# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_9084
_database_code_depnum_ccdc_archive 'CCDC 2245402'
loop_
_audit_author_name
_audit_author_address
'bairong liu'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2023-03-01 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;
_audit_creation_date             2021-09-19
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C52 H41 N5 O13 S2'
_chemical_formula_sum            'C53 H43 Cl2 N5 O13 S2'
_chemical_formula_weight         1092.94
_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'
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                   15.8575(8)
_cell_length_b                   16.5558(7)
_cell_length_c                   20.4664(6)
_cell_angle_alpha                76.816(3)
_cell_angle_beta                 77.046(4)
_cell_angle_gamma                84.138(4)
_cell_volume                     5091.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8338
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.0180
_cell_measurement_theta_min      2.2270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0896
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35334
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.990
_diffrn_reflns_theta_min         2.266
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.982
_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     23.00  55.00   1.00    2.00    --   40.73  77.00 -60.00   32
  2  ω     90.00 117.00   1.00    2.00    --   40.73  77.00 -60.00   27
  3  ω     87.00 178.00   1.00    4.00    --  107.58  45.00 -90.00   91
  4  ω    126.00 153.00   1.00    4.00    --  107.58 125.00 -60.00   27
  5  ω     47.00 115.00   1.00    4.00    --  107.58 -30.00 -30.00   68
  6  ω     82.00 115.00   1.00    4.00    --  107.58 -45.00   0.00   33
  7  ω     91.00 119.00   1.00    4.00    --  107.58-121.00  34.00   28
  8  ω     50.00 109.00   1.00    4.00    --  107.58 -94.00  60.00   59
  9  ω     38.00 108.00   1.00    4.00    --  107.58 -94.00 150.00   70
 10  ω     32.00 152.00   1.00    4.00    --  107.58 -15.00  90.00  120
 11  ω     51.00 140.00   1.00    4.00    --  107.58 -77.00 -90.00   89
 12  ω     82.00 109.00   1.00    4.00    --  107.58 -94.00-150.00   27
 13  ω     36.00 109.00   1.00    4.00    --  107.58 -61.00-180.00   73
 14  ω     32.00 135.00   1.00    4.00    --  107.58 -30.00-120.00  103
 15  ω      1.00  79.00   1.00    5.00    --   40.73 -99.00-150.00   78
 16  ω      2.00  29.00   1.00    5.00    --   40.73 -99.00-180.00   27
 17  ω   -115.00 -24.00   1.00    5.00    --  -40.73 -37.00 -30.00   91
 18  ω   -115.00 -25.00   1.00    5.00    --  -40.73 -37.00-120.00   90
 19  ω    -96.00 -46.00   1.00    5.00    --  -40.73 125.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0859951000
_diffrn_orient_matrix_UB_12      -0.0406112000
_diffrn_orient_matrix_UB_13      0.0180479000
_diffrn_orient_matrix_UB_21      -0.0444478000
_diffrn_orient_matrix_UB_22      -0.0208239000
_diffrn_orient_matrix_UB_23      0.0764573000
_diffrn_orient_matrix_UB_31      -0.0244051000
_diffrn_orient_matrix_UB_32      -0.0841281000
_diffrn_orient_matrix_UB_33      -0.0086083000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12019
_reflns_number_total             19671
_reflns_odcompleteness_completeness 98.48
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1398
_refine_ls_number_reflns         19671
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.0897
_refine_ls_restrained_S_all      1.048
_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)+(0.1249P)²+5.7704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2400
_refine_ls_wR_factor_ref         0.2764
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S4-O23 \\sim S5-O23
 with sigma of 0.02
 S4-C99 \\sim S5-C99
 with sigma of 0.02
 S4-O28 \\sim S5-O22
 with sigma of 0.02
 S4-O20 \\sim S5-O21
 with sigma of 0.02
 O23-O28 \\sim O23-O22
 with sigma of 0.04
 O23-O20 \\sim O23-O21
 with sigma of 0.04
 C99-O28 \\sim C99-O22
 with sigma of 0.04
 C99-O20 \\sim C99-O21
 with sigma of 0.04
 O28-O20 \\sim O22-O21
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 O23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S5, O21, O22, O23, C99
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=1-FVAR(1)
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(1)
 Sof(S5)=Sof(O21)=Sof(O22)=1-FVAR(2)
 Sof(S4)=Sof(O20)=Sof(O28)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB)
5.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C3(H3A), C5(H5), C6(H6), C8(H8A), C9(H9), C11(H11), C12(H12),
 C13(H13), C18(H18), C19(H19), C21(H21), C22(H22), C25(H25), C26(H26), C28(H28),
  C29(H29), C33(H33), C34(H34), C36(H36), C39(H39), C40(H40), C42(H42),
 C43(H43), C46(H46), C47(H47), C49(H49), C50(H50), N8(H8), C56(H56), C57(H57),
 C59(H59), C60(H60), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C70(H70),
  C71(H71), C73(H73), C77(H77), C78(H78), C80(H80), C81(H81), C83(H83),
 C86(H86), C87(H87), C89(H89), C90(H90), C94(H94), C95(H95), C97(H97),
 C100(H100), C101(H101), C103(H103), C104(H104)
5.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C44(H44A,H44B,H44C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C82(H82A,H82B,H82C), C92(H92A,
 H92B,H92C), C105(H10A,H10B,H10C)
;
_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
Cl1 Cl 0.57013(13) 0.73163(10) 0.24862(8) 0.0739(4) Uani 1 1 d . . . . .
Cl2 Cl 0.58525(13) 0.78730(11) 0.36951(8) 0.0770(5) Uani 1 1 d . . . . .
C1S C 0.6246(4) 0.7955(4) 0.2808(3) 0.0621(15) Uani 1 1 d . . . . .
H1SA H 0.617013 0.852782 0.257081 0.074 Uiso 1 1 calc R U . . .
H1SB H 0.686063 0.779872 0.272254 0.074 Uiso 1 1 calc R U . . .
Cl3 Cl 0.72179(16) 0.91112(14) 0.47079(12) 0.1138(9) Uani 1 1 d . . . . .
Cl4 Cl 0.59389(18) 1.04033(15) 0.51219(14) 0.1202(9) Uani 1 1 d . . . . .
C2S C 0.6194(6) 0.9344(6) 0.5199(6) 0.139(4) Uani 1 1 d . . . . .
H2SA H 0.575409 0.909771 0.505816 0.166 Uiso 1 1 calc R U . . .
H2SB H 0.618288 0.909316 0.567821 0.166 Uiso 1 1 calc R U . . .
S1 S 1.15352(10) 1.36937(8) 0.70353(8) 0.0573(4) Uani 1 1 d . . . . .
S2 S 1.22509(8) 0.76474(8) 0.51027(6) 0.0464(3) Uani 1 1 d . . . . .
O1 O 1.0874(3) 1.3606(3) 0.7637(2) 0.0693(12) Uani 1 1 d . . . . .
O2 O 1.2370(3) 1.3895(3) 0.7055(3) 0.0842(15) Uani 1 1 d . . . . .
O3 O 1.1734(2) 1.2839(2) 0.6780(2) 0.0523(9) Uani 1 1 d . . . . .
O4 O 0.5099(3) 1.0667(3) 0.7975(2) 0.0635(10) Uani 1 1 d . . . . .
O5 O 1.1283(2) 0.7983(2) 0.50269(17) 0.0448(8) Uani 1 1 d . . . . .
O6 O 1.2804(2) 0.8313(2) 0.4830(2) 0.0607(10) Uani 1 1 d . . . . .
O7 O 1.2375(2) 0.6937(2) 0.48165(18) 0.0529(9) Uani 1 1 d . . . . .
O8 O 0.8448(2) 0.7463(2) 0.5696(2) 0.0552(10) Uani 1 1 d . . . . .
O9 O 0.7056(2) 0.7476(2) 0.62747(18) 0.0478(8) Uani 1 1 d . . . . .
O10 O 0.6229(3) 0.4920(3) 0.14587(18) 0.0718(13) Uani 1 1 d . . . . .
O11 O 0.5775(3) 0.3673(3) 0.17107(18) 0.0624(11) Uani 1 1 d . . . . .
O12 O 0.5171(3) 0.2158(2) 0.39701(18) 0.0530(9) Uani 1 1 d . . . . .
O13 O 0.5398(2) 0.26039(19) 0.48259(16) 0.0449(8) Uani 1 1 d . . . . .
N1 N 0.8367(3) 0.9660(2) 0.6634(2) 0.0429(9) Uani 1 1 d . . . . .
N2 N 0.6133(2) 0.4780(2) 0.48376(17) 0.0336(8) Uani 1 1 d . . . . .
N3 N 0.5882(2) 0.4108(2) 0.46534(18) 0.0348(8) Uani 1 1 d . . . . .
H3 H 0.571993 0.367073 0.495810 0.042 Uiso 1 1 calc R U . . .
N4 N 0.5977(3) 0.4288(3) 0.1875(2) 0.0527(11) Uani 1 1 d . . . . .
N5 N 0.5388(2) 0.2707(2) 0.42072(19) 0.0383(8) Uani 1 1 d . . . . .
C1 C 1.1152(3) 1.4396(3) 0.6374(3) 0.0486(12) Uani 1 1 d . . . . .
C2 C 1.0331(3) 1.4793(3) 0.6497(3) 0.0526(13) Uani 1 1 d . . . . .
H2 H 0.996470 1.465740 0.692569 0.063 Uiso 1 1 calc R U . . .
C3 C 1.0064(4) 1.5390(3) 0.5982(3) 0.0546(13) Uani 1 1 d . . . . .
H3A H 0.951889 1.565809 0.606887 0.066 Uiso 1 1 calc R U . . .
C4 C 1.0595(4) 1.5598(3) 0.5337(3) 0.0533(13) Uani 1 1 d . . . . .
C5 C 1.1404(4) 1.5189(4) 0.5220(3) 0.0606(15) Uani 1 1 d . . . . .
H5 H 1.176238 1.531672 0.478758 0.073 Uiso 1 1 calc R U . . .
C6 C 1.1696(4) 1.4593(3) 0.5730(3) 0.0586(14) Uani 1 1 d . . . . .
H6 H 1.224424 1.433147 0.564336 0.070 Uiso 1 1 calc R U . . .
C7 C 1.1045(3) 1.2348(3) 0.6783(3) 0.0428(11) Uani 1 1 d . . . . .
C8 C 1.0528(4) 1.1988(3) 0.7398(3) 0.0492(12) Uani 1 1 d . . . . .
H8A H 1.060505 1.208416 0.781098 0.059 Uiso 1 1 calc R U . . .
C9 C 0.9903(3) 1.1488(3) 0.7387(3) 0.0473(12) Uani 1 1 d . . . . .
H9 H 0.953820 1.125965 0.779737 0.057 Uiso 1 1 calc R U . . .
C10 C 0.9791(3) 1.1307(3) 0.6779(3) 0.0424(11) Uani 1 1 d . . . . .
C11 C 1.0320(4) 1.1695(3) 0.6171(3) 0.0480(12) Uani 1 1 d . . . . .
H11 H 1.025047 1.159715 0.575696 0.058 Uiso 1 1 calc R U . . .
C12 C 1.0946(3) 1.2221(3) 0.6167(3) 0.0469(11) Uani 1 1 d . . . . .
H12 H 1.128966 1.248057 0.575669 0.056 Uiso 1 1 calc R U . . .
C13 C 0.9099(3) 1.0758(3) 0.6817(3) 0.0482(12) Uani 1 1 d . . . . .
H13 H 0.857223 1.087339 0.709612 0.058 Uiso 1 1 calc R U . . .
C14 C 0.9106(3) 1.0118(3) 0.6515(3) 0.0432(11) Uani 1 1 d . . . . .
C15 C 0.9784(3) 0.9686(3) 0.6071(3) 0.0409(10) Uani 1 1 d . . . . .
C16 C 0.9430(3) 0.8999(3) 0.5970(2) 0.0389(10) Uani 1 1 d . . . . .
C17 C 0.8504(3) 0.8991(3) 0.6315(2) 0.0384(10) Uani 1 1 d . . . . .
C18 C 1.0667(3) 0.9819(3) 0.5814(3) 0.0482(12) Uani 1 1 d . . . . .
H18 H 1.090861 1.027343 0.588309 0.058 Uiso 1 1 calc R U . . .
C19 C 1.1174(3) 0.9267(3) 0.5456(3) 0.0456(11) Uani 1 1 d . . . . .
H19 H 1.175606 0.935684 0.526834 0.055 Uiso 1 1 calc R U . . .
C20 C 1.0807(3) 0.8581(3) 0.5378(2) 0.0419(10) Uani 1 1 d . . . . .
C21 C 0.9937(3) 0.8428(3) 0.5624(2) 0.0377(10) Uani 1 1 d . . . . .
H21 H 0.970374 0.796587 0.555970 0.045 Uiso 1 1 calc R U . . .
C22 C 0.7860(3) 0.8478(3) 0.6383(2) 0.0418(10) Uani 1 1 d . . . . .
H22 H 0.733901 0.859350 0.666954 0.050 Uiso 1 1 calc R U . . .
C23 C 0.7874(3) 0.7774(3) 0.6069(2) 0.0387(10) Uani 1 1 d . . . . .
C24 C 0.6890(3) 0.6771(3) 0.6046(2) 0.0403(10) Uani 1 1 d . . . . .
C25 C 0.6843(3) 0.6023(3) 0.6505(2) 0.0450(11) Uani 1 1 d . . . . .
