X 1.33(3) . ?
C1F C1Z 1.37(3) . ?
C1G C1V 1.37(3) . ?
C1G C31 1.40(4) . ?
C1H C2E 1.40(2) . ?
C1I C29 1.49(3) . ?
C1I C2N 1.35(3) . ?
C1I C30 1.39(3) . ?
C1K H1K 0.9500 . ?
C1K C27 1.32(4) . ?
C1K C34 1.36(5) . ?
C1A C1Y 1.36(3) . ?
C1A C31 1.37(4) . ?
C1L C24 1.38(3) . ?
N1M N1T 1.34(2) . ?
N1M C32 1.31(2) . ?
C1N H1N 0.9500 . ?
C1N C1O 1.37(2) . ?
C1N C1U 1.37(3) . ?
C1O C1R 1.47(3) . ?
C1O C23 1.44(3) . ?
N1P N21 1.31(2) . ?
N1P C2I 1.34(2) . ?
C1Q H1QA 0.9900 . ?
C1Q H1QB 0.9900 . ?
C1R H1RA 0.9900 . ?
C1R H1RB 0.9900 . ?
C1S C1U 1.41(3) . ?
N1T C2V 1.33(3) . ?
C1V C36 1.48(4) . ?
C1W H1W 0.9500 . ?
C1X H1X 0.9500 . ?
C1X C35 1.45(3) . ?
C1Y C36 1.39(4) . ?
C1Z C2Y 1.39(3) . ?
C1Z C3H 1.49(3) . ?
C20 C2C 1.38(3) . ?
C20 C2M 1.53(3) . ?
C20 C3M 1.34(4) . ?
N21 C26 1.33(2) . ?
C22 C2X 1.41(4) . ?
C22 C16 1.33(4) . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C27 C2H 1.39(3) . ?
C28 C2B 1.33(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C35 1.51(3) . ?
C2C H2C 0.9500 . ?
C2C C2N 1.35(3) . ?
N2D C2V 1.34(3) . ?
C2E H2E 0.9500 . ?
C2F H2F 0.9500 . ?
C2F C2Q 1.29(4) . ?
C2H H2H 0.9500 . ?
C2J C2X 1.40(4) . ?
C2J C37 1.40(4) . ?
C2K H2KA 0.9900 . ?
C2K H2KB 0.9900 . ?
C2K C2T 1.47(3) . ?
C2L H2L 0.9500 . ?
C2L C42 1.38(4) . ?
C2M H2MA 0.9900 . ?
C2M H2MB 0.9900 . ?
C2N H2N 0.9500 . ?
C2O H2O 0.9500 . ?
C2O C2P 1.45(4) . ?
C2P H2P 0.9500 . ?
C2Q H2Q 0.9500 . ?
C2R C34 1.43(4) . ?
C2R C45 1.72(4) . ?
C2U H2UA 0.9900 . ?
C2U H2UB 0.9900 . ?
C2W H2W 0.9500 . ?
C2W C2Y 1.44(3) . ?
C2W C35 1.39(3) . ?
C2Y H2Y 0.9500 . ?
C30 H30 0.9500 . ?
C30 C3M 1.40(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C3B 1.57(2) . ?
C34 H34 0.9500 . ?
C16 C39 1.37(4) . ?
C16 O3 1.34(3) . ?
C37 C39 1.26(4) . ?
C3B C1B 1.3900 . ?
C3B C3F 1.3900 . ?
C1B H1B 0.9500 . ?
C1B C3K 1.3900 . ?
C3K H3K 0.9500 . ?
C3K C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C3L 1.3900 . ?
C3L H3L 0.9500 . ?
C3L C3F 1.3900 . ?
C3F C9 1.60(2) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C19 1.48(3) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
C3M H3M 0.9500 . ?
C31 O23 1.34(3) . ?
C42 H42 0.9500 . ?
O23 C45 1.18(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C70 H70 0.9500 . ?
C70 C57 1.51(4) . ?
C57 H57 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 O3 1.27(3) . ?
Cl6 C8 1.66(2) . ?
C1 H1 0.9500 . ?
C1 C19 1.3900 . ?
C1 C46 1.3900 . ?
C19 C2T 1.3900 . ?
C2T C2Z 1.3900 . ?
C2Z H2Z 0.9500 . ?
C2Z C3C 1.3900 . ?
C3C H3C 0.9500 . ?
C3C C46 1.3900 . ?
C46 H46 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C3 1.53(3) . ?
Cl1 C3 1.61(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C15 1.46(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?

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
C43 S13 C2B 95.0(11) . . ?
C1W S C2B 95.2(11) . . ?
C11 S3 C29 99.4(10) . . ?
C42 S4 C28 96.9(12) . . ?
C38 S1 C2M 99.3(11) . . ?
C2L S5 C28 95.0(11) . . ?
C2F S6 C1L 97.3(12) . . ?
C2V S9 C2A 100.3(11) . . ?
C2I S10 C3H 99.1(11) . . ?
C24 S7 C2P 94.1(10) . . ?
C2O S8 C24 96.6(13) . . ?
C2Q S2 C1L 91.0(12) . . ?
C2 O C13 115.1(14) . . ?
C6 O42 C1R 118.7(16) . . ?
C23 O4 C1Q 114.5(14) . . ?
C1S C4 H4 119.9 . . ?
C1S C4 C23 120.2(16) . . ?
C23 C4 H4 119.9 . . ?
C6 N9 N11 118.2(16) . . ?
N13 N20 C2 117.7(16) . . ?
C38 N11 N9 116.9(17) . . ?
C1U O5 C5 118.1(14) . . ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C12 C5 O5 110.7(14) . . ?
C12 C5 H5A 109.5 . . ?
C12 C5 H5B 109.5 . . ?
N20 N13 C11 116.1(15) . . ?
O C2 N20 119.5(16) . . ?
O C2 N15 112.9(15) . . ?
N15 C2 N20 127.5(18) . . ?
C10 O14 C33 117.8(14) . . ?
N3 N15 C2 116.1(16) . . ?
C1H O16 C3D 115.2(17) . . ?
N15 N3 C11 118.3(17) . . ?
C2J O1 C2K 123(2) . . ?
C26 O2 C3E 119.5(14) . . ?
N1 N6 C6 115.4(17) . . ?
C14 C41 C1Q 121.6(19) . . ?
C40 C41 C14 122(2) . . ?
C40 C41 C1Q 116(2) . . ?
N9 C6 O42 120.4(16) . . ?
N9 C6 N6 127(2) . . ?
N6 C6 O42 112.6(16) . . ?
C10 C7 C18 123.7(18) . . ?
C10 C7 C2E 116.9(16) . . ?
C2E C7 C18 119.3(17) . . ?
C36 O10 C2U 117.5(19) . . ?
O14 C10 C7 114.7(17) . . ?
O14 C10 C25 122.1(17) . . ?
C7 C10 C25 123.1(19) . . ?
N13 C11 S3 120.6(13) . . ?
N3 C11 S3 115.1(14) . . ?
N3 C11 N13 124.2(19) . . ?
C32 O12 C18 114.6(15) . . ?
C2H C12 C5 125(2) . . ?
C2H C12 C2R 116(2) . . ?
C2R C12 C5 119(2) . . ?
O C13 H13A 110.6 . . ?
O C13 H13B 110.6 . . ?
O C13 C1S 105.5(15) . . ?
H13A C13 H13B 108.8 . . ?
C1S C13 H13A 110.6 . . ?
C1S C13 H13B 110.6 . . ?
C41 C14 C2U 121.8(18) . . ?
C17 C14 C41 120(2) . . ?
C17 C14 C2U 119(2) . . ?
N2D N2 C32 113.6(16) . . ?
C41 C40 H40 120.4 . . ?
C70 C40 C41 119(3) . . ?
C70 C40 H40 120.4 . . ?
N6 N1 C38 117.6(16) . . ?
C14 C17 H17 119.9 . . ?
C57 C17 C14 120(3) . . ?
C57 C17 H17 119.9 . . ?
C7 C18 H18A 109.2 . . ?
C7 C18 H18B 109.2 . . ?
O12 C18 C7 112.0(15) . . ?
O12 C18 H18A 109.2 . . ?
O12 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N11 C38 S1 122.4(16) . . ?
N11 C38 N1 125(2) . . ?
N1 C38 S1 112.8(15) . . ?
S13 C43 H43 121.8 . . ?
C1W C43 S13 116.5(15) . . ?
C1W C43 H43 121.8 . . ?
N1D N1C C2I 116.9(16) . . ?
N1C N1D C26 118.0(17) . . ?
C1H C1E C3E 116.7(15) . . ?
C25 C1E C1H 120.1(15) . . ?
C25 C1E C3E 122.8(16) . . ?
C1X C1F H1F 117.9 . . ?
C1X C1F C1Z 124(2) . . ?
C1Z C1F H1F 117.9 . . ?
F8 C1G C1V 114(2) . . ?
F8 C1G C31 121(2) . . ?
C1V C1G C31 125(3) . . ?
O16 C1H C1E 115.2(14) . . ?
O16 C1H C2E 126.5(17) . . ?
C2E C1H C1E 118.3(17) . . ?
C2N C1I C29 129(2) . . ?
C2N C1I C30 116(2) . . ?
C30 C1I C29 115(2) . . ?
C27 C1K H1K 119.3 . . ?
C27 C1K C34 121(3) . . ?
C34 C1K H1K 119.3 . . ?
F9 C1A C1Y 117(2) . . ?
F9 C1A C31 121(2) . . ?
C1Y C1A C31 122(2) . . ?
S6 C1L S2 114.5(11) . . ?
C24 C1L S6 124.2(16) . . ?
C24 C1L S2 121.2(17) . . ?
C32 N1M N1T 116.5(16) . . ?
C1O C1N H1N 118.7 . . ?
C1O C1N C1U 122.7(18) . . ?
C1U C1N H1N 118.7 . . ?
C1N C1O C1R 125.3(18) . . ?
C1N C1O C23 116.1(16) . . ?
C23 C1O C1R 118.0(16) . . ?
N21 N1P C2I 115.2(17) . . ?
O4 C1Q C41 107.8(15) . . ?
O4 C1Q H1QA 110.1 . . ?
O4 C1Q H1QB 110.1 . . ?
C41 C1Q H1QA 110.1 . . ?
C41 C1Q H1QB 110.1 . . ?
H1QA C1Q H1QB 108.5 . . ?
O42 C1R H1RA 109.4 . . ?
O42 C1R H1RB 109.4 . . ?
C1O C1R O42 111.1(16) . . ?
C1O C1R H1RA 109.4 . . ?
C1O C1R H1RB 109.4 . . ?
H1RA C1R H1RB 108.0 . . ?
C4 C1S C13 125.0(18) . . ?
C4 C1S C1U 119.6(16) . . ?
C1U C1S C13 115.2(17) . . ?
C2V N1T N1M 118.5(18) . . ?
O5 C1U C1S 115.1(16) . . ?
C1N C1U O5 125.1(17) . . ?
C1N C1U C1S 119.7(16) . . ?
F1 C1V C1G 122(2) . . ?
F1 C1V C36 122(2) . . ?
C1G C1V C36 116(2) . . ?
S C1W H1W 120.5 . . ?
C43 C1W S 119.1(16) . . ?
C43 C1W H1W 120.5 . . ?
C1F C1X H1X 121.0 . . ?
C1F C1X C35 118(2) . . ?
C35 C1X H1X 121.0 . . ?
F4 C1Y C1A 120(2) . . ?
F4 C1Y C36 117(2) . . ?
C1A C1Y C36 123(3) . . ?
C1F C1Z C2Y 118(2) . . ?
C1F C1Z C3H 126(2) . . ?
C2Y C1Z C3H 115(2) . . ?
C2C C20 C2M 121(2) . . ?
C3M C20 C2C 116(2) . . ?
C3M C20 C2M 122(2) . . ?
N1P N21 C26 119.7(16) . . ?
F6 C22 C2X 115(2) . . ?
C16 C22 F6 125(3) . . ?
C16 C22 C2X 120(3) . . ?
O4 C23 C4 125.2(17) . . ?
O4 C23 C1O 114.0(15) . . ?
C4 C23 C1O 120.6(16) . . ?
S7 C24 S8 115.4(11) . . ?
C1L C24 S7 121.6(16) . . ?
C1L C24 S8 122.9(17) . . ?
C10 C25 H25 120.9 . . ?
C1E C25 C10 118.2(17) . . ?
C1E C25 H25 120.9 . . ?
N1D C26 O2 115.3(16) . . ?
N21 C26 O2 120.9(15) . . ?
N21 C26 N1D 123.8(19) . . ?
C1K C27 H27 120.9 . . ?
C1K C27 C2H 118(2) . . ?
C2H C27 H27 120.9 . . ?
S4 C28 S5 113.0(11) . . ?
C2B C28 S4 124.8(16) . . ?
C2B C28 S5 122.2(16) . . ?
S3 C29 H29A 108.8 . . ?
S3 C29 H29B 108.8 . . ?
C1I C29 S3 113.9(16) . . ?
C1I C29 H29A 108.8 . . ?
C1I C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
S9 C2A H2AA 107.2 . . ?
S9 C2A H2AB 107.2 . . ?
H2AA C2A H2AB 106.8 . . ?
C35 C2A S9 120.6(16) . . ?
C35 C2A H2AA 107.2 . . ?
C35 C2A H2AB 107.2 . . ?
S13 C2B S 114.1(12) . . ?
C28 C2B S13 124.3(16) . . ?
C28 C2B S 121.6(15) . . ?
C20 C2C H2C 119.0 . . ?
C2N C2C C20 122(2) . . ?
C2N C2C H2C 119.0 . . ?
N2 N2D C2V 120.7(18) . . ?
C7 C2E H2E 118.5 . . ?
C1H C2E C7 122.9(18) . . ?
C1H C2E H2E 118.5 . . ?
S6 C2F H2F 121.7 . . ?
C2Q C2F S6 116.6(19) . . ?
C2Q C2F H2F 121.7 . . ?
C12 C2H C27 125(3) . . ?
C12 C2H H2H 117.7 . . ?
C27 C2H H2H 117.7 . . ?
N1C C2I S10 112.2(14) . . ?
N1C C2I N1P 126(2) . . ?
N1P C2I S10 121.8(17) . . ?
O1 C2J C2X 120(2) . . ?
O1 C2J C37 129(2) . . ?
C2X C2J C37 111(3) . . ?
O1 C2K H2KA 109.6 . . ?
O1 C2K H2KB 109.6 . . ?
H2KA C2K H2KB 108.1 . . ?
C2T C2K O1 110.2(16) . . ?
C2T C2K H2KA 109.6 . . ?
C2T C2K H2KB 109.6 . . ?
S5 C2L H2L 120.3 . . ?
C42 C2L S5 119.3(17) . . ?
C42 C2L H2L 120.3 . . ?
S1 C2M H2MA 107.6 . . ?
S1 C2M H2MB 107.6 . . ?
C20 C2M S1 118.9(18) . . ?
C20 C2M H2MA 107.6 . . ?
C20 C2M H2MB 107.6 . . ?
H2MA C2M H2MB 107.0 . . ?
C1I C2N C2C 123(2) . . ?
C1I C2N H2N 118.7 . . ?
C2C C2N H2N 118.7 . . ?
S8 C2O H2O 120.1 . . ?
C2P C2O S8 120(2) . . ?
C2P C2O H2O 120.1 . . ?
S7 C2P H2P 123.4 . . ?
C2O C2P S7 113.2(17) . . ?
C2O C2P H2P 123.4 . . ?
S2 C2Q H2Q 120.1 . . ?
C2F C2Q S2 120(2) . . ?
C2F C2Q H2Q 120.1 . . ?
C12 C2R C34 118(3) . . ?
C12 C2R C45 119(2) . . ?
C34 C2R C45 123(3) . . ?
O10 C2U C14 113(2) . . ?
O10 C2U H2UA 108.9 . . ?
O10 C2U H2UB 108.9 . . ?
C14 C2U H2UA 108.9 . . ?
C14 C2U H2UB 108.9 . . ?
H2UA C2U H2UB 107.7 . . ?
N1T C2V S9 120.7(16) . . ?
N1T C2V N2D 123(2) . . ?
N2D C2V S9 116.6(16) . . ?
C2Y C2W H2W 122.4 . . ?
C35 C2W H2W 122.4 . . ?
C35 C2W C2Y 115(2) . . ?
F C2X C22 118(2) . . ?
F C2X C2J 118(2) . . ?
C2J C2X C22 123(2) . . ?
C1Z C2Y C2W 122.5(19) . . ?
C1Z C2Y H2Y 118.7 . . ?
C2W C2Y H2Y 118.7 . . ?
C1I C30 H30 119.8 . . ?
C1I C30 C3M 120(3) . . ?
C3M C30 H30 119.8 . . ?
O12 C32 N2 111.1(15) . . ?
N1M C32 O12 121.3(16) . . ?
N1M C32 N2 127.5(19) . . ?
O14 C33 H33A 110.8 . . ?
O14 C33 H33B 110.8 . . ?
O14 C33 C3B 105.0(15) . . ?
H33A C33 H33B 108.8 . . ?
C3B C33 H33A 110.8 . . ?
C3B C33 H33B 110.8 . . ?
C1K C34 C2R 121(3) . . ?
C1K C34 H34 119.3 . . ?
C2R C34 H34 119.3 . . ?
C1X C35 C2A 118.0(17) . . ?
C2W C35 C1X 121.6(19) . . ?
C2W C35 C2A 120(2) . . ?
O10 C36 C1V 114(2) . . ?
O10 C36 C1Y 129(2) . . ?
C1Y C36 C1V 117(2) . . ?
C22 C16 C39 116(3) . . ?
C22 C16 O3 129(3) . . ?
O3 C16 C39 115(3) . . ?
F12 C37 C2J 116(3) . . ?
C39 C37 F12 120(2) . . ?
C39 C37 C2J 125(3) . . ?
C16 C39 F7 119(3) . . ?
C37 C39 F7 116(3) . . ?
C37 C39 C16 124(3) . . ?
C1B C3B C33 116.5(13) . . ?
C1B C3B C3F 120.0 . . ?
C3F C3B C33 123.4(13) . . ?
C3B C1B H1B 120.0 . . ?
C3K C1B C3B 120.0 . . ?
C3K C1B H1B 120.0 . . ?
C1B C3K H3K 120.0 . . ?
C1B C3K C44 120.0 . . ?
C44 C3K H3K 120.0 . . ?
C3K C44 H44 120.0 . . ?
C3L C44 C3K 120.0 . . ?
C3L C44 H44 120.0 . . ?
C44 C3L H3L 120.0 . . ?
C3F C3L C44 120.0 . . ?
C3F C3L H3L 120.0 . . ?
C3B C3F C9 120.7(17) . . ?
C3L C3F C3B 120.0 . . ?
C3L C3F C9 118.0(17) . . ?
O16 C3D H3DA 110.3 . . ?
O16 C3D H3DB 110.3 . . ?
O16 C3D C19 107(2) . . ?
H3DA C3D H3DB 108.5 . . ?
C19 C3D H3DA 110.3 . . ?
C19 C3D H3DB 110.3 . . ?
O2 C3E C1E 110.6(15) . . ?
O2 C3E H3EA 109.5 . . ?
O2 C3E H3EB 109.5 . . ?
C1E C3E H3EA 109.5 . . ?
C1E C3E H3EB 109.5 . . ?
H3EA C3E H3EB 108.1 . . ?
S10 C3H H3HA 109.4 . . ?
S10 C3H H3HB 109.4 . . ?
C1Z C3H S10 111.2(18) . . ?
C1Z C3H H3HA 109.4 . . ?
C1Z C3H H3HB 109.4 . . ?
H3HA C3H H3HB 108.0 . . ?
C20 C3M C30 122(3) . . ?
C20 C3M H3M 119.0 . . ?
C30 C3M H3M 119.0 . . ?
C1A C31 C1G 117(2) . . ?
O23 C31 C1G 128(2) . . ?
O23 C31 C1A 113(2) . . ?
S4 C42 H42 122.4 . . ?
C2L C42 S4 115.2(19) . . ?
C2L C42 H42 122.4 . . ?
C45 O23 C31 114(3) . . ?
C2R C45 H45A 109.7 . . ?
C2R C45 H45B 109.7 . . ?
O23 C45 C2R 110(3) . . ?
O23 C45 H45A 109.7 . . ?
O23 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C40 C70 H70 120.4 . . ?
C40 C70 C57 119(2) . . ?
C57 C70 H70 120.4 . . ?
C17 C57 C70 120(2) . . ?
C17 C57 H57 120.1 . . ?
C70 C57 H57 120.1 . . ?
C3F C9 H9A 109.5 . . ?
C3F C9 H9B 109.5 . . ?
H9A C9 H9B 108.0 . . ?
O3 C9 C3F 111(2) . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
C9 O3 C16 123(3) . . ?
C19 C1 H1 120.0 . . ?
C19 C1 C46 120.0 . . ?
C46 C1 H1 120.0 . . ?
C1 C19 C3D 109.1(17) . . ?
C2T C19 C3D 130.7(17) . . ?
C2T C19 C1 120.0 . . ?
C19 C2T C2K 121.5(18) . . ?
C19 C2T C2Z 120.0 . . ?
C2Z C2T C2K 118.2(18) . . ?
C2T C2Z H2Z 120.0 . . ?
C3C C2Z C2T 120.0 . . ?
C3C C2Z H2Z 120.0 . . ?
C2Z C3C H3C 120.0 . . ?
C2Z C3C C46 120.0 . . ?
C46 C3C H3C 120.0 . . ?
C1 C46 H46 120.0 . . ?
C3C C46 C1 120.0 . . ?
C3C C46 H46 120.0 . . ?
Cl6 C8 H8A 107.8 . . ?
Cl6 C8 H8B 107.8 . . ?
H8A C8 H8B 107.2 . . ?
C3 C8 Cl6 118(3) . . ?
C3 C8 H8A 107.8 . . ?
C3 C8 H8B 107.8 . . ?
C8 C3 Cl1 113(3) . . ?
C8 C3 H3A 109.0 . . ?
C8 C3 H3B 109.0 . . ?
Cl1 C3 H3A 109.0 . . ?
Cl1 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
Cl2 C21 H21A 107.4 . . ?
Cl2 C21 H21B 107.4 . . ?
H21A C21 H21B 106.9 . . ?
C15 C21 Cl2 120(2) . . ?
C15 C21 H21A 107.4 . . ?
C15 C21 H21B 107.4 . . ?
Cl19 C15 H15A 110.6 . . ?
Cl19 C15 H15B 110.6 . . ?
C21 C15 Cl19 106(3) . . ?
C21 C15 H15A 110.6 . . ?
C21 C15 H15B 110.6 . . ?
H15A C15 H15B 108.8 . . ?

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
S13 C43 C1W S -3(3) . . . . ?
S4 C28 C2B S13 -179.5(13) . . . . ?
S4 C28 C2B S -1(3) . . . . ?
S5 C28 C2B S13 0(3) . . . . ?
S5 C28 C2B S 178.6(13) . . . . ?
S5 C2L C42 S4 8(4) . . . . ?
S6 C1L C24 S7 1(4) . . . . ?
S6 C1L C24 S8 -176.5(15) . . . . ?
S6 C2F C2Q S2 -4(4) . . . . ?
S9 C2A C35 C1X -169.5(18) . . . . ?
S9 C2A C35 C2W 4(3) . . . . ?
S8 C2O C2P S7 7(3) . . . . ?
S2 C1L C24 S7 178.3(15) . . . . ?
S2 C1L C24 S8 1(3) . . . . ?
O C2 N15 N3 -178.2(14) . . . . ?
O C13 C1S C4 33(3) . . . . ?
O C13 C1S C1U -151.7(17) . . . . ?
F1 C1V C36 O10 -4(3) . . . . ?
F1 C1V C36 C1Y 178(2) . . . . ?
Cl2 C21 C15 Cl19 -178(3) . . . . ?
C4 C1S C1U O5 172.3(18) . . . . ?
C4 C1S C1U C1N -5(3) . . . . ?
N9 N11 C38 S1 178.8(12) . . . . ?
N9 N11 C38 N1 0(2) . . . . ?
N20 N13 C11 S3 -176.8(13) . . . . ?
N20 N13 C11 N3 0(3) . . . . ?
N20 C2 N15 N3 4(2) . . . . ?
N11 N9 C6 O42 -179.3(13) . . . . ?
N11 N9 C6 N6 -3(3) . . . . ?
O5 C5 C12 C2H 107(2) . . . . ?
O5 C5 C12 C2R -82(3) . . . . ?
C5 O5 C1U C1N 18(3) . . . . ?
C5 O5 C1U C1S -158.8(19) . . . . ?
C5 C12 C2H C27 175.5(19) . . . . ?
C5 C12 C2R C34 -175(3) . . . . ?
C5 C12 C2R C45 -1(4) . . . . ?
N13 N20 C2 O 178.9(14) . . . . ?
N13 N20 C2 N15 -4(2) . . . . ?
C2 O C13 C1S 77.7(19) . . . . ?
C2 N20 N13 C11 2(2) . . . . ?
C2 N15 N3 C11 -3(2) . . . . ?
O14 C10 C25 C1E -174.4(18) . . . . ?
O14 C33 C3B C1B 107.6(15) . . . . ?
