# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_p277
_database_code_depnum_ccdc_archive 'CCDC 2211107'
loop_
_audit_author_name
_audit_author_address
'Shiyong Peng'
;Wuyi University
China
;
_audit_update_record             
;
2022-10-05 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_audit_creation_date             2022-08-15
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H31 N3 O3 S'
_chemical_formula_sum            'C32 H31 N3 O3 S'
_chemical_formula_weight         537.66
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   8.97690(10)
_cell_length_b                   15.76810(10)
_cell_length_c                   19.74970(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.0220(10)
_cell_angle_gamma                90
_cell_volume                     2743.98(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11031
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.2270
_cell_measurement_theta_min      2.8230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13870
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.596
_diffrn_reflns_theta_min         3.613
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  25.00   0.50    0.50    --   42.30  19.00-180.00  122
  2  ω    -45.00  71.00   0.50    0.50    --   42.30 -57.00  90.00  232
  3  ω     47.00  80.00   0.50    0.50    --   42.30  19.00-180.00   66
  4  ω     90.00 132.00   0.50    0.50    --   42.30  77.00 150.00   84
  5  ω     82.00 124.00   0.50    0.50    --   42.30  77.00 -90.00   84
  6  ω     84.00 132.00   0.50    0.50    --   42.30  19.00-180.00   96
  7  ω     21.00 141.00   0.50    0.50    --  101.60 -77.00-120.00  240
  8  ω     76.00 122.00   0.50    0.50    --  101.60 -77.00  30.00   92
  9  ω     26.00  69.00   0.50    0.50    --  101.60 -64.00  60.00   86
 10  ω    143.00 191.00   0.50    0.50    --  101.60  77.00-180.00   96
 11  ω     80.00 115.00   0.50    0.50    --  101.60  77.00-180.00   70
 12  ω     23.00  55.00   0.50    0.50    --  101.60  25.00 120.00   64
 13  ω    116.00 158.00   0.50    0.50    --  101.60  25.00 120.00   84
 14  ω     55.00 113.00   0.50    0.50    --  101.60 -50.00  60.00  116
 15  ω     90.00 124.00   0.50    0.50    --  101.60 -64.00  60.00   68
 16  ω     99.00 191.00   0.50    0.50    --  101.60 -12.00-120.00  184
 17  ω     12.00  93.00   0.50    0.50    --  101.60 -12.00-120.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1559589000
_diffrn_orient_matrix_UB_12      -0.0427349000
_diffrn_orient_matrix_UB_13      0.0222899000
_diffrn_orient_matrix_UB_21      0.0583778000
_diffrn_orient_matrix_UB_22      0.0787015000
_diffrn_orient_matrix_UB_23      0.0432525000
_diffrn_orient_matrix_UB_31      -0.0532886000
_diffrn_orient_matrix_UB_32      -0.0390274000
_diffrn_orient_matrix_UB_33      0.0628353000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4986
_reflns_number_total             5234
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.00211(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+1.2127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0931
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_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
S1 S 0.28064(4) 0.74972(2) 0.26308(2) 0.02435(10) Uani 1 1 d . . . . .
O1 O 0.21098(11) 0.67850(7) 0.22577(5) 0.0328(2) Uani 1 1 d . . . . .
O2 O 0.24966(11) 0.83325(7) 0.23660(5) 0.0328(2) Uani 1 1 d . . . . .
O3 O 0.47071(11) 0.58931(6) 0.28766(5) 0.0286(2) Uani 1 1 d . . . . .
N1 N 0.46962(12) 0.73638(7) 0.27270(5) 0.0211(2) Uani 1 1 d . . . . .
N2 N 0.81635(12) 0.55134(7) 0.27697(5) 0.0226(2) Uani 1 1 d . . . . .
N3 N 0.74420(12) 0.62994(7) 0.39756(5) 0.0220(2) Uani 1 1 d . . . . .
C1 C 0.25358(15) 0.74615(9) 0.34874(7) 0.0260(3) Uani 1 1 d . . . . .
C2 C 0.23213(16) 0.66853(10) 0.37875(8) 0.0314(3) Uani 1 1 d . . . . .
H2 H 0.221313 0.619124 0.352556 0.038 Uiso 1 1 calc R U . . .
C3 C 0.22714(18) 0.66605(12) 0.44838(8) 0.0405(4) Uani 1 1 d . . . . .
H3 H 0.211810 0.614386 0.468709 0.049 Uiso 1 1 calc R U . . .
C4 C 0.24453(18) 0.73897(13) 0.48848(8) 0.0447(4) Uani 1 1 d . . . . .
C5 C 0.26083(18) 0.81633(13) 0.45649(9) 0.0439(4) Uani 1 1 d . . . . .
H5 H 0.268103 0.865989 0.482319 0.053 Uiso 1 1 calc R U . . .
C6 C 0.26641(17) 0.82064(10) 0.38689(8) 0.0342(3) Uani 1 1 d . . . . .
H6 H 0.278526 0.872487 0.366152 0.041 Uiso 1 1 calc R U . . .