H25 H 0.698001 0.597108 0.693217 0.054 Uiso 1 1 calc R U . . .
C26 C 0.6584(3) 0.5339(3) 0.6321(2) 0.0423(11) Uani 1 1 d . . . . .
H26 H 0.655915 0.482438 0.662192 0.051 Uiso 1 1 calc R U . . .
C27 C 0.6362(3) 0.5429(3) 0.5684(2) 0.0323(9) Uani 1 1 d . . . . .
C28 C 0.6432(3) 0.6199(3) 0.5235(2) 0.0387(10) Uani 1 1 d . . . . .
H28 H 0.629906 0.626069 0.480579 0.046 Uiso 1 1 calc R U . . .
C29 C 0.6695(3) 0.6871(3) 0.5412(2) 0.0412(10) Uani 1 1 d . . . . .
H29 H 0.673872 0.738405 0.510788 0.049 Uiso 1 1 calc R U . . .
C30 C 0.6083(3) 0.4699(3) 0.5489(2) 0.0342(9) Uani 1 1 d . . . . .
C31 C 0.5776(3) 0.3944(3) 0.6017(2) 0.0408(10) Uani 1 1 d . . . . .
H31A H 0.521366 0.382499 0.597377 0.061 Uiso 1 1 calc R U . . .
H31B H 0.574296 0.404259 0.646639 0.061 Uiso 1 1 calc R U . . .
H31C H 0.617584 0.347951 0.594847 0.061 Uiso 1 1 calc R U . . .
C32 C 0.5894(3) 0.4148(3) 0.3979(2) 0.0335(9) Uani 1 1 d . . . . .
C33 C 0.6154(3) 0.4862(3) 0.3484(2) 0.0372(10) Uani 1 1 d . . . . .
H33 H 0.632388 0.530704 0.362232 0.045 Uiso 1 1 calc R U . . .
C34 C 0.6166(3) 0.4925(3) 0.2805(2) 0.0437(11) Uani 1 1 d . . . . .
H34 H 0.632547 0.541017 0.248593 0.052 Uiso 1 1 calc R U . . .
C35 C 0.5932(3) 0.4244(3) 0.2600(2) 0.0411(10) Uani 1 1 d . . . . .
C36 C 0.5675(3) 0.3535(3) 0.3058(2) 0.0360(9) Uani 1 1 d . . . . .
H36 H 0.551444 0.309285 0.290937 0.043 Uiso 1 1 calc R U . . .
C37 C 0.5653(3) 0.3478(3) 0.3750(2) 0.0327(9) Uani 1 1 d . . . . .
C38 C 1.2179(3) 0.7379(3) 0.5987(3) 0.0436(11) Uani 1 1 d . . . . .
C39 C 1.1822(4) 0.6650(3) 0.6359(3) 0.0541(13) Uani 1 1 d . . . . .
H39 H 1.161704 0.630091 0.613797 0.065 Uiso 1 1 calc R U . . .
C40 C 1.1765(4) 0.6434(4) 0.7055(3) 0.0646(16) Uani 1 1 d . . . . .
H40 H 1.151823 0.594136 0.730417 0.078 Uiso 1 1 calc R U . . .
C41 C 1.2078(4) 0.6952(4) 0.7396(3) 0.0586(14) Uani 1 1 d . . . . .
C42 C 1.2450(4) 0.7667(4) 0.7005(3) 0.0584(14) Uani 1 1 d . . . . .
H42 H 1.266896 0.801269 0.721969 0.070 Uiso 1 1 calc R U . . .
C43 C 1.2509(3) 0.7889(3) 0.6303(3) 0.0507(12) Uani 1 1 d . . . . .
H43 H 1.276613 0.837480 0.604922 0.061 Uiso 1 1 calc R U . . .
C44 C 1.1979(5) 0.6712(5) 0.8161(3) 0.085(2) Uani 1 1 d . . . . .
H44A H 1.233014 0.704939 0.830580 0.128 Uiso 1 1 calc R U . . .
H44B H 1.216014 0.613787 0.829152 0.128 Uiso 1 1 calc R U . . .
H44C H 1.138245 0.679718 0.837583 0.128 Uiso 1 1 calc R U . . .
C45 C 0.7539(3) 0.9900(3) 0.7005(2) 0.0395(10) Uani 1 1 d . . . . .
C46 C 0.6972(4) 1.0418(3) 0.6650(3) 0.0527(13) Uani 1 1 d . . . . .
H46 H 0.713814 1.060363 0.617752 0.063 Uiso 1 1 calc R U . . .
C47 C 0.6158(4) 1.0662(4) 0.6990(3) 0.0608(15) Uani 1 1 d . . . . .
H47 H 0.577803 1.099935 0.674550 0.073 Uiso 1 1 calc R U . . .
C48 C 0.5918(3) 1.0404(3) 0.7688(3) 0.0459(11) Uani 1 1 d . . . . .
C49 C 0.6472(3) 0.9889(3) 0.8053(3) 0.0454(11) Uani 1 1 d . . . . .
H49 H 0.630494 0.970967 0.852569 0.054 Uiso 1 1 calc R U . . .
C50 C 0.7285(3) 0.9641(3) 0.7705(3) 0.0463(11) Uani 1 1 d . . . . .
H50 H 0.765967 0.929601 0.794999 0.056 Uiso 1 1 calc R U . . .
C51 C 0.4824(5) 1.0476(4) 0.8692(3) 0.0715(17) Uani 1 1 d . . . . .
H51A H 0.428853 1.078345 0.882138 0.107 Uiso 1 1 calc R U . . .
H51B H 0.525608 1.062310 0.889956 0.107 Uiso 1 1 calc R U . . .
H51C H 0.473840 0.989195 0.884491 0.107 Uiso 1 1 calc R U . . .
C52 C 1.0304(5) 1.6273(4) 0.4793(3) 0.0689(17) Uani 1 1 d . . . . .
H52A H 0.971488 1.645320 0.495529 0.103 Uiso 1 1 calc R U . . .
H52B H 1.034328 1.606398 0.438576 0.103 Uiso 1 1 calc R U . . .
H52C H 1.066857 1.673351 0.468987 0.103 Uiso 1 1 calc R U . . .
S3 S 1.16100(9) 1.42095(9) 0.20634(6) 0.0528(3) Uani 1 1 d . . . . .
S4 S 1.16737(15) 0.77665(14) 0.01592(11) 0.0494(7) Uani 0.598(4) 1 d D . P A 1
S5 S 1.2367(2) 0.8107(2) 0.01345(16) 0.0556(11) Uani 0.402(4) 1 d D . P A 2
O14 O 1.2442(3) 1.4520(2) 0.19765(19) 0.0566(9) Uani 1 1 d . . . . .
O15 O 1.1027(3) 1.4137(3) 0.2701(2) 0.0740(12) Uani 1 1 d . . . . .
O16 O 1.1822(2) 1.3311(2) 0.1889(2) 0.0579(10) Uani 1 1 d . . . . .
O17 O 0.5214(2) 1.0848(3) 0.3125(2) 0.0584(10) Uani 1 1 d . . . . .
O18 O 0.8619(3) 0.8260(3) 0.0418(2) 0.0622(10) Uani 1 1 d . . . . .
O19 O 0.7197(3) 0.8330(3) 0.0868(2) 0.0666(11) Uani 1 1 d . . . . .
O20 O 1.0865(5) 0.7452(4) 0.0177(4) 0.070(2) Uani 0.598(4) 1 d D . P A 1
O21 O 1.244(3) 0.746(2) -0.0238(18) 0.072(7) Uani 0.402(4) 1 d D . P A 2
O22 O 1.2975(6) 0.8729(6) -0.0074(5) 0.063(2) Uani 0.402(4) 1 d D . P A 2
O23 O 1.1549(3) 0.8670(3) -0.0014(2) 0.0709(12) Uani 1 1 d D . . . .
O24 O 0.5726(3) 0.4895(3) -0.20888(18) 0.0612(10) Uani 1 1 d . . . . .
O25 O 0.5609(3) 0.3621(3) -0.2136(2) 0.0733(13) Uani 1 1 d . . . . .
O26 O 0.5358(4) 0.1422(3) -0.0195(2) 0.0985(19) Uani 1 1 d . . . . .
O27 O 0.5328(4) 0.1667(3) 0.0805(2) 0.0825(15) Uani 1 1 d . . . . .
O28 O 1.2442(17) 0.7551(12) -0.0286(11) 0.064(4) Uani 0.598(4) 1 d D . P A 1
N6 N 0.8538(3) 1.0088(3) 0.1727(2) 0.0456(9) Uani 1 1 d . . . . .
N7 N 0.6229(3) 0.5717(3) -0.0598(2) 0.0452(9) Uani 1 1 d . . . . .
N8 N 0.5959(3) 0.5239(3) -0.0969(2) 0.0451(9) Uani 1 1 d . . . . .
H8 H 0.585423 0.545874 -0.136809 0.054 Uiso 1 1 calc R U . . .
N9 N 0.5668(3) 0.4147(3) -0.1816(2) 0.0501(10) Uani 1 1 d . . . . .
N10 N 0.5421(4) 0.1890(3) 0.0176(3) 0.0668(14) Uani 1 1 d . . . . .
C53 C 1.017(2) 1.6643(18) -0.0227(11) 0.088(10) Uani 0.41(3) 1 d . . P B 2
H53A H 1.062854 1.700167 -0.028576 0.132 Uiso 0.41(3) 1 calc R U P B 2
H53B H 0.962032 1.693441 -0.010179 0.132 Uiso 0.41(3) 1 calc R U P B 2
H53C H 1.019130 1.647209 -0.064964 0.132 Uiso 0.41(3) 1 calc R U P B 2
C54 C 0.9656(15) 1.6149(12) 0.0007(10) 0.102(7) Uani 0.59(3) 1 d . . P B 1
H54A H 0.947868 1.669110 0.009930 0.153 Uiso 0.59(3) 1 calc R U P B 1
H54B H 0.915851 1.582272 0.010843 0.153 Uiso 0.59(3) 1 calc R U P B 1
H54C H 0.993098 1.620149 -0.046818 0.153 Uiso 0.59(3) 1 calc R U P B 1
C55 C 1.0280(9) 1.5734(8) 0.0443(6) 0.151(6) Uani 1 1 d . . . . .
C56 C 1.1163(7) 1.5561(6) 0.0291(4) 0.107(3) Uani 1 1 d . . . . .
H56 H 1.148152 1.578187 -0.014317 0.128 Uiso 1 1 calc R U . . .
C57 C 1.1579(5) 1.5066(4) 0.0773(3) 0.0679(17) Uani 1 1 d . . . . .
H57 H 1.217201 1.493901 0.066428 0.081 Uiso 1 1 calc R U . . .
C58 C 1.1092(4) 1.4753(4) 0.1436(3) 0.0586(15) Uani 1 1 d . . . . .
C59 C 1.0213(5) 1.4926(7) 0.1590(4) 0.106(3) Uani 1 1 d . . . . .
H59 H 0.988985 1.471502 0.202434 0.128 Uiso 1 1 calc R U . . .
C60 C 0.9813(7) 1.5422(8) 0.1086(6) 0.141(5) Uani 1 1 d . . . . .
H60 H 0.921846 1.554289 0.118765 0.170 Uiso 1 1 calc R U . . .
C61 C 1.1154(3) 1.2797(3) 0.1923(3) 0.0491(12) Uani 1 1 d . . . . .
C62 C 1.1082(4) 1.2582(4) 0.1327(3) 0.0561(14) Uani 1 1 d . . . . .
H62 H 1.144659 1.280054 0.091330 0.067 Uiso 1 1 calc R U . . .
C63 C 1.0472(4) 1.2043(4) 0.1345(3) 0.0554(13) Uani 1 1 d . . . . .
H63 H 1.041948 1.190503 0.094118 0.066 Uiso 1 1 calc R U . . .
C64 C 0.9925(3) 1.1698(3) 0.1965(3) 0.0468(11) Uani 1 1 d . . . . .
C65 C 0.9989(3) 1.1947(3) 0.2553(2) 0.0462(11) Uani 1 1 d . . . . .
H65 H 0.961339 1.174291 0.296411 0.055 Uiso 1 1 calc R U . . .
C66 C 1.0608(3) 1.2499(3) 0.2541(3) 0.0499(12) Uani 1 1 d . . . . .
H66 H 1.064934 1.265983 0.293875 0.060 Uiso 1 1 calc R U . . .
C67 C 0.9254(3) 1.1134(3) 0.2014(3) 0.0481(12) Uani 1 1 d . . . . .
H67 H 0.874089 1.120385 0.232641 0.058 Uiso 1 1 calc R U . . .
C68 C 0.9272(3) 1.0527(3) 0.1670(3) 0.0447(11) Uani 1 1 d . . . . .
C69 C 0.9969(3) 1.0140(3) 0.1215(2) 0.0445(11) Uani 1 1 d . . . . .
C70 C 1.0853(3) 1.0247(3) 0.1025(3) 0.0508(12) Uani 1 1 d . . . . .
H70 H 1.109352 1.064870 0.116845 0.061 Uiso 1 1 calc R U . . .
C71 C 1.1372(3) 0.9751(4) 0.0622(3) 0.0515(12) Uani 1 1 d . . . . .
H71 H 1.196582 0.981588 0.048842 0.062 Uiso 1 1 calc R U . . .