O14 C33 C3B C3F -76.3(18) . . . . ?
N15 N3 C11 S3 177.6(13) . . . . ?
N15 N3 C11 N13 1(3) . . . . ?
O16 C1H C2E C7 -171.9(18) . . . . ?
O16 C3D C19 C1 97(2) . . . . ?
O16 C3D C19 C2T -89(2) . . . . ?
O1 C2J C2X F 1(4) . . . . ?
O1 C2J C2X C22 -180(3) . . . . ?
O1 C2J C37 F12 -3(4) . . . . ?
O1 C2J C37 C39 179(3) . . . . ?
O1 C2K C2T C19 85(2) . . . . ?
O1 C2K C2T C2Z -102(2) . . . . ?
N6 N1 C38 S1 -179.5(14) . . . . ?
N6 N1 C38 N11 0(3) . . . . ?
C41 C14 C17 C57 4(3) . . . . ?
C41 C14 C2U O10 90(2) . . . . ?
C41 C40 C70 C57 2(3) . . . . ?
C6 O42 C1R C1O 73(2) . . . . ?
C6 N9 N11 C38 2(2) . . . . ?
C6 N6 N1 C38 0(2) . . . . ?
F12 C37 C39 F7 6(4) . . . . ?
F12 C37 C39 C16 178(3) . . . . ?
F4 C1Y C36 O10 -1(4) . . . . ?
F4 C1Y C36 C1V 177(2) . . . . ?
C7 C10 C25 C1E 1(3) . . . . ?
F8 C1G C1V F1 -3(4) . . . . ?
F8 C1G C1V C36 177(2) . . . . ?
F8 C1G C31 C1A -175(3) . . . . ?
F8 C1G C31 O23 -14(5) . . . . ?
F9 C1A C1Y F4 6(4) . . . . ?
F9 C1A C1Y C36 -179(2) . . . . ?
F9 C1A C31 C1G 178(3) . . . . ?
F9 C1A C31 O23 14(4) . . . . ?
F6 C22 C2X F -2(4) . . . . ?
F6 C22 C2X C2J 179(2) . . . . ?
F6 C22 C16 C39 179(3) . . . . ?
F6 C22 C16 O3 -4(6) . . . . ?
C10 O14 C33 C3B 143.2(17) . . . . ?
C10 C7 C18 O12 -147.7(19) . . . . ?
C10 C7 C2E C1H -2(3) . . . . ?
C11 S3 C29 C1I -82.1(19) . . . . ?
C12 C2R C34 C1K 1(6) . . . . ?
C12 C2R C45 O23 79(4) . . . . ?
C13 O C2 N20 -1(2) . . . . ?
C13 O C2 N15 -178.6(13) . . . . ?
C13 C1S C1U O5 -3(3) . . . . ?
C13 C1S C1U C1N 180(2) . . . . ?
C14 C41 C40 C70 0(3) . . . . ?
C14 C41 C1Q O4 -96(2) . . . . ?
C14 C17 C57 C70 -3(3) . . . . ?
N2 N2D C2V S9 176.6(14) . . . . ?
N2 N2D C2V N1T -8(3) . . . . ?
C40 C41 C14 C17 -3(3) . . . . ?
C40 C41 C14 C2U 175(2) . . . . ?
C40 C41 C1Q O4 88(2) . . . . ?
C40 C70 C57 C17 0(3) . . . . ?
N1 N6 C6 O42 178.8(15) . . . . ?
N1 N6 C6 N9 2(3) . . . . ?
C17 C14 C2U O10 -92(2) . . . . ?
C18 C7 C10 O14 -6(3) . . . . ?
C18 C7 C10 C25 179(2) . . . . ?
C18 C7 C2E C1H 178(2) . . . . ?
C18 O12 C32 N2 -179.2(14) . . . . ?
C18 O12 C32 N1M -3(2) . . . . ?
C38 S1 C2M C20 -81(2) . . . . ?
C43 S13 C2B S 2.6(16) . . . . ?
C43 S13 C2B C28 -178(2) . . . . ?
N1C N1D C26 O2 178.0(15) . . . . ?
N1C N1D C26 N21 -4(3) . . . . ?
N1D N1C C2I S10 -176.5(13) . . . . ?
N1D N1C C2I N1P 6(3) . . . . ?
C1E C1H C2E C7 6(3) . . . . ?
C1F C1X C35 C2A -179(3) . . . . ?
C1F C1X C35 C2W 8(4) . . . . ?
C1F C1Z C2Y C2W 0(4) . . . . ?
C1F C1Z C3H S10 -62(3) . . . . ?
C1G C1V C36 O10 176(2) . . . . ?
C1G C1V C36 C1Y -2(4) . . . . ?
C1G C31 O23 C45 48(5) . . . . ?
C1H O16 C3D C19 158.6(19) . . . . ?
C1H C1E C25 C10 4(3) . . . . ?
C1H C1E C3E O2 -167.4(16) . . . . ?
C1I C30 C3M C20 5(5) . . . . ?
C1K C27 C2H C12 -2(3) . . . . ?
C1A C1Y C36 O10 -176(2) . . . . ?
C1A C1Y C36 C1V 2(4) . . . . ?
C1A C31 O23 C45 -149(3) . . . . ?
C1L S6 C2F C2Q -2(3) . . . . ?
C1L S2 C2Q C2F 7(3) . . . . ?
N1M N1T C2V S9 -176.3(13) . . . . ?
N1M N1T C2V N2D 8(3) . . . . ?
C1N C1O C1R O42 19(4) . . . . ?
C1N C1O C23 O4 173.6(18) . . . . ?
C1N C1O C23 C4 -11(3) . . . . ?
C1O C1N C1U O5 -174(2) . . . . ?
C1O C1N C1U C1S 3(3) . . . . ?
N1P N21 C26 O2 -178.7(15) . . . . ?
N1P N21 C26 N1D 3(3) . . . . ?
C1Q O4 C23 C4 -6(3) . . . . ?
C1Q O4 C23 C1O 169.1(19) . . . . ?
C1Q C41 C14 C17 -178.5(18) . . . . ?
C1Q C41 C14 C2U 0(3) . . . . ?
C1Q C41 C40 C70 175.7(18) . . . . ?
C1R O42 C6 N9 5(2) . . . . ?
C1R O42 C6 N6 -171.7(14) . . . . ?
C1R C1O C23 O4 2(3) . . . . ?
C1R C1O C23 C4 177(2) . . . . ?
C1S C4 C23 O4 -175.4(18) . . . . ?
C1S C4 C23 C1O 10(3) . . . . ?
N1T N1M C32 O12 179.4(15) . . . . ?
N1T N1M C32 N2 -5(3) . . . . ?
C1U O5 C5 C12 140(2) . . . . ?
C1U C1N C1O C1R 176(2) . . . . ?
C1U C1N C1O C23 4(3) . . . . ?
C1V C1G C31 C1A 0(4) . . . . ?
C1V C1G C31 O23 161(3) . . . . ?
C1W S C2B S13 -3.8(17) . . . . ?
C1W S C2B C28 177(2) . . . . ?
C1X C1F C1Z C2Y 0(4) . . . . ?
C1X C1F C1Z C3H -171(3) . . . . ?
C1Y C1A C31 C1G 0(4) . . . . ?
C1Y C1A C31 O23 -165(3) . . . . ?
C1Z C1F C1X C35 -4(4) . . . . ?
C20 C2C C2N C1I 0(4) . . . . ?
N21 N1P C2I S10 176.2(13) . . . . ?
N21 N1P C2I N1C -7(3) . . . . ?
C22 C16 C39 F7 180(3) . . . . ?
C22 C16 C39 C37 8(5) . . . . ?
C22 C16 O3 C9 46(5) . . . . ?
C23 O4 C1Q C41 165.4(18) . . . . ?
C23 C4 C1S C13 173.0(19) . . . . ?
C23 C4 C1S C1U -2(3) . . . . ?
C23 C1O C1R O42 -170.3(18) . . . . ?
C24 S7 C2P C2O 0(2) . . . . ?
C24 S8 C2O C2P -10(2) . . . . ?
C25 C1E C1H O16 170.9(17) . . . . ?
C25 C1E C1H C2E -8(3) . . . . ?
C25 C1E C3E O2 20(3) . . . . ?
C26 O2 C3E C1E 77(2) . . . . ?
C27 C1K C34 C2R 1(6) . . . . ?
C28 S4 C42 C2L -3(3) . . . . ?
C28 S5 C2L C42 -8(3) . . . . ?
C29 S3 C11 N13 3.4(17) . . . . ?
C29 S3 C11 N3 -173.5(15) . . . . ?
C29 C1I C2N C2C 174(3) . . . . ?
C29 C1I C30 C3M -177(3) . . . . ?
C2A S9 C2V N1T 6.1(18) . . . . ?
C2A S9 C2V N2D -178.0(16) . . . . ?
C2B S13 C43 C1W 0(2) . . . . ?
C2B S C1W C43 4(2) . . . . ?
C2C C20 C2M S1 124(2) . . . . ?
C2C C20 C3M C30 -6(4) . . . . ?
N2D N2 C32 O12 -178.6(15) . . . . ?
N2D N2 C32 N1M 5(3) . . . . ?
C2E C7 C10 O14 173.4(18) . . . . ?
C2E C7 C10 C25 -2(3) . . . . ?
C2E C7 C18 O12 33(3) . . . . ?
C2F S6 C1L S2 7.0(16) . . . . ?
C2F S6 C1L C24 -175(2) . . . . ?
C2H C12 C2R C34 -3(4) . . . . ?
C2H C12 C2R C45 171(2) . . . . ?
C2I S10 C3H C1Z -80.2(19) . . . . ?
C2I N1C N1D C26 -1(2) . . . . ?
C2I N1P N21 C26 2(2) . . . . ?
C2J O1 C2K C2T -123(3) . . . . ?
C2J C37 C39 F7 -176(3) . . . . ?
C2J C37 C39 C16 -4(5) . . . . ?
C2K O1 C2J C2X 140(2) . . . . ?
C2K O1 C2J C37 -37(4) . . . . ?
C2K C2T C2Z C3C -173.0(15) . . . . ?
C2L S5 C28 S4 5.3(17) . . . . ?
C2L S5 C28 C2B -174(2) . . . . ?
C2M S1 C38 N11 3.9(17) . . . . ?
C2M S1 C38 N1 -176.9(15) . . . . ?
C2M C20 C2C C2N 179(3) . . . . ?
C2M C20 C3M C30 179(3) . . . . ?
C2N C1I C29 S3 11(3) . . . . ?
C2N C1I C30 C3M -1(4) . . . . ?
C2O S8 C24 S7 9(2) . . . . ?
C2O S8 C24 C1L -173(2) . . . . ?
C2P S7 C24 S8 -5.9(19) . . . . ?
C2P S7 C24 C1L 177(2) . . . . ?
C2Q S2 C1L S6 -8.0(16) . . . . ?
C2Q S2 C1L C24 174(2) . . . . ?
C2R C12 C2H C27 4(3) . . . . ?
C2U O10 C36 C1V 133(2) . . . . ?
C2U O10 C36 C1Y -49(4) . . . . ?
C2U C14 C17 C57 -174(2) . . . . ?
C2V S9 C2A C35 -79(2) . . . . ?
C2X C22 C16 C39 -9(5) . . . . ?
C2X C22 C16 O3 168(3) . . . . ?
C2X C2J C37 F12 179(2) . . . . ?
C2X C2J C37 C39 1(4) . . . . ?
C2Y C1Z C3H S10 127(2) . . . . ?
C2Y C2W C35 C1X -7(4) . . . . ?
C2Y C2W C35 C2A 180(2) . . . . ?
C30 C1I C29 S3 -173.1(19) . . . . ?
C30 C1I C2N C2C -1(4) . . . . ?
C32 O12 C18 C7 73(2) . . . . ?
C32 N2 N2D C2V 1(2) . . . . ?
C32 N1M N1T C2V -2(2) . . . . ?
C33 O14 C10 C7 -160.0(19) . . . . ?
C33 O14 C10 C25 16(3) . . . . ?
C33 C3B C1B C3K 176.3(14) . . . . ?
C33 C3B C3F C3L -176.0(15) . . . . ?
C33 C3B C3F C9 -9(2) . . . . ?
C34 C1K C27 C2H -1(4) . . . . ?
C34 C2R C45 O23 -108(4) . . . . ?
C35 C2W C2Y C1Z 3(4) . . . . ?
C36 O10 C2U C14 -119(2) . . . . ?
C16 C22 C2X F -174(3) . . . . ?
C16 C22 C2X C2J 6(5) . . . . ?
C37 C2J C2X F 179(2) . . . . ?
C37 C2J C2X C22 -2(4) . . . . ?
C39 C16 O3 C9 -138(3) . . . . ?
C3B C1B C3K C44 0.0 . . . . ?
C3B C3F C9 O3 74(3) . . . . ?
C1B C3B C3F C3L 0.0 . . . . ?
C1B C3B C3F C9 166.9(18) . . . . ?
C1B C3K C44 C3L 0.0 . . . . ?
C3K C44 C3L C3F 0.0 . . . . ?
C44 C3L C3F C3B 0.0 . . . . ?
C44 C3L C3F C9 -167.2(17) . . . . ?
C3L C3F C9 O3 -119(2) . . . . ?
C3F C3B C1B C3K 0.0 . . . . ?
C3F C9 O3 C16 -169(2) . . . . ?
C3D O16 C1H C1E 167(2) . . . . ?
C3D O16 C1H C2E -15(3) . . . . ?
C3D C19 C2T C2K 0(2) . . . . ?
C3D C19 C2T C2Z -173.1(19) . . . . ?
C3E O2 C26 N1D -179.5(14) . . . . ?
C3E O2 C26 N21 2(2) . . . . ?
C3E C1E C1H O16 -2(3) . . . . ?
C3E C1E C1H C2E 179.5(18) . . . . ?
C3E C1E C25 C10 176.6(19) . . . . ?
C3H S10 C2I N1C -172.6(14) . . . . ?
C3H S10 C2I N1P 4.8(18) . . . . ?
C3H C1Z C2Y C2W 173(2) . . . . ?
C3M C20 C2C C2N 4(4) . . . . ?
C3M C20 C2M S1 -61(3) . . . . ?
C31 C1G C1V F1 -178(3) . . . . ?
C31 C1G C1V C36 2(4) . . . . ?
C31 C1A C1Y F4 -176(2) . . . . ?
C31 C1A C1Y C36 0(4) . . . . ?
C31 O23 C45 C2R 177(2) . . . . ?
C42 S4 C28 S5 -2.0(18) . . . . ?
C42 S4 C28 C2B 177(2) . . . . ?
C45 C2R C34 C1K -173(3) . . . . ?
O3 C16 C39 F7 3(4) . . . . ?
O3 C16 C39 C37 -169(3) . . . . ?
Cl6 C8 C3 Cl1 180(4) . . . . ?
C1 C19 C2T C2K 172.8(15) . . . . ?
C1 C19 C2T C2Z 0.0 . . . . ?
C19 C1 C46 C3C 0.0 . . . . ?
C19 C2T C2Z C3C 0.0 . . . . ?
C2T C2Z C3C C46 0.0 . . . . ?
C2Z C3C C46 C1 0.0 . . . . ?
C46 C1 C19 C3D 174.5(16) . . . . ?
C46 C1 C19 C2T 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.803(3)
2 0.197(3)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_25ba_auto
_database_code_depnum_ccdc_archive 'CCDC 2261295'
loop_
_audit_author_name
_audit_author_address
'Mei-Xiang Wang'
;Tsinghua University
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_audit_creation_date             2023-03-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H44 F8 N8 O10 S2'
_chemical_formula_sum            'C64 H44 F8 N8 O10 S2'
_chemical_formula_weight         1301.19
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O F N S'
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.48012(13)
_cell_length_b                   19.7332(2)
_cell_length_c                   14.4640(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.5819(15)
_cell_angle_gamma                90
_cell_volume                     2835.32(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31562
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      77.9100
_cell_measurement_theta_min      2.2180
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    1.702
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53870
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.135
_diffrn_reflns_theta_min         3.223
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  22.00   0.50    0.38    --  -48.14  99.00-146.00  204
  2  ω    -17.00  80.00   0.50    0.38    --   48.14 -99.00 106.00  194
  3  ω   -106.00 -32.00   0.50    1.54    -- -104.00  99.00-146.00  148
  4  ω   -175.00 -86.50   0.50    1.54    -- -104.00 -99.00 106.00  177
  5  ω     35.00 106.00   0.50    1.54    --  106.93 -99.00 106.00  142
  6  ω     92.00 178.00   0.50    1.54    --  106.93  99.00-146.00  172
  7  ω    -41.00  24.00   0.50    0.38    --  -48.14  38.00  30.00  130
  8  ω   -120.00 -73.00   0.50    0.38    --  -48.14-125.00-180.00   94
  9  ω    -24.00  26.00   0.50    0.38    --  -48.14  19.00-120.00  100
 10  ω     38.00 120.00   0.50    0.38    --   48.14  38.00  30.00  164
 11  ω     19.00  95.00   0.50    0.38    --   48.14-125.00 120.00  152
 12  ω    -25.00  28.00   0.50    0.38    --   48.14 -19.00  90.00  106
 13  ω    -25.00  28.00   0.50    0.38    --   48.14 -19.00-150.00  106
 14  ω    -25.00  28.00   0.50    0.38    --   48.14 -19.00  30.00  106
 15  ω   -111.00 -32.00   0.50    1.54    -- -104.00 125.00  30.00  158
 16  ω   -108.00 -32.00   0.50    1.54    -- -104.00 109.00  -5.61  152
 17  ω   -175.00 -91.00   0.50    1.54    -- -104.00 -55.00 -46.22  168
 18  ω   -111.00 -32.00   0.50    1.54    -- -104.00 125.00 -90.00  158
 19  ω   -175.00 -92.00   0.50    1.54    -- -104.00 -47.00 -89.95  166
 20  ω    -64.00 -32.00   0.50    1.54    -- -104.00  57.00-120.00   64
 21  ω   -175.00 -93.00   0.50    1.54    -- -104.00 -19.00   0.00  164
 22  ω    -64.00 -32.00   0.50    1.54    -- -104.00  57.00 150.00   64
 23  ω   -175.00 -87.00   0.50    1.54    -- -104.00 -64.00 157.67  176
 24  ω    -64.00 -32.00   0.50    1.54    -- -104.00  57.00  60.00   64
 25  ω     35.00 107.00   0.50    1.54    --  106.93 -77.00  30.00  144
 26  ω     35.00 111.00   0.50    1.54    --  106.93-125.00 -90.00  152
 27  ω     85.00 178.00   0.50    1.54    --  106.93  77.00 -90.00  186
 28  ω     35.00  68.00   0.50    1.54    --  106.93 -57.00  90.00   66
 29  ω     35.00 111.00   0.50    1.54    --  106.93-125.00 150.00  152
 30  ω     35.00 111.00   0.50    1.54    --  106.93-125.00 -60.00  152
 31  ω     35.00  68.00   0.50    1.54    --  106.93 -57.00 150.00   66
 32  ω     35.00 106.00   0.50    1.54    --  106.93 -99.00-180.00  142
 33  ω     35.00 106.00   0.50    1.54    --  106.93 -99.00   0.00  142
 34  ω     35.00  68.00   0.50    1.54    --  106.93 -57.00 120.00   66
 35  ω     96.00 178.00   0.50    1.54    --  106.93  38.00 -30.00  164
 36  ω     35.00 106.00   0.50    1.54    --  106.93 -99.00 120.00  142
 37  ω     35.00 106.00   0.50    1.54    --  106.93 -99.00 -60.00  142
 38  ω     35.00  68.00   0.50    1.54    --  106.93 -57.00 -60.00   66
 39  ω     35.00  68.00   0.50    1.54    --  106.93 -57.00-120.00   66
 40  ω     96.00 178.00   0.50    1.54    --  106.93  38.00 -60.00  164
 41  ω    133.00 176.00   0.50    1.54    --  106.93  38.00-150.00   86
 42  ω     35.00  67.00   0.50    1.54    --  106.93 -57.00 -90.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0355039000
_diffrn_orient_matrix_UB_12      0.0693360000
_diffrn_orient_matrix_UB_13      0.0342821000
_diffrn_orient_matrix_UB_21      0.0460782000
_diffrn_orient_matrix_UB_22      -0.0254028000
_diffrn_orient_matrix_UB_23      0.1063269000
_diffrn_orient_matrix_UB_31      0.1436203000
_diffrn_orient_matrix_UB_32      0.0253403000
_diffrn_orient_matrix_UB_33      0.0130920000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                10986
_reflns_number_total             11743
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_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)'
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 4812 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         11743
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.053
_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)+(0.0692P)²+0.7337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1121
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 O1, C40, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O2, C49, C50
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(O2)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C67(H67A,H67B), C6(H6A,H6B), C31(H31A,H31B), C27(H27A,H27B), C50(H50A,H50B),
 C13(H13A,H13B), C86(H86A,H86B), C70(H70A,H70B), C64(H64A,H64B), C20(H20A,H20B),
  C40(H40A,H40B), C57(H57A,H57B)
4.b Aromatic/amide H refined with riding coordinates:
 C46(H46), C43(H43), C2(H2), C29(H29), C8(H8), C22(H22), C71(H71), C25(H25),
 C73(H73), C72(H72), C74(H74), C78(H78), C80(H80), C77(H77), C11(H11), C10(H10),
  C23(H23), C9(H9), C79(H79), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S32 S 0.02442(9) 0.58826(4) 0.39055(7) 0.0445(2) Uani 1 1 d . . . . .
S85 S 0.09901(10) 0.27516(5) 0.65635(7) 0.0502(2) Uani 1 1 d . . . . .
F89 F 0.1955(2) 0.23814(11) 0.35197(18) 0.0549(6) Uani 1 1 d . . . . .
O68 O 0.6646(3) 0.57524(14) 0.79993(19) 0.0459(6) Uani 1 1 d . . . . .
O69 O 0.3162(3) 0.60124(13) 1.01426(19) 0.0443(6) Uani 1 1 d . . . . .
F82 F 0.8002(3) 0.75724(13) 0.9525(2) 0.0682(7) Uani 1 1 d . . . . .
O5 O -0.0583(2) 0.41733(12) 0.30706(18) 0.0410(5) Uani 1 1 d . . . . .
F90 F 0.4440(3) 0.23210(13) 0.4789(2) 0.0739(8) Uani 1 1 d . . . . .
O28 O 0.4226(2) 0.37350(13) 0.59756(19) 0.0434(5) Uani 1 1 d . . . . .
F83 F 0.9340(3) 0.54239(16) 1.09549(19) 0.0690(7) Uani 1 1 d . . . . .
O14 O 0.1235(3) 0.32689(15) 0.2077(2) 0.0480(6) Uani 1 1 d . . . . .
F84 F 0.7732(3) 0.55651(17) 1.2033(2) 0.0725(8) Uani 1 1 d . . . . .
O63 O 0.9584(3) 0.63723(17) 0.9686(2) 0.0555(7) Uani 1 1 d . . . . .
F81 F 0.6303(3) 0.76825(14) 1.0526(3) 0.0769(8) Uani 1 1 d . . . . .
F91 F 0.5771(3) 0.4082(2) 0.3094(2) 0.0854(10) Uani 1 1 d . . . . .
N38 N 0.2636(3) 0.60167(16) 0.5290(2) 0.0404(6) Uani 1 1 d . . . . .
N37 N 0.3442(3) 0.63394(15) 0.6069(2) 0.0398(6) Uani 1 1 d . . . . .
O19 O 0.6489(3) 0.31244(19) 0.4578(3) 0.0703(10) Uani 1 1 d . . . . .
N51 N 0.3286(3) 0.40222(16) 0.8422(2) 0.0438(6) Uani 1 1 d . . . . .
N34 N 0.0860(3) 0.67691(16) 0.5306(2) 0.0463(7) Uani 1 1 d . . . . .
F92 F 0.3322(3) 0.4185(2) 0.1898(2) 0.0982(13) Uani 1 1 d . . . . .
N53 N 0.2846(3) 0.36126(16) 0.7644(2) 0.0440(7) Uani 1 1 d . . . . .
O58 O 0.6103(3) 0.67718(18) 1.1835(3) 0.0680(9) Uani 1 1 d . . . . .
N35 N 0.1658(3) 0.70860(16) 0.6064(2) 0.0441(7) Uani 1 1 d . . . . .
N54 N 0.0890(3) 0.33888(18) 0.8103(3) 0.0534(8) Uani 1 1 d . . . . .
C1 C 0.2973(3) 0.39020(17) 0.5349(2) 0.0351(6) Uani 1 1 d . . . . .
C26 C 0.5928(3) 0.45852(18) 0.5863(2) 0.0385(7) Uani 1 1 d . . . . .
C42 C 0.3908(3) 0.59389(18) 0.9522(2) 0.0366(7) Uani 1 1 d . . . . .
C41 C 0.4524(3) 0.53165(17) 0.9529(2) 0.0369(7) Uani 1 1 d . . . . .
C44 C 0.4929(3) 0.63714(17) 0.8363(2) 0.0346(6) Uani 1 1 d . . . . .
C62 C 0.8708(4) 0.6480(2) 1.0188(3) 0.0485(9) Uani 1 1 d . . . . .