C72 C 1.0998(3) 0.9153(3) 0.0418(2) 0.0489(12) Uani 1 1 d . . . . .
C73 C 1.0127(3) 0.9026(3) 0.0597(3) 0.0476(12) Uani 1 1 d . . . . .
H73 H 0.989388 0.861988 0.045345 0.057 Uiso 1 1 calc R U . . .
C74 C 0.9609(3) 0.9532(3) 0.1001(2) 0.0445(11) Uani 1 1 d . . . . .
C75 C 0.8676(3) 0.9516(3) 0.1312(2) 0.0446(11) Uani 1 1 d . . . . .
C76 C 0.7688(3) 1.0299(3) 0.2091(2) 0.0438(11) Uani 1 1 d . . . . .
C77 C 0.7389(4) 0.9910(3) 0.2762(3) 0.0508(12) Uani 1 1 d . . . . .
H77 H 0.774438 0.951615 0.298991 0.061 Uiso 1 1 calc R U . . .
C78 C 0.6558(4) 1.0105(3) 0.3098(3) 0.0535(13) Uani 1 1 d . . . . .
H78 H 0.635472 0.984263 0.355098 0.064 Uiso 1 1 calc R U . . .
C79 C 0.6030(3) 1.0695(3) 0.2754(2) 0.0436(11) Uani 1 1 d . . . . .
C80 C 0.6323(3) 1.1086(4) 0.2093(3) 0.0520(12) Uani 1 1 d . . . . .
H80 H 0.596878 1.148007 0.186403 0.062 Uiso 1 1 calc R U . . .
C81 C 0.7159(4) 1.0889(4) 0.1763(3) 0.0576(14) Uani 1 1 d . . . . .
H81 H 0.736524 1.116095 0.131248 0.069 Uiso 1 1 calc R U . . .
C82 C 0.4675(4) 1.1452(4) 0.2787(3) 0.0659(16) Uani 1 1 d . . . . .
H82A H 0.452874 1.125293 0.242297 0.099 Uiso 1 1 calc R U . . .
H82B H 0.497318 1.195600 0.260011 0.099 Uiso 1 1 calc R U . . .
H82C H 0.415456 1.155724 0.310763 0.099 Uiso 1 1 calc R U . . .
C83 C 0.8021(3) 0.9088(3) 0.1257(3) 0.0480(12) Uani 1 1 d . . . . .
H83 H 0.749180 0.916403 0.154825 0.058 Uiso 1 1 calc R U . . .
C84 C 0.8036(3) 0.8533(3) 0.0807(3) 0.0471(11) Uani 1 1 d . . . . .
C85 C 0.7049(4) 0.7867(4) 0.0421(3) 0.0546(13) Uani 1 1 d . . . . .
C86 C 0.6981(4) 0.7015(4) 0.0636(3) 0.0587(14) Uani 1 1 d . . . . .
H86 H 0.708093 0.674362 0.106450 0.070 Uiso 1 1 calc R U . . .
C87 C 0.6764(4) 0.6576(3) 0.0211(3) 0.0523(13) Uani 1 1 d . . . . .
H87 H 0.673127 0.600317 0.035120 0.063 Uiso 1 1 calc R U . . .
C88 C 0.6593(3) 0.6970(3) -0.0428(3) 0.0479(12) Uani 1 1 d . . . . .
C89 C 0.6680(5) 0.7823(4) -0.0639(3) 0.0695(18) Uani 1 1 d . . . . .
H89 H 0.658710 0.809721 -0.106943 0.083 Uiso 1 1 calc R U . . .
C90 C 0.6905(4) 0.8268(4) -0.0211(4) 0.0710(18) Uani 1 1 d . . . . .
H90 H 0.695719 0.883858 -0.035364 0.085 Uiso 1 1 calc R U . . .
C91 C 0.6315(3) 0.6492(3) -0.0867(3) 0.0471(11) Uani 1 1 d . . . . .
C92 C 0.6118(4) 0.6929(3) -0.1546(3) 0.0577(14) Uani 1 1 d . . . . .
H92A H 0.664791 0.700124 -0.188480 0.087 Uiso 1 1 calc R U . . .
H92B H 0.583523 0.746266 -0.150931 0.087 Uiso 1 1 calc R U . . .
H92C H 0.574480 0.660365 -0.168060 0.087 Uiso 1 1 calc R U . . .
C93 C 0.5858(3) 0.4420(3) -0.0704(2) 0.0398(10) Uani 1 1 d . . . . .
C94 C 0.5920(3) 0.4077(3) -0.0026(2) 0.0421(11) Uani 1 1 d . . . . .
H94 H 0.605974 0.441275 0.023728 0.051 Uiso 1 1 calc R U . . .
C95 C 0.5779(3) 0.3264(3) 0.0257(2) 0.0464(12) Uani 1 1 d . . . . .
H95 H 0.581978 0.304884 0.071109 0.056 Uiso 1 1 calc R U . . .
C96 C 0.5573(4) 0.2750(3) -0.0135(2) 0.0448(11) Uani 1 1 d . . . . .
C97 C 0.5545(3) 0.3037(3) -0.0807(2) 0.0433(11) Uani 1 1 d . . . . .
H97 H 0.543458 0.268451 -0.106984 0.052 Uiso 1 1 calc R U . . .
C98 C 0.5685(3) 0.3876(3) -0.1094(2) 0.0423(11) Uani 1 1 d . . . . .
C99 C 1.1947(7) 0.7600(5) 0.1023(4) 0.100(3) Uani 1 1 d D . . . .
C100 C 1.2529(5) 0.7986(6) 0.1191(5) 0.117(4) Uani 1 1 d . . . . .
H100 H 1.287940 0.836342 0.086110 0.141 Uiso 1 1 calc R U . . .
C101 C 1.2611(5) 0.7809(5) 0.1905(5) 0.099(3) Uani 1 1 d . . . . .
H101 H 1.298856 0.809289 0.204846 0.118 Uiso 1 1 calc R U . . .
C102 C 1.2105(6) 0.7201(5) 0.2368(3) 0.083(2) Uani 1 1 d . . . . .
C103 C 1.1552(6) 0.6823(5) 0.2119(4) 0.097(3) Uani 1 1 d . . . . .
H103 H 1.121127 0.641234 0.241676 0.116 Uiso 1 1 calc R U . . .
C104 C 1.1489(8) 0.7031(5) 0.1454(4) 0.114(3) Uani 1 1 d . . . . .
H104 H 1.110783 0.675952 0.130352 0.137 Uiso 1 1 calc R U . . .
C105 C 1.2130(8) 0.6966(7) 0.3113(4) 0.157(6) Uani 1 1 d . . . . .
H10A H 1.267336 0.710621 0.317841 0.236 Uiso 1 1 calc R U . . .
H10B H 1.206721 0.637878 0.327369 0.236 Uiso 1 1 calc R U . . .
H10C H 1.166462 0.726094 0.336600 0.236 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
Cl1 C1S 1.749(6) . ?
Cl2 C1S 1.761(6) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
Cl3 C2S 1.764(11) . ?
Cl4 C2S 1.738(10) . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?
S1 O1 1.417(5) . ?
S1 O2 1.410(4) . ?
S1 O3 1.596(4) . ?
S1 C1 1.749(6) . ?
S2 O5 1.607(4) . ?
S2 O6 1.411(4) . ?
S2 O7 1.407(4) . ?
S2 C38 1.742(5) . ?
O3 C7 1.424(5) . ?
O4 C48 1.372(6) . ?
O4 C51 1.405(7) . ?
O5 C20 1.412(6) . ?
O8 C23 1.203(6) . ?
O9 C23 1.377(6) . ?
O9 C24 1.421(5) . ?
O10 N4 1.227(6) . ?
O11 N4 1.234(6) . ?
O12 N5 1.233(5) . ?
O13 N5 1.242(5) . ?
N1 C14 1.407(6) . ?
N1 C17 1.386(6) . ?
N1 C45 1.428(6) . ?
N2 N3 1.373(5) . ?
N2 C30 1.294(5) . ?
N3 H3 0.8600 . ?
N3 C32 1.364(5) . ?
N4 C35 1.457(6) . ?
N5 C37 1.439(5) . ?
C1 C2 1.395(7) . ?
C1 C6 1.392(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(8) . ?
C3 H3A 0.9300 . ?
C3 C4 1.387(8) . ?
C4 C5 1.386(8) . ?
C4 C52 1.503(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.381(7) . ?
C7 C12 1.371(7) . ?
C8 H8A 0.9300 . ?
C8 C9 1.363(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.395(7) . ?
C10 C11 1.394(7) . ?
C10 C13 1.472(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.341(7) . ?
C14 C15 1.481(7) . ?
C15 C16 1.393(6) . ?
C15 C18 1.402(7) . ?
C16 C17 1.479(7) . ?
C16 C21 1.392(6) . ?
C17 C22 1.359(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(7) . ?
C20 C21 1.386(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.449(6) . ?
C24 C25 1.372(7) . ?
C24 C29 1.370(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.396(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.396(6) . ?
C27 C28 1.389(6) . ?
C27 C30 1.491(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.375(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.496(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.399(6) . ?
C32 C37 1.414(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.366(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.397(6) . ?
C35 C36 1.360(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.392(6) . ?
C38 C39 1.374(7) . ?
C38 C43 1.377(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.373(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.408(9) . ?
C41 C42 1.374(9) . ?
C41 C44 1.501(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.384(8) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.387(7) . ?
C45 C50 1.376(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.391(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.370(8) . ?
C48 C49 1.380(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.397(7) . ?
C50 H50 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
S3 O14 1.424(4) . ?
S3 O15 1.408(4) . ?
S3 O16 1.594(4) . ?
S3 C58 1.711(6) . ?
S4 O20 1.422(7) . ?
S4 O23 1.459(5) . ?
S4 O28 1.416(19) . ?
S4 C99 1.866(9) . ?
S5 O21 1.427(19) . ?
S5 O22 1.411(11) . ?
S5 O23 1.563(5) . ?
S5 C99 1.824(8) . ?
O16 C61 1.405(6) . ?
O17 C79 1.377(6) . ?
O17 C82 1.409(7) . ?
O18 C84 1.200(6) . ?
O19 C84 1.377(6) . ?
O19 C85 1.390(6) . ?
O23 C72 1.422(6) . ?
O24 N9 1.241(6) . ?
O25 N9 1.224(5) . ?
O26 N10 1.226(6) . ?
O27 N10 1.234(6) . ?
N6 C68 1.402(6) . ?
N6 C75 1.380(6) . ?
N6 C76 1.438(6) . ?
N7 N8 1.369(5) . ?
N7 C91 1.283(6) . ?
N8 H8 0.8600 . ?
N8 C93 1.353(6) . ?
N9 C98 1.450(6) . ?
N10 C96 1.443(6) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 C55 1.81(3) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C54 C55 1.491(15) . ?
C55 C56 1.380(15) . ?
C55 C60 1.370(17) . ?
C56 H56 0.9300 . ?
C56 C57 1.376(10) . ?
C57 H57 0.9300 . ?
C57 C58 1.414(9) . ?
C58 C59 1.373(9) . ?
C59 H59 0.9300 . ?
C59 C60 1.394(13) . ?
C60 H60 0.9300 . ?
C61 C62 1.378(7) . ?
C61 C66 1.381(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.370(8) . ?
C63 H63 0.9300 . ?
C63 C64 1.401(7) . ?
C64 C65 1.384(7) . ?
C64 C67 1.459(7) . ?
C65 H65 0.9300 . ?
C65 C66 1.400(7) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C67 C68 1.348(7) . ?
C68 C69 1.471(7) . ?
C69 C70 1.387(7) . ?
C69 C74 1.402(7) . ?
C70 H70 0.9300 . ?
C70 C71 1.378(7) . ?
C71 H71 0.9300 . ?
C71 C72 1.387(8) . ?
C72 C73 1.372(7) . ?
C73 H73 0.9300 . ?
C73 C74 1.389(7) . ?
C74 C75 1.474(7) . ?
C75 C83 1.353(7) . ?
C76 C77 1.376(7) . ?
C76 C81 1.375(7) . ?
C77 H77 0.9300 . ?
C77 C78 1.386(8) . ?
C78 H78 0.9300 . ?
C78 C79 1.390(8) . ?
C79 C80 1.359(7) . ?
C80 H80 0.9300 . ?
C80 C81 1.389(8) . ?
C81 H81 0.9300 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83 0.9300 . ?
C83 C84 1.438(7) . ?
C85 C86 1.387(8) . ?
C85 C90 1.370(9) . ?
C86 H86 0.9300 . ?
C86 C87 1.369(7) . ?
C87 H87 0.9300 . ?
C87 C88 1.394(7) . ?
C88 C89 1.392(7) . ?
C88 C91 1.482(7) . ?
C89 H89 0.9300 . ?
C89 C90 1.386(8) . ?
C90 H90 0.9300 . ?
C91 C92 1.499(7) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 C94 1.395(6) . ?
C93 C98 1.413(6) . ?
C94 H94 0.9300 . ?
C94 C95 1.359(7) . ?
C95 H95 0.9300 . ?
C95 C96 1.400(6) . ?
C96 C97 1.359(7) . ?
C97 H97 0.9300 . ?
C97 C98 1.399(7) . ?
C99 C100 1.321(13) . ?
C99 C104 1.291(12) . ?
C100 H100 0.9300 . ?
C100 C101 1.456(14) . ?
C101 H101 0.9300 . ?