C45 C 0.5687(3) 0.57752(17) 0.8468(2) 0.0367(7) Uani 1 1 d . . . . .
C4 C 0.0526(3) 0.40921(16) 0.3888(2) 0.0340(6) Uani 1 1 d . . . . .
C66 C 0.8829(3) 0.53981(19) 0.7936(3) 0.0404(7) Uani 1 1 d . . . . .
C33 C 0.1375(3) 0.62438(17) 0.4932(3) 0.0380(7) Uani 1 1 d . . . . .
C46 C 0.5436(4) 0.52435(18) 0.9018(2) 0.0383(7) Uani 1 1 d . . . . .
H46 H 0.589460 0.482508 0.904435 0.046 Uiso 1 1 calc R U . . .
C43 C 0.4065(3) 0.64501(17) 0.8913(2) 0.0362(6) Uani 1 1 d . . . . .
H43 H 0.357532 0.686058 0.886914 0.043 Uiso 1 1 calc R U . . .
N52 N 0.1321(4) 0.37901(18) 0.8852(3) 0.0514(8) Uani 1 1 d . . . . .
C15 C 0.2529(4) 0.3299(2) 0.2683(3) 0.0441(8) Uani 1 1 d . . . . .
C30 C 0.1950(3) 0.34314(16) 0.5235(2) 0.0353(7) Uani 1 1 d . . . . .
C3 C 0.1498(3) 0.46088(16) 0.4087(2) 0.0343(6) Uani 1 1 d . . . . .
C36 C 0.2930(3) 0.68567(17) 0.6408(2) 0.0364(6) Uani 1 1 d . U . . .
C88 C 0.2875(4) 0.2822(2) 0.3432(3) 0.0458(8) Uani 1 1 d . . . . .
C2 C 0.2729(3) 0.44971(17) 0.4802(2) 0.0347(6) Uani 1 1 d . . . . .
H2 H 0.341432 0.483157 0.492017 0.042 Uiso 1 1 calc R U . . .
C7 C -0.1701(4) 0.35919(18) 0.1534(3) 0.0428(8) Uani 1 1 d . . . . .
C67 C 0.7690(3) 0.52507(19) 0.8339(3) 0.0404(7) Uani 1 1 d . . . . .
H67A H 0.731705 0.479483 0.812667 0.048 Uiso 1 1 calc R U . . .
H67B H 0.803574 0.525532 0.906120 0.048 Uiso 1 1 calc R U . . .
C6 C -0.1272(3) 0.35640(19) 0.2635(3) 0.0423(7) Uani 1 1 d . . . . .
H6A H -0.207607 0.349970 0.284398 0.051 Uiso 1 1 calc R U . . .
H6B H -0.066968 0.317023 0.286768 0.051 Uiso 1 1 calc R U . . .
C61 C 0.8604(4) 0.5991(2) 1.0850(3) 0.0530(9) Uani 1 1 d . . . . .
C49 C 0.2503(4) 0.40922(18) 0.8982(3) 0.0423(7) Uani 1 1 d . U . . .
C31 C 0.1259(4) 0.52598(17) 0.3523(3) 0.0389(7) Uani 1 1 d . . . . .
H31A H 0.081027 0.515441 0.282512 0.047 Uiso 1 1 calc R U . . .
H31B H 0.214250 0.546624 0.358065 0.047 Uiso 1 1 calc R U . . .
C29 C 0.0732(3) 0.35289(16) 0.4494(2) 0.0358(6) Uani 1 1 d . . . . .
H29 H 0.003168 0.320507 0.440222 0.043 Uiso 1 1 calc R U . . .
C87 C 0.4168(4) 0.2791(2) 0.4079(3) 0.0517(10) Uani 1 1 d . . . . .
C12 C -0.0796(4) 0.37045(18) 0.1009(3) 0.0426(7) Uani 1 1 d . . . . .
C65 C 0.9523(4) 0.6014(2) 0.8097(3) 0.0446(8) Uani 1 1 d . . . . .
C27 C 0.5112(4) 0.4272(2) 0.6446(3) 0.0448(8) Uani 1 1 d . . . . .
H27A H 0.574168 0.409552 0.706425 0.054 Uiso 1 1 calc R U . . .
H27B H 0.456990 0.463317 0.661540 0.054 Uiso 1 1 calc R U . . .
C8 C -0.3025(4) 0.3443(2) 0.1001(3) 0.0513(9) Uani 1 1 d . . . . .
H8 H -0.366054 0.336802 0.133390 0.062 Uiso 1 1 calc R U . . .
C56 C 0.4128(4) 0.6503(2) 1.2252(3) 0.0471(8) Uani 1 1 d . . . . .
C50 C 0.4263(4) 0.4735(2) 1.0116(3) 0.0444(7) Uani 1 1 d . U . . .
H50A H 0.449841 0.487619 1.080651 0.053 Uiso 1 1 calc R U . . .
H50B H 0.486159 0.435315 1.008393 0.053 Uiso 1 1 calc R U . . .
C22 C 0.7542(4) 0.4543(3) 0.4999(3) 0.0633(12) Uani 1 1 d . . . . .
H22 H 0.809964 0.428586 0.472572 0.076 Uiso 1 1 calc R U . . .
C71 C 0.9235(4) 0.4889(2) 0.7424(3) 0.0454(8) Uani 1 1 d . . . . .
H71 H 0.876597 0.446955 0.731402 0.054 Uiso 1 1 calc R U . . .
C55 C 0.3012(4) 0.67153(18) 1.1473(3) 0.0408(7) Uani 1 1 d . . . . .
C25 C 0.5939(4) 0.5290(2) 0.5787(3) 0.0463(8) Uani 1 1 d . . . . .
H25 H 0.538034 0.555255 0.605380 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6750(4) 0.4205(2) 0.5465(3) 0.0458(8) Uani 1 1 d . . . . .
C13 C 0.0654(4) 0.3856(2) 0.1496(3) 0.0448(8) Uani 1 1 d . . . . .
H13A H 0.110776 0.394416 0.100351 0.054 Uiso 1 1 calc R U . . .
H13B H 0.075557 0.426181 0.191676 0.054 Uiso 1 1 calc R U . . .
C59 C 0.6950(4) 0.6639(2) 1.1318(3) 0.0540(10) Uani 1 1 d . . . . .
C18 C 0.5181(4) 0.3212(2) 0.4001(3) 0.0545(10) Uani 1 1 d . . . . .
C86 C 0.2159(4) 0.28077(18) 0.5867(3) 0.0404(7) Uani 1 1 d . . . . .
H86A H 0.309124 0.280923 0.632478 0.048 Uiso 1 1 calc R U . . .
H86B H 0.205372 0.240095 0.544891 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4841(4) 0.3680(3) 0.3250(3) 0.0591(11) Uani 1 1 d . . . . .
C70 C 0.3013(4) 0.66978(19) 1.0433(3) 0.0447(8) Uani 1 1 d . . . . .
H70A H 0.215830 0.688967 1.000011 0.054 Uiso 1 1 calc R U . . .
H70B H 0.376233 0.697860 1.036838 0.054 Uiso 1 1 calc R U . . .
C75 C 0.7931(4) 0.7059(2) 1.0123(3) 0.0517(9) Uani 1 1 d . . . . .
C60 C 0.7763(4) 0.6066(2) 1.1404(3) 0.0540(10) Uani 1 1 d . . . . .
C16 C 0.3537(4) 0.3723(3) 0.2603(3) 0.0571(11) Uani 1 1 d . . . . .
C73 C 1.0995(4) 0.5584(2) 0.7231(3) 0.0545(10) Uani 1 1 d . . . . .
H73 H 1.173864 0.564776 0.699974 0.065 Uiso 1 1 calc R U . . .
C72 C 1.0304(4) 0.4979(2) 0.7073(3) 0.0512(9) Uani 1 1 d . . . . .
H72 H 1.056147 0.462490 0.672381 0.061 Uiso 1 1 calc R U . . .
C74 C 1.0597(4) 0.6098(2) 0.7731(3) 0.0519(9) Uani 1 1 d . . . . .
H74 H 1.106449 0.651819 0.782789 0.062 Uiso 1 1 calc R U . . .
C64 C 0.9175(4) 0.6575(2) 0.8663(3) 0.0513(9) Uani 1 1 d . . . . .
H64A H 0.964928 0.699525 0.858921 0.062 Uiso 1 1 calc R U . . .
H64B H 0.819372 0.666282 0.842093 0.062 Uiso 1 1 calc R U . . .
C20 C 0.6837(4) 0.3449(2) 0.5541(3) 0.0575(11) Uani 1 1 d . . . . .
H20A H 0.776279 0.331696 0.593260 0.069 Uiso 1 1 calc R U . . .
H20B H 0.621673 0.328437 0.588500 0.069 Uiso 1 1 calc R U . . .
C40 C 0.5048(3) 0.69344(18) 0.7699(3) 0.0389(6) Uani 1 1 d . U . . .
H40A H 0.544795 0.675798 0.721261 0.047 Uiso 1 1 calc R U . . .
H40B H 0.564963 0.729145 0.808352 0.047 Uiso 1 1 calc R U . . .
C78 C 0.3017(5) 0.6875(2) 1.3384(3) 0.0576(11) Uani 1 1 d . . . . .
H78 H 0.302424 0.693216 1.403778 0.069 Uiso 1 1 calc R U . . .
C80 C 0.1919(4) 0.6999(2) 1.1673(3) 0.0476(8) Uani 1 1 d . . . . .
H80 H 0.115843 0.714029 1.114904 0.057 Uiso 1 1 calc R U . . .
C47 C 0.1673(4) 0.33116(19) 0.7516(3) 0.0430(8) Uani 1 1 d . . . . .
C77 C 0.4113(5) 0.6585(2) 1.3197(3) 0.0533(9) Uani 1 1 d . . . . .
H77 H 0.486452 0.644029 1.372520 0.064 Uiso 1 1 calc R U . . .
C76 C 0.7066(4) 0.7118(2) 1.0657(4) 0.0562(11) Uani 1 1 d . . . . .
C11 C -0.1242(4) 0.3668(2) -0.0003(3) 0.0513(9) Uani 1 1 d . . . . .
H11 H -0.062455 0.375021 -0.034917 0.062 Uiso 1 1 calc R U . . .
C10 C -0.2564(5) 0.3514(2) -0.0516(3) 0.0561(10) Uani 1 1 d . . . . .
H10 H -0.285372 0.348851 -0.120802 0.067 Uiso 1 1 calc R U . . .
C23 C 0.7539(5) 0.5234(3) 0.4924(4) 0.0700(14) Uani 1 1 d . . . . .
H23 H 0.807792 0.545141 0.459437 0.084 Uiso 1 1 calc R U . . .
C9 C -0.3443(4) 0.3400(2) -0.0018(3) 0.0590(11) Uani 1 1 d . . . . .
H9 H -0.435253 0.328968 -0.036439 0.071 Uiso 1 1 calc R U . . .
C57 C 0.5369(4) 0.6214(2) 1.2092(3) 0.0560(10) Uani 1 1 d . . . . .
H57A H 0.593885 0.598767 1.269273 0.067 Uiso 1 1 calc R U . . .
H57B H 0.511565 0.587521 1.155900 0.067 Uiso 1 1 calc R U . . .
C79 C 0.1916(4) 0.7081(2) 1.2623(3) 0.0544(10) Uani 1 1 d . . . . .
H79 H 0.116097 0.727745 1.274910 0.065 Uiso 1 1 calc R U . . .
C24 C 0.6745(4) 0.5615(3) 0.5332(4) 0.0637(12) Uani 1 1 d . . . . .
H24 H 0.675386 0.609618 0.529876 0.076 Uiso 1 1 calc R U . . .
O1 O 0.3676(2) 0.72336(12) 0.71801(16) 0.0378(5) Uani 1 1 d . U . . .
O2 O 0.2827(3) 0.44905(14) 0.97737(19) 0.0477(5) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S32 C33 1.730(4) . ?
S32 C31 1.823(4) . ?
S85 C86 1.820(4) . ?
S85 C47 1.733(4) . ?
F89 C88 1.334(5) . ?
O68 C45 1.382(4) . ?
O68 C67 1.441(4) . ?
O69 C42 1.374(4) . ?
O69 C70 1.439(5) . ?
F82 C75 1.349(5) . ?
O5 C4 1.378(4) . ?
O5 C6 1.440(4) . ?
F90 C87 1.345(5) . ?
O28 C1 1.377(4) . ?
O28 C27 1.430(4) . ?
F83 C61 1.339(5) . ?
O14 C15 1.362(4) . ?
O14 C13 1.447(5) . ?
F84 C60 1.351(6) . ?
O63 C62 1.357(5) . ?
O63 C64 1.459(5) . ?
F81 C76 1.348(5) . ?
F91 C17 1.330(6) . ?
N38 N37 1.335(4) . ?
N38 C33 1.334(4) . ?
N37 C36 1.318(5) . ?
O19 C18 1.370(5) . ?
O19 C20 1.469(5) . ?
N51 N53 1.342(5) . ?
N51 C49 1.332(5) . ?
N34 N35 1.307(5) . ?
N34 C33 1.358(5) . ?
F92 C16 1.332(6) . ?
N53 C47 1.324(5) . ?
O58 C59 1.356(5) . ?
O58 C57 1.457(6) . ?
N35 C36 1.344(5) . ?
N54 N52 1.301(5) . ?
N54 C47 1.365(5) . ?
C1 C30 1.388(5) . ?
C1 C2 1.393(5) . ?
C26 C27 1.512(5) . ?
C26 C25 1.396(5) . ?
C26 C21 1.397(5) . ?
C42 C41 1.386(5) . ?
C42 C43 1.383(5) . ?
C41 C46 1.390(5) . ?
C41 C50 1.504(5) . ?
C44 C45 1.400(5) . ?
C44 C43 1.391(5) . ?
C44 C40 1.500(5) . ?
C62 C61 1.387(7) . ?
C62 C75 1.389(6) . ?
C45 C46 1.391(5) . ?
C4 C3 1.404(5) . ?
C4 C29 1.390(5) . ?
C66 C67 1.514(5) . ?
C66 C65 1.397(5) . ?
C66 C71 1.393(5) . ?
C46 H46 0.9500 . ?
C43 H43 0.9500 . ?
N52 C49 1.333(5) . ?
C15 C88 1.393(6) . ?
C15 C16 1.382(6) . ?
C30 C29 1.394(5) . ?
C30 C86 1.507(5) . ?
C3 C2 1.390(5) . ?
C3 C31 1.499(5) . ?
C36 O1 1.363(4) . ?
C88 C87 1.380(5) . ?
C2 H2 0.9500 . ?
C7 C6 1.512(5) . ?
C7 C12 1.408(6) . ?
C7 C8 1.387(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C61 C60 1.375(6) . ?
C49 O2 1.341(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C29 H29 0.9500 . ?
C87 C18 1.382(7) . ?
C12 C13 1.487(5) . ?
C12 C11 1.390(5) . ?
C65 C74 1.398(6) . ?
C65 C64 1.491(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C8 H8 0.9500 . ?
C8 C9 1.399(7) . ?
C56 C55 1.405(5) . ?
C56 C77 1.381(6) . ?
C56 C57 1.504(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 O2 1.506(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.395(7) . ?
C22 C23 1.368(9) . ?
C71 H71 0.9500 . ?
C71 C72 1.381(6) . ?
C55 C70 1.505(5) . ?
C55 C80 1.385(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.383(6) . ?
C21 C20 1.496(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C59 C60 1.398(6) . ?
C59 C76 1.377(7) . ?
C18 C17 1.382(7) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C17 C16 1.392(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C75 C76 1.371(6) . ?
C73 H73 0.9500 . ?
C73 C72 1.377(7) . ?
C73 C74 1.386(7) . ?
C72 H72 0.9500 . ?
C74 H74 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 O1 1.513(4) . ?
C78 H78 0.9500 . ?
C78 C77 1.385(7) . ?
C78 C79 1.378(7) . ?
C80 H80 0.9500 . ?
C80 C79 1.384(6) . ?
C77 H77 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.381(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.358(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(8) . ?
C9 H9 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C79 H79 0.9500 . ?
C24 H24 0.9500 . ?

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
C33 S32 C31 103.40(17) . . ?
C47 S85 C86 102.73(17) . . ?
C45 O68 C67 116.5(3) . . ?
C42 O69 C70 115.3(3) . . ?
C4 O5 C6 116.5(3) . . ?
C1 O28 C27 118.3(3) . . ?
C15 O14 C13 119.2(3) . . ?
C62 O63 C64 118.0(3) . . ?
C33 N38 N37 116.7(3) . . ?
C36 N37 N38 117.4(3) . . ?
C18 O19 C20 114.9(3) . . ?
C49 N51 N53 117.3(3) . . ?
N35 N34 C33 118.1(3) . . ?
C47 N53 N51 116.3(3) . . ?
C59 O58 C57 119.1(3) . . ?
N34 N35 C36 116.3(3) . . ?
N52 N54 C47 117.9(3) . . ?
O28 C1 C30 117.2(3) . . ?
O28 C1 C2 122.6(3) . . ?
C30 C1 C2 120.1(3) . . ?
C25 C26 C27 118.2(3) . . ?
C25 C26 C21 118.8(4) . . ?
C21 C26 C27 122.9(4) . . ?
O69 C42 C41 116.7(3) . . ?
O69 C42 C43 123.2(3) . . ?
C43 C42 C41 120.1(3) . . ?
C42 C41 C46 119.1(3) . . ?
C42 C41 C50 120.9(3) . . ?
C46 C41 C50 120.0(3) . . ?
C45 C44 C40 122.2(3) . . ?
C43 C44 C45 118.8(3) . . ?
C43 C44 C40 119.0(3) . . ?
O63 C62 C61 118.4(4) . . ?
O63 C62 C75 125.0(4) . . ?
C61 C62 C75 116.5(4) . . ?
O68 C45 C44 116.8(3) . . ?
O68 C45 C46 123.8(3) . . ?
C46 C45 C44 119.5(3) . . ?
O5 C4 C3 116.7(3) . . ?
O5 C4 C29 123.6(3) . . ?
C29 C4 C3 119.7(3) . . ?
C65 C66 C67 122.4(3) . . ?
C71 C66 C67 118.6(3) . . ?
C71 C66 C65 119.0(3) . . ?
N38 C33 S32 121.2(3) . . ?
N38 C33 N34 124.9(3) . . ?
N34 C33 S32 113.9(3) . . ?
C41 C46 C45 120.8(3) . . ?
C41 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C42 C43 C44 120.9(3) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
N54 N52 C49 116.7(3) . . ?
O14 C15 C88 115.5(4) . . ?
O14 C15 C16 127.1(4) . . ?
C16 C15 C88 117.3(3) . . ?
C1 C30 C29 118.8(3) . . ?
C1 C30 C86 121.1(3) . . ?
C29 C30 C86 120.0(3) . . ?
C4 C3 C31 121.8(3) . . ?
C2 C3 C4 118.5(3) . . ?
C2 C3 C31 119.7(3) . . ?
N37 C36 N35 126.7(3) . . ?
N37 C36 O1 122.1(3) . . ?
N35 C36 O1 111.2(3) . . ?
F89 C88 C15 119.8(3) . . ?
F89 C88 C87 119.3(4) . . ?
C87 C88 C15 120.9(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
C12 C7 C6 123.2(3) . . ?
C8 C7 C6 119.1(4) . . ?
C8 C7 C12 117.4(4) . . ?
O68 C67 C66 110.0(3) . . ?
O68 C67 H67A 109.7 . . ?
O68 C67 H67B 109.7 . . ?
C66 C67 H67A 109.7 . . ?
C66 C67 H67B 109.7 . . ?
H67A C67 H67B 108.2 . . ?
O5 C6 C7 111.7(3) . . ?
O5 C6 H6A 109.3 . . ?
O5 C6 H6B 109.3 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
F83 C61 C62 119.4(4) . . ?
F83 C61 C60 118.4(4) . . ?
C60 C61 C62 122.2(4) . . ?
N51 C49 N52 126.4(4) . . ?
N51 C49 O2 122.9(3) . . ?
N52 C49 O2 110.7(3) . . ?
S32 C31 H31A 108.5 . . ?
S32 C31 H31B 108.5 . . ?
C3 C31 S32 115.1(2) . . ?
C3 C31 H31A 108.5 . . ?
C3 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C4 C29 C30 121.0(3) . . ?
C4 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
F90 C87 C88 118.1(4) . . ?
F90 C87 C18 119.7(4) . . ?
C88 C87 C18 122.1(4) . . ?
C7 C12 C13 122.6(3) . . ?
C11 C12 C7 120.1(3) . . ?
C11 C12 C13 117.3(4) . . ?
C66 C65 C74 118.7(4) . . ?
C66 C65 C64 122.2(4) . . ?
C74 C65 C64 119.1(4) . . ?
O28 C27 C26 115.8(3) . . ?
O28 C27 H27A 108.3 . . ?
O28 C27 H27B 108.3 . . ?
C26 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(4) . . ?
C9 C8 H8 119.3 . . ?
C55 C56 C57 122.0(4) . . ?
C77 C56 C55 119.2(4) . . ?
C77 C56 C57 118.7(4) . . ?
C41 C50 H50A 108.8 . . ?
C41 C50 H50B 108.8 . . ?
C41 C50 O2 113.6(3) . . ?
H50A C50 H50B 107.7 . . ?
O2 C50 H50A 108.8 . . ?
O2 C50 H50B 108.8 . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C23 C22 C21 121.9(4) . . ?
C66 C71 H71 119.2 . . ?
C72 C71 C66 121.6(4) . . ?
C72 C71 H71 119.2 . . ?
C56 C55 C70 121.9(3) . . ?
C80 C55 C56 119.1(3) . . ?
C80 C55 C70 118.8(3) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.4(4) . . ?
C24 C25 H25 119.3 . . ?
C26 C21 C20 122.4(4) . . ?
C22 C21 C26 118.8(4) . . ?
C22 C21 C20 118.7(4) . . ?
O14 C13 C12 106.9(3) . . ?
O14 C13 H13A 110.3 . . ?
O14 C13 H13B 110.3 . . ?
C12 C13 H13A 110.3 . . ?
C12 C13 H13B 110.3 . . ?
H13A C13 H13B 108.6 . . ?
O58 C59 C60 126.5(5) . . ?
O58 C59 C76 117.9(4) . . ?
C76 C59 C60 115.5(4) . . ?
O19 C18 C87 121.3(4) . . ?
O19 C18 C17 121.4(5) . . ?
C87 C18 C17 117.0(4) . . ?
S85 C86 H86A 109.0 . . ?
S85 C86 H86B 109.0 . . ?
C30 C86 S85 113.1(3) . . ?
C30 C86 H86A 109.0 . . ?
C30 C86 H86B 109.0 . . ?
H86A C86 H86B 107.8 . . ?
F91 C17 C18 120.8(4) . . ?
F91 C17 C16 117.7(5) . . ?
C18 C17 C16 121.4(4) . . ?
O69 C70 C55 110.4(3) . . ?
O69 C70 H70A 109.6 . . ?
O69 C70 H70B 109.6 . . ?
C55 C70 H70A 109.6 . . ?
C55 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
F82 C75 C62 120.7(4) . . ?
F82 C75 C76 118.6(4) . . ?
C76 C75 C62 120.7(4) . . ?
F84 C60 C61 118.1(4) . . ?
F84 C60 C59 120.4(4) . . ?
C61 C60 C59 121.4(4) . . ?
F92 C16 C15 122.2(4) . . ?
F92 C16 C17 116.5(4) . . ?
C15 C16 C17 121.3(4) . . ?
C72 C73 H73 120.2 . . ?
C72 C73 C74 119.5(4) . . ?
C74 C73 H73 120.2 . . ?
C71 C72 H72 120.2 . . ?
C73 C72 C71 119.7(4) . . ?
C73 C72 H72 120.2 . . ?
C65 C74 H74 119.3 . . ?
C73 C74 C65 121.5(4) . . ?
C73 C74 H74 119.3 . . ?
O63 C64 C65 108.0(3) . . ?
O63 C64 H64A 110.1 . . ?
O63 C64 H64B 110.1 . . ?
C65 C64 H64A 110.1 . . ?
C65 C64 H64B 110.1 . . ?
H64A C64 H64B 108.4 . . ?
O19 C20 C21 111.9(4) . . ?
O19 C20 H20A 109.2 . . ?
O19 C20 H20B 109.2 . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C44 C40 H40A 109.6 . . ?
C44 C40 H40B 109.6 . . ?
C44 C40 O1 110.3(3) . . ?
H40A C40 H40B 108.1 . . ?
O1 C40 H40A 109.6 . . ?
O1 C40 H40B 109.6 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C79 C78 C77 120.1(4) . . ?
C55 C80 H80 119.4 . . ?
C79 C80 C55 121.2(4) . . ?
C79 C80 H80 119.4 . . ?
N53 C47 S85 121.8(3) . . ?
N53 C47 N54 125.4(4) . . ?
N54 C47 S85 112.8(3) . . ?
C56 C77 C78 120.9(4) . . ?
C56 C77 H77 119.5 . . ?
C78 C77 H77 119.5 . . ?
F81 C76 C59 119.0(4) . . ?
F81 C76 C75 117.4(4) . . ?
C75 C76 C59 123.6(4) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
C11 C10 H10 120.5 . . ?