C101 C102 1.393(11) . ?
C102 C103 1.370(12) . ?
C102 C105 1.494(10) . ?
C103 H103 0.9300 . ?
C103 C104 1.350(11) . ?
C104 H104 0.9300 . ?
C105 H10A 0.9600 . ?
C105 H10B 0.9600 . ?
C105 H10C 0.9600 . ?

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
Cl1 C1S Cl2 111.1(3) . . ?
Cl1 C1S H1SA 109.4 . . ?
Cl1 C1S H1SB 109.4 . . ?
Cl2 C1S H1SA 109.4 . . ?
Cl2 C1S H1SB 109.4 . . ?
H1SA C1S H1SB 108.0 . . ?
Cl3 C2S H2SA 108.9 . . ?
Cl3 C2S H2SB 108.9 . . ?
Cl4 C2S Cl3 113.5(5) . . ?
Cl4 C2S H2SA 108.9 . . ?
Cl4 C2S H2SB 108.9 . . ?
H2SA C2S H2SB 107.7 . . ?
O1 S1 O3 110.5(2) . . ?
O1 S1 C1 108.7(3) . . ?
O2 S1 O1 119.8(3) . . ?
O2 S1 O3 101.9(3) . . ?
O2 S1 C1 109.8(3) . . ?
O3 S1 C1 105.1(2) . . ?
O5 S2 C38 103.7(2) . . ?
O6 S2 O5 108.4(2) . . ?
O6 S2 C38 108.3(2) . . ?
O7 S2 O5 102.9(2) . . ?
O7 S2 O6 120.8(2) . . ?
O7 S2 C38 111.2(2) . . ?
C7 O3 S1 120.6(3) . . ?
C48 O4 C51 119.0(5) . . ?
C20 O5 S2 122.9(3) . . ?
C23 O9 C24 118.7(4) . . ?
C14 N1 C45 123.1(4) . . ?
C17 N1 C14 113.4(4) . . ?
C17 N1 C45 123.3(4) . . ?
C30 N2 N3 114.8(4) . . ?
N2 N3 H3 120.6 . . ?
C32 N3 N2 118.8(4) . . ?
C32 N3 H3 120.6 . . ?
O10 N4 O11 123.5(4) . . ?
O10 N4 C35 118.9(4) . . ?
O11 N4 C35 117.6(4) . . ?
O12 N5 O13 121.7(4) . . ?
O12 N5 C37 118.8(4) . . ?
O13 N5 C37 119.5(3) . . ?
C2 C1 S1 120.6(4) . . ?
C6 C1 S1 119.2(4) . . ?
C6 C1 C2 120.0(5) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3A 119.4 . . ?
C2 C3 C4 121.2(5) . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 C52 120.2(6) . . ?
C5 C4 C3 118.2(6) . . ?
C5 C4 C52 121.5(6) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.9(5) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 H6 120.6 . . ?
C5 C6 C1 118.8(5) . . ?
C5 C6 H6 120.6 . . ?
C8 C7 O3 119.9(4) . . ?
C12 C7 O3 117.9(4) . . ?
C12 C7 C8 122.1(4) . . ?
C7 C8 H8A 120.8 . . ?
C9 C8 C7 118.5(5) . . ?
C9 C8 H8A 120.8 . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.2(5) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C13 118.4(5) . . ?
C11 C10 C9 117.1(4) . . ?
C11 C10 C13 124.4(5) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(5) . . ?
C12 C11 H11 119.1 . . ?
C7 C12 C11 118.2(5) . . ?
C7 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C10 C13 H13 114.8 . . ?
C14 C13 C10 130.5(5) . . ?
C14 C13 H13 114.8 . . ?
N1 C14 C15 104.5(4) . . ?
C13 C14 N1 121.1(5) . . ?
C13 C14 C15 134.2(5) . . ?
C16 C15 C14 108.3(4) . . ?
C16 C15 C18 119.9(4) . . ?
C18 C15 C14 131.5(4) . . ?
C15 C16 C17 108.7(4) . . ?
C21 C16 C15 121.4(4) . . ?
C21 C16 C17 129.8(4) . . ?
N1 C17 C16 104.9(4) . . ?
C22 C17 N1 121.1(4) . . ?
C22 C17 C16 133.9(4) . . ?
C15 C18 H18 120.4 . . ?
C19 C18 C15 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(5) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 O5 122.9(4) . . ?
C19 C20 C21 123.1(5) . . ?
C21 C20 O5 114.0(4) . . ?
C16 C21 H21 121.6 . . ?
C20 C21 C16 116.8(4) . . ?
C20 C21 H21 121.6 . . ?
C17 C22 H22 115.6 . . ?
C17 C22 C23 128.8(5) . . ?
C23 C22 H22 115.6 . . ?
O8 C23 O9 122.2(4) . . ?
O8 C23 C22 131.0(4) . . ?
O9 C23 C22 106.8(4) . . ?
C25 C24 O9 117.6(4) . . ?
C29 C24 O9 119.7(4) . . ?
C29 C24 C25 122.3(4) . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.8(4) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(4) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C30 119.9(4) . . ?
C28 C27 C26 118.7(4) . . ?
C28 C27 C30 121.3(4) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.4(4) . . ?
C29 C28 H28 119.3 . . ?
C24 C29 C28 118.7(4) . . ?
C24 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
N2 C30 C27 114.5(4) . . ?
N2 C30 C31 124.1(4) . . ?
C27 C30 C31 121.4(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C33 120.5(4) . . ?
N3 C32 C37 122.0(4) . . ?
C33 C32 C37 117.6(4) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 122.0(4) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.6(4) . . ?
C35 C34 H34 120.7 . . ?
C34 C35 N4 119.3(4) . . ?
C36 C35 N4 118.7(4) . . ?
C36 C35 C34 122.0(4) . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.2(4) . . ?
C37 C36 H36 120.4 . . ?
C32 C37 N5 122.7(4) . . ?
C36 C37 N5 116.6(4) . . ?
C36 C37 C32 120.7(4) . . ?
C39 C38 S2 119.9(4) . . ?
C39 C38 C43 120.6(5) . . ?
C43 C38 S2 119.5(4) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.1(5) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.7(6) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C44 119.3(6) . . ?
C42 C41 C40 117.5(5) . . ?
C42 C41 C44 123.2(6) . . ?
C41 C42 H42 118.9 . . ?
C41 C42 C43 122.2(5) . . ?
C43 C42 H42 118.9 . . ?
C38 C43 C42 118.9(5) . . ?
C38 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N1 119.0(4) . . ?
C50 C45 N1 122.4(4) . . ?
C50 C45 C46 118.6(5) . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.9(5) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.7(5) . . ?
C48 C47 H47 120.1 . . ?
O4 C48 C49 124.1(5) . . ?
C47 C48 O4 115.3(5) . . ?
C47 C48 C49 120.5(5) . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.3(5) . . ?
C50 C49 H49 120.3 . . ?
C45 C50 C49 121.0(5) . . ?
C45 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
O4 C51 H51A 109.5 . . ?
O4 C51 H51B 109.5 . . ?
O4 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C4 C52 H52A 109.5 . . ?
C4 C52 H52B 109.5 . . ?
C4 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O14 S3 O16 103.8(2) . . ?
O14 S3 C58 110.4(3) . . ?
O15 S3 O14 119.8(3) . . ?
O15 S3 O16 108.8(3) . . ?
O15 S3 C58 108.6(3) . . ?
O16 S3 C58 104.2(2) . . ?
O20 S4 O23 105.9(4) . . ?
O20 S4 C99 113.3(5) . . ?
O23 S4 C99 101.4(3) . . ?
O28 S4 O20 121.5(10) . . ?
O28 S4 O23 106.7(9) . . ?
O28 S4 C99 106.0(12) . . ?
O21 S5 O23 106.2(18) . . ?
O21 S5 C99 104.2(16) . . ?
O22 S5 O21 120.1(17) . . ?
O22 S5 O23 98.1(5) . . ?
O22 S5 C99 124.8(6) . . ?
O23 S5 C99 99.3(4) . . ?
C61 O16 S3 120.9(3) . . ?
C79 O17 C82 116.6(4) . . ?
C84 O19 C85 117.4(4) . . ?
C72 O23 S4 124.4(4) . . ?
C72 O23 S5 127.5(4) . . ?
C68 N6 C76 123.6(4) . . ?
C75 N6 C68 113.5(4) . . ?
C75 N6 C76 122.1(4) . . ?
C91 N7 N8 117.7(4) . . ?
N7 N8 H8 120.2 . . ?
C93 N8 N7 119.6(4) . . ?
C93 N8 H8 120.2 . . ?
O24 N9 C98 119.2(4) . . ?
O25 N9 O24 122.6(4) . . ?
O25 N9 C98 118.2(4) . . ?
O26 N10 O27 123.1(5) . . ?
O26 N10 C96 118.3(5) . . ?
O27 N10 C96 118.5(4) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C53 H53A 109.5 . . ?
C55 C53 H53B 109.5 . . ?
C55 C53 H53C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
C56 C55 C53 100.8(14) . . ?
C56 C55 C54 132.0(14) . . ?
C60 C55 C53 135.3(12) . . ?
C60 C55 C54 108.0(14) . . ?
C60 C55 C56 119.7(8) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 C55 120.8(9) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 120.5 . . ?
C56 C57 C58 119.0(8) . . ?
C58 C57 H57 120.5 . . ?
C57 C58 S3 119.7(5) . . ?
C59 C58 S3 119.8(6) . . ?
C59 C58 C57 120.3(7) . . ?
C58 C59 H59 120.5 . . ?
C58 C59 C60 119.0(9) . . ?
C60 C59 H59 120.5 . . ?
C55 C60 C59 121.2(9) . . ?
C55 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C62 C61 O16 117.9(5) . . ?
C62 C61 C66 121.4(5) . . ?
C66 C61 O16 120.6(5) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.7(5) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 119.5 . . ?
C62 C63 C64 121.0(5) . . ?
C64 C63 H63 119.5 . . ?
C63 C64 C67 123.3(5) . . ?
C65 C64 C63 118.2(5) . . ?
C65 C64 C67 118.3(5) . . ?
C64 C65 H65 119.3 . . ?
C64 C65 C66 121.4(5) . . ?
C66 C65 H65 119.3 . . ?
C61 C66 C65 118.2(5) . . ?
C61 C66 H66 120.9 . . ?
C65 C66 H66 120.9 . . ?
C64 C67 H67 115.5 . . ?
C68 C67 C64 129.1(5) . . ?
C68 C67 H67 115.5 . . ?
N6 C68 C69 104.8(4) . . ?
C67 C68 N6 122.2(5) . . ?
C67 C68 C69 133.0(5) . . ?
C70 C69 C68 131.7(5) . . ?
C70 C69 C74 120.3(5) . . ?
C74 C69 C68 107.9(4) . . ?
C69 C70 H70 120.4 . . ?
C71 C70 C69 119.3(5) . . ?
C71 C70 H70 120.4 . . ?
C70 C71 H71 120.4 . . ?
C70 C71 C72 119.2(5) . . ?
C72 C71 H71 120.4 . . ?
C71 C72 O23 117.7(5) . . ?
C73 C72 O23 119.0(5) . . ?
C73 C72 C71 123.3(5) . . ?
C72 C73 H73 121.4 . . ?
C72 C73 C74 117.1(5) . . ?
C74 C73 H73 121.4 . . ?
C69 C74 C75 108.8(4) . . ?
C73 C74 C69 120.8(5) . . ?
C73 C74 C75 130.2(5) . . ?
N6 C75 C74 104.7(4) . . ?
C83 C75 N6 121.6(5) . . ?
C83 C75 C74 133.7(5) . . ?
C77 C76 N6 120.8(5) . . ?
C81 C76 N6 119.8(5) . . ?
C81 C76 C77 119.4(5) . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C78 120.0(5) . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 120.1 . . ?
C77 C78 C79 119.8(5) . . ?
C79 C78 H78 120.1 . . ?
O17 C79 C78 115.9(4) . . ?
C80 C79 O17 123.5(5) . . ?
C80 C79 C78 120.6(5) . . ?
C79 C80 H80 120.4 . . ?
C79 C80 C81 119.1(5) . . ?
C81 C80 H80 120.4 . . ?
C76 C81 C80 121.2(5) . . ?
C76 C81 H81 119.4 . . ?
C80 C81 H81 119.4 . . ?
O17 C82 H82A 109.5 . . ?
O17 C82 H82B 109.5 . . ?
O17 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C75 C83 H83 115.7 . . ?
C75 C83 C84 128.6(5) . . ?
C84 C83 H83 115.7 . . ?
O18 C84 O19 120.5(5) . . ?
O18 C84 C83 131.7(5) . . ?
O19 C84 C83 107.9(4) . . ?
C86 C85 O19 119.9(5) . . ?
C90 C85 O19 119.4(5) . . ?
C90 C85 C86 120.5(5) . . ?
C85 C86 H86 120.3 . . ?
C87 C86 C85 119.3(5) . . ?
C87 C86 H86 120.3 . . ?
C86 C87 H87 119.3 . . ?
C86 C87 C88 121.5(5) . . ?
C88 C87 H87 119.3 . . ?
C87 C88 C91 120.8(5) . . ?
C89 C88 C87 118.2(5) . . ?
C89 C88 C91 121.0(5) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 C88 120.3(6) . . ?
C90 C89 H89 119.8 . . ?
C85 C90 C89 120.1(5) . . ?