C9 C10 C11 119.0(4) . . ?
C9 C10 H10 120.5 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.6 . . ?
O58 C57 C56 107.8(3) . . ?
O58 C57 H57A 110.2 . . ?
O58 C57 H57B 110.2 . . ?
C56 C57 H57A 110.2 . . ?
C56 C57 H57B 110.2 . . ?
H57A C57 H57B 108.5 . . ?
C78 C79 C80 119.5(4) . . ?
C78 C79 H79 120.2 . . ?
C80 C79 H79 120.2 . . ?
C25 C24 C23 119.4(5) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C36 O1 C40 113.6(2) . . ?
C49 O2 C50 115.0(3) . . ?

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
F89 C88 C87 F90 -1.3(5) . . . . ?
F89 C88 C87 C18 177.0(3) . . . . ?
O68 C45 C46 C41 175.4(3) . . . . ?
O69 C42 C41 C46 -171.3(3) . . . . ?
O69 C42 C41 C50 5.9(5) . . . . ?
O69 C42 C43 C44 174.1(3) . . . . ?
F82 C75 C76 F81 2.1(6) . . . . ?
F82 C75 C76 C59 -177.3(4) . . . . ?
O5 C4 C3 C2 -169.4(3) . . . . ?
O5 C4 C3 C31 8.2(5) . . . . ?
O5 C4 C29 C30 171.5(3) . . . . ?
F90 C87 C18 O19 5.8(5) . . . . ?
F90 C87 C18 C17 179.4(4) . . . . ?
O28 C1 C30 C29 -169.6(3) . . . . ?
O28 C1 C30 C86 7.7(5) . . . . ?
O28 C1 C2 C3 171.7(3) . . . . ?
F83 C61 C60 F84 0.6(6) . . . . ?
F83 C61 C60 C59 -178.8(4) . . . . ?
O14 C15 C88 F89 -0.6(5) . . . . ?
O14 C15 C88 C87 178.4(3) . . . . ?
O14 C15 C16 F92 1.9(7) . . . . ?
O14 C15 C16 C17 -177.0(4) . . . . ?
O63 C62 C61 F83 -1.7(5) . . . . ?
O63 C62 C61 C60 178.6(3) . . . . ?
O63 C62 C75 F82 0.2(6) . . . . ?
O63 C62 C75 C76 179.6(4) . . . . ?
F91 C17 C16 F92 -2.5(7) . . . . ?
F91 C17 C16 C15 176.5(4) . . . . ?
N38 N37 C36 N35 1.9(5) . . . . ?
N38 N37 C36 O1 -178.0(3) . . . . ?
N37 N38 C33 S32 178.3(2) . . . . ?
N37 N38 C33 N34 -0.7(5) . . . . ?
N37 C36 O1 C40 -9.4(4) . . . . ?
O19 C18 C17 F91 -3.0(6) . . . . ?
O19 C18 C17 C16 173.5(4) . . . . ?
N51 N53 C47 S85 -178.3(3) . . . . ?
N51 N53 C47 N54 0.4(5) . . . . ?
N51 C49 O2 C50 -12.7(5) . . . . ?
N34 N35 C36 N37 -1.3(5) . . . . ?
N34 N35 C36 O1 178.5(3) . . . . ?
N53 N51 C49 N52 0.6(6) . . . . ?
N53 N51 C49 O2 -179.5(3) . . . . ?
O58 C59 C60 F84 1.8(6) . . . . ?
O58 C59 C60 C61 -178.8(4) . . . . ?
O58 C59 C76 F81 -2.5(6) . . . . ?
O58 C59 C76 C75 176.9(4) . . . . ?
N35 N34 C33 S32 -177.9(3) . . . . ?
N35 N34 C33 N38 1.2(5) . . . . ?
N35 C36 O1 C40 170.7(3) . . . . ?
N54 N52 C49 N51 -0.2(6) . . . . ?
N54 N52 C49 O2 179.9(3) . . . . ?
C1 O28 C27 C26 -84.1(4) . . . . ?
C1 C30 C29 C4 -1.2(5) . . . . ?
C1 C30 C86 S85 120.8(3) . . . . ?
C26 C25 C24 C23 1.4(6) . . . . ?
C26 C21 C20 O19 122.9(4) . . . . ?
C42 O69 C70 C55 -144.4(3) . . . . ?
C42 C41 C46 C45 -3.0(5) . . . . ?
C42 C41 C50 O2 64.5(4) . . . . ?
C41 C42 C43 C44 -5.6(5) . . . . ?
C41 C50 O2 C49 78.7(4) . . . . ?
C44 C45 C46 C41 -5.3(5) . . . . ?
C44 C40 O1 C36 -79.2(3) . . . . ?
C62 O63 C64 C65 -134.7(4) . . . . ?
C62 C61 C60 F84 -179.7(4) . . . . ?
C62 C61 C60 C59 0.9(6) . . . . ?
C62 C75 C76 F81 -177.3(3) . . . . ?
C62 C75 C76 C59 3.3(6) . . . . ?
C45 O68 C67 C66 -166.3(3) . . . . ?
C45 C44 C43 C42 -2.7(5) . . . . ?
C45 C44 C40 O1 140.5(3) . . . . ?
C4 O5 C6 C7 -139.2(3) . . . . ?
C4 C3 C2 C1 -3.4(5) . . . . ?
C4 C3 C31 S32 80.5(4) . . . . ?
C66 C65 C74 C73 -1.1(6) . . . . ?
C66 C65 C64 O63 70.8(4) . . . . ?
C66 C71 C72 C73 0.2(6) . . . . ?
C33 S32 C31 C3 79.4(3) . . . . ?
C33 N38 N37 C36 -0.8(5) . . . . ?
C33 N34 N35 C36 -0.2(5) . . . . ?
C46 C41 C50 O2 -118.4(4) . . . . ?
C43 C42 C41 C46 8.4(5) . . . . ?
C43 C42 C41 C50 -174.4(3) . . . . ?
C43 C44 C45 O68 -172.5(3) . . . . ?
C43 C44 C45 C46 8.1(5) . . . . ?
C43 C44 C40 O1 -41.1(4) . . . . ?
N52 N54 C47 S85 178.8(3) . . . . ?
N52 N54 C47 N53 0.0(6) . . . . ?
N52 C49 O2 C50 167.2(3) . . . . ?
C15 O14 C13 C12 -173.2(3) . . . . ?
C15 C88 C87 F90 179.8(3) . . . . ?
C15 C88 C87 C18 -1.9(6) . . . . ?
C30 C1 C2 C3 -4.8(5) . . . . ?
C3 C4 C29 C30 -7.0(5) . . . . ?
C88 C15 C16 F92 178.2(4) . . . . ?
C88 C15 C16 C17 -0.6(6) . . . . ?
C88 C87 C18 O19 -172.5(3) . . . . ?
C88 C87 C18 C17 1.1(6) . . . . ?
C2 C1 C30 C29 7.1(5) . . . . ?
C2 C1 C30 C86 -175.7(3) . . . . ?
C2 C3 C31 S32 -102.0(3) . . . . ?
C7 C12 C13 O14 63.1(4) . . . . ?
C7 C12 C11 C10 -0.8(6) . . . . ?
C7 C8 C9 C10 -1.0(6) . . . . ?
C67 O68 C45 C44 161.1(3) . . . . ?
C67 O68 C45 C46 -19.6(5) . . . . ?
C67 C66 C65 C74 177.4(3) . . . . ?
C67 C66 C65 C64 -1.1(5) . . . . ?
C67 C66 C71 C72 -177.2(3) . . . . ?
C6 O5 C4 C3 155.0(3) . . . . ?
C6 O5 C4 C29 -23.5(5) . . . . ?
C6 C7 C12 C13 -4.6(6) . . . . ?
C6 C7 C12 C11 174.6(4) . . . . ?
C6 C7 C8 C9 -174.0(4) . . . . ?
C61 C62 C75 F82 177.6(4) . . . . ?
C61 C62 C75 C76 -3.0(5) . . . . ?
C49 N51 N53 C47 -0.7(5) . . . . ?
C31 S32 C33 N38 -4.0(3) . . . . ?
C31 S32 C33 N34 175.0(3) . . . . ?
C31 C3 C2 C1 179.0(3) . . . . ?
C29 C4 C3 C2 9.2(5) . . . . ?
C29 C4 C3 C31 -173.2(3) . . . . ?
C29 C30 C86 S85 -62.0(4) . . . . ?
C87 C18 C17 F91 -176.6(4) . . . . ?
C87 C18 C17 C16 -0.1(6) . . . . ?
C12 C7 C6 O5 56.5(5) . . . . ?
C12 C7 C8 C9 0.5(6) . . . . ?
C12 C11 C10 C9 0.3(6) . . . . ?
C65 C66 C67 O68 57.6(4) . . . . ?
C65 C66 C71 C72 -0.1(5) . . . . ?
C27 O28 C1 C30 -152.6(3) . . . . ?
C27 O28 C1 C2 30.9(5) . . . . ?
C27 C26 C25 C24 174.8(4) . . . . ?
C27 C26 C21 C22 -175.4(3) . . . . ?
C27 C26 C21 C20 3.1(5) . . . . ?
C8 C7 C6 O5 -129.2(3) . . . . ?
C8 C7 C12 C13 -178.9(4) . . . . ?
C8 C7 C12 C11 0.3(5) . . . . ?
C56 C55 C70 O69 62.2(5) . . . . ?
C56 C55 C80 C79 0.5(6) . . . . ?
C50 C41 C46 C45 179.8(3) . . . . ?
C22 C21 C20 O19 -58.6(5) . . . . ?
C22 C23 C24 C25 -1.7(7) . . . . ?
C71 C66 C67 O68 -125.4(3) . . . . ?
C71 C66 C65 C74 0.5(5) . . . . ?
C71 C66 C65 C64 -178.1(3) . . . . ?
C55 C56 C77 C78 -0.2(6) . . . . ?
C55 C56 C57 O58 74.3(5) . . . . ?
C55 C80 C79 C78 -0.2(6) . . . . ?
C25 C26 C27 O28 130.5(4) . . . . ?
C25 C26 C21 C22 -0.5(5) . . . . ?
C25 C26 C21 C20 178.0(3) . . . . ?
C21 C26 C27 O28 -54.6(5) . . . . ?
C21 C26 C25 C24 -0.2(5) . . . . ?
C21 C22 C23 C24 0.9(7) . . . . ?
C13 O14 C15 C88 159.8(3) . . . . ?
C13 O14 C15 C16 -23.8(6) . . . . ?
C13 C12 C11 C10 178.5(4) . . . . ?
C59 O58 C57 C56 -155.9(4) . . . . ?
C18 O19 C20 C21 -65.1(6) . . . . ?
C18 C17 C16 F92 -179.0(4) . . . . ?
C18 C17 C16 C15 -0.1(7) . . . . ?
C86 S85 C47 N53 -5.7(4) . . . . ?
C86 S85 C47 N54 175.5(3) . . . . ?
C86 C30 C29 C4 -178.5(3) . . . . ?
C70 O69 C42 C41 155.0(3) . . . . ?
C70 O69 C42 C43 -24.7(4) . . . . ?
C70 C55 C80 C79 -174.4(4) . . . . ?
C75 C62 C61 F83 -179.3(3) . . . . ?
C75 C62 C61 C60 1.0(5) . . . . ?
C60 C59 C76 F81 179.3(3) . . . . ?
C60 C59 C76 C75 -1.3(6) . . . . ?
C16 C15 C88 F89 -177.3(4) . . . . ?
C16 C15 C88 C87 1.6(5) . . . . ?
C72 C73 C74 C65 1.2(6) . . . . ?
C74 C65 C64 O63 -107.8(4) . . . . ?
C74 C73 C72 C71 -0.8(6) . . . . ?
C64 O63 C62 C61 141.1(4) . . . . ?
C64 O63 C62 C75 -41.5(5) . . . . ?
C64 C65 C74 C73 177.6(4) . . . . ?
C20 O19 C18 C87 -84.9(5) . . . . ?
C20 O19 C18 C17 101.8(5) . . . . ?
C40 C44 C45 O68 5.8(4) . . . . ?
C40 C44 C45 C46 -173.5(3) . . . . ?
C40 C44 C43 C42 178.9(3) . . . . ?
C80 C55 C70 O69 -123.0(4) . . . . ?
C47 S85 C86 C30 -78.3(3) . . . . ?
C47 N54 N52 C49 -0.2(5) . . . . ?
C77 C56 C55 C70 174.5(4) . . . . ?
C77 C56 C55 C80 -0.3(6) . . . . ?
C77 C56 C57 O58 -103.2(4) . . . . ?
C77 C78 C79 C80 -0.4(7) . . . . ?
C76 C59 C60 F84 179.8(4) . . . . ?
C76 C59 C60 C61 -0.8(6) . . . . ?
C11 C12 C13 O14 -116.1(4) . . . . ?
C11 C10 C9 C8 0.6(6) . . . . ?
C23 C22 C21 C26 0.2(6) . . . . ?
C23 C22 C21 C20 -178.4(4) . . . . ?
C57 O58 C59 C60 -36.3(6) . . . . ?
C57 O58 C59 C76 145.8(4) . . . . ?
C57 C56 C55 C70 -2.9(6) . . . . ?
C57 C56 C55 C80 -177.7(4) . . . . ?
C57 C56 C77 C78 177.3(4) . . . . ?
C79 C78 C77 C56 0.6(7) . . . . ?

_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 3.425
_oxdiff_exptl_absorpt_empirical_full_min 0.391
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_22a1_auto
_database_code_depnum_ccdc_archive 'CCDC 2261299'
loop_
_audit_author_name
_audit_author_address
'Mei-Xiang Wang'
;Tsinghua University
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_audit_creation_date             2023-03-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H34 N8 O6 S2, 5(C0.333 H0.333 Cl)'
_chemical_formula_sum            'C43.67 H35.67 Cl5 N8 O6 S2'
_chemical_formula_weight         1009.84
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O F N S'
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'
Cl Cl 0.3639 0.7018 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   21.6918(2)
_cell_length_b                   21.6918(2)
_cell_length_c                   24.6601(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10048.9(2)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    44576
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      77.7660
_cell_measurement_theta_min      2.9180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4668
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.300
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            64749
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.622
_diffrn_reflns_theta_min         2.957
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -14.00   0.50    0.23    --  -48.26 126.00  85.00  162
  2  ω   -107.00 -23.00   0.50    0.23    --  -48.26 145.00-106.00  168
  3  ω   -119.00 -60.50   0.50    0.23    --  -48.26-145.00-158.00  117
  4  ω   -119.00 -73.50   0.50    0.23    --  -48.26-126.00   9.00   91
  5  ω     66.00 121.00   0.50    0.23    --   48.26 145.00-106.00  110
  6  ω     19.00  95.00   0.50    0.23    --   48.26-126.00   9.00  152
  7  ω     30.00 107.00   0.50    0.23    --   48.26-145.00-158.00  154
  8  ω   -126.00 -32.00   0.50    0.91    -- -104.00 145.00-106.00  188
  9  ω   -112.00 -32.00   0.50    0.91    -- -104.00 126.00  85.00  160
 10  ω   -175.00 -73.50   0.50    0.91    -- -104.00-126.00   9.00  203
 11  ω     66.00 170.00   0.50    0.91    --  106.93 145.00-106.00  208
 12  ω     35.00 126.00   0.50    0.91    --  106.93-145.00-158.00  182
 13  ω     79.00 178.00   0.50    0.91    --  106.93 126.00  85.00  198
 14  ω     35.00 112.00   0.50    0.91    --  106.93-126.00   9.00  154
 15  ω    -24.00  26.00   0.50    0.23    --  -48.26  19.00 -60.00  100
 16  ω    -24.00  26.00   0.50    0.23    --  -48.26  19.00-120.00  100
 17  ω    -24.00  26.00   0.50    0.23    --  -48.26  19.00  60.00  100
 18  ω   -119.00 -74.00   0.50    0.23    --  -48.26-125.00 -30.00   90
 19  ω   -119.00 -27.00   0.50    0.23    --  -48.26 -77.00 -60.00  184
 20  ω   -119.00 -74.00   0.50    0.23    --  -48.26-125.00-120.00   90
 21  ω   -119.00 -74.00   0.50    0.23    --  -48.26-125.00  60.00   90
 22  ω    -64.00 -32.00   0.50    0.91    -- -104.00  57.00 120.00   64
 23  ω    -64.00 -32.00   0.50    0.91    -- -104.00  57.00 -90.00   64
 24  ω    -64.00 -32.00   0.50    0.91    -- -104.00  57.00 150.00   64
 25  ω   -175.00 -92.00   0.50    0.91    -- -104.00 -48.00 -30.32  166
 26  ω   -175.00 -87.00   0.50    0.91    -- -104.00 -66.00 -48.07  176
 27  ω   -108.00 -32.00   0.50    0.91    -- -104.00 111.00   2.42  152
 28  ω   -111.00 -32.00   0.50    0.91    -- -104.00 125.00  30.00  158
 29  ω    -64.00 -32.00   0.50    0.91    -- -104.00  57.00  60.00   64
 30  ω   -103.00 -32.00   0.50    0.91    -- -104.00  77.00 -60.00  142
 31  ω   -175.00 -92.00   0.50    0.91    -- -104.00 -53.00  18.45  166
 32  ω    -61.00 -32.00   0.50    0.91    -- -104.00  57.00-120.00   58
 33  ω   -139.00-113.00   0.50    0.91    -- -104.00-145.00-158.00   52
 34  ω   -169.00-117.00   0.50    0.91    -- -104.00 -49.00 -83.28  104
 35  ω    -63.00 -38.00   0.50    0.91    -- -104.00  57.00  30.00   50
 36  ω    -64.00 -32.00   0.50    0.91    -- -104.00  57.00  90.00   64
 37  ω   -175.00 -92.00   0.50    0.91    -- -104.00 -52.00  95.82  166
 38  ω     36.00  61.00   0.50    0.91    --  106.93 -57.00-180.00   50
 39  ω     36.00  65.00   0.50    0.91    --  106.93 -57.00 -30.00   58
 40  ω    121.00 171.00   0.50    0.91    --  106.93 125.00 -60.00  100
 41  ω     42.00  67.00   0.50    0.91    --  106.93 -57.00-120.00   50
 42  ω     38.00 105.00   0.50    0.91    --  106.93 -99.00  30.00  134
 43  ω     39.00  68.00   0.50    0.91    --  106.93 -57.00  60.00   58
 44  ω    132.00 158.00   0.50    0.91    --  106.93  38.00-150.00   52
 45  ω     55.00 106.00   0.50    0.91    --  106.93 -99.00-120.00  102
 46  ω     65.00 103.00   0.50    0.91    --  106.93 -99.00-180.00   76
 47  ω     51.00 100.00   0.50    0.91    --  106.93 -99.00-150.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0553288667
_diffrn_orient_matrix_UB_12      -0.0400685333
_diffrn_orient_matrix_UB_13      0.0447941667
_diffrn_orient_matrix_UB_21      -0.0417239000
_diffrn_orient_matrix_UB_22      -0.0629819000
_diffrn_orient_matrix_UB_23      -0.0389671000
_diffrn_orient_matrix_UB_31      0.0438447333
_diffrn_orient_matrix_UB_32      -0.0339043333
_diffrn_orient_matrix_UB_33      0.0194423667
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.934
_reflns_number_gt                9059
_reflns_number_total             9218
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_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)'
_refine_diff_density_max         0.922
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Flack x determined using 4312 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(4)
_refine_ls_extinction_coef       .
_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     583
_refine_ls_number_reflns         9218
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.041
_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)+(0.1287P)²+12.0225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1658
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C60(H60), C66(H66), C62(H62)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C18(H18A,H18B), C50(H50A,H50B), C28(H28A,H28B), C41(H41A,H41B),
 C14(H14A,H14B), C34(H34A,H34B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C55(H55), C16(H16), C23(H23), C22(H22), C53(H53), C40(H40), C39(H39),
 C11(H11), C54(H54), C10(H10), C5(H5), C58(H58), C52(H52), C56(H56), C36(H36),
 C57(H57), C37(H37), C51(H51)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S42 S 0.65374(6) 0.60781(7) 0.39486(5) 0.0434(3) Uani 1 1 d . . . . .
Cl59 Cl 0.34279(7) 0.59463(7) 0.71017(6) 0.0500(3) Uani 1 1 d . . . . .
S33 S 0.60442(7) 0.47451(9) 0.65509(6) 0.0535(3) Uani 1 1 d . . . . .
Cl61 Cl 0.59541(12) 0.87754(11) 0.26687(8) 0.0752(5) Uani 1 1 d . . . . .
Cl65 Cl 0.28715(12) 0.57762(12) 0.27822(9) 0.0803(5) Uani 1 1 d . . . . .
Cl64 Cl 0.63284(14) 0.80462(13) 0.34854(11) 0.0918(7) Uani 1 1 d . . . . .
Cl63 Cl 0.73569(12) 0.89191(15) 0.26967(12) 0.0976(8) Uani 1 1 d . . . . .
O19 O 0.25807(16) 0.51306(18) 0.59250(13) 0.0338(6) Uani 1 1 d . . . . .
O49 O 0.38207(18) 0.57989(17) 0.40223(14) 0.0378(7) Uani 1 1 d . . . . .
O13 O 0.03475(19) 0.28719(18) 0.59961(15) 0.0411(7) Uani 1 1 d . . . . .
O2 O 0.31918(18) 0.38459(17) 0.42310(13) 0.0352(6) Uani 1 1 d . . . . .
O26 O 0.3354(2) 0.45342(19) 0.65131(13) 0.0403(7) Uani 1 1 d . . . . .
O8 O 0.0932(2) 0.1689(3) 0.4220(2) 0.0600(11) Uani 1 1 d . . . . .
N31 N 0.4671(2) 0.4088(2) 0.62456(19) 0.0431(9) Uani 1 1 d . . . . .
N47 N 0.4460(2) 0.5222(2) 0.38859(17) 0.0369(8) Uani 1 1 d . . . . .
N45 N 0.5008(2) 0.6472(2) 0.40488(18) 0.0413(9) Uani 1 1 d . . . . .
N48 N 0.5108(2) 0.5286(2) 0.38756(17) 0.0381(8) Uani 1 1 d . . . . .
N44 N 0.5634(2) 0.6526(2) 0.40405(18) 0.0418(9) Uani 1 1 d . . . . .
C17 C 0.1471(2) 0.5078(2) 0.56656(16) 0.0285(7) Uani 1 1 d . . . . .
N29 N 0.4033(2) 0.4041(2) 0.62382(17) 0.0408(8) Uani 1 1 d . . . . .
C21 C 0.2822(2) 0.4249(2) 0.56084(16) 0.0302(8) Uani 1 1 d . . . . .
C20 C 0.2715(2) 0.4817(2) 0.54884(16) 0.0284(7) Uani 1 1 d . . . . .
N30 N 0.4511(3) 0.5134(2) 0.67227(16) 0.0446(9) Uani 1 1 d . . . . .
C43 C 0.5667(3) 0.5924(2) 0.39587(17) 0.0357(9) Uani 1 1 d . . . . .
N32 N 0.5137(3) 0.5178(2) 0.67334(18) 0.0480(10) Uani 1 1 d . . . . .
C1 C 0.3058(2) 0.4167(2) 0.46621(16) 0.0286(7) Uani 1 1 d . . . . .
C55 C 0.0024(2) 0.4269(3) 0.54240(19) 0.0353(8) Uani 1 1 d . . . . .
H55 H -0.046688 0.399267 0.533705 0.042 Uiso 1 1 calc R U . . .
C16 C 0.1084(2) 0.4372(2) 0.58272(16) 0.0304(8) Uani 1 1 d . . . . .
H16 H 0.131510 0.416375 0.601783 0.036 Uiso 1 1 calc R U . . .
C23 C 0.2789(2) 0.5064(2) 0.49568(17) 0.0297(8) Uani 1 1 d . . . . .
H23 H 0.270396 0.544281 0.487487 0.036 Uiso 1 1 calc R U . . .
C22 C 0.2974(2) 0.3913(2) 0.51937(17) 0.0311(8) Uani 1 1 d . . . . .
H22 H 0.302192 0.350964 0.527109 0.037 Uiso 1 1 calc R U . . .
C15 C 0.0358(2) 0.3963(2) 0.57127(17) 0.0305(8) Uani 1 1 d . . . . .
C3 C 0.3602(2) 0.3512(2) 0.43393(19) 0.0356(9) Uani 1 1 d . . . . .
H3A H 0.390580 0.373915 0.466039 0.043 Uiso 1 1 calc R U . . .
H3B H 0.391849 0.358814 0.402668 0.043 Uiso 1 1 calc R U . . .
C24 C 0.2988(2) 0.4756(2) 0.45425(16) 0.0293(8) Uani 1 1 d . . . . .
C4 C 0.3147(3) 0.2722(2) 0.44420(18) 0.0350(9) Uani 1 1 d . . . . .
C18 C 0.2237(2) 0.5533(2) 0.58242(17) 0.0331(8) Uani 1 1 d . . . . .
H18A H 0.249260 0.587909 0.553066 0.040 Uiso 1 1 calc R U . . .
H18B H 0.226499 0.580453 0.615479 0.040 Uiso 1 1 calc R U . . .