C85 C90 H90 119.9 . . ?
C89 C90 H90 119.9 . . ?
N7 C91 C88 114.5(4) . . ?
N7 C91 C92 125.5(5) . . ?
C88 C91 C92 119.9(4) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N8 C93 C94 120.7(4) . . ?
N8 C93 C98 122.1(4) . . ?
C94 C93 C98 117.1(4) . . ?
C93 C94 H94 119.3 . . ?
C95 C94 C93 121.5(4) . . ?
C95 C94 H94 119.3 . . ?
C94 C95 H95 120.1 . . ?
C94 C95 C96 119.9(4) . . ?
C96 C95 H95 120.1 . . ?
C95 C96 N10 119.1(4) . . ?
C97 C96 N10 119.4(4) . . ?
C97 C96 C95 121.5(5) . . ?
C96 C97 H97 120.9 . . ?
C96 C97 C98 118.2(4) . . ?
C98 C97 H97 120.9 . . ?
C93 C98 N9 122.2(4) . . ?
C97 C98 N9 116.0(4) . . ?
C97 C98 C93 121.8(4) . . ?
C100 C99 S4 126.6(7) . . ?
C100 C99 S5 87.1(7) . . ?
C104 C99 S4 110.6(9) . . ?
C104 C99 S5 149.0(9) . . ?
C104 C99 C100 122.8(9) . . ?
C99 C100 H100 120.7 . . ?
C99 C100 C101 118.5(7) . . ?
C101 C100 H100 120.7 . . ?
C100 C101 H101 121.0 . . ?
C102 C101 C100 118.0(9) . . ?
C102 C101 H101 121.0 . . ?
C101 C102 C105 123.0(10) . . ?
C103 C102 C101 117.4(7) . . ?
C103 C102 C105 119.6(9) . . ?
C102 C103 H103 119.1 . . ?
C104 C103 C102 121.8(8) . . ?
C104 C103 H103 119.1 . . ?
C99 C104 C103 121.3(10) . . ?
C99 C104 H104 119.3 . . ?
C103 C104 H104 119.3 . . ?
C102 C105 H10A 109.5 . . ?
C102 C105 H10B 109.5 . . ?
C102 C105 H10C 109.5 . . ?
H10A C105 H10B 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 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
S1 O3 C7 C8 -65.5(6) . . . . ?
S1 O3 C7 C12 117.4(4) . . . . ?
S1 C1 C2 C3 175.3(4) . . . . ?
S1 C1 C6 C5 -176.1(4) . . . . ?
S2 O5 C20 C19 41.1(6) . . . . ?
S2 O5 C20 C21 -140.4(4) . . . . ?
S2 C38 C39 C40 179.8(5) . . . . ?
S2 C38 C43 C42 -179.8(4) . . . . ?
O1 S1 O3 C7 42.3(5) . . . . ?
O1 S1 C1 C2 2.9(5) . . . . ?
O1 S1 C1 C6 179.0(4) . . . . ?
O2 S1 O3 C7 170.7(4) . . . . ?
O2 S1 C1 C2 -129.9(5) . . . . ?
O2 S1 C1 C6 46.2(5) . . . . ?
O3 S1 C1 C2 121.2(4) . . . . ?
O3 S1 C1 C6 -62.7(5) . . . . ?
O3 C7 C8 C9 -176.8(4) . . . . ?
O3 C7 C12 C11 175.3(4) . . . . ?
O4 C48 C49 C50 178.3(5) . . . . ?
O5 S2 C38 C39 77.7(5) . . . . ?
O5 S2 C38 C43 -104.4(4) . . . . ?
O5 C20 C21 C16 -179.5(4) . . . . ?
O6 S2 O5 C20 -65.3(4) . . . . ?
O6 S2 C38 C39 -167.2(4) . . . . ?
O6 S2 C38 C43 10.7(5) . . . . ?
O7 S2 O5 C20 165.7(3) . . . . ?
O7 S2 C38 C39 -32.3(5) . . . . ?
O7 S2 C38 C43 145.6(4) . . . . ?
O9 C24 C25 C26 172.8(4) . . . . ?
O9 C24 C29 C28 -172.0(4) . . . . ?
O10 N4 C35 C34 0.8(8) . . . . ?
O10 N4 C35 C36 -178.3(5) . . . . ?
O11 N4 C35 C34 179.3(5) . . . . ?
O11 N4 C35 C36 0.2(7) . . . . ?
O12 N5 C37 C32 178.5(4) . . . . ?
O12 N5 C37 C36 -2.3(6) . . . . ?
O13 N5 C37 C32 -2.8(6) . . . . ?
O13 N5 C37 C36 176.4(4) . . . . ?
N1 C14 C15 C16 -1.7(5) . . . . ?
N1 C14 C15 C18 -175.9(5) . . . . ?
N1 C17 C22 C23 177.4(5) . . . . ?
N1 C45 C46 C47 179.6(5) . . . . ?
N1 C45 C50 C49 179.8(4) . . . . ?
N2 N3 C32 C33 -0.3(6) . . . . ?
N2 N3 C32 C37 179.2(4) . . . . ?
N3 N2 C30 C27 179.7(4) . . . . ?
N3 N2 C30 C31 -0.1(6) . . . . ?
N3 C32 C33 C34 -179.4(4) . . . . ?
N3 C32 C37 N5 -0.6(7) . . . . ?
N3 C32 C37 C36 -179.8(4) . . . . ?
N4 C35 C36 C37 178.1(4) . . . . ?
C1 S1 O3 C7 -74.8(4) . . . . ?
C1 C2 C3 C4 0.7(8) . . . . ?
C2 C1 C6 C5 -0.1(8) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C2 C3 C4 C52 -177.5(5) . . . . ?
C3 C4 C5 C6 -0.9(8) . . . . ?
C4 C5 C6 C1 0.9(9) . . . . ?
C6 C1 C2 C3 -0.7(8) . . . . ?
C7 C8 C9 C10 2.3(8) . . . . ?
C8 C7 C12 C11 -1.8(8) . . . . ?
C8 C9 C10 C11 -3.2(8) . . . . ?
C8 C9 C10 C13 179.8(5) . . . . ?
C9 C10 C11 C12 1.6(7) . . . . ?
C9 C10 C13 C14 -135.4(6) . . . . ?
C10 C11 C12 C7 0.8(8) . . . . ?
C10 C13 C14 N1 178.7(5) . . . . ?
C10 C13 C14 C15 3.9(10) . . . . ?
C11 C10 C13 C14 47.9(8) . . . . ?
C12 C7 C8 C9 0.3(8) . . . . ?
C13 C10 C11 C12 178.4(5) . . . . ?
C13 C14 C15 C16 173.6(6) . . . . ?
C13 C14 C15 C18 -0.5(10) . . . . ?
C14 N1 C17 C16 1.8(5) . . . . ?
C14 N1 C17 C22 179.3(4) . . . . ?
C14 N1 C45 C46 89.7(6) . . . . ?
C14 N1 C45 C50 -89.8(6) . . . . ?
C14 C15 C16 C17 2.8(5) . . . . ?
C14 C15 C16 C21 -174.1(4) . . . . ?
C14 C15 C18 C19 174.2(5) . . . . ?
C15 C16 C17 N1 -2.8(5) . . . . ?
C15 C16 C17 C22 -179.9(5) . . . . ?
C15 C16 C21 C20 -0.7(7) . . . . ?
C15 C18 C19 C20 -2.1(7) . . . . ?
C16 C15 C18 C19 0.6(7) . . . . ?
C16 C17 C22 C23 -5.9(9) . . . . ?
C17 N1 C14 C13 -176.2(5) . . . . ?
C17 N1 C14 C15 -0.1(5) . . . . ?
C17 N1 C45 C46 -85.3(6) . . . . ?
C17 N1 C45 C50 95.1(6) . . . . ?
C17 C16 C21 C20 -176.9(4) . . . . ?
C17 C22 C23 O8 2.2(9) . . . . ?
C17 C22 C23 O9 -177.7(5) . . . . ?
C18 C15 C16 C17 177.8(4) . . . . ?
C18 C15 C16 C21 0.8(7) . . . . ?
C18 C19 C20 O5 -179.2(4) . . . . ?
C18 C19 C20 C21 2.3(8) . . . . ?
C19 C20 C21 C16 -0.9(7) . . . . ?
C21 C16 C17 N1 173.8(5) . . . . ?
C21 C16 C17 C22 -3.3(9) . . . . ?
C23 O9 C24 C25 103.7(5) . . . . ?
C23 O9 C24 C29 -83.2(6) . . . . ?
C24 O9 C23 O8 1.0(7) . . . . ?
C24 O9 C23 C22 -179.2(4) . . . . ?
C24 C25 C26 C27 -1.3(7) . . . . ?
C25 C24 C29 C28 0.7(7) . . . . ?
C25 C26 C27 C28 2.1(7) . . . . ?
C25 C26 C27 C30 -179.8(4) . . . . ?
C26 C27 C28 C29 -1.5(7) . . . . ?
C26 C27 C30 N2 -161.1(4) . . . . ?
C26 C27 C30 C31 18.7(7) . . . . ?
C27 C28 C29 C24 0.1(7) . . . . ?
C28 C27 C30 N2 17.0(6) . . . . ?
C28 C27 C30 C31 -163.3(4) . . . . ?
C29 C24 C25 C26 -0.1(8) . . . . ?
C30 N2 N3 C32 178.4(4) . . . . ?
C30 C27 C28 C29 -179.6(4) . . . . ?
C32 C33 C34 C35 -1.8(8) . . . . ?
C33 C32 C37 N5 179.0(4) . . . . ?
C33 C32 C37 C36 -0.2(7) . . . . ?
C33 C34 C35 N4 -177.4(5) . . . . ?
C33 C34 C35 C36 1.7(8) . . . . ?
C34 C35 C36 C37 -0.9(7) . . . . ?
C35 C36 C37 N5 -179.1(4) . . . . ?
C35 C36 C37 C32 0.2(7) . . . . ?
C37 C32 C33 C34 1.1(7) . . . . ?
C38 S2 O5 C20 49.7(4) . . . . ?
C38 C39 C40 C41 -0.5(9) . . . . ?
C39 C38 C43 C42 -1.9(8) . . . . ?
C39 C40 C41 C42 -1.0(9) . . . . ?
C39 C40 C41 C44 177.9(6) . . . . ?
C40 C41 C42 C43 1.0(8) . . . . ?
C41 C42 C43 C38 0.4(8) . . . . ?
C43 C38 C39 C40 2.0(8) . . . . ?
C44 C41 C42 C43 -177.8(5) . . . . ?
C45 N1 C14 C13 8.3(7) . . . . ?
C45 N1 C14 C15 -175.6(4) . . . . ?
C45 N1 C17 C16 177.2(4) . . . . ?
C45 N1 C17 C22 -5.2(7) . . . . ?
C45 C46 C47 C48 1.4(9) . . . . ?
C46 C45 C50 C49 0.2(7) . . . . ?
C46 C47 C48 O4 -179.1(5) . . . . ?
C46 C47 C48 C49 -1.3(9) . . . . ?
C47 C48 C49 C50 0.7(8) . . . . ?
C48 C49 C50 C45 -0.2(7) . . . . ?
C50 C45 C46 C47 -0.8(8) . . . . ?
C51 O4 C48 C47 -175.8(5) . . . . ?
C51 O4 C48 C49 6.6(8) . . . . ?
C52 C4 C5 C6 176.7(5) . . . . ?
S3 O16 C61 C62 117.4(5) . . . . ?
S3 O16 C61 C66 -64.8(6) . . . . ?
S3 C58 C59 C60 175.2(7) . . . . ?
S4 O23 C72 C71 120.5(5) . . . . ?
S4 O23 C72 C73 -61.4(6) . . . . ?
S4 C99 C100 C101 176.1(5) . . . . ?
S4 C99 C104 C103 -177.7(7) . . . . ?
S5 O23 C72 C71 58.1(7) . . . . ?
S5 O23 C72 C73 -123.8(5) . . . . ?
S5 C99 C100 C101 -175.8(6) . . . . ?
S5 C99 C104 C103 165.3(10) . . . . ?
O14 S3 O16 C61 179.5(4) . . . . ?
O14 S3 C58 C57 33.1(5) . . . . ?
O14 S3 C58 C59 -142.9(6) . . . . ?
O15 S3 O16 C61 50.9(5) . . . . ?
O15 S3 C58 C57 166.4(5) . . . . ?
O15 S3 C58 C59 -9.7(7) . . . . ?
O16 S3 C58 C57 -77.8(5) . . . . ?
O16 S3 C58 C59 106.2(6) . . . . ?
O16 C61 C62 C63 176.2(5) . . . . ?
O16 C61 C66 C65 -175.9(5) . . . . ?
O17 C79 C80 C81 179.9(5) . . . . ?
O19 C85 C86 C87 174.6(5) . . . . ?
O19 C85 C90 C89 -174.2(6) . . . . ?
O20 S4 O23 C72 66.9(6) . . . . ?
O20 S4 C99 C100 -162.6(8) . . . . ?
O20 S4 C99 C104 18.3(8) . . . . ?
O21 S5 O23 C72 151.5(17) . . . . ?
O21 S5 C99 C100 135.6(19) . . . . ?
O21 S5 C99 C104 -29(2) . . . . ?
O22 S5 O23 C72 -83.8(6) . . . . ?
O22 S5 C99 C100 -8.1(8) . . . . ?