C12 C 0.0514(2) 0.2624(2) 0.5536(2) 0.0380(9) Uani 1 1 d . . . . .
C25 C 0.5195(3) 0.4646(3) 0.64966(19) 0.0432(10) Uani 1 1 d . . . . .
C27 C 0.3975(3) 0.4552(2) 0.64782(17) 0.0371(9) Uani 1 1 d . . . . .
C53 C 0.1128(3) 0.5377(2) 0.53832(17) 0.0330(8) Uani 1 1 d . . . . .
H53 H 0.138870 0.585989 0.527103 0.040 Uiso 1 1 calc R U . . .
C46 C 0.4432(2) 0.5810(2) 0.39861(17) 0.0335(8) Uani 1 1 d . . . . .
C50 C 0.3158(2) 0.5103(3) 0.39962(17) 0.0356(9) Uani 1 1 d . . . . .
H50A H 0.321501 0.479282 0.373072 0.043 Uiso 1 1 calc R U . . .
H50B H 0.276160 0.517096 0.387346 0.043 Uiso 1 1 calc R U . . .
C28 C 0.2759(3) 0.3999(3) 0.61848(18) 0.0372(9) Uani 1 1 d . . . . .
H28A H 0.230240 0.391326 0.634015 0.045 Uiso 1 1 calc R U . . .
H28B H 0.276266 0.354405 0.619304 0.045 Uiso 1 1 calc R U . . .
C40 C 0.5616(2) 0.4332(3) 0.4636(2) 0.0388(10) Uani 1 1 d . . . . .
H40 H 0.522107 0.417506 0.439845 0.047 Uiso 1 1 calc R U . . .
C41 C 0.6411(3) 0.5183(3) 0.3913(2) 0.0436(10) Uani 1 1 d . . . . .
H41A H 0.599602 0.488491 0.367887 0.052 Uiso 1 1 calc R U . . .
H41B H 0.683576 0.520566 0.374347 0.052 Uiso 1 1 calc R U . . .
C35 C 0.6294(3) 0.4840(3) 0.4458(2) 0.0415(10) Uani 1 1 d . . . . .
C39 C 0.5512(3) 0.4053(3) 0.5161(2) 0.0424(10) Uani 1 1 d . . . . .
H39 H 0.504598 0.371566 0.527871 0.051 Uiso 1 1 calc R U . . .
C11 C 0.0396(3) 0.2761(3) 0.5011(2) 0.0427(10) Uani 1 1 d . . . . .
H11 H 0.020494 0.306437 0.494280 0.051 Uiso 1 1 calc R U . . .
C14 C -0.0078(3) 0.3203(3) 0.5916(2) 0.0391(9) Uani 1 1 d . . . . .
H14A H -0.030660 0.320270 0.626389 0.047 Uiso 1 1 calc R U . . .
H14B H -0.045932 0.292091 0.565153 0.047 Uiso 1 1 calc R U . . .
C54 C 0.0408(3) 0.4972(3) 0.52650(19) 0.0372(9) Uani 1 1 d . . . . .
H54 H 0.017743 0.518065 0.507365 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2009(3) 0.1633(3) 0.4436(2) 0.0460(11) Uani 1 1 d . . . . .
C60 C 0.333333 0.666667 0.7332(3) 0.0426(17) Uani 1 3 d S T P . .
H60 H 0.333333 0.666668 0.773755 0.051 Uiso 1 3 calc R U P . .
C38 C 0.6081(3) 0.4264(3) 0.5508(2) 0.0457(11) Uani 1 1 d . . . . .
C10 C 0.0561(3) 0.2446(3) 0.4577(2) 0.0464(11) Uani 1 1 d . . . . .
H10 H 0.048909 0.254043 0.421345 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2417(3) 0.2362(2) 0.4336(2) 0.0391(9) Uani 1 1 d . . . . .
H5 H 0.219782 0.261380 0.419517 0.047 Uiso 1 1 calc R U . . .
C58 C 0.2330(4) 0.1267(3) 0.4628(3) 0.0556(14) Uani 1 1 d . . . . .
H58 H 0.205326 0.077060 0.469847 0.067 Uiso 1 1 calc R U . . .
C52 C 0.0819(4) 0.2205(3) 0.5640(2) 0.0521(13) Uani 1 1 d . . . . .
H52 H 0.092080 0.212999 0.600072 0.062 Uiso 1 1 calc R U . . .
C9 C 0.0828(3) 0.2001(3) 0.4683(3) 0.0490(12) Uani 1 1 d . . . . .
C56 C 0.3467(3) 0.2349(3) 0.4632(2) 0.0465(11) Uani 1 1 d . . . . .
H56 H 0.396457 0.258853 0.470107 0.056 Uiso 1 1 calc R U . . .
C36 C 0.6863(3) 0.5010(3) 0.4805(3) 0.0528(13) Uani 1 1 d . . . . .
H36 H 0.733396 0.532796 0.468521 0.063 Uiso 1 1 calc R U . . .
C34 C 0.5969(3) 0.4042(3) 0.6102(3) 0.0541(13) Uani 1 1 d . . . . .
H34A H 0.632527 0.390764 0.621007 0.065 Uiso 1 1 calc R U . . .
H34B H 0.549058 0.361745 0.614582 0.065 Uiso 1 1 calc R U . . .
C57 C 0.3053(4) 0.1621(3) 0.4719(3) 0.0555(14) Uani 1 1 d . . . . .
H57 H 0.327327 0.136256 0.484345 0.067 Uiso 1 1 calc R U . . .
C37 C 0.6757(3) 0.4728(4) 0.5318(3) 0.0575(14) Uani 1 1 d . . . . .
H37 H 0.715546 0.485385 0.554596 0.069 Uiso 1 1 calc R U . . .
C51 C 0.0975(4) 0.1892(4) 0.5194(3) 0.0599(15) Uani 1 1 d . . . . .
H51 H 0.118360 0.160393 0.525584 0.072 Uiso 1 1 calc R U . . .
C66 C 0.333333 0.666667 0.3030(6) 0.070(3) Uani 1 3 d S T P . .
H66 H 0.333334 0.666666 0.343562 0.085 Uiso 1 3 calc R U P . .
C7 C 0.1223(3) 0.1237(3) 0.4306(4) 0.0644(18) Uani 1 1 d . . . . .
H7A H 0.114380 0.094599 0.397658 0.077 Uiso 1 1 calc R U . . .
H7B H 0.096376 0.090823 0.460848 0.077 Uiso 1 1 calc R U . . .
C62 C 0.6633(5) 0.8811(4) 0.3080(3) 0.0695(18) Uani 1 1 d . . . . .
H62 H 0.680314 0.923199 0.332622 0.083 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S42 C43 1.746(5) . ?
S42 C41 1.823(6) . ?
Cl59 C60 1.768(3) . ?
S33 C25 1.749(6) . ?
S33 C34 1.824(7) . ?
Cl61 C62 1.758(10) . ?
Cl65 C66 1.781(5) . ?
Cl64 C62 1.759(8) . ?
Cl63 C62 1.746(8) . ?
O19 C20 1.380(5) . ?
O19 C18 1.425(5) . ?
O49 C46 1.319(6) . ?
O49 C50 1.475(6) . ?
O13 C12 1.378(6) . ?
O13 C14 1.438(6) . ?
O2 C1 1.380(5) . ?
O2 C3 1.426(6) . ?
O26 C27 1.330(7) . ?
O26 C28 1.473(6) . ?
O8 C9 1.402(7) . ?
O8 C7 1.423(9) . ?
N31 N29 1.335(6) . ?
N31 C25 1.329(7) . ?
N47 N48 1.343(6) . ?
N47 C46 1.329(6) . ?
N45 N44 1.304(7) . ?
N45 C46 1.361(6) . ?
N48 C43 1.322(6) . ?
N44 C43 1.357(6) . ?
C17 C16 1.387(6) . ?
C17 C18 1.499(6) . ?
C17 C53 1.393(6) . ?
N29 C27 1.318(7) . ?
C21 C20 1.396(6) . ?
C21 C22 1.388(6) . ?
C21 C28 1.503(6) . ?
C20 C23 1.394(6) . ?
N30 N32 1.314(8) . ?
N30 C27 1.358(6) . ?
N32 C25 1.355(8) . ?
C1 C22 1.399(6) . ?
C1 C24 1.391(6) . ?
C55 H55 0.9500 . ?
C55 C15 1.397(6) . ?
C55 C54 1.380(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.396(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(6) . ?
C22 H22 0.9500 . ?
C15 C14 1.518(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.510(6) . ?
C24 C50 1.497(6) . ?
C4 C5 1.397(7) . ?
C4 C56 1.385(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C12 C11 1.382(8) . ?
C12 C52 1.390(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C40 H40 0.9500 . ?
C40 C35 1.396(7) . ?
C40 C39 1.398(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C35 1.494(8) . ?
C35 C36 1.392(8) . ?
C39 H39 0.9500 . ?
C39 C38 1.379(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.409(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C54 H54 0.9500 . ?
C6 C5 1.394(7) . ?
C6 C58 1.378(9) . ?
C6 C7 1.511(9) . ?
C60 H60 1.0000 . ?
C38 C34 1.522(8) . ?
C38 C37 1.381(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.376(9) . ?
C5 H5 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.377(11) . ?
C52 H52 0.9500 . ?
C52 C51 1.419(9) . ?
C9 C51 1.350(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.389(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.374(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C57 H57 0.9500 . ?
C37 H37 0.9500 . ?
C51 H51 0.9500 . ?
C66 H66 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C62 H62 1.0000 . ?

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
C43 S42 C41 103.0(2) . . ?
C25 S33 C34 101.6(3) . . ?
C20 O19 C18 118.0(3) . . ?
C46 O49 C50 118.2(3) . . ?
C12 O13 C14 116.2(4) . . ?
C1 O2 C3 117.1(3) . . ?
C27 O26 C28 117.5(4) . . ?
C9 O8 C7 116.4(6) . . ?
C25 N31 N29 117.3(5) . . ?
C46 N47 N48 116.8(4) . . ?
N44 N45 C46 117.2(4) . . ?
C43 N48 N47 118.0(4) . . ?
N45 N44 C43 118.0(4) . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 C53 119.2(4) . . ?
C53 C17 C18 119.8(4) . . ?
C27 N29 N31 117.5(4) . . ?
C20 C21 C28 119.6(4) . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 C28 120.6(4) . . ?
O19 C20 C21 116.0(4) . . ?
O19 C20 C23 123.8(4) . . ?
C23 C20 C21 120.0(4) . . ?
N32 N30 C27 116.8(4) . . ?
N48 C43 S42 122.4(4) . . ?
N48 C43 N44 124.7(4) . . ?
N44 C43 S42 112.9(3) . . ?
N30 N32 C25 117.6(4) . . ?
O2 C1 C22 122.8(4) . . ?
O2 C1 C24 116.6(4) . . ?
C24 C1 C22 120.6(4) . . ?
C15 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C15 120.1(4) . . ?
C17 C16 H16 119.6 . . ?
C17 C16 C15 120.7(4) . . ?
C15 C16 H16 119.6 . . ?
C20 C23 H23 119.8 . . ?
C20 C23 C24 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C21 C22 C1 120.1(4) . . ?
C21 C22 H22 120.0 . . ?
C1 C22 H22 120.0 . . ?
C55 C15 C14 119.7(4) . . ?
C16 C15 C55 119.3(4) . . ?
C16 C15 C14 121.0(4) . . ?
O2 C3 H3A 109.0 . . ?
O2 C3 H3B 109.0 . . ?
O2 C3 C4 112.9(4) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C1 C24 C23 118.9(4) . . ?
C1 C24 C50 122.7(4) . . ?
C23 C24 C50 118.3(4) . . ?
C5 C4 C3 121.2(4) . . ?
C56 C4 C3 119.1(5) . . ?
C56 C4 C5 119.8(4) . . ?
O19 C18 C17 112.9(3) . . ?
O19 C18 H18A 109.0 . . ?
O19 C18 H18B 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
O13 C12 C11 125.1(4) . . ?
O13 C12 C52 114.0(5) . . ?
C11 C12 C52 121.0(5) . . ?
N31 C25 S33 121.2(4) . . ?
N31 C25 N32 125.1(5) . . ?
N32 C25 S33 113.7(4) . . ?
O26 C27 N30 112.5(4) . . ?
N29 C27 O26 121.8(4) . . ?
N29 C27 N30 125.7(5) . . ?
C17 C53 H53 119.8 . . ?
C54 C53 C17 120.3(4) . . ?
C54 C53 H53 119.8 . . ?
O49 C46 N47 121.5(4) . . ?
O49 C46 N45 113.3(4) . . ?
N47 C46 N45 125.2(4) . . ?
O49 C50 C24 110.1(3) . . ?
O49 C50 H50A 109.6 . . ?
O49 C50 H50B 109.6 . . ?
C24 C50 H50A 109.6 . . ?
C24 C50 H50B 109.6 . . ?
H50A C50 H50B 108.2 . . ?
O26 C28 C21 110.4(4) . . ?
O26 C28 H28A 109.6 . . ?
O26 C28 H28B 109.6 . . ?
C21 C28 H28A 109.6 . . ?
C21 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C35 C40 H40 119.6 . . ?
C35 C40 C39 120.8(5) . . ?
C39 C40 H40 119.6 . . ?
S42 C41 H41A 109.1 . . ?
S42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C35 C41 S42 112.6(3) . . ?
C35 C41 H41A 109.1 . . ?
C35 C41 H41B 109.1 . . ?
C40 C35 C41 121.7(5) . . ?
C36 C35 C40 117.4(5) . . ?
C36 C35 C41 120.9(5) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 C40 120.5(5) . . ?
C38 C39 H39 119.8 . . ?
C12 C11 H11 120.4 . . ?
C12 C11 C10 119.1(5) . . ?
C10 C11 H11 120.4 . . ?
O13 C14 C15 112.4(4) . . ?
O13 C14 H14A 109.1 . . ?
O13 C14 H14B 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C55 C54 C53 120.3(4) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C5 C6 C7 120.2(6) . . ?
C58 C6 C5 119.9(5) . . ?
C58 C6 C7 119.8(5) . . ?
Cl59 C60 Cl59 110.2(2) 2_665 . ?
Cl59 C60 Cl59 110.2(2) 3_565 2_665 ?
Cl59 C60 Cl59 110.2(2) 3_565 . ?
Cl59 C60 H60 108.7 3_565 . ?
Cl59 C60 H60 108.7 2_665 . ?
Cl59 C60 H60 108.7 . . ?
C39 C38 C34 121.2(5) . . ?
C39 C38 C37 118.6(5) . . ?
C37 C38 C34 120.1(5) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.7(5) . . ?
C9 C10 H10 120.2 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(5) . . ?
C6 C5 H5 120.0 . . ?
C6 C58 H58 120.1 . . ?
C57 C58 C6 119.9(5) . . ?
C57 C58 H58 120.1 . . ?
C12 C52 H52 120.8 . . ?
C12 C52 C51 118.4(6) . . ?
C51 C52 H52 120.8 . . ?
C10 C9 O8 114.1(6) . . ?
C51 C9 O8 124.6(6) . . ?
C51 C9 C10 121.2(5) . . ?
C4 C56 H56 120.4 . . ?
C4 C56 C57 119.3(5) . . ?
C57 C56 H56 120.4 . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.3(5) . . ?
C37 C36 H36 119.3 . . ?
S33 C34 H34A 109.0 . . ?
S33 C34 H34B 109.0 . . ?
C38 C34 S33 112.7(4) . . ?
C38 C34 H34A 109.0 . . ?
C38 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C58 C57 C56 121.1(5) . . ?
C58 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C38 C37 H37 119.4 . . ?
C36 C37 C38 121.2(5) . . ?
C36 C37 H37 119.4 . . ?
C52 C51 H51 119.8 . . ?
C9 C51 C52 120.5(6) . . ?
C9 C51 H51 119.8 . . ?
Cl65 C66 Cl65 108.9(4) 3_565 . ?
Cl65 C66 Cl65 108.9(4) 3_565 2_665 ?
Cl65 C66 Cl65 108.9(4) 2_665 . ?
Cl65 C66 H66 110.1 2_665 . ?
Cl65 C66 H66 110.1 . . ?
Cl65 C66 H66 110.1 3_565 . ?
O8 C7 C6 113.8(5) . . ?
O8 C7 H7A 108.8 . . ?
O8 C7 H7B 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
Cl61 C62 Cl64 112.0(5) . . ?
Cl61 C62 H62 108.0 . . ?
Cl64 C62 H62 108.0 . . ?
Cl63 C62 Cl61 111.8(5) . . ?
Cl63 C62 Cl64 108.8(4) . . ?
Cl63 C62 H62 108.0 . . ?

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
S42 C41 C35 C40 101.8(5) . . . . ?
S42 C41 C35 C36 -79.0(6) . . . . ?
O19 C20 C23 C24 174.3(4) . . . . ?
O13 C12 C11 C10 -177.0(4) . . . . ?
O13 C12 C52 C51 176.6(5) . . . . ?
O2 C1 C22 C21 -178.4(4) . . . . ?
O2 C1 C24 C23 174.3(4) . . . . ?
O2 C1 C24 C50 -9.3(6) . . . . ?
O2 C3 C4 C5 11.3(6) . . . . ?
O2 C3 C4 C56 -170.5(4) . . . . ?
O8 C9 C51 C52 -176.9(6) . . . . ?
N31 N29 C27 O26 -176.9(4) . . . . ?
N31 N29 C27 N30 1.7(7) . . . . ?
N47 N48 C43 S42 -179.3(3) . . . . ?
N47 N48 C43 N44 -1.8(7) . . . . ?
N45 N44 C43 S42 179.2(4) . . . . ?
N45 N44 C43 N48 1.4(7) . . . . ?
N48 N47 C46 O49 -177.8(4) . . . . ?
N48 N47 C46 N45 3.8(7) . . . . ?
N44 N45 C46 O49 177.3(4) . . . . ?
N44 N45 C46 N47 -4.1(7) . . . . ?
C17 C16 C15 C55 1.1(6) . . . . ?
C17 C16 C15 C14 -176.4(4) . . . . ?
C17 C53 C54 C55 -0.3(7) . . . . ?
N29 N31 C25 S33 177.8(4) . . . . ?
N29 N31 C25 N32 -1.7(7) . . . . ?
C21 C20 C23 C24 -1.6(6) . . . . ?
C20 O19 C18 C17 70.4(5) . . . . ?
C20 C21 C22 C1 3.4(6) . . . . ?
C20 C21 C28 O26 -69.4(5) . . . . ?
C20 C23 C24 C1 4.9(6) . . . . ?
C20 C23 C24 C50 -171.7(4) . . . . ?
N30 N32 C25 S33 -178.3(4) . . . . ?
N30 N32 C25 N31 1.2(7) . . . . ?
C43 S42 C41 C35 -84.1(4) . . . . ?
N32 N30 C27 O26 176.5(4) . . . . ?
N32 N30 C27 N29 -2.1(7) . . . . ?
C1 O2 C3 C4 95.9(4) . . . . ?
C1 C24 C50 O49 -108.2(4) . . . . ?
C55 C15 C14 O13 155.7(4) . . . . ?
C16 C17 C18 O19 25.8(5) . . . . ?
C16 C17 C53 C54 0.0(6) . . . . ?
C16 C15 C14 O13 -26.7(6) . . . . ?
C23 C24 C50 O49 68.2(5) . . . . ?
C22 C21 C20 O19 -178.7(4) . . . . ?
C22 C21 C20 C23 -2.5(6) . . . . ?
C22 C21 C28 O26 111.6(5) . . . . ?
C22 C1 C24 C23 -4.0(6) . . . . ?
C22 C1 C24 C50 172.4(4) . . . . ?
C15 C55 C54 C53 1.0(7) . . . . ?
C3 O2 C1 C22 -32.4(6) . . . . ?
C3 O2 C1 C24 149.3(4) . . . . ?
C3 C4 C5 C6 -179.8(4) . . . . ?
C3 C4 C56 C57 -179.0(5) . . . . ?
C24 C1 C22 C21 -0.1(6) . . . . ?
C4 C56 C57 C58 -1.0(9) . . . . ?
C18 O19 C20 C21 -159.1(4) . . . . ?
C18 O19 C20 C23 24.9(6) . . . . ?
C18 C17 C16 C15 175.4(4) . . . . ?
C18 C17 C53 C54 -175.8(4) . . . . ?
C12 O13 C14 C15 -78.9(5) . . . . ?
C12 C11 C10 C9 0.9(7) . . . . ?
C12 C52 C51 C9 0.0(10) . . . . ?
C25 S33 C34 C38 82.4(4) . . . . ?
C25 N31 N29 C27 0.2(7) . . . . ?
C27 O26 C28 C21 -80.3(5) . . . . ?
C27 N30 N32 C25 0.6(6) . . . . ?
C53 C17 C16 C15 -0.4(6) . . . . ?
C53 C17 C18 O19 -158.5(4) . . . . ?
C46 O49 C50 C24 83.1(5) . . . . ?
C46 N47 N48 C43 -0.7(6) . . . . ?
C46 N45 N44 C43 1.4(7) . . . . ?
C50 O49 C46 N47 5.3(6) . . . . ?
C50 O49 C46 N45 -176.1(4) . . . . ?
C28 O26 C27 N29 -11.6(6) . . . . ?
C28 O26 C27 N30 169.7(4) . . . . ?
C28 C21 C20 O19 2.2(6) . . . . ?
C28 C21 C20 C23 178.5(4) . . . . ?
C28 C21 C22 C1 -177.6(4) . . . . ?
C40 C35 C36 C37 -4.4(9) . . . . ?
C40 C39 C38 C34 171.9(5) . . . . ?
C40 C39 C38 C37 -3.2(8) . . . . ?
C41 S42 C43 N48 -8.5(5) . . . . ?
C41 S42 C43 N44 173.7(3) . . . . ?
C41 C35 C36 C37 176.3(6) . . . . ?
C35 C40 C39 C38 -1.3(7) . . . . ?
C35 C36 C37 C38 0.0(11) . . . . ?
C39 C40 C35 C41 -175.7(4) . . . . ?
C39 C40 C35 C36 5.1(7) . . . . ?
C39 C38 C34 S33 -100.6(6) . . . . ?
C39 C38 C37 C36 3.9(10) . . . . ?
C11 C12 C52 C51 -3.0(9) . . . . ?
C11 C10 C9 O8 176.5(5) . . . . ?
C11 C10 C9 C51 -4.0(8) . . . . ?
C14 O13 C12 C11 10.0(6) . . . . ?
C14 O13 C12 C52 -169.7(5) . . . . ?
C54 C55 C15 C16 -1.4(6) . . . . ?
C54 C55 C15 C14 176.2(4) . . . . ?
C6 C58 C57 C56 1.5(9) . . . . ?
C10 C9 C51 C52 3.5(10) . . . . ?
C5 C4 C56 C57 -0.7(7) . . . . ?
C5 C6 C58 C57 -0.3(8) . . . . ?
C5 C6 C7 O8 -15.5(9) . . . . ?
C58 C6 C5 C4 -1.4(8) . . . . ?
C58 C6 C7 O8 167.7(6) . . . . ?
C52 C12 C11 C10 2.6(8) . . . . ?
C9 O8 C7 C6 -74.6(7) . . . . ?
C56 C4 C5 C6 1.9(7) . . . . ?
C34 S33 C25 N31 9.6(5) . . . . ?
C34 S33 C25 N32 -170.8(4) . . . . ?
C34 C38 C37 C36 -171.2(6) . . . . ?
C37 C38 C34 S33 74.3(6) . . . . ?
C7 O8 C9 C10 178.6(5) . . . . ?
C7 O8 C9 C51 -1.0(8) . . . . ?
C7 C6 C5 C4 -178.2(5) . . . . ?
C7 C6 C58 C57 176.5(6) . . . . ?