O22 S5 C99 C104 -173.2(14) . . . . ?
O23 S4 C99 C100 -49.5(8) . . . . ?
O23 S4 C99 C104 131.4(6) . . . . ?
O23 S5 C99 C100 -114.9(5) . . . . ?
O23 S5 C99 C104 80.0(15) . . . . ?
O23 C72 C73 C74 -177.8(4) . . . . ?
O24 N9 C98 C93 -6.9(7) . . . . ?
O24 N9 C98 C97 174.9(5) . . . . ?
O25 N9 C98 C93 172.0(5) . . . . ?
O25 N9 C98 C97 -6.2(7) . . . . ?
O26 N10 C96 C95 -170.2(6) . . . . ?
O26 N10 C96 C97 7.5(9) . . . . ?
O27 N10 C96 C95 12.4(9) . . . . ?
O27 N10 C96 C97 -169.9(6) . . . . ?
O28 S4 O23 C72 -162.4(12) . . . . ?
O28 S4 C99 C100 61.8(12) . . . . ?
O28 S4 C99 C104 -117.3(11) . . . . ?
N6 C68 C69 C70 -172.5(5) . . . . ?
N6 C68 C69 C74 3.1(5) . . . . ?
N6 C75 C83 C84 173.9(5) . . . . ?
N6 C76 C77 C78 -178.2(5) . . . . ?
N6 C76 C81 C80 177.7(5) . . . . ?
N7 N8 C93 C94 8.1(7) . . . . ?
N7 N8 C93 C98 -172.1(4) . . . . ?
N8 N7 C91 C88 178.9(4) . . . . ?
N8 N7 C91 C92 2.1(8) . . . . ?
N8 C93 C94 C95 176.8(5) . . . . ?
N8 C93 C98 N9 4.7(7) . . . . ?
N8 C93 C98 C97 -177.2(5) . . . . ?
N10 C96 C97 C98 179.3(5) . . . . ?
C53 C55 C56 C57 161.5(11) . . . . ?
C53 C55 C60 C59 -152.4(18) . . . . ?
C54 C55 C56 C57 -171.0(14) . . . . ?
C54 C55 C60 C59 173.5(11) . . . . ?
C55 C56 C57 C58 -1.7(13) . . . . ?
C56 C55 C60 C59 -0.4(19) . . . . ?
C56 C57 C58 S3 -174.5(6) . . . . ?
C56 C57 C58 C59 1.5(10) . . . . ?
C57 C58 C59 C60 -0.8(12) . . . . ?
C58 S3 O16 C61 -64.9(5) . . . . ?
C58 C59 C60 C55 0.2(17) . . . . ?
C60 C55 C56 C57 1.2(17) . . . . ?
C61 C62 C63 C64 -0.9(9) . . . . ?
C62 C61 C66 C65 1.8(8) . . . . ?
C62 C63 C64 C65 3.1(8) . . . . ?
C62 C63 C64 C67 178.8(5) . . . . ?
C63 C64 C65 C66 -2.9(8) . . . . ?
C63 C64 C67 C68 38.0(9) . . . . ?
C64 C65 C66 C61 0.5(8) . . . . ?
C64 C67 C68 N6 -173.7(5) . . . . ?
C64 C67 C68 C69 9.8(10) . . . . ?
C65 C64 C67 C68 -146.3(6) . . . . ?
C66 C61 C62 C63 -1.6(9) . . . . ?
C67 C64 C65 C66 -178.8(5) . . . . ?
C67 C68 C69 C70 4.4(10) . . . . ?
C67 C68 C69 C74 180.0(6) . . . . ?
C68 N6 C75 C74 5.3(6) . . . . ?
C68 N6 C75 C83 -174.2(5) . . . . ?
C68 N6 C76 C77 -95.4(6) . . . . ?
C68 N6 C76 C81 85.5(6) . . . . ?
C68 C69 C70 C71 175.4(5) . . . . ?
C68 C69 C74 C73 -176.1(4) . . . . ?
C68 C69 C74 C75 0.0(5) . . . . ?
C69 C70 C71 C72 -0.3(8) . . . . ?
C69 C74 C75 N6 -3.1(5) . . . . ?
C69 C74 C75 C83 176.4(6) . . . . ?
C70 C69 C74 C73 0.1(7) . . . . ?
C70 C69 C74 C75 176.2(4) . . . . ?
C70 C71 C72 O23 178.1(5) . . . . ?
C70 C71 C72 C73 0.1(8) . . . . ?
C71 C72 C73 C74 0.2(8) . . . . ?
C72 C73 C74 C69 -0.3(7) . . . . ?
C72 C73 C74 C75 -175.4(5) . . . . ?
C73 C74 C75 N6 172.5(5) . . . . ?
C73 C74 C75 C83 -8.0(9) . . . . ?
C74 C69 C70 C71 0.2(8) . . . . ?
C74 C75 C83 C84 -5.5(10) . . . . ?
C75 N6 C68 C67 177.3(5) . . . . ?
C75 N6 C68 C69 -5.4(6) . . . . ?
C75 N6 C76 C77 95.2(6) . . . . ?
C75 N6 C76 C81 -83.9(6) . . . . ?
C75 C83 C84 O18 6.6(10) . . . . ?
C75 C83 C84 O19 -172.2(5) . . . . ?
C76 N6 C68 C67 7.1(8) . . . . ?
C76 N6 C68 C69 -175.6(4) . . . . ?
C76 N6 C75 C74 175.7(4) . . . . ?
C76 N6 C75 C83 -3.8(7) . . . . ?
C76 C77 C78 C79 0.0(8) . . . . ?
C77 C76 C81 C80 -1.4(9) . . . . ?
C77 C78 C79 O17 179.7(5) . . . . ?
C77 C78 C79 C80 -0.4(8) . . . . ?
C78 C79 C80 C81 0.0(8) . . . . ?
C79 C80 C81 C76 0.9(9) . . . . ?
C81 C76 C77 C78 0.9(8) . . . . ?
C82 O17 C79 C78 179.2(5) . . . . ?
C82 O17 C79 C80 -0.7(7) . . . . ?
C84 O19 C85 C86 98.7(6) . . . . ?
C84 O19 C85 C90 -86.5(7) . . . . ?
C85 O19 C84 O18 -5.8(8) . . . . ?
C85 O19 C84 C83 173.2(5) . . . . ?
C85 C86 C87 C88 -1.4(9) . . . . ?
C86 C85 C90 C89 0.6(10) . . . . ?
C86 C87 C88 C89 2.5(9) . . . . ?
C86 C87 C88 C91 -176.8(5) . . . . ?
C87 C88 C89 C90 -2.1(10) . . . . ?
C87 C88 C91 N7 1.9(8) . . . . ?
C87 C88 C91 C92 178.9(5) . . . . ?
C88 C89 C90 C85 0.5(11) . . . . ?
C89 C88 C91 N7 -177.4(6) . . . . ?
C89 C88 C91 C92 -0.4(8) . . . . ?
C90 C85 C86 C87 -0.2(9) . . . . ?
C91 N7 N8 C93 -179.9(5) . . . . ?
C91 C88 C89 C90 177.3(6) . . . . ?
C93 C94 C95 C96 0.4(8) . . . . ?
C94 C93 C98 N9 -175.5(4) . . . . ?
C94 C93 C98 C97 2.6(7) . . . . ?
C94 C95 C96 N10 -179.6(5) . . . . ?
C94 C95 C96 C97 2.8(8) . . . . ?
C95 C96 C97 C98 -3.1(8) . . . . ?
C96 C97 C98 N9 178.6(5) . . . . ?
C96 C97 C98 C93 0.4(8) . . . . ?
C98 C93 C94 C95 -3.0(7) . . . . ?
C99 S4 O23 C72 -51.6(6) . . . . ?
C99 S5 O23 C72 43.6(7) . . . . ?
C99 C100 C101 C102 3.9(11) . . . . ?
C100 C99 C104 C103 3.2(15) . . . . ?
C100 C101 C102 C103 -1.3(10) . . . . ?
C100 C101 C102 C105 -179.8(7) . . . . ?
C101 C102 C103 C104 -0.5(12) . . . . ?
C102 C103 C104 C99 -0.3(15) . . . . ?
C104 C99 C100 C101 -4.9(13) . . . . ?
C105 C102 C103 C104 178.1(8) . . . . ?

_olex2_date_sample_data_collection 2021-09-19
_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 1.570
_oxdiff_exptl_absorpt_empirical_full_min 0.411
####################################################################### 
# 
# 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_2105b0062
_database_code_depnum_ccdc_archive 'CCDC 2245404'
loop_
_audit_author_name
_audit_author_address
'bairong liu'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2023-03-01 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;
_audit_creation_date             2021-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H34 N2 O7 S'
_chemical_formula_sum            'C28 H34 N2 O7 S'
_chemical_formula_weight         542.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONS
_chemical_oxdiff_usercomment     BHS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.6360(2)
_cell_length_b                   17.5646(3)
_cell_length_c                   12.7053(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1316(18)
_cell_angle_gamma                90.00
_cell_volume                     2766.84(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6415
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      72.6250
_cell_measurement_theta_min      4.3230
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11784
_diffrn_reflns_theta_full        72.76
_diffrn_reflns_theta_max         72.76
_diffrn_reflns_theta_min         4.35
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -17.00   1.00    1.00    --  -41.14 -38.00   0.00   98
  2  ω    -27.00  26.00   1.00    1.00    --  -41.14  57.00 120.00   53
  3  ω     24.00  70.00   1.00    1.00    --   41.14 -99.00 150.00   46
  4  ω     46.00  73.00   1.00    1.00    --   41.14-123.00  41.00   27
  5  ω     56.00  89.00   1.00    2.74    --  105.29-125.00-150.00   33
  6  ω    108.00 178.00   1.00    2.74    --  105.29  45.00  30.00   70
  7  ω     36.00 134.00   1.00    2.74    --  105.29 -30.00  30.00   98
  8  ω     41.00 106.00   1.00    2.74    --  105.29 -94.00  30.00   65
  9  ω    113.00 170.00   1.00    2.74    --  105.29 125.00  60.00   57
 10  ω    116.00 164.00   1.00    2.74    --  105.29  77.00 150.00   48
 11  ω     67.00 106.00   1.00    2.74    --  105.29 -94.00  90.00   39
 12  ω    122.00 148.00   1.00    2.74    --  105.29  77.00-120.00   26
 13  ω     63.00 106.00   1.00    2.74    --  105.29 -94.00-150.00   43
;
_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      0.0223934000
_diffrn_orient_matrix_UB_12      0.0127308000
_diffrn_orient_matrix_UB_13      0.1223828000
_diffrn_orient_matrix_UB_21      -0.0144943000
_diffrn_orient_matrix_UB_22      0.0864252000
_diffrn_orient_matrix_UB_23      -0.0179721000
_diffrn_orient_matrix_UB_31      -0.1213265000
_diffrn_orient_matrix_UB_32      -0.0078811000
_diffrn_orient_matrix_UB_33      0.0002345000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4774
_reflns_number_total             5396
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-1997 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.00029(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0615P)²+2.7367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1402
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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
 C21-C22A = C24-C25
 1.53 with sigma of 0.002
 C21-C20 = C23-C24
 1.52 with sigma of 0.002
 N2-C20 = N2-C23
 1.48 with sigma of 0.001
 C21-C22 = C24A-C25A
 1.53 with sigma of 0.002
 C24A-C23A = C21A-C20A
 1.52 with sigma of 0.002
 N2A-C20A = N2A-C23A
 1.48 with sigma of 0.001
 N2-S1 = N2A-S1
 1.55 with sigma of 0.001
 C20-N2 \\sim C20A-N2A \\sim C23-N2 \\sim C23A-N2A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C22A) = Uanis(C21A) = Uanis(C20A) = Uanis(C22) = Uanis(C21) = Uanis(C20)
Uanis(C25) = Uanis(C24A) = Uanis(C23A) = Uanis(C23) = Uanis(C24) = Uanis(C25A)
Uanis(N2) = Uanis(N2A)
4. Others
 Sof(N2A)=1-FVAR(1)
 Sof(N2)=FVAR(1)
 Fixed Sof: C20(0.6) H20a(0.6) H20b(0.6) C21(0.6) H21a(0.6) H21b(0.6)
 C22A(0.4) H22a(0.4) H22b(0.4) H22c(0.4) C23(0.6) H23a(0.6) H23b(0.6) C24(0.6)
 H24a(0.6) H24b(0.6) C25(0.6) H25a(0.6) H25b(0.6) H25c(0.6) C23A(0.4) H23c(0.4)
 H23d(0.4) C24A(0.4) H24c(0.4) H24d(0.4) C20A(0.4) H20c(0.4) H20d(0.4)
 C21A(0.4) H21c(0.4) H21d(0.4) C22(0.6) H22d(0.6) H22e(0.6) H22f(0.6) C25A(0.4)
 H25d(0.4) H25e(0.4) H25f(0.4)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C20(H20a,H20b), C21(H21a,H21b), C23(H23a,H23b), C24(H24a,H24b),
 C23A(H23c,H23d), C24A(H24c,H24d), C20A(H20c,H20d), C21A(H21c,H21d)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C11(H11), C12(H12), C15(H15), C16(H16), C18(H18),
 C19(H19)
5.c Idealised Me refined as rotating group:
 C22A(H22a,H22b,H22c), C25(H25a,H25b,H25c), C26(H26a,H26b,H26c), C27(H27a,H27b,
 H27c), C28(H28a,H28b,H28c), C22(H22d,H22e,H22f), C25A(H25d,H25e,H25f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
C1 C 0.80453(16) 0.44148(12) 0.58748(16) 0.0218(4) Uani 1 d . . .