_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 2.456
_oxdiff_exptl_absorpt_empirical_full_min 0.537
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10b-ttf-thf-hex_auto
_database_code_depnum_ccdc_archive 'CCDC 2261298'
loop_
_audit_author_name
_audit_author_address
'Mei-Xiang Wang'
;Tsinghua University
China
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_audit_creation_date             2023-03-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 F4 N8 O6 S2, 0.5(C4 H8 O2), C6 H4 S4'
_chemical_formula_sum            'C50 H38 F4 N8 O7 S6'
_chemical_formula_weight         1131.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S F'
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4191(2)
_cell_length_b                   18.3885(3)
_cell_length_c                   26.4258(6)
_cell_angle_alpha                73.686(2)
_cell_angle_beta                 88.364(2)
_cell_angle_gamma                89.8450(10)
_cell_volume                     4857.05(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29314
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.3320
_cell_measurement_theta_min      2.4470
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.560
_exptl_absorpt_coefficient_mu    3.281
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            55744
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.993
_diffrn_reflns_theta_min         2.504
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -37.00   0.50    0.92    --  -47.89 -43.00-161.00  162
  2  ω    -43.00  24.00   0.50    0.92    --  -47.89  43.00 -10.00  134
  3  ω     78.00 103.00   0.50    0.92    --   47.89  43.00 -10.00   50
  4  ω    -11.00  15.00   0.50    0.92    --   47.89 -43.00-161.00   52
  5  ω   -166.00-140.00   0.50    3.68    -- -104.00 -43.00-161.00   52
  6  ω     97.00 163.00   0.50    3.68    --  106.93  43.00 -10.00  132
  7  ω    -14.00  23.00   0.50    0.92    --  -47.89  19.00 150.00   74
  8  ω   -120.00 -95.00   0.50    0.92    --  -47.89-125.00 -30.00   50
  9  ω   -119.00 -82.00   0.50    0.92    --  -47.89-125.00 -90.00   74
 10  ω    -10.00  25.00   0.50    0.92    --  -47.89  19.00 120.00   70
 11  ω   -118.00 -93.00   0.50    3.68    -- -104.00 -19.00 -90.00   50
 12  ω   -163.00-133.00   0.50    3.68    -- -104.00 -99.00 120.00   60
 13  ω    -60.00 -32.00   0.50    3.68    -- -104.00  57.00  30.00   56
 14  ω    -59.00 -32.00   0.50    3.68    -- -104.00  57.00 120.00   54
 15  ω    -63.00 -37.00   0.50    3.68    -- -104.00  57.00  60.00   52
 16  ω   -107.00 -76.00   0.50    3.68    -- -104.00 125.00  90.00   62
 17  ω    -63.00 -37.00   0.50    3.68    -- -104.00  57.00-150.00   52
 18  ω    -67.00 -41.00   0.50    3.68    -- -104.00 125.00  90.00   52
 19  ω    -63.00 -32.00   0.50    3.68    -- -104.00  57.00   0.00   62
 20  ω   -127.00 -96.00   0.50    3.68    -- -104.00 -99.00 120.00   62
 21  ω   -162.00-137.00   0.50    3.68    -- -104.00 -19.00 -90.00   50
 22  ω    -64.00 -38.00   0.50    3.68    -- -104.00  57.00  90.00   52
 23  ω    -62.00 -34.00   0.50    3.68    -- -104.00  57.00 150.00   56
 24  ω     54.00 100.00   0.50    3.68    --  106.93 -77.00 -90.00   92
 25  ω     35.00 107.00   0.50    3.68    --  106.93 -77.00 150.00  144
 26  ω     70.00  95.00   0.50    3.68    --  106.93 -99.00 -30.00   50
 27  ω     43.00  68.00   0.50    3.68    --  106.93 -57.00 150.00   50
 28  ω     35.00  65.00   0.50    3.68    --  106.93 -57.00-180.00   60
 29  ω     93.00 178.00   0.50    3.68    --  106.93  57.00 -90.00  170
 30  ω     35.00  60.00   0.50    3.68    --  106.93 -57.00  60.00   50
 31  ω     35.00  63.00   0.50    3.68    --  106.93 -57.00-150.00   56
 32  ω     94.00 120.00   0.50    5.20    --  106.93  91.00 103.00   52
 33  ω    -62.00 -15.00   0.50    2.55    --  -48.26  57.00-150.00   94
 34  ω    -11.00  18.00   0.50    2.55    --  -48.26  19.00 -90.00   58
 35  ω    -18.00  81.00   0.50    2.55    --   48.26 -99.00  30.00  198
 36  ω     10.00  45.00   0.50    2.55    --   48.26 -38.00  30.00   70
 37  ω    -57.00 -32.00   0.50    5.20    -- -104.00 125.00 120.00   50
 38  ω   -172.00-147.00   0.50    5.20    -- -104.00 -38.00  90.00   50
 39  ω   -105.00 -72.00   0.50    5.20    -- -104.00 125.00 120.00   66
 40  ω   -111.00 -32.00   0.50    5.20    -- -104.00 125.00   0.00  158
 41  ω   -129.00-103.00   0.50    5.20    -- -104.00 -38.00  90.00   52
 42  ω     76.00 106.00   0.50    5.20    --  106.93-125.00-120.00   60
 43  ω    105.00 168.00   0.50    5.20    --  106.93  38.00 -60.00  126
 44  ω     36.00  61.00   0.50    5.20    --  106.93 -57.00   0.00   50
 45  ω     66.00 110.00   0.50    5.20    --  106.93-125.00 120.00   88
 46  ω     58.00 108.00   0.50    5.20    --  106.93-107.00  13.30  100
 47  ω    101.00 124.00   0.50    5.20    --  106.93  57.00   0.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0094758000
_diffrn_orient_matrix_UB_12      0.0492945000
_diffrn_orient_matrix_UB_13      0.0384249000
_diffrn_orient_matrix_UB_21      0.0759854000
_diffrn_orient_matrix_UB_22      -0.0598094000
_diffrn_orient_matrix_UB_23      0.0407197000
_diffrn_orient_matrix_UB_31      0.1265594000
_diffrn_orient_matrix_UB_32      0.0401654000
_diffrn_orient_matrix_UB_33      -0.0236280000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16432
_reflns_number_total             19059
_reflns_odcompleteness_completeness 97.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_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)'
_refine_diff_density_max         2.733
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1351
_refine_ls_number_reflns         19059
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.1140
_refine_ls_restrained_S_all      1.072
_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)+(0.1893P)²+21.9058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3014
_refine_ls_wR_factor_ref         0.3080
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O145-C147
 1.48 with sigma of 0.02
 C150-O148
 1.48 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C119(H11A,H11B), C34(H34A,H34B), C6(H6A,H6B), C56(H56A,H56B),
 C99(H99A,H99B), C106(H10A,H10B), C78(H78A,H78B), C13(H13A,H13B), C128(H12A,
 H12B), C40(H40A,H40B), C27(H27A,H27B), C92(H92A,H92B), C112(H11C,H11D),
 C85(H85A,H85B), C20(H20A,H20B), C146(H14A,H14B), C149(H14E,H14F), C147(H14C,
 H14D), C150(H15A,H15B)
3.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C3(H3), C102(H102), C42(H42), C118(H118), C75(H75), C25(H25),
 C45(H45), C46(H46), C80(H80), C22(H22), C83(H83), C114(H114), C97(H97),
 C117(H117), C8(H8), C43(H43), C24(H24), C115(H115), C11(H11), C23(H23), C9(H9),
  C82(H82), C10(H10), C94(H94), C95(H95), C81(H81), C96(H96), C5(H5), C14(H14),
 C32(H32), C35(H35), C37(H37), C38(H38), C50(H50), C48(H48)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
S48 S 0.63545(13) 0.38332(8) 0.58985(5) 0.0297(3) Uani 1 1 d . . . . .
S120 S 0.85307(13) -0.11665(8) 0.59196(5) 0.0296(3) Uani 1 1 d . . . . .
S39 S 0.28053(15) 0.78764(8) 0.55006(5) 0.0344(3) Uani 1 1 d . . . . .
S111 S 1.21174(15) 0.28769(8) 0.54757(6) 0.0349(3) Uani 1 1 d . . . . .
F62 F 0.3862(3) 0.61613(19) 0.90553(13) 0.0355(7) Uani 1 1 d . . . . .
F61 F 0.6198(3) 0.67286(18) 0.90941(14) 0.0371(8) Uani 1 1 d . . . . .
F59 F 0.5528(3) 0.36761(18) 0.97282(13) 0.0354(7) Uani 1 1 d . . . . .
F131 F 0.8838(3) -0.13101(19) 0.97678(13) 0.0371(8) Uani 1 1 d . . . . .
F60 F 0.7810(3) 0.42547(19) 0.97691(13) 0.0356(7) Uani 1 1 d . . . . .
F132 F 0.6544(3) -0.0698(2) 0.97374(13) 0.0359(7) Uani 1 1 d . . . . .
F133 F 1.0657(4) 0.1151(2) 0.90933(14) 0.0392(8) Uani 1 1 d . . . . .
F134 F 0.8306(4) 0.17553(19) 0.90825(14) 0.0400(8) Uani 1 1 d . . . . .
O5 O 0.3347(4) 0.4476(2) 0.82129(15) 0.0295(8) Uani 1 1 d . . . . .
O32 O 0.4158(4) 0.7337(2) 0.76147(15) 0.0290(8) Uani 1 1 d . . . . .
O100 O 1.1240(4) -0.0523(2) 0.82368(16) 0.0312(8) Uani 1 1 d . . . . .
O104 O 1.0511(4) 0.2341(2) 0.75958(15) 0.0315(8) Uani 1 1 d . . . . .
O28 O 0.7622(4) 0.6283(2) 0.80759(16) 0.0320(8) Uani 1 1 d . . . . .
O127 O 0.7837(4) -0.1470(2) 0.80826(15) 0.0316(8) Uani 1 1 d . . . . .
O55 O 0.6777(4) 0.3518(2) 0.80610(15) 0.0311(8) Uani 1 1 d . . . . .
O77 O 0.6988(4) 0.1313(2) 0.80629(16) 0.0338(9) Uani 1 1 d . . . . .
O14 O 0.3349(4) 0.4697(2) 0.93330(16) 0.0344(9) Uani 1 1 d . . . . .
O19 O 0.8251(4) 0.5831(3) 0.94469(17) 0.0388(10) Uani 1 1 d . . . . .
O86 O 0.6178(4) 0.0888(2) 0.93916(16) 0.0354(9) Uani 1 1 d . . . . .
O91 O 1.1096(4) -0.0314(2) 0.93988(17) 0.0360(9) Uani 1 1 d . . . . .
N37 N 0.4490(4) 0.7401(3) 0.62776(18) 0.0277(9) Uani 1 1 d . . . . .
N122 N 0.9357(4) -0.1004(3) 0.68343(18) 0.0283(9) Uani 1 1 d . . . . .
N51 N 0.5515(4) 0.3911(3) 0.73337(18) 0.0294(9) Uani 1 1 d . . . . .
N38 N 0.2541(5) 0.7982(3) 0.64618(18) 0.0293(9) Uani 1 1 d . . . . .
N35 N 0.4787(4) 0.7261(2) 0.67833(18) 0.0282(9) Uani 1 1 d . . . . .
N36 N 0.2842(5) 0.7857(3) 0.69552(19) 0.0298(10) Uani 1 1 d . . . . .
N50 N 0.5415(4) 0.3995(3) 0.68167(18) 0.0277(9) Uani 1 1 d . . . . .
N108 N 0.9984(4) 0.2263(3) 0.67666(18) 0.0281(9) Uani 1 1 d . . . . .
N54 N 0.7564(4) 0.3548(3) 0.6780(2) 0.0308(10) Uani 1 1 d . . . . .
N126 N 0.7222(5) -0.1463(3) 0.6810(2) 0.0314(10) Uani 1 1 d . . . . .
N123 N 0.9199(5) -0.1086(3) 0.73536(18) 0.0307(10) Uani 1 1 d . . . . .
N53 N 0.7658(5) 0.3473(3) 0.72874(19) 0.0315(10) Uani 1 1 d . . . . .
N107 N 1.1904(5) 0.2861(3) 0.69296(19) 0.0311(10) Uani 1 1 d . . . . .
N125 N 0.7049(5) -0.1526(3) 0.73146(19) 0.0321(10) Uani 1 1 d . . . . .
N109 N 1.2268(5) 0.2985(3) 0.64350(18) 0.0304(10) Uani 1 1 d . . . . .
N110 N 1.0345(4) 0.2404(3) 0.62590(18) 0.0296(10) Uani 1 1 d . . . . .
C1 C 0.6613(5) 0.5816(3) 0.8053(2) 0.0264(10) Uani 1 1 d . . . . .
C33 C 0.3948(5) 0.7475(3) 0.7105(2) 0.0253(10) Uani 1 1 d . . . . .
C101 C 0.9214(5) 0.1182(3) 0.7937(2) 0.0269(10) Uani 1 1 d . . . . .
C30 C 0.5598(5) 0.4597(3) 0.82075(19) 0.0267(10) Uani 1 1 d . . . . .
C74 C 0.8992(6) -0.0395(3) 0.8220(2) 0.0288(11) Uani 1 1 d . . . . .
C121 C 0.8395(5) -0.1214(3) 0.6591(2) 0.0271(10) Uani 1 1 d . . . . .
C15 C 0.4602(5) 0.4889(3) 0.9371(2) 0.0287(11) Uani 1 1 d . . . . .
C89 C 0.9648(6) 0.0695(3) 0.9253(2) 0.0306(11) Uani 1 1 d . . . . .
C4 C 0.4391(5) 0.4945(3) 0.8125(2) 0.0267(10) Uani 1 1 d . . . . .
C105 C 1.0779(5) 0.2481(3) 0.7085(2) 0.0263(10) Uani 1 1 d . . . . .
C73 C 1.0212(6) -0.0050(3) 0.8142(2) 0.0299(11) Uani 1 1 d . . . . .
C130 C 0.8767(6) -0.0533(3) 0.9580(2) 0.0296(11) Uani 1 1 d . . . . .
C52 C 0.6615(5) 0.3648(3) 0.7545(2) 0.0288(11) Uani 1 1 d . . . . .
C103 C 1.1498(5) 0.2723(3) 0.6121(2) 0.0280(11) Uani 1 1 d . . . . .
C2 C 0.5422(5) 0.6167(3) 0.7939(2) 0.0263(10) Uani 1 1 d . . . . .
C87 C 0.7357(5) 0.0556(3) 0.9401(2) 0.0298(11) Uani 1 1 d . . . . .
C29 C 0.6695(5) 0.5031(3) 0.8169(2) 0.0289(11) Uani 1 1 d . . . . .
H29 H 0.751009 0.479217 0.822230 0.035 Uiso 1 1 calc R U . . .
C88 C 0.8434(6) 0.0988(3) 0.9248(2) 0.0319(12) Uani 1 1 d . . . . .
C124 C 0.8061(6) -0.1357(3) 0.7571(2) 0.0298(11) Uani 1 1 d . . . . .
C3 C 0.4322(5) 0.5732(3) 0.7972(2) 0.0274(11) Uani 1 1 d . . . . .
H3 H 0.351608 0.597289 0.788887 0.033 Uiso 1 1 calc R U . . .
C41 C 0.4643(5) 0.5069(3) 0.5627(2) 0.0284(11) Uani 1 1 d . . . . .
C76 C 0.8008(6) 0.0840(3) 0.8048(2) 0.0308(11) Uani 1 1 d . . . . .
C102 C 1.0312(6) 0.0738(3) 0.7980(2) 0.0288(11) Uani 1 1 d . . . . .
H102 H 1.113231 0.097287 0.790016 0.035 Uiso 1 1 calc R U . . .
C17 C 0.6047(6) 0.5971(3) 0.9244(2) 0.0321(12) Uani 1 1 d . . . . .
C49 C 0.6420(5) 0.3794(3) 0.6567(2) 0.0283(11) Uani 1 1 d . . . . .
C47 C 0.4769(5) 0.4208(3) 0.5745(2) 0.0292(11) Uani 1 1 d . . . . .
H47A H 0.447725 0.405781 0.543470 0.035 Uiso 1 1 calc R U . . .
H47B H 0.417946 0.396677 0.604519 0.035 Uiso 1 1 calc R U . . .
C42 C 0.5621(6) 0.5544(3) 0.5684(2) 0.0289(11) Uani 1 1 d . . . . .
H42 H 0.642409 0.533528 0.581130 0.035 Uiso 1 1 calc R U . . .
C118 C 0.9279(6) 0.0546(3) 0.5686(2) 0.0311(11) Uani 1 1 d . . . . .
H118 H 0.846258 0.033906 0.581963 0.037 Uiso 1 1 calc R U . . .
C75 C 0.7893(6) 0.0048(3) 0.8179(2) 0.0299(11) Uani 1 1 d . . . . .
H75 H 0.706811 -0.018515 0.823870 0.036 Uiso 1 1 calc R U . . .
C44 C 0.4272(6) 0.6640(3) 0.5372(2) 0.0316(12) Uani 1 1 d . . . . .
C18 C 0.7087(6) 0.5512(3) 0.9416(2) 0.0294(11) Uani 1 1 d . . . . .
C119 C 1.0128(5) -0.0796(3) 0.5756(2) 0.0313(12) Uani 1 1 d . . . . .
H11A H 1.068194 -0.103365 0.605506 0.038 Uiso 1 1 calc R U . . .
H11B H 1.045359 -0.095494 0.544771 0.038 Uiso 1 1 calc R U . . .
C57 C 0.5639(6) 0.4441(3) 0.9548(2) 0.0305(11) Uani 1 1 d . . . . .
C113 C 1.0282(5) 0.0068(3) 0.5627(2) 0.0282(11) Uani 1 1 d . . . . .
C7 C 0.1331(5) 0.4182(3) 0.8682(2) 0.0294(11) Uani 1 1 d . . . . .
C16 C 0.4836(6) 0.5677(3) 0.9225(2) 0.0304(11) Uani 1 1 d . . . . .
C58 C 0.6854(5) 0.4737(3) 0.9575(2) 0.0302(11) Uani 1 1 d . . . . .
C21 C 1.0014(5) 0.6228(3) 0.8818(2) 0.0316(11) Uani 1 1 d . . . . .
C34 C 0.5407(5) 0.7018(3) 0.7802(2) 0.0307(11) Uani 1 1 d . . . . .
H34A H 0.562471 0.717737 0.811715 0.037 Uiso 1 1 calc R U . . .
H34B H 0.607326 0.722560 0.752440 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2130(5) 0.4789(3) 0.8303(2) 0.0296(11) Uani 1 1 d . . . . .
H6A H 0.168380 0.497796 0.796584 0.035 Uiso 1 1 calc R U . . .
H6B H 0.225766 0.521975 0.845257 0.035 Uiso 1 1 calc R U . . .
C56 C 0.5714(6) 0.3744(3) 0.8351(2) 0.0304(11) Uani 1 1 d . . . . .
H56A H 0.584861 0.354360 0.873411 0.037 Uiso 1 1 calc R U . . .
H56B H 0.490504 0.352372 0.826999 0.037 Uiso 1 1 calc R U . . .
C25 C 1.0504(5) 0.7067(3) 0.7952(2) 0.0315(11) Uani 1 1 d . . . . .
H25 H 1.037328 0.721522 0.758301 0.038 Uiso 1 1 calc R U . . .
C45 C 0.3278(6) 0.6164(4) 0.5322(2) 0.0343(12) Uani 1 1 d . . . . .
H45 H 0.247295 0.637319 0.519749 0.041 Uiso 1 1 calc R U . . .
C90 C 0.9847(6) -0.0093(3) 0.9412(2) 0.0292(11) Uani 1 1 d . . . . .
C84 C 0.4488(6) 0.1263(3) 0.8767(2) 0.0316(11) Uani 1 1 d . . . . .
C99 C 1.2437(6) -0.0209(3) 0.8336(2) 0.0328(12) Uani 1 1 d . . . . .
H99A H 1.227376 0.021468 0.849162 0.039 Uiso 1 1 calc R U . . .
H99B H 1.293612 -0.001026 0.800103 0.039 Uiso 1 1 calc R U . . .
C31 C 0.3364(5) 0.7727(3) 0.6144(2) 0.0266(10) Uani 1 1 d . . . . .
C116 C 1.0669(6) 0.1647(3) 0.5350(2) 0.0324(12) Uani 1 1 d . . . . .
C106 C 0.9255(6) 0.2038(3) 0.7790(2) 0.0310(11) Uani 1 1 d . . . . .
H10A H 0.861913 0.224371 0.751542 0.037 Uiso 1 1 calc R U . . .
H10B H 0.900819 0.220606 0.810366 0.037 Uiso 1 1 calc R U . . .
C26 C 0.9821(5) 0.6447(3) 0.8277(2) 0.0308(11) Uani 1 1 d . . . . .
C93 C 1.2701(5) -0.1173(3) 0.9230(2) 0.0309(11) Uani 1 1 d . . . . .
C79 C 0.4754(5) 0.1493(3) 0.8225(2) 0.0308(11) Uani 1 1 d . . . . .
C46 C 0.3453(6) 0.5383(3) 0.5453(2) 0.0319(12) Uani 1 1 d . . . . .
H46 H 0.276168 0.506237 0.542483 0.038 Uiso 1 1 calc R U . . .
C78 C 0.5716(6) 0.1099(3) 0.7959(2) 0.0336(12) Uani 1 1 d . . . . .
H78A H 0.560562 0.054296 0.809547 0.040 Uiso 1 1 calc R U . . .
H78B H 0.558403 0.124702 0.757360 0.040 Uiso 1 1 calc R U . . .
C12 C 0.1735(6) 0.3833(3) 0.9201(2) 0.0308(11) Uani 1 1 d . . . . .
C98 C 1.3180(6) -0.0818(3) 0.8709(2) 0.0310(11) Uani 1 1 d . . . . .
C13 C 0.3059(6) 0.3913(3) 0.9383(2) 0.0317(12) Uani 1 1 d . . . . .
H13A H 0.312636 0.361306 0.975630 0.038 Uiso 1 1 calc R U . . .
H13B H 0.369075 0.371290 0.917001 0.038 Uiso 1 1 calc R U . . .
C80 C 0.4078(6) 0.2108(3) 0.7909(2) 0.0310(11) Uani 1 1 d . . . . .
H80 H 0.423578 0.226059 0.753803 0.037 Uiso 1 1 calc R U . . .
C22 C 1.0898(6) 0.6639(3) 0.9019(2) 0.0338(12) Uani 1 1 d . . . . .
H22 H 1.104645 0.649294 0.938700 0.041 Uiso 1 1 calc R U . . .
C83 C 0.3584(6) 0.1652(3) 0.8982(2) 0.0337(12) Uani 1 1 d . . . . .
H83 H 0.340415 0.149588 0.935181 0.040 Uiso 1 1 calc R U . . .
C114 C 1.1475(6) 0.0386(3) 0.5440(2) 0.0337(12) Uani 1 1 d . . . . .
H114 H 1.216734 0.006473 0.540567 0.040 Uiso 1 1 calc R U . . .
C129 C 0.7550(6) -0.0229(3) 0.9569(2) 0.0305(11) Uani 1 1 d . . . . .
C97 C 1.4381(6) -0.1025(3) 0.8552(2) 0.0335(12) Uani 1 1 d . . . . .
H97 H 1.469867 -0.079271 0.820397 0.040 Uiso 1 1 calc R U . . .
C128 C 0.8860(6) -0.1241(3) 0.8373(2) 0.0321(12) Uani 1 1 d . . . . .
H12A H 0.968118 -0.146694 0.829732 0.038 Uiso 1 1 calc R U . . .
H12B H 0.866457 -0.143135 0.875629 0.038 Uiso 1 1 calc R U . . .
C117 C 0.9482(6) 0.1332(3) 0.5546(2) 0.0309(11) Uani 1 1 d . . . . .
H117 H 0.879626 0.165480 0.558650 0.037 Uiso 1 1 calc R U . . .
C8 C 0.0156(6) 0.3975(3) 0.8524(2) 0.0313(11) Uani 1 1 d . . . . .
H8 H -0.010854 0.419955 0.817327 0.038 Uiso 1 1 calc R U . . .
C43 C 0.5442(6) 0.6326(3) 0.5556(2) 0.0321(12) Uani 1 1 d . . . . .
H43 H 0.612397 0.664621 0.559501 0.039 Uiso 1 1 calc R U . . .
C24 C 1.1363(6) 0.7464(3) 0.8161(2) 0.0345(12) Uani 1 1 d . . . . .
H24 H 1.181945 0.788334 0.793660 0.041 Uiso 1 1 calc R U . . .
C40 C 0.4127(7) 0.7497(3) 0.5195(2) 0.0372(13) Uani 1 1 d . . . . .
H40A H 0.402033 0.765737 0.480824 0.045 Uiso 1 1 calc R U . . .
H40B H 0.493458 0.772821 0.526660 0.045 Uiso 1 1 calc R U . . .
C115 C 1.1671(6) 0.1165(4) 0.5304(2) 0.0343(12) Uani 1 1 d . . . . .
H115 H 1.249425 0.137045 0.517818 0.041 Uiso 1 1 calc R U . . .
C11 C 0.0912(6) 0.3327(4) 0.9541(2) 0.0370(13) Uani 1 1 d . . . . .
H11 H 0.115943 0.310309 0.989406 0.044 Uiso 1 1 calc R U . . .
C23 C 1.1559(6) 0.7251(4) 0.8697(3) 0.0369(13) Uani 1 1 d . . . . .
H23 H 1.214729 0.752510 0.884249 0.044 Uiso 1 1 calc R U . . .
C27 C 0.8911(6) 0.6044(4) 0.8021(3) 0.0428(15) Uani 1 1 d . . . . .
H27A H 0.914928 0.614909 0.764155 0.051 Uiso 1 1 calc R U . . .
H27B H 0.897273 0.549053 0.818434 0.051 Uiso 1 1 calc R U . . .
C9 C -0.0629(6) 0.3448(3) 0.8868(3) 0.0361(13) Uani 1 1 d . . . . .
H9 H -0.141507 0.330018 0.875170 0.043 Uiso 1 1 calc R U . . .
C82 C 0.2934(5) 0.2271(3) 0.8665(2) 0.0328(12) Uani 1 1 d . . . . .
H82 H 0.232174 0.253618 0.881793 0.039 Uiso 1 1 calc R U . . .
C92 C 1.1341(6) -0.1088(3) 0.9409(2) 0.0337(12) Uani 1 1 d . . . . .
H92A H 1.074220 -0.124470 0.917366 0.040 Uiso 1 1 calc R U . . .
H92B H 1.119091 -0.142189 0.977116 0.040 Uiso 1 1 calc R U . . .