C2 C 0.71525(16) 0.41919(11) 0.63375(16) 0.0220(4) Uani 1 d . . .
H2 H 0.7150 0.3699 0.6646 0.026 Uiso 1 calc . . R
C3 C 0.62916(16) 0.46710(11) 0.63505(16) 0.0213(4) Uani 1 d . . .
C4 C 0.63142(15) 0.54075(12) 0.58630(16) 0.0209(4) Uani 1 d . . .
C5 C 0.72323(16) 0.56220(12) 0.54004(16) 0.0220(4) Uani 1 d . . .
C6 C 0.81059(16) 0.51153(12) 0.54196(16) 0.0227(4) Uani 1 d . . .
H6 H 0.8714 0.5257 0.5126 0.027 Uiso 1 calc . . R
C7 C 0.56235(16) 0.60247(12) 0.57148(16) 0.0229(4) Uani 1 d . . .
H7 H 0.4948 0.6057 0.5936 0.027 Uiso 1 calc . . R
C8 C 0.70625(16) 0.63570(12) 0.49991(17) 0.0229(4) Uani 1 d . . .
C9 C 0.77778(17) 0.68805(12) 0.45301(17) 0.0254(4) Uani 1 d . . .
H9A H 0.7398 0.7049 0.3812 0.031 Uiso 1 calc . . R
H9B H 0.8435 0.6602 0.4439 0.031 Uiso 1 calc . . R
C10 C 0.80994(17) 0.75709(13) 0.52291(19) 0.0278(5) Uani 1 d . . .
C11 C 0.54421(16) 0.43990(12) 0.68850(17) 0.0239(4) Uani 1 d . . .
H11 H 0.5571 0.3922 0.7239 0.029 Uiso 1 calc . . R
C12 C 0.45074(17) 0.47335(13) 0.69415(18) 0.0272(4) Uani 1 d . . .
H12 H 0.4333 0.5212 0.6604 0.033 Uiso 1 calc . . R
C13 C 0.37422(17) 0.43662(13) 0.75234(18) 0.0271(5) Uani 1 d . . .
C14 C 0.55821(16) 0.73121(11) 0.49208(17) 0.0222(4) Uani 1 d . . .
C15 C 0.54082(18) 0.77850(13) 0.57412(17) 0.0282(5) Uani 1 d . . .
H15 H 0.5634 0.7634 0.6468 0.034 Uiso 1 calc . . R
C16 C 0.49044(19) 0.84785(13) 0.54987(18) 0.0317(5) Uani 1 d . . .
H16 H 0.4786 0.8805 0.6060 0.038 Uiso 1 calc . . R
C17 C 0.45700(18) 0.87001(13) 0.44328(18) 0.0291(5) Uani 1 d . . .
C18 C 0.47449(18) 0.82242(13) 0.36108(18) 0.0294(5) Uani 1 d . . .
H18 H 0.4517 0.8373 0.2883 0.035 Uiso 1 calc . . R
C19 C 0.52572(17) 0.75262(12) 0.38607(17) 0.0266(4) Uani 1 d . . .
H19 H 0.5383 0.7198 0.3303 0.032 Uiso 1 calc . . R
C20 C 0.9184(3) 0.2399(2) 0.5298(4) 0.0401(5) Uani 0.60 d A 1 D
H20A H 0.9841 0.2420 0.5867 0.048 Uiso 0.60 calc A 1 R
H20B H 0.9394 0.2183 0.4648 0.048 Uiso 0.60 calc A 1 R
C21 C 0.8380(3) 0.18616(17) 0.5660(4) 0.0401(5) Uani 0.60 d A 1 D
H21A H 0.7731 0.1814 0.5087 0.048 Uiso 0.60 calc A 1 R
H21B H 0.8156 0.2069 0.6308 0.048 Uiso 0.60 calc A 1 R
C22A C 0.8638(6) 0.1069(3) 0.6149(6) 0.0401(5) Uani 0.40 d A 2 D
H22A H 0.8314 0.1243 0.6747 0.060 Uiso 0.40 calc A 2 GR
H22B H 0.9177 0.0675 0.6402 0.060 Uiso 0.40 calc A 2 GR
H22C H 0.8076 0.0858 0.5583 0.060 Uiso 0.40 calc A 2 GR
C23 C 0.8792(3) 0.3469(3) 0.3960(3) 0.0379(5) Uani 0.60 d A 1 D
H23A H 0.9523 0.3406 0.3797 0.045 Uiso 0.60 calc A 1 R
H23B H 0.8616 0.4019 0.3923 0.045 Uiso 0.60 calc A 1 R
C24 C 0.7980(3) 0.3043(3) 0.3130(3) 0.0379(5) Uani 0.60 d A 1 D
H24A H 0.8170 0.2495 0.3158 0.045 Uiso 0.60 calc A 1 R
H24B H 0.8023 0.3233 0.2406 0.045 Uiso 0.60 calc A 1 R
C25 C 0.6825(3) 0.3134(3) 0.3309(4) 0.0379(5) Uani 0.60 d A 1 D
H25A H 0.6770 0.2924 0.4011 0.057 Uiso 0.60 calc A 1 GR
H25B H 0.6330 0.2862 0.2745 0.057 Uiso 0.60 calc A 1 GR
H25C H 0.6635 0.3676 0.3285 0.057 Uiso 0.60 calc A 1 GR
C26 C 0.8356(3) 0.89005(17) 0.5223(3) 0.0605(9) Uani 1 d . . .
H26A H 0.8330 0.9324 0.4717 0.091 Uiso 1 calc . . GR
H26B H 0.9087 0.8857 0.5652 0.091 Uiso 1 calc . . GR
H26C H 0.7845 0.8995 0.5698 0.091 Uiso 1 calc . . GR
C27 C 0.2039(2) 0.44843(19) 0.8016(3) 0.0490(7) Uani 1 d . . .
H27A H 0.1746 0.4019 0.7643 0.073 Uiso 1 calc . . GR
H27B H 0.1459 0.4858 0.7992 0.073 Uiso 1 calc . . GR
H27C H 0.2352 0.4364 0.8764 0.073 Uiso 1 calc . . GR
C28 C 0.3824(2) 0.96794(17) 0.3218(2) 0.0478(7) Uani 1 d . . .
H28A H 0.3303 0.9342 0.2773 0.072 Uiso 1 calc . . GR
H28B H 0.4485 0.9703 0.2924 0.072 Uiso 1 calc . . GR
H28C H 0.3515 1.0191 0.3223 0.072 Uiso 1 calc . . GR
N1 N 0.60827(13) 0.65829(10) 0.51929(14) 0.0220(4) Uani 1 d . . .
N2 N 0.8789(7) 0.31847(15) 0.5056(2) 0.0312(5) Uani 0.58(2) d A 1 D
O1 O 0.92870(13) 0.34186(9) 0.69947(12) 0.0309(4) Uani 1 d A . .
O2 O 1.00288(14) 0.42069(11) 0.57225(18) 0.0476(5) Uani 1 d A . .
O3 O 0.83712(17) 0.75636(12) 0.61852(15) 0.0487(5) Uani 1 d . . .
O4 O 0.80720(15) 0.82003(9) 0.46363(15) 0.0399(4) Uani 1 d . . .
O5 O 0.38678(15) 0.37603(10) 0.79655(16) 0.0421(4) Uani 1 d . . .
O6 O 0.28657(14) 0.47962(11) 0.74952(16) 0.0444(5) Uani 1 d . . .
O7 O 0.40695(15) 0.93912(10) 0.42853(15) 0.0428(4) Uani 1 d . . .
S1 S 0.91371(4) 0.37799(3) 0.59675(4) 0.02452(16) Uani 1 d . . D
C23A C 0.8871(5) 0.3086(4) 0.4026(3) 0.0379(5) Uani 0.40 d A 2 D
H23C H 0.8839 0.2545 0.3803 0.045 Uiso 0.40 calc A 2 R
H23D H 0.9596 0.3278 0.3978 0.045 Uiso 0.40 calc A 2 R
C24A C 0.8048(4) 0.3523(4) 0.3218(5) 0.0379(5) Uani 0.40 d A 2 D
H24C H 0.8263 0.3494 0.2510 0.045 Uiso 0.40 calc A 2 R
H24D H 0.8078 0.4066 0.3434 0.045 Uiso 0.40 calc A 2 R
C20A C 0.8353(4) 0.2374(3) 0.5471(6) 0.0401(5) Uani 0.40 d A 2 D
H20C H 0.7766 0.2207 0.4882 0.048 Uiso 0.40 calc A 2 R
H20D H 0.8032 0.2452 0.6114 0.048 Uiso 0.40 calc A 2 R
C21A C 0.9175(5) 0.1733(3) 0.5706(6) 0.0401(5) Uani 0.40 d A 2 D
H21C H 0.9418 0.1581 0.5041 0.048 Uiso 0.40 calc A 2 R
H21D H 0.9812 0.1904 0.6236 0.048 Uiso 0.40 calc A 2 R
C22 C 0.8902(4) 0.1075(2) 0.5912(4) 0.0401(5) Uani 0.60 d A 1 D
H22D H 0.9110 0.0867 0.5266 0.060 Uiso 0.60 calc A 1 GR
H22E H 0.8385 0.0732 0.6152 0.060 Uiso 0.60 calc A 1 GR
H22F H 0.9544 0.1125 0.6480 0.060 Uiso 0.60 calc A 1 GR
C25A C 0.6881(5) 0.3251(5) 0.3090(6) 0.0379(5) Uani 0.40 d A 2 D
H25D H 0.6825 0.2728 0.2816 0.057 Uiso 0.40 calc A 2 GR
H25E H 0.6411 0.3584 0.2584 0.057 Uiso 0.40 calc A 2 GR
H25F H 0.6659 0.3267 0.3787 0.057 Uiso 0.40 calc A 2 GR
N2A N 0.8768(10) 0.3115(3) 0.5168(4) 0.0312(5) Uani 0.42(2) d A 2 D


_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
C1 C2 1.424(3) . ?
C1 C6 1.368(3) . ?
C1 S1 1.760(2) . ?
C2 C3 1.378(3) . ?
C3 C4 1.437(3) . ?
C3 C11 1.457(3) . ?
C4 C5 1.448(3) . ?
C4 C7 1.382(3) . ?
C5 C6 1.414(3) . ?
C5 C8 1.389(3) . ?
C7 N1 1.373(3) . ?
C8 C9 1.492(3) . ?
C8 N1 1.367(3) . ?
C9 C10 1.512(3) . ?
C10 O3 1.197(3) . ?
C10 O4 1.334(3) . ?
C11 C12 1.333(3) . ?
C12 C13 1.474(3) . ?
C13 O5 1.200(3) . ?
C13 O6 1.335(3) . ?
C14 C15 1.383(3) . ?
C14 C19 1.382(3) . ?
C14 N1 1.441(3) . ?
C15 C16 1.381(3) . ?
C16 C17 1.394(3) . ?
C17 C18 1.388(3) . ?
C17 O7 1.365(3) . ?
C18 C19 1.394(3) . ?
C20 C21 1.521(2) . ?
C20 N2 1.4804(11) . ?
C21 C22 1.538(2) . ?
C22A C21A 1.512(8) . ?
C23 C24 1.519(2) . ?
C23 N2 1.4809(10) . ?
C24 C25 1.529(2) . ?
C26 O4 1.447(3) . ?
C27 O6 1.447(3) . ?
C28 O7 1.424(3) . ?
N2 S1 1.5590(10) . ?
O1 S1 1.4305(16) . ?
O2 S1 1.4369(17) . ?
S1 N2A 1.5586(10) . ?
C23A C24A 1.521(2) . ?
C23A N2A 1.4820(10) . ?
C24A C25A 1.529(2) . ?
C20A C21A 1.522(2) . ?
C20A N2A 1.4823(10) . ?

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
C2 C1 S1 118.12(15) . . ?
C6 C1 C2 122.37(18) . . ?
C6 C1 S1 119.41(15) . . ?
C3 C2 C1 121.82(18) . . ?
C2 C3 C4 117.60(18) . . ?
C2 C3 C11 117.37(18) . . ?
C4 C3 C11 125.01(18) . . ?
C3 C4 C5 119.56(18) . . ?
C7 C4 C3 134.47(18) . . ?
C7 C4 C5 105.96(18) . . ?
C6 C5 C4 120.87(18) . . ?
C8 C5 C4 108.15(17) . . ?
C8 C5 C6 130.98(19) . . ?
C1 C6 C5 117.78(18) . . ?
N1 C7 C4 108.14(17) . . ?
C5 C8 C9 131.05(18) . . ?
N1 C8 C5 106.55(17) . . ?
N1 C8 C9 122.18(18) . . ?
C8 C9 C10 112.00(18) . . ?
O3 C10 C9 125.4(2) . . ?
O3 C10 O4 123.6(2) . . ?
O4 C10 C9 111.00(19) . . ?
C12 C11 C3 128.4(2) . . ?
C11 C12 C13 120.5(2) . . ?
O5 C13 C12 125.6(2) . . ?
O5 C13 O6 123.3(2) . . ?
O6 C13 C12 111.09(19) . . ?
C15 C14 N1 118.64(18) . . ?