C10 C -0.0268(6) 0.3136(3) 0.9383(3) 0.0375(13) Uani 1 1 d . . . . .
H10 H -0.082536 0.279310 0.962660 0.045 Uiso 1 1 calc R U . . .
C94 C 1.3490(6) -0.1706(3) 0.9565(2) 0.0344(12) Uani 1 1 d . . . . .
H94 H 1.319141 -0.194885 0.991472 0.041 Uiso 1 1 calc R U . . .
C95 C 1.4691(6) -0.1886(4) 0.9400(3) 0.0387(13) Uani 1 1 d . . . . .
H95 H 1.521660 -0.223569 0.963917 0.046 Uiso 1 1 calc R U . . .
C81 C 0.3186(6) 0.2493(3) 0.8131(2) 0.0346(12) Uani 1 1 d . . . . .
H81 H 0.274544 0.291267 0.791321 0.042 Uiso 1 1 calc R U . . .
C112 C 1.0828(7) 0.2500(3) 0.5172(2) 0.0381(13) Uani 1 1 d . . . . .
H11C H 1.001100 0.273158 0.524614 0.046 Uiso 1 1 calc R U . . .
H11D H 1.098279 0.265975 0.478478 0.046 Uiso 1 1 calc R U . . .
C85 C 0.5154(6) 0.0597(3) 0.9131(2) 0.0365(13) Uani 1 1 d . . . . .
H85A H 0.453250 0.029579 0.939745 0.044 Uiso 1 1 calc R U . . .
H85B H 0.552212 0.026605 0.892671 0.044 Uiso 1 1 calc R U . . .
C20 C 0.9352(6) 0.5564(4) 0.9199(3) 0.0453(16) Uani 1 1 d . . . . .
H20A H 0.906496 0.520175 0.901007 0.054 Uiso 1 1 calc R U . . .
H20B H 0.995678 0.529973 0.947187 0.054 Uiso 1 1 calc R U . . .
C96 C 1.5125(6) -0.1564(3) 0.8893(3) 0.0371(13) Uani 1 1 d . . . . .
H96 H 1.593060 -0.170696 0.877499 0.044 Uiso 1 1 calc R U . . .
C146 C 1.0248(7) 0.4638(4) 0.4695(3) 0.0473(16) Uani 1 1 d . . . . .
H14A H 1.117325 0.452890 0.474691 0.057 Uiso 1 1 calc R U . . .
H14B H 1.001233 0.446341 0.438754 0.057 Uiso 1 1 calc R U . . .
C149 C 0.4795(8) 0.9624(4) 0.4703(3) 0.0505(17) Uani 1 1 d . . . . .
H14E H 0.506159 0.942174 0.440629 0.061 Uiso 1 1 calc R U . . .
H14F H 0.386136 0.952366 0.476093 0.061 Uiso 1 1 calc R U . . .
O145 O 0.9567(9) 0.4129(6) 0.5157(4) 0.116(3) Uani 1 1 d D . . . .
O148 O 0.5410(10) 0.9136(7) 0.5173(4) 0.122(3) Uani 1 1 d D . . . .
C147 C 0.9860(9) 0.4534(6) 0.5475(7) 0.125(6) Uani 1 1 d D . . . .
H14C H 1.075922 0.441379 0.557782 0.151 Uiso 1 1 calc R U . . .
H14D H 0.931612 0.434800 0.579867 0.151 Uiso 1 1 calc R U . . .
C150 C 0.5065(10) 0.9530(6) 0.5502(8) 0.146(8) Uani 1 1 d D . . . .
H15A H 0.558006 0.935517 0.582227 0.175 Uiso 1 1 calc R U . . .
H15B H 0.415431 0.941136 0.561049 0.175 Uiso 1 1 calc R U . . .
S1 S 0.54644(13) 0.18619(7) 0.63957(5) 0.0304(3) Uani 1 1 d . . . . .
S5 S 0.66914(13) 0.03602(8) 0.67838(6) 0.0351(3) Uani 1 1 d . . . . .
C5 C 0.7064(5) 0.1842(3) 0.6531(2) 0.0285(11) Uani 1 1 d . . . . .
H5 H 0.754036 0.229844 0.647582 0.034 Uiso 1 1 calc R U . . .
C14 C 0.7630(5) 0.1167(3) 0.6715(2) 0.0336(12) Uani 1 1 d . . . . .
H14 H 0.850895 0.112977 0.680551 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5263(5) 0.0869(3) 0.6645(2) 0.0275(11) Uani 1 1 d . . . . .
S2 S 0.26505(14) 0.10381(8) 0.66139(6) 0.0365(3) Uani 1 1 d . . . . .
S3 S 0.38928(13) -0.04595(7) 0.69622(6) 0.0323(3) Uani 1 1 d . . . . .
C28 C 0.4091(6) 0.0536(3) 0.6734(2) 0.0295(11) Uani 1 1 d . . . . .
C32 C 0.2235(5) -0.0436(3) 0.6985(2) 0.0284(11) Uani 1 1 d . . . . .
H32 H 0.174033 -0.088839 0.710400 0.034 Uiso 1 1 calc R U . . .
C35 C 0.1671(6) 0.0242(3) 0.6830(2) 0.0348(12) Uani 1 1 d . . . . .
H35 H 0.076284 0.028669 0.683684 0.042 Uiso 1 1 calc R U . . .
S4 S 0.08630(13) 0.45392(7) 0.69383(6) 0.0313(3) Uani 1 1 d . . . . .
S6 S 0.21482(13) 0.60344(8) 0.66427(6) 0.0337(3) Uani 1 1 d . . . . .
C37 C 0.2489(5) 0.4560(3) 0.6963(2) 0.0263(10) Uani 1 1 d . . . . .
H37 H 0.296034 0.410155 0.706917 0.032 Uiso 1 1 calc R U . . .
C36 C 0.0696(5) 0.5527(3) 0.6740(2) 0.0265(10) Uani 1 1 d . . . . .
C38 C 0.3105(5) 0.5239(3) 0.6828(2) 0.0329(12) Uani 1 1 d . . . . .
H38 H 0.401338 0.527627 0.683597 0.039 Uiso 1 1 calc R U . . .
S8 S -0.06412(13) 0.68643(7) 0.64310(5) 0.0294(3) Uani 1 1 d . . . . .
S7 S -0.19128(13) 0.53626(8) 0.67754(6) 0.0338(3) Uani 1 1 d . . . . .
C39 C -0.0457(5) 0.5872(3) 0.6658(2) 0.0288(11) Uani 1 1 d . . . . .
C50 C -0.2296(5) 0.6830(3) 0.6556(2) 0.0309(12) Uani 1 1 d . . . . .
H50 H -0.278017 0.728257 0.650404 0.037 Uiso 1 1 calc R U . . .
C48 C -0.2856(6) 0.6165(3) 0.6725(2) 0.0324(12) Uani 1 1 d . . . . .
H48 H -0.374691 0.612015 0.681641 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S48 C49 1.751(6) . ?
S48 C47 1.801(6) . ?
S120 C121 1.754(6) . ?
S120 C119 1.795(6) . ?
S39 C31 1.760(5) . ?
S39 C40 1.812(6) . ?
S111 C103 1.753(6) . ?
S111 C112 1.819(6) . ?
F62 C16 1.349(6) . ?
F61 C17 1.346(7) . ?
F59 C57 1.356(6) . ?
F131 C130 1.377(6) . ?
F60 C58 1.346(6) . ?
F132 C129 1.343(7) . ?
F133 C89 1.329(7) . ?
F134 C88 1.362(6) . ?
O5 C4 1.364(7) . ?
O5 C6 1.433(7) . ?
O32 C33 1.323(6) . ?
O32 C34 1.467(6) . ?
O100 C73 1.361(7) . ?
O100 C99 1.437(7) . ?
O104 C105 1.324(7) . ?
O104 C106 1.446(7) . ?
O28 C1 1.372(6) . ?
O28 C27 1.427(7) . ?
O127 C124 1.322(7) . ?
O127 C128 1.460(7) . ?
O55 C52 1.333(7) . ?
O55 C56 1.454(7) . ?
O77 C76 1.379(7) . ?
O77 C78 1.440(7) . ?
O14 C15 1.367(7) . ?
O14 C13 1.442(7) . ?
O19 C18 1.363(7) . ?
O19 C20 1.456(8) . ?
O86 C87 1.367(7) . ?
O86 C85 1.467(7) . ?
O91 C90 1.365(7) . ?
O91 C92 1.440(7) . ?
N37 N35 1.333(6) . ?
N37 C31 1.328(7) . ?
N122 N123 1.343(6) . ?
N122 C121 1.321(7) . ?
N51 N50 1.338(6) . ?
N51 C52 1.319(7) . ?
N38 N36 1.306(7) . ?
N38 C31 1.355(7) . ?
N35 C33 1.337(7) . ?
N36 C33 1.357(7) . ?
N50 C49 1.328(7) . ?
N108 N110 1.336(7) . ?
N108 C105 1.335(7) . ?
N54 N53 1.316(7) . ?
N54 C49 1.354(7) . ?
N126 N125 1.314(7) . ?
N126 C121 1.360(7) . ?
N123 C124 1.337(8) . ?
N53 C52 1.351(7) . ?
N107 N109 1.307(7) . ?
N107 C105 1.359(7) . ?
N125 C124 1.353(7) . ?
N109 C103 1.352(7) . ?
N110 C103 1.334(7) . ?
C1 C2 1.398(7) . ?
C1 C29 1.393(8) . ?
C101 C76 1.393(8) . ?
C101 C102 1.393(8) . ?
C101 C106 1.511(7) . ?
C30 C4 1.404(8) . ?
C30 C29 1.381(8) . ?
C30 C56 1.512(7) . ?
C74 C73 1.406(8) . ?
C74 C75 1.392(8) . ?
C74 C128 1.499(8) . ?
C15 C57 1.368(8) . ?
C15 C16 1.412(8) . ?
C89 C88 1.372(8) . ?
C89 C90 1.407(8) . ?
C4 C3 1.392(7) . ?
C73 C102 1.395(8) . ?
C130 C90 1.376(8) . ?
C130 C129 1.382(8) . ?
C2 C3 1.387(7) . ?
C2 C34 1.504(7) . ?
C87 C88 1.362(9) . ?
C87 C129 1.402(8) . ?
C29 H29 0.9500 . ?
C3 H3 0.9500 . ?
C41 C47 1.531(8) . ?
C41 C42 1.383(8) . ?
C41 C46 1.400(8) . ?
C76 C75 1.404(8) . ?
C102 H102 0.9500 . ?
C17 C18 1.379(8) . ?
C17 C16 1.381(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C42 H42 0.9500 . ?
C42 C43 1.396(8) . ?
C118 H118 0.9500 . ?
C118 C113 1.396(8) . ?
C118 C117 1.404(8) . ?
C75 H75 0.9500 . ?
C44 C45 1.391(9) . ?
C44 C43 1.388(8) . ?
C44 C40 1.522(8) . ?
C18 C58 1.387(8) . ?
C119 H11A 0.9900 . ?
C119 H11B 0.9900 . ?
C119 C113 1.536(8) . ?
C57 C58 1.391(8) . ?
C113 C114 1.392(8) . ?
C7 C6 1.508(8) . ?
C7 C12 1.415(8) . ?
C7 C8 1.393(8) . ?
C21 C26 1.392(8) . ?
C21 C22 1.401(8) . ?
C21 C20 1.500(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C25 H25 0.9500 . ?
C25 C26 1.401(9) . ?
C25 C24 1.376(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(8) . ?
C84 C79 1.394(8) . ?
C84 C83 1.385(8) . ?
C84 C85 1.509(8) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C98 1.499(8) . ?
C116 C117 1.390(9) . ?
C116 C115 1.392(9) . ?
C116 C112 1.514(8) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C26 C27 1.495(8) . ?
C93 C98 1.424(8) . ?
C93 C92 1.503(8) . ?
C93 C94 1.402(8) . ?
C79 C78 1.507(8) . ?
C79 C80 1.404(8) . ?
C46 H46 0.9500 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C12 C13 1.495(8) . ?
C12 C11 1.379(9) . ?
C98 C97 1.393(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C80 H80 0.9500 . ?
C80 C81 1.381(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(9) . ?
C83 H83 0.9500 . ?
C83 C82 1.396(8) . ?
C114 H114 0.9500 . ?
C114 C115 1.390(8) . ?
C97 H97 0.9500 . ?
C97 C96 1.388(8) . ?
C128 H12A 0.9900 . ?
C128 H12B 0.9900 . ?
C117 H117 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.378(9) . ?
C43 H43 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.380(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C115 H115 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.387(9) . ?
C23 H23 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.382(9) . ?
C82 H82 0.9500 . ?
C82 C81 1.373(9) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C10 H10 0.9500 . ?
C94 H94 0.9500 . ?
C94 C95 1.384(9) . ?
C95 H95 0.9500 . ?
C95 C96 1.367(9) . ?
C81 H81 0.9500 . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C96 H96 0.9500 . ?
C146 H14A 0.9900 . ?
C146 H14B 0.9900 . ?
C146 O145 1.477(12) . ?
C146 C147 1.466(13) 2_766 ?
C149 H14E 0.9900 . ?
C149 H14F 0.9900 . ?
C149 O148 1.475(12) . ?
C149 C150 1.501(14) 2_676 ?
O145 C147 1.311(12) . ?
O148 C150 1.322(13) . ?
C147 H14C 0.9900 . ?
C147 H14D 0.9900 . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
S1 C5 1.713(6) . ?
S1 C19 1.770(6) . ?
S5 C14 1.742(6) . ?
S5 C19 1.748(6) . ?
C5 H5 0.9500 . ?
C5 C14 1.341(8) . ?
C14 H14 0.9500 . ?
C19 C28 1.352(8) . ?
S2 C28 1.750(6) . ?
S2 C35 1.736(6) . ?
S3 C28 1.769(6) . ?
S3 C32 1.728(6) . ?
C32 H32 0.9500 . ?
C32 C35 1.338(8) . ?
C35 H35 0.9500 . ?
S4 C37 1.698(6) . ?
S4 C36 1.753(6) . ?
S6 C36 1.754(6) . ?
S6 C38 1.729(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.358(8) . ?
C36 C39 1.351(8) . ?
C38 H38 0.9500 . ?
S8 C39 1.766(6) . ?
S8 C50 1.745(6) . ?
S7 C39 1.758(6) . ?
S7 C48 1.746(6) . ?
C50 H50 0.9500 . ?
C50 C48 1.311(8) . ?
C48 H48 0.9500 . ?

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
C49 S48 C47 101.2(3) . . ?
C121 S120 C119 101.5(3) . . ?
C31 S39 C40 100.9(3) . . ?
C103 S111 C112 101.3(3) . . ?
C4 O5 C6 117.5(4) . . ?
C33 O32 C34 117.5(4) . . ?
C73 O100 C99 117.2(4) . . ?
C105 O104 C106 118.0(4) . . ?
C1 O28 C27 120.1(5) . . ?
C124 O127 C128 116.1(4) . . ?
C52 O55 C56 115.3(4) . . ?
C76 O77 C78 119.8(4) . . ?
C15 O14 C13 117.7(5) . . ?
C18 O19 C20 117.4(5) . . ?
C87 O86 C85 117.1(4) . . ?
C90 O91 C92 117.8(5) . . ?
C31 N37 N35 116.3(4) . . ?
C121 N122 N123 117.4(5) . . ?
C52 N51 N50 116.7(5) . . ?
N36 N38 C31 117.4(5) . . ?
N37 N35 C33 117.6(5) . . ?
N38 N36 C33 116.9(4) . . ?
C49 N50 N51 117.1(5) . . ?
C105 N108 N110 117.5(5) . . ?
N53 N54 C49 116.2(5) . . ?
N125 N126 C121 116.7(5) . . ?
C124 N123 N122 116.3(5) . . ?
N54 N53 C52 117.4(5) . . ?
N109 N107 C105 117.1(4) . . ?
N126 N125 C124 117.1(5) . . ?
N107 N109 C103 117.4(5) . . ?
C103 N110 N108 116.5(4) . . ?
O28 C1 C2 116.1(5) . . ?
O28 C1 C29 124.2(5) . . ?
C29 C1 C2 119.5(5) . . ?
O32 C33 N35 121.1(5) . . ?
O32 C33 N36 113.5(4) . . ?
N35 C33 N36 125.3(5) . . ?
C76 C101 C102 120.0(5) . . ?
C76 C101 C106 116.9(5) . . ?
C102 C101 C106 123.1(5) . . ?
C4 C30 C56 120.7(5) . . ?
C29 C30 C4 120.2(5) . . ?
C29 C30 C56 119.1(5) . . ?
C73 C74 C128 120.6(5) . . ?
C75 C74 C73 120.1(5) . . ?
C75 C74 C128 119.3(5) . . ?
N122 C121 S120 120.9(4) . . ?
N122 C121 N126 126.1(5) . . ?
N126 C121 S120 112.9(4) . . ?
O14 C15 C57 130.3(5) . . ?
O14 C15 C16 114.0(5) . . ?
C57 C15 C16 115.7(5) . . ?
F133 C89 C88 120.5(5) . . ?
F133 C89 C90 118.6(5) . . ?
C88 C89 C90 120.9(5) . . ?
O5 C4 C30 116.7(5) . . ?
O5 C4 C3 124.1(5) . . ?
C3 C4 C30 119.3(5) . . ?
O104 C105 N108 121.3(5) . . ?
O104 C105 N107 113.5(5) . . ?
N108 C105 N107 125.2(5) . . ?
O100 C73 C74 116.6(5) . . ?
O100 C73 C102 123.8(5) . . ?
C102 C73 C74 119.6(5) . . ?
F131 C130 C129 115.9(5) . . ?
C90 C130 F131 121.5(5) . . ?
C90 C130 C129 122.6(5) . . ?
O55 C52 N53 113.1(5) . . ?
N51 C52 O55 120.6(5) . . ?
N51 C52 N53 126.3(5) . . ?
N109 C103 S111 113.6(4) . . ?
N110 C103 S111 120.6(4) . . ?
N110 C103 N109 125.8(5) . . ?
C1 C2 C34 116.8(5) . . ?
C3 C2 C1 120.1(5) . . ?
C3 C2 C34 123.1(5) . . ?
O86 C87 C129 123.7(5) . . ?
C88 C87 O86 120.5(5) . . ?
C88 C87 C129 115.8(5) . . ?
C1 C29 H29 119.9 . . ?
C30 C29 C1 120.3(5) . . ?
C30 C29 H29 119.9 . . ?
F134 C88 C89 117.9(5) . . ?
F134 C88 C87 118.4(5) . . ?
C87 C88 C89 123.7(5) . . ?
O127 C124 N123 120.1(5) . . ?
O127 C124 N125 113.7(5) . . ?
N123 C124 N125 126.2(5) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H3 119.8 . . ?
C42 C41 C47 124.1(5) . . ?
C42 C41 C46 118.9(5) . . ?
C46 C41 C47 117.0(5) . . ?
O77 C76 C101 116.3(5) . . ?
O77 C76 C75 123.4(5) . . ?
C101 C76 C75 120.1(5) . . ?
C101 C102 C73 120.3(5) . . ?
C101 C102 H102 119.9 . . ?
C73 C102 H102 119.9 . . ?
F61 C17 C18 119.7(5) . . ?
F61 C17 C16 118.3(5) . . ?
C18 C17 C16 122.0(5) . . ?
N50 C49 S48 120.7(4) . . ?
N50 C49 N54 126.2(5) . . ?
N54 C49 S48 113.1(4) . . ?
S48 C47 H47A 108.3 . . ?
S48 C47 H47B 108.3 . . ?
C41 C47 S48 115.8(4) . . ?
C41 C47 H47A 108.3 . . ?
C41 C47 H47B 108.3 . . ?
H47A C47 H47B 107.4 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.7(5) . . ?
C43 C42 H42 119.6 . . ?
C113 C118 H118 120.1 . . ?
C113 C118 C117 119.8(5) . . ?
C117 C118 H118 120.1 . . ?
C74 C75 C76 119.7(5) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C45 C44 C40 121.1(6) . . ?
C43 C44 C45 119.2(5) . . ?
C43 C44 C40 119.6(6) . . ?
O19 C18 C17 119.6(5) . . ?
O19 C18 C58 123.8(5) . . ?
C17 C18 C58 116.5(5) . . ?
S120 C119 H11A 108.2 . . ?
S120 C119 H11B 108.2 . . ?
H11A C119 H11B 107.3 . . ?
C113 C119 S120 116.4(4) . . ?
C113 C119 H11A 108.2 . . ?
C113 C119 H11B 108.2 . . ?
F59 C57 C15 121.5(5) . . ?
F59 C57 C58 115.8(5) . . ?
C15 C57 C58 122.6(5) . . ?
C118 C113 C119 123.0(5) . . ?
C114 C113 C118 118.7(5) . . ?
C114 C113 C119 118.2(5) . . ?
C12 C7 C6 121.3(5) . . ?
C8 C7 C6 119.3(5) . . ?
C8 C7 C12 119.4(5) . . ?
F62 C16 C15 119.6(5) . . ?
F62 C16 C17 118.7(5) . . ?
C17 C16 C15 121.6(5) . . ?
F60 C58 C18 119.9(5) . . ?
F60 C58 C57 118.5(5) . . ?
C18 C58 C57 121.5(5) . . ?
C26 C21 C22 118.2(5) . . ?
C26 C21 C20 124.0(6) . . ?
C22 C21 C20 117.8(6) . . ?
O32 C34 C2 112.6(4) . . ?
O32 C34 H34A 109.1 . . ?
O32 C34 H34B 109.1 . . ?
C2 C34 H34A 109.1 . . ?
C2 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
O5 C6 C7 108.9(4) . . ?
O5 C6 H6A 109.9 . . ?
O5 C6 H6B 109.9 . . ?
C7 C6 H6A 109.9 . . ?
C7 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
O55 C56 C30 111.2(4) . . ?
O55 C56 H56A 109.4 . . ?
O55 C56 H56B 109.4 . . ?
C30 C56 H56A 109.4 . . ?
C30 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(5) . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.5(6) . . ?
C46 C45 H45 119.7 . . ?
O91 C90 C89 115.3(5) . . ?
O91 C90 C130 128.9(5) . . ?
C130 C90 C89 115.8(5) . . ?
C79 C84 C85 122.1(5) . . ?
C83 C84 C79 119.5(5) . . ?
C83 C84 C85 118.4(5) . . ?
O100 C99 H99A 109.9 . . ?
O100 C99 H99B 109.9 . . ?
O100 C99 C98 108.7(5) . . ?
H99A C99 H99B 108.3 . . ?
C98 C99 H99A 109.9 . . ?
C98 C99 H99B 109.9 . . ?
N37 C31 S39 120.8(4) . . ?
N37 C31 N38 126.2(5) . . ?
N38 C31 S39 113.1(4) . . ?
C117 C116 C115 118.7(5) . . ?
C117 C116 C112 119.6(6) . . ?
C115 C116 C112 121.6(6) . . ?
O104 C106 C101 112.5(5) . . ?
O104 C106 H10A 109.1 . . ?
O104 C106 H10B 109.1 . . ?
C101 C106 H10A 109.1 . . ?
C101 C106 H10B 109.1 . . ?
H10A C106 H10B 107.8 . . ?
C21 C26 C25 119.7(5) . . ?
C21 C26 C27 122.7(6) . . ?
C25 C26 C27 117.6(5) . . ?
C98 C93 C92 123.1(5) . . ?
C94 C93 C98 117.6(5) . . ?
C94 C93 C92 118.7(5) . . ?
C84 C79 C78 122.9(5) . . ?
C84 C79 C80 119.0(5) . . ?
C80 C79 C78 118.1(5) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 C41 120.3(5) . . ?
C45 C46 H46 119.8 . . ?
O77 C78 C79 108.7(4) . . ?
O77 C78 H78A 110.0 . . ?
O77 C78 H78B 110.0 . . ?
C79 C78 H78A 110.0 . . ?
C79 C78 H78B 110.0 . . ?
H78A C78 H78B 108.3 . . ?
C7 C12 C13 123.7(5) . . ?
C11 C12 C7 118.3(5) . . ?
C11 C12 C13 117.6(5) . . ?
C93 C98 C99 121.2(5) . . ?
C97 C98 C99 119.6(5) . . ?
C97 C98 C93 119.1(5) . . ?
O14 C13 C12 110.6(5) . . ?
O14 C13 H13A 109.5 . . ?
O14 C13 H13B 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C79 C80 H80 119.7 . . ?
C81 C80 C79 120.7(5) . . ?
C81 C80 H80 119.7 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(6) . . ?
C23 C22 H22 119.2 . . ?
C84 C83 H83 119.5 . . ?
C84 C83 C82 121.0(5) . . ?
C82 C83 H83 119.5 . . ?
C113 C114 H114 119.4 . . ?
C115 C114 C113 121.2(5) . . ?
C115 C114 H114 119.4 . . ?
F132 C129 C130 118.9(5) . . ?
F132 C129 C87 119.9(5) . . ?
C130 C129 C87 121.2(5) . . ?
C98 C97 H97 119.2 . . ?
C96 C97 C98 121.5(6) . . ?
C96 C97 H97 119.2 . . ?
O127 C128 C74 110.8(4) . . ?