C19 C14 C15 120.69(19) . . ?
C19 C14 N1 120.64(18) . . ?
C16 C15 C14 119.7(2) . . ?
C15 C16 C17 120.2(2) . . ?
C18 C17 C16 120.0(2) . . ?
O7 C17 C16 115.3(2) . . ?
O7 C17 C18 124.7(2) . . ?
C17 C18 C19 119.5(2) . . ?
C14 C19 C18 119.9(2) . . ?
N2 C20 C21 115.0(4) . . ?
C20 C21 C22 109.6(3) . . ?
N2 C23 C24 111.3(3) . . ?
C23 C24 C25 112.4(4) . . ?
C7 N1 C14 122.94(17) . . ?
C8 N1 C7 111.18(17) . . ?
C8 N1 C14 125.86(17) . . ?
C20 N2 C23 116.6(5) . . ?
C20 N2 S1 115.8(3) . . ?
C23 N2 S1 114.9(3) . . ?
C10 O4 C26 115.9(2) . . ?
C13 O6 C27 116.2(2) . . ?
C17 O7 C28 117.2(2) . . ?
N2 S1 C1 105.7(3) . . ?
O1 S1 C1 107.83(10) . . ?
O1 S1 N2 110.41(16) . . ?
O1 S1 O2 117.25(11) . . ?
O1 S1 N2A 103.5(3) . . ?
O2 S1 C1 106.98(10) . . ?
O2 S1 N2 108.1(3) . . ?
O2 S1 N2A 113.5(3) . . ?
N2A S1 C1 107.4(5) . . ?
N2A S1 N2 7.1(3) . . ?
N2A C23A C24A 117.8(6) . . ?
C23A C24A C25A 115.7(6) . . ?
N2A C20A C21A 116.0(7) . . ?
C22A C21A C20A 107.8(4) . . ?
C23A N2A S1 126.3(5) . . ?
C23A N2A C20A 109.0(4) . . ?
C20A N2A S1 124.4(4) . . ?

_olex2_date_sample_data_collection 2021-05-24
_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 1.136
_oxdiff_exptl_absorpt_empirical_full_min 0.776
####################################################################### 
# 
# 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_220193732_0m
_database_code_depnum_ccdc_archive 'CCDC 2245405'
loop_
_audit_author_name
_audit_author_address
'bairong liu'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2023-03-01 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;
_audit_creation_date             2019-04-11
_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         'C25 H20 Cl2 N2 O3'
_chemical_formula_sum            'C25 H20 Cl2 N2 O3'
_chemical_formula_weight         467.33
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.8118(3)
_cell_length_b                   11.4664(5)
_cell_length_c                   24.3378(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.2420(10)
_cell_angle_gamma                90
_cell_volume                     2162.62(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9137
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.472
_cell_measurement_theta_min      2.450
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1096 before and 0.0511 after correction. The Ratio of minimum to maximum transmission is 0.8977. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26199
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         2.450
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3937
_reflns_number_total             4944
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.054
_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     292
_refine_ls_number_reflns         4944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.068
_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)+(0.0357P)²+1.3823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0989
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C16(H16), C23(H23), C6(H6), C17(H17), C9(H9), C22(H22), C13(H13),
 C20(H20), C19(H19), C14(H14)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C11(H11A,H11B,H11C), C25(H25A,H25B,H25C)
;
_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
Cl1 Cl 0.24568(6) 0.51883(4) 0.60542(2) 0.02744(12) Uani 1 1 d . . . . .
Cl2 Cl 0.04774(7) 0.22971(4) 0.43709(2) 0.03254(13) Uani 1 1 d . . . . .
O2 O 0.55035(18) 0.60092(12) 0.15100(5) 0.0295(3) Uani 1 1 d . . . . .
O3 O -0.01801(18) 0.32218(12) 0.10300(5) 0.0305(3) Uani 1 1 d . . . . .
N2 N 0.1308(2) 0.35603(13) 0.33246(6) 0.0239(3) Uani 1 1 d . . . . .
N1 N 0.27657(19) 0.54371(13) 0.34974(6) 0.0222(3) Uani 1 1 d . . . . .
O1 O 0.4538(2) 0.78920(14) 0.48481(6) 0.0482(4) Uani 1 1 d . . . . .
C4 C 0.2015(2) 0.44083(15) 0.42365(7) 0.0213(4) Uani 1 1 d . . . . .
C7 C 0.1968(2) 0.43855(15) 0.36295(7) 0.0220(4) Uani 1 1 d . . . . .
C2 C 0.2910(2) 0.57131(16) 0.50039(7) 0.0228(4) Uani 1 1 d . . . . .
H2 H 0.341096 0.642409 0.514561 0.027 Uiso 1 1 calc R . . . .
C16 C 0.5222(2) 0.49682(16) 0.23103(7) 0.0241(4) Uani 1 1 d . . . . .
H16 H 0.600961 0.441698 0.219400 0.029 Uiso 1 1 calc R . . . .
C23 C 0.1146(2) 0.25278(15) 0.18865(8) 0.0251(4) Uani 1 1 d . . . . .
H23 H 0.154991 0.188220 0.169476 0.030 Uiso 1 1 calc R . . . .
C3 C 0.2759(2) 0.54530(15) 0.44415(7) 0.0208(4) Uani 1 1 d . . . . .
C12 C 0.3408(2) 0.56196(15) 0.29754(7) 0.0213(4) Uani 1 1 d . . . . .
C8 C 0.3326(2) 0.61068(15) 0.39724(7) 0.0217(4) Uani 1 1 d . . . . .
C6 C 0.1555(2) 0.38469(16) 0.51595(7) 0.0239(4) Uani 1 1 d . . . . .
H6 H 0.114871 0.330703 0.540932 0.029 Uiso 1 1 calc R . . . .
C17 C 0.4572(2) 0.48176(16) 0.28060(7) 0.0232(4) Uani 1 1 d . . . . .
H17 H 0.491910 0.416410 0.303302 0.028 Uiso 1 1 calc R . . . .
C15 C 0.4722(2) 0.59258(16) 0.19821(7) 0.0232(4) Uani 1 1 d . . . . .
C5 C 0.1415(2) 0.36059(15) 0.45969(7) 0.0242(4) Uani 1 1 d . . . . .
C21 C 0.0995(2) 0.35673(15) 0.27401(7) 0.0226(4) Uani 1 1 d . . . . .
C9 C 0.4276(2) 0.70841(15) 0.39416(7) 0.0231(4) Uani 1 1 d . . . . .
H9 H 0.454606 0.727252 0.358229 0.028 Uiso 1 1 calc R . . . .
C22 C 0.1517(2) 0.25981(16) 0.24539(8) 0.0252(4) Uani 1 1 d . . . . .
H22 H 0.213141 0.198360 0.265264 0.030 Uiso 1 1 calc R . . . .
C1 C 0.2300(2) 0.48909(16) 0.53489(7) 0.0226(4) Uani 1 1 d . . . . .
C13 C 0.2882(2) 0.65599(15) 0.26436(7) 0.0233(4) Uani 1 1 d . . . . .
H13 H 0.207407 0.709943 0.275746 0.028 Uiso 1 1 calc R . . . .
C20 C 0.0033(2) 0.44315(16) 0.24424(8) 0.0256(4) Uani 1 1 d . . . . .
H20 H -0.035437 0.508436 0.263305 0.031 Uiso 1 1 calc R . . . .
C19 C -0.0371(2) 0.43563(16) 0.18720(7) 0.0253(4) Uani 1 1 d . . . . .
H19 H -0.102262 0.495594 0.167373 0.030 Uiso 1 1 calc R . . . .
C14 C 0.3535(2) 0.67223(16) 0.21401(7) 0.0245(4) Uani 1 1 d . . . . .
H14 H 0.317284 0.736739 0.190937 0.029 Uiso 1 1 calc R . . . .
C10 C 0.4948(3) 0.78938(16) 0.43803(7) 0.0278(4) Uani 1 1 d . . . . .
C24 C 0.0182(2) 0.33986(16) 0.15923(7) 0.0252(4) Uani 1 1 d . . . . .
C18 C 0.4909(3) 0.68947(18) 0.11222(8) 0.0324(4) Uani 1 1 d . . . . .
H18A H 0.549147 0.681507 0.079037 0.049 Uiso 1 1 calc GR . . . .
H18B H 0.516621 0.766271 0.128923 0.049 Uiso 1 1 calc GR . . . .
H18C H 0.366025 0.681597 0.102022 0.049 Uiso 1 1 calc GR . . . .
C11 C 0.6194(3) 0.87966(17) 0.42278(8) 0.0329(4) Uani 1 1 d . . . . .
H11A H 0.661500 0.925860 0.455595 0.049 Uiso 1 1 calc GR . . . .
H11B H 0.561117 0.931011 0.394121 0.049 Uiso 1 1 calc GR . . . .
H11C H 0.716941 0.841110 0.408668 0.049 Uiso 1 1 calc GR . . . .
C25 C -0.0907(3) 0.4181(2) 0.07097(8) 0.0402(5) Uani 1 1 d . . . . .
H25A H -0.112782 0.395150 0.031930 0.060 Uiso 1 1 calc GR . . . .
H25B H -0.009901 0.483805 0.074900 0.060 Uiso 1 1 calc GR . . . .
H25C H -0.199340 0.441211 0.084044 0.060 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
Cl1 C1 1.7392(17) . ?
Cl2 C5 1.7292(19) . ?
O2 C15 1.371(2) . ?
O2 C18 1.424(2) . ?
O3 C24 1.377(2) . ?
O3 C25 1.424(2) . ?
N2 C7 1.271(2) . ?
N2 C21 1.413(2) . ?
N1 C7 1.413(2) . ?
N1 C12 1.439(2) . ?
N1 C8 1.411(2) . ?
O1 C10 1.221(2) . ?
C4 C7 1.473(2) . ?
C4 C3 1.396(2) . ?
C4 C5 1.393(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(2) . ?
C2 C1 1.386(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(2) . ?
C16 C15 1.385(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.377(3) . ?
C23 C24 1.393(3) . ?
C3 C8 1.480(2) . ?
C12 C17 1.392(2) . ?
C12 C13 1.378(2) . ?
C8 C9 1.351(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(2) . ?
C6 C1 1.384(3) . ?
C17 H17 0.9500 . ?
C15 C14 1.390(3) . ?
C21 C22 1.399(2) . ?
C21 C20 1.391(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.462(3) . ?
C22 H22 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.398(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.387(3) . ?
C19 H19 0.9500 . ?
C19 C24 1.389(3) . ?
C14 H14 0.9500 . ?
C10 C11 1.499(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
C15 O2 C18 117.58(15) . . ?
C24 O3 C25 116.63(15) . . ?
C7 N2 C21 126.12(15) . . ?
C7 N1 C12 122.55(14) . . ?
C8 N1 C7 112.23(14) . . ?
C8 N1 C12 122.53(15) . . ?
C3 C4 C7 109.30(15) . . ?
C5 C4 C7 130.68(17) . . ?
C5 C4 C3 119.99(16) . . ?
N2 C7 N1 131.35(16) . . ?
N2 C7 C4 123.76(16) . . ?
N1 C7 C4 104.89(14) . . ?
C3 C2 H2 121.4 . . ?
C1 C2 H2 121.4 . . ?
C1 C2 C3 117.19(17) . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.77(17) . . ?
C15 C16 H16 120.1 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.34(16) . . ?
C24 C23 H23 119.8 . . ?
C4 C3 C8 108.10(15) . . ?
C2 C3 C4 121.03(16) . . ?
C2 C3 C8 130.84(16) . . ?
C17 C12 N1 118.62(15) . . ?
C13 C12 N1 121.34(15) . . ?
C13 C12 C17 120.04(16) . . ?
N1 C8 C3 105.33(15) . . ?
C9 C8 N1 121.45(15) . . ?
C9 C8 C3 133.07(16) . . ?
C5 C6 H6 120.7 . . ?
C1 C6 H6 120.7 . . ?
C1 C6 C5 118.57(16) . . ?
C16 C17 C12 120.22(17) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
O2 C15 C16 114.59(16) . . ?
O2 C15 C14 124.69(16) . . ?
C16 C15 C14 120.71(16) . . ?
C4 C5 Cl2 122.40(14) . . ?
C6 C5 Cl2 117.66(14) . . ?
C6 C5 C4 119.94(17) . . ?
C22 C21 N2 118.20(16) . . ?
C20 C21 N2 122.81(16) . . ?
C20 C21 C22 118.61(16) . . ?
C8 C9 H9 115.3 . . ?
C8 C9 C10 129.45(16) . . ?
C10 C9 H9 115.3 . . ?
C23 C22 C21 120.54(17) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C2 C1 Cl1 118.52(14) . . ?
C6 C1 Cl1 118.20(13) . . ?
C6 C1 C2 123.27(16) . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.23(16) . . ?
C14 C13 H13 119.9 . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.12(17) . . ?
C19 C20 H20 119.4 . . ?
C20 C19 H19 120.2 . . ?
C20 C19 C24 119.59(17) . . ?
C24 C19 H19 120.2 . . ?
C15 C14 C13 119.00(16) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
O1 C10 C9 124.62(18) . . ?
O1 C10 C11 119.12(18) . . ?
C9 C10 C11 116.25(16) . . ?
O3 C24 C23 115.81(16) . . ?
O3 C24 C19 124.44(17) . . ?
C19 C24 C23 119.74(16) . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