O127 C128 H12A 109.5 . . ?
O127 C128 H12B 109.5 . . ?
C74 C128 H12A 109.5 . . ?
C74 C128 H12B 109.5 . . ?
H12A C128 H12B 108.1 . . ?
C118 C117 H117 119.4 . . ?
C116 C117 C118 121.1(5) . . ?
C116 C117 H117 119.4 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(6) . . ?
C9 C8 H8 119.6 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(5) . . ?
C44 C43 H43 119.8 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 119.9(5) . . ?
C23 C24 H24 120.0 . . ?
S39 C40 H40A 108.3 . . ?
S39 C40 H40B 108.3 . . ?
C44 C40 S39 115.9(4) . . ?
C44 C40 H40A 108.3 . . ?
C44 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
C116 C115 H115 119.8 . . ?
C114 C115 C116 120.4(6) . . ?
C114 C115 H115 119.8 . . ?
C12 C11 H11 119.1 . . ?
C12 C11 C10 121.8(6) . . ?
C10 C11 H11 119.1 . . ?
C22 C23 C24 119.7(5) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
O28 C27 C26 110.8(5) . . ?
O28 C27 H27A 109.5 . . ?
O28 C27 H27B 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.9(6) . . ?
C10 C9 H9 120.1 . . ?
C83 C82 H82 120.2 . . ?
C81 C82 C83 119.5(5) . . ?
C81 C82 H82 120.2 . . ?
O91 C92 C93 110.3(5) . . ?
O91 C92 H92A 109.6 . . ?
O91 C92 H92B 109.6 . . ?
C93 C92 H92A 109.6 . . ?
C93 C92 H92B 109.6 . . ?
H92A C92 H92B 108.1 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.6(6) . . ?
C9 C10 H10 120.2 . . ?
C93 C94 H94 119.1 . . ?
C95 C94 C93 121.8(6) . . ?
C95 C94 H94 119.1 . . ?
C94 C95 H95 119.9 . . ?
C96 C95 C94 120.3(6) . . ?
C96 C95 H95 119.9 . . ?
C80 C81 H81 119.9 . . ?
C82 C81 C80 120.3(5) . . ?
C82 C81 H81 119.9 . . ?
S111 C112 H11C 108.4 . . ?
S111 C112 H11D 108.4 . . ?
C116 C112 S111 115.5(4) . . ?
C116 C112 H11C 108.4 . . ?
C116 C112 H11D 108.4 . . ?
H11C C112 H11D 107.5 . . ?
O86 C85 C84 108.4(5) . . ?
O86 C85 H85A 110.0 . . ?
O86 C85 H85B 110.0 . . ?
C84 C85 H85A 110.0 . . ?
C84 C85 H85B 110.0 . . ?
H85A C85 H85B 108.4 . . ?
O19 C20 C21 109.3(5) . . ?
O19 C20 H20A 109.8 . . ?
O19 C20 H20B 109.8 . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C97 C96 H96 120.2 . . ?
C95 C96 C97 119.7(6) . . ?
C95 C96 H96 120.2 . . ?
H14A C146 H14B 106.3 . . ?
O145 C146 H14A 106.0 . . ?
O145 C146 H14B 106.0 . . ?
C147 C146 H14A 106.0 2_766 . ?
C147 C146 H14B 106.0 2_766 . ?
C147 C146 O145 125.2(8) 2_766 . ?
H14E C149 H14F 106.2 . . ?
O148 C149 H14E 105.9 . . ?
O148 C149 H14F 105.9 . . ?
C150 C149 H14E 105.9 2_676 . ?
C150 C149 H14F 105.9 2_676 . ?
C150 C149 O148 125.8(8) 2_676 . ?
C147 O145 C146 94.1(11) . . ?
C150 O148 C149 97.0(12) . . ?
C146 C147 H14C 107.1 2_766 . ?
C146 C147 H14D 107.1 2_766 . ?
O145 C147 C146 120.7(14) . 2_766 ?
O145 C147 H14C 107.1 . . ?
O145 C147 H14D 107.1 . . ?
H14C C147 H14D 106.8 . . ?
C149 C150 H15A 108.2 2_676 . ?
C149 C150 H15B 108.2 2_676 . ?
O148 C150 C149 116.4(15) . 2_676 ?
O148 C150 H15A 108.2 . . ?
O148 C150 H15B 108.2 . . ?
H15A C150 H15B 107.3 . . ?
C5 S1 C19 94.1(3) . . ?
C14 S5 C19 93.9(3) . . ?
S1 C5 H5 120.7 . . ?
C14 C5 S1 118.5(4) . . ?
C14 C5 H5 120.7 . . ?
S5 C14 H14 121.3 . . ?
C5 C14 S5 117.4(4) . . ?
C5 C14 H14 121.3 . . ?
S5 C19 S1 114.7(3) . . ?
C28 C19 S1 122.3(4) . . ?
C28 C19 S5 122.9(5) . . ?
C35 S2 C28 95.0(3) . . ?
C32 S3 C28 95.0(3) . . ?
C19 C28 S2 123.6(4) . . ?
C19 C28 S3 122.2(5) . . ?
S2 C28 S3 114.2(3) . . ?
S3 C32 H32 121.2 . . ?
C35 C32 S3 117.6(4) . . ?
C35 C32 H32 121.2 . . ?
S2 C35 H35 121.0 . . ?
C32 C35 S2 118.0(5) . . ?
C32 C35 H35 121.0 . . ?
C37 S4 C36 94.8(2) . . ?
C38 S6 C36 95.0(3) . . ?
S4 C37 H37 120.5 . . ?
C38 C37 S4 119.1(4) . . ?
C38 C37 H37 120.5 . . ?
S4 C36 S6 114.7(3) . . ?
C39 C36 S4 122.8(4) . . ?
C39 C36 S6 122.5(5) . . ?
S6 C38 H38 121.8 . . ?
C37 C38 S6 116.4(4) . . ?
C37 C38 H38 121.8 . . ?
C50 S8 C39 94.0(3) . . ?
C48 S7 C39 94.2(3) . . ?
C36 C39 S8 123.4(4) . . ?
C36 C39 S7 122.4(5) . . ?
S7 C39 S8 114.2(3) . . ?
S8 C50 H50 120.8 . . ?
C48 C50 S8 118.4(4) . . ?
C48 C50 H50 120.8 . . ?
S7 C48 H48 121.1 . . ?
C50 C48 S7 117.9(5) . . ?
C50 C48 H48 121.1 . . ?

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
S120 C119 C113 C118 6.6(7) . . . . ?
S120 C119 C113 C114 -172.8(4) . . . . ?
F61 C17 C18 O19 1.7(8) . . . . ?
F61 C17 C18 C58 178.6(5) . . . . ?
F61 C17 C16 F62 0.4(8) . . . . ?
F61 C17 C16 C15 179.5(5) . . . . ?
F59 C57 C58 F60 0.6(7) . . . . ?
F59 C57 C58 C18 -178.3(5) . . . . ?
F131 C130 C90 O91 -0.1(8) . . . . ?
F131 C130 C90 C89 -177.1(5) . . . . ?
F131 C130 C129 F132 0.0(7) . . . . ?
F131 C130 C129 C87 178.0(5) . . . . ?
F133 C89 C88 F134 -1.0(7) . . . . ?
F133 C89 C88 C87 179.4(5) . . . . ?
F133 C89 C90 O91 1.7(7) . . . . ?
F133 C89 C90 C130 179.1(5) . . . . ?
O5 C4 C3 C2 173.8(5) . . . . ?
O100 C73 C102 C101 -174.3(5) . . . . ?
O100 C99 C98 C93 -62.7(7) . . . . ?
O100 C99 C98 C97 119.6(6) . . . . ?
O28 C1 C2 C3 -172.1(5) . . . . ?
O28 C1 C2 C34 5.9(7) . . . . ?
O28 C1 C29 C30 171.0(5) . . . . ?
O77 C76 C75 C74 -171.7(5) . . . . ?
O14 C15 C57 F59 -0.7(9) . . . . ?
O14 C15 C57 C58 -177.9(5) . . . . ?
O14 C15 C16 F62 -1.4(7) . . . . ?
O14 C15 C16 C17 179.5(5) . . . . ?
O19 C18 C58 F60 -0.5(8) . . . . ?
O19 C18 C58 C57 178.4(5) . . . . ?
O86 C87 C88 F134 -0.4(7) . . . . ?
O86 C87 C88 C89 179.2(5) . . . . ?
O86 C87 C129 F132 -0.8(8) . . . . ?
O86 C87 C129 C130 -178.8(5) . . . . ?
N37 N35 C33 O32 178.0(4) . . . . ?
N37 N35 C33 N36 -3.2(8) . . . . ?
N122 N123 C124 O127 178.5(5) . . . . ?
N122 N123 C124 N125 -2.8(8) . . . . ?
N51 N50 C49 S48 176.4(4) . . . . ?
N51 N50 C49 N54 -3.7(8) . . . . ?
N38 N36 C33 O32 -176.8(4) . . . . ?
N38 N36 C33 N35 4.3(8) . . . . ?
N35 N37 C31 S39 -175.2(4) . . . . ?
N35 N37 C31 N38 5.4(8) . . . . ?
N36 N38 C31 S39 176.2(4) . . . . ?
N36 N38 C31 N37 -4.3(8) . . . . ?
N50 N51 C52 O55 -177.3(5) . . . . ?
N50 N51 C52 N53 1.6(8) . . . . ?
N108 N110 C103 S111 175.8(4) . . . . ?
N108 N110 C103 N109 -7.3(8) . . . . ?
N54 N53 C52 O55 176.8(4) . . . . ?
N54 N53 C52 N51 -2.2(8) . . . . ?
N126 N125 C124 O127 -176.6(4) . . . . ?
N126 N125 C124 N123 4.6(8) . . . . ?
N123 N122 C121 S120 -177.3(4) . . . . ?
N123 N122 C121 N126 4.4(8) . . . . ?
N53 N54 C49 S48 -177.0(4) . . . . ?
N53 N54 C49 N50 3.1(8) . . . . ?
N107 N109 C103 S111 -176.9(4) . . . . ?
N107 N109 C103 N110 6.0(8) . . . . ?
N125 N126 C121 S120 179.0(4) . . . . ?
N125 N126 C121 N122 -2.5(8) . . . . ?
N109 N107 C105 O104 176.5(4) . . . . ?
N109 N107 C105 N108 -4.1(8) . . . . ?
N110 N108 C105 O104 -177.9(4) . . . . ?
N110 N108 C105 N107 2.8(8) . . . . ?
C1 O28 C27 C26 -155.7(5) . . . . ?
C1 C2 C3 C4 0.9(8) . . . . ?
C1 C2 C34 O32 171.6(4) . . . . ?
C33 O32 C34 C2 -87.3(6) . . . . ?
C101 C76 C75 C74 3.0(8) . . . . ?
C30 C4 C3 C2 -4.7(8) . . . . ?
C74 C73 C102 C101 5.0(8) . . . . ?
C121 S120 C119 C113 -83.1(4) . . . . ?
C121 N122 N123 C124 -1.6(7) . . . . ?
C121 N126 N125 C124 -1.8(7) . . . . ?
C15 O14 C13 C12 -165.9(5) . . . . ?
C15 C57 C58 F60 178.0(5) . . . . ?
C15 C57 C58 C18 -0.9(9) . . . . ?
C4 O5 C6 C7 -147.1(4) . . . . ?
C4 C30 C29 C1 0.6(8) . . . . ?
C4 C30 C56 O55 137.3(5) . . . . ?
C105 O104 C106 C101 88.3(6) . . . . ?
C105 N108 N110 C103 2.7(7) . . . . ?
C105 N107 N109 C103 -0.2(7) . . . . ?
C73 O100 C99 C98 148.3(5) . . . . ?
C73 C74 C75 C76 1.3(8) . . . . ?
C73 C74 C128 O127 -138.1(5) . . . . ?
C52 O55 C56 C30 -69.3(6) . . . . ?
C52 N51 N50 C49 1.2(7) . . . . ?
C103 S111 C112 C116 -70.7(5) . . . . ?
C2 C1 C29 C30 -4.5(8) . . . . ?
C87 O86 C85 C84 -132.8(5) . . . . ?
C29 C1 C2 C3 3.7(8) . . . . ?
C29 C1 C2 C34 -178.3(5) . . . . ?
C29 C30 C4 O5 -174.6(5) . . . . ?
C29 C30 C4 C3 4.0(7) . . . . ?
C29 C30 C56 O55 -44.0(6) . . . . ?
C88 C89 C90 O91 179.9(5) . . . . ?
C88 C89 C90 C130 -2.7(8) . . . . ?
C88 C87 C129 F132 178.6(5) . . . . ?
C88 C87 C129 C130 0.7(8) . . . . ?
C124 O127 C128 C74 69.2(6) . . . . ?
C3 C2 C34 O32 -10.4(7) . . . . ?
C41 C42 C43 C44 0.4(8) . . . . ?
C76 O77 C78 C79 154.9(5) . . . . ?
C76 C101 C102 C73 -0.7(8) . . . . ?
C76 C101 C106 O104 -170.1(4) . . . . ?
C102 C101 C76 O77 171.8(5) . . . . ?
C102 C101 C76 C75 -3.3(8) . . . . ?
C102 C101 C106 O104 12.1(7) . . . . ?
C17 C18 C58 F60 -177.2(5) . . . . ?
C17 C18 C58 C57 1.7(8) . . . . ?
C49 S48 C47 C41 81.8(4) . . . . ?
C49 N54 N53 C52 -0.1(7) . . . . ?
C47 S48 C49 N50 2.0(5) . . . . ?
C47 S48 C49 N54 -177.9(4) . . . . ?
C47 C41 C42 C43 178.5(5) . . . . ?
C47 C41 C46 C45 -177.9(5) . . . . ?
C42 C41 C47 S48 -6.7(7) . . . . ?
C42 C41 C46 C45 2.4(8) . . . . ?
C118 C113 C114 C115 -1.2(8) . . . . ?
C75 C74 C73 O100 174.0(5) . . . . ?
C75 C74 C73 C102 -5.3(8) . . . . ?
C75 C74 C128 O127 44.8(7) . . . . ?
C44 C45 C46 C41 -1.4(8) . . . . ?
C18 O19 C20 C21 125.4(6) . . . . ?
C18 C17 C16 F62 179.5(5) . . . . ?
C18 C17 C16 C15 -1.3(9) . . . . ?
C119 S120 C121 N122 -0.4(5) . . . . ?
C119 S120 C121 N126 178.1(4) . . . . ?
C119 C113 C114 C115 178.3(5) . . . . ?
C57 C15 C16 F62 -178.8(5) . . . . ?
C57 C15 C16 C17 2.0(8) . . . . ?
C113 C118 C117 C116 0.0(8) . . . . ?
C113 C114 C115 C116 -0.2(8) . . . . ?
C7 C12 C13 O14 60.3(7) . . . . ?
C7 C12 C11 C10 2.3(9) . . . . ?
C7 C8 C9 C10 2.0(9) . . . . ?
C16 C15 C57 F59 176.3(5) . . . . ?
C16 C15 C57 C58 -0.9(8) . . . . ?
C16 C17 C18 O19 -177.4(5) . . . . ?
C16 C17 C18 C58 -0.6(8) . . . . ?
C21 C26 C27 O28 80.8(7) . . . . ?
C21 C22 C23 C24 -0.7(9) . . . . ?
C34 O32 C33 N35 6.8(7) . . . . ?
C34 O32 C33 N36 -172.1(4) . . . . ?
C34 C2 C3 C4 -177.0(5) . . . . ?
C6 O5 C4 C30 159.8(5) . . . . ?
C6 O5 C4 C3 -18.7(7) . . . . ?
C6 C7 C12 C13 -12.4(8) . . . . ?
C6 C7 C12 C11 174.8(5) . . . . ?
C6 C7 C8 C9 -176.9(5) . . . . ?
C56 O55 C52 N51 -4.9(7) . . . . ?
C56 O55 C52 N53 176.1(4) . . . . ?
C56 C30 C4 O5 4.0(7) . . . . ?
C56 C30 C4 C3 -177.3(5) . . . . ?
C56 C30 C29 C1 -178.1(5) . . . . ?
C25 C26 C27 O28 -99.7(6) . . . . ?
C25 C24 C23 C22 0.4(9) . . . . ?
C45 C44 C43 C42 0.7(8) . . . . ?
C45 C44 C40 S39 57.7(7) . . . . ?
C90 O91 C92 C93 163.0(5) . . . . ?
C90 C89 C88 F134 -179.1(5) . . . . ?
C90 C89 C88 C87 1.3(8) . . . . ?
C90 C130 C129 F132 179.7(5) . . . . ?
C90 C130 C129 C87 -2.3(8) . . . . ?
C84 C79 C78 O77 -76.1(7) . . . . ?
C84 C79 C80 C81 1.7(8) . . . . ?
C84 C83 C82 C81 0.5(9) . . . . ?
C99 O100 C73 C74 -159.3(5) . . . . ?
C99 O100 C73 C102 19.9(7) . . . . ?
C99 C98 C97 C96 177.2(5) . . . . ?
C31 S39 C40 C44 71.3(5) . . . . ?
C31 N37 N35 C33 -1.5(7) . . . . ?
C31 N38 N36 C33 -0.6(7) . . . . ?
C106 O104 C105 N108 -8.1(7) . . . . ?
C106 O104 C105 N107 171.2(4) . . . . ?
C106 C101 C76 O77 -6.0(7) . . . . ?
C106 C101 C76 C75 178.9(5) . . . . ?
C106 C101 C102 C73 176.9(5) . . . . ?
C26 C21 C22 C23 0.6(9) . . . . ?
C26 C21 C20 O19 -97.7(7) . . . . ?
C26 C25 C24 C23 0.1(9) . . . . ?
C93 C98 C97 C96 -0.5(9) . . . . ?
C93 C94 C95 C96 -2.2(10) . . . . ?
C79 C84 C83 C82 0.2(9) . . . . ?
C79 C84 C85 O86 100.2(6) . . . . ?
C79 C80 C81 C82 -1.0(9) . . . . ?
C46 C41 C47 S48 173.6(4) . . . . ?
C46 C41 C42 C43 -1.9(8) . . . . ?
C78 O77 C76 C101 154.5(5) . . . . ?
C78 O77 C76 C75 -30.6(8) . . . . ?
C78 C79 C80 C81 -179.8(5) . . . . ?
C12 C7 C6 O5 61.5(7) . . . . ?
C12 C7 C8 C9 1.5(8) . . . . ?
C12 C11 C10 C9 1.1(10) . . . . ?
C98 C93 C92 O91 -65.0(7) . . . . ?
C98 C93 C94 C95 -0.1(9) . . . . ?
C98 C97 C96 C95 -1.8(9) . . . . ?
C13 O14 C15 C57 -13.8(8) . . . . ?
C13 O14 C15 C16 169.2(5) . . . . ?
C13 C12 C11 C10 -171.0(6) . . . . ?
C80 C79 C78 O77 105.6(6) . . . . ?
C22 C21 C26 C25 -0.2(8) . . . . ?
C22 C21 C26 C27 179.4(5) . . . . ?
C22 C21 C20 O19 83.7(7) . . . . ?
C83 C84 C79 C78 -179.7(5) . . . . ?
C83 C84 C79 C80 -1.3(8) . . . . ?
C83 C84 C85 O86 -79.8(7) . . . . ?
C83 C82 C81 C80 -0.1(9) . . . . ?
C129 C130 C90 O91 -179.7(5) . . . . ?
C129 C130 C90 C89 3.3(8) . . . . ?
C129 C87 C88 F134 -179.8(5) . . . . ?
C129 C87 C88 C89 -0.2(8) . . . . ?
C128 O127 C124 N123 3.6(7) . . . . ?
C128 O127 C124 N125 -175.3(4) . . . . ?
C128 C74 C73 O100 -3.1(7) . . . . ?
C128 C74 C73 C102 177.7(5) . . . . ?
C128 C74 C75 C76 178.4(5) . . . . ?
C117 C118 C113 C119 -178.2(5) . . . . ?
C117 C118 C113 C114 1.3(8) . . . . ?
C117 C116 C115 C114 1.5(8) . . . . ?
C117 C116 C112 S111 125.5(5) . . . . ?
C8 C7 C6 O5 -120.2(5) . . . . ?
C8 C7 C12 C13 169.3(5) . . . . ?
C8 C7 C12 C11 -3.5(8) . . . . ?
C8 C9 C10 C11 -3.3(9) . . . . ?
C43 C44 C45 C46 -0.2(8) . . . . ?
C43 C44 C40 S39 -126.4(5) . . . . ?
C24 C25 C26 C21 -0.2(8) . . . . ?
C24 C25 C26 C27 -179.7(5) . . . . ?
C40 S39 C31 N37 -0.7(5) . . . . ?
C40 S39 C31 N38 178.8(4) . . . . ?
C40 C44 C45 C46 175.7(5) . . . . ?
C40 C44 C43 C42 -175.3(5) . . . . ?
C115 C116 C117 C118 -1.3(8) . . . . ?
C115 C116 C112 S111 -57.1(7) . . . . ?
C11 C12 C13 O14 -126.8(6) . . . . ?
C27 O28 C1 C2 -160.0(5) . . . . ?
C27 O28 C1 C29 24.4(8) . . . . ?
C92 O91 C90 C89 -162.7(5) . . . . ?
C92 O91 C90 C130 20.3(8) . . . . ?
C92 C93 C98 C99 12.8(8) . . . . ?
C92 C93 C98 C97 -169.5(5) . . . . ?
C92 C93 C94 C95 171.2(6) . . . . ?
C94 C93 C98 C99 -176.2(5) . . . . ?
C94 C93 C98 C97 1.5(8) . . . . ?
C94 C93 C92 O91 124.2(6) . . . . ?
C94 C95 C96 C97 3.2(10) . . . . ?
C112 S111 C103 N109 -177.6(4) . . . . ?
C112 S111 C103 N110 -0.3(5) . . . . ?
C112 C116 C117 C118 176.2(5) . . . . ?
C112 C116 C115 C114 -176.0(5) . . . . ?
C85 O86 C87 C88 130.2(6) . . . . ?
C85 O86 C87 C129 -50.4(7) . . . . ?
C85 C84 C79 C78 0.3(8) . . . . ?
C85 C84 C79 C80 178.7(5) . . . . ?
C85 C84 C83 C82 -179.8(5) . . . . ?
C20 O19 C18 C17 -129.5(6) . . . . ?
C20 O19 C18 C58 53.9(7) . . . . ?
C20 C21 C26 C25 -178.7(5) . . . . ?
C20 C21 C26 C27 0.8(9) . . . . ?
C20 C21 C22 C23 179.3(6) . . . . ?
C146 O145 C147 C146 44.4(12) . . . 2_766 ?
C149 O148 C150 C149 -44.0(12) . . . 2_676 ?
C147 C146 O145 C147 -47.3(13) 2_766 . . . ?
C150 C149 O148 C150 50.1(14) 2_676 . . . ?
S1 C5 C14 S5 1.9(7) . . . . ?
S1 C19 C28 S2 0.1(7) . . . . ?
S1 C19 C28 S3 177.9(3) . . . . ?
S5 C19 C28 S2 178.2(3) . . . . ?
S5 C19 C28 S3 -4.0(7) . . . . ?
C5 S1 C19 S5 -10.5(3) . . . . ?
C5 S1 C19 C28 167.8(5) . . . . ?
C14 S5 C19 S1 11.2(3) . . . . ?
C14 S5 C19 C28 -167.1(5) . . . . ?
C19 S1 C5 C14 5.2(5) . . . . ?
C19 S5 C14 C5 -8.0(5) . . . . ?
S3 C32 C35 S2 0.5(7) . . . . ?
C28 S2 C35 C32 -2.2(5) . . . . ?
C28 S3 C32 C35 1.5(5) . . . . ?
C32 S3 C28 C19 179.1(5) . . . . ?
C32 S3 C28 S2 -2.9(3) . . . . ?
C35 S2 C28 C19 -179.0(5) . . . . ?
C35 S2 C28 S3 3.0(4) . . . . ?
S4 C37 C38 S6 0.1(7) . . . . ?
S4 C36 C39 S8 -177.1(3) . . . . ?
S4 C36 C39 S7 3.3(7) . . . . ?
S6 C36 C39 S8 1.6(7) . . . . ?
S6 C36 C39 S7 -178.0(3) . . . . ?
C37 S4 C36 S6 2.1(3) . . . . ?
C37 S4 C36 C39 -179.1(5) . . . . ?
C36 S4 C37 C38 -1.4(5) . . . . ?
C36 S6 C38 C37 1.2(5) . . . . ?
C38 S6 C36 S4 -2.1(3) . . . . ?
C38 S6 C36 C39 179.1(5) . . . . ?
S8 C50 C48 S7 -3.5(7) . . . . ?
C39 S8 C50 C48 -4.2(5) . . . . ?
C39 S7 C48 C50 9.2(5) . . . . ?
C50 S8 C39 C36 -169.4(5) . . . . ?
C50 S8 C39 S7 10.2(3) . . . . ?
C48 S7 C39 C36 168.0(5) . . . . ?
C48 S7 C39 S8 -11.6(3) . . . . ?

_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 2.689
_oxdiff_exptl_absorpt_empirical_full_min 0.435