C7 C 0.2496(3) 0.73419(19) 0.56504(10) 0.0699(7) Uani 1 1 d . . . . .
H7A H 0.193368 0.685543 0.575176 0.105 Uiso 1 1 calc R U . . .
H7B H 0.205459 0.784619 0.580035 0.105 Uiso 1 1 calc R U . . .
H7C H 0.353070 0.729361 0.588708 0.105 Uiso 1 1 calc R U . . .
C8 C 0.57649(14) 0.80260(8) 0.29905(6) 0.0197(3) Uani 1 1 d . . . . .
C9 C 0.70990(14) 0.76617(8) 0.33427(6) 0.0198(3) Uani 1 1 d . . . . .
C10 C 0.83253(15) 0.81630(8) 0.36258(6) 0.0231(3) Uani 1 1 d . . . . .
H10 H 0.921999 0.791935 0.386032 0.028 Uiso 1 1 calc R U . . .
C11 C 0.81937(16) 0.90366(9) 0.35528(7) 0.0264(3) Uani 1 1 d . . . . .
H11 H 0.900332 0.938345 0.374397 0.032 Uiso 1 1 calc R U . . .
C12 C 0.68608(16) 0.93957(8) 0.31961(7) 0.0264(3) Uani 1 1 d . . . . .
H12 H 0.679352 0.998223 0.315071 0.032 Uiso 1 1 calc R U . . .
C13 C 0.56210(15) 0.88979(8) 0.29043(7) 0.0240(3) Uani 1 1 d . . . . .
H13 H 0.473287 0.913996 0.266167 0.029 Uiso 1 1 calc R U . . .
C14 C 0.53722(15) 0.65576(8) 0.29415(6) 0.0209(3) Uani 1 1 d . . . . .
C15 C 0.70367(14) 0.67123(8) 0.32996(6) 0.0200(3) Uani 1 1 d . . . . .
C16 C 0.81191(15) 0.64289(8) 0.28283(6) 0.0215(3) Uani 1 1 d . . . . .
H16A H 0.779125 0.667364 0.237358 0.026 Uiso 1 1 calc R U . . .
H16B H 0.913181 0.663808 0.301224 0.026 Uiso 1 1 calc R U . . .
C17 C 0.87418(15) 0.51590(8) 0.34534(6) 0.0245(3) Uani 1 1 d . . . . .
H17A H 0.974196 0.538764 0.363407 0.029 Uiso 1 1 calc R U . . .
H17B H 0.882908 0.454781 0.342114 0.029 Uiso 1 1 calc R U . . .
C18 C 0.76727(16) 0.53791(8) 0.39329(7) 0.0255(3) Uani 1 1 d . . . . .
H18A H 0.670153 0.510642 0.377023 0.031 Uiso 1 1 calc R U . . .
H18B H 0.808159 0.516100 0.438987 0.031 Uiso 1 1 calc R U . . .
C19 C 0.90869(15) 0.52648(8) 0.22677(7) 0.0247(3) Uani 1 1 d . . . . .
H19A H 0.923184 0.465505 0.228572 0.030 Uiso 1 1 calc R U . . .
H19B H 1.007728 0.552999 0.238799 0.030 Uiso 1 1 calc R U . . .
C20 C 0.83531(15) 0.55204(8) 0.15429(7) 0.0242(3) Uani 1 1 d . . . . .
C21 C 0.67903(17) 0.54746(9) 0.13233(7) 0.0310(3) Uani 1 1 d . . . . .
H21 H 0.618300 0.530985 0.163255 0.037 Uiso 1 1 calc R U . . .
C22 C 0.61240(19) 0.56712(11) 0.06495(8) 0.0391(4) Uani 1 1 d . . . . .
H22 H 0.507491 0.564379 0.051150 0.047 Uiso 1 1 calc R U . . .
C23 C 0.7016(2) 0.59089(11) 0.01802(8) 0.0423(4) Uani 1 1 d . . . . .
H23 H 0.657237 0.602896 -0.027480 0.051 Uiso 1 1 calc R U . . .
C24 C 0.8574(2) 0.59653(10) 0.03968(8) 0.0383(4) Uani 1 1 d . . . . .
H24 H 0.918019 0.612464 0.008561 0.046 Uiso 1 1 calc R U . . .
C25 C 0.92335(17) 0.57859(9) 0.10732(7) 0.0287(3) Uani 1 1 d . . . . .
H25 H 1.027734 0.584324 0.121626 0.034 Uiso 1 1 calc R U . . .
C26 C 0.63410(15) 0.64877(9) 0.44186(7) 0.0257(3) Uani 1 1 d . . . . .
H26A H 0.547357 0.611416 0.429320 0.031 Uiso 1 1 calc R U . . .
H26B H 0.598476 0.706581 0.433353 0.031 Uiso 1 1 calc R U . . .
C27 C 0.69834(15) 0.63847(8) 0.51786(6) 0.0244(3) Uani 1 1 d . . . . .
C28 C 0.62257(18) 0.59044(10) 0.55940(7) 0.0337(3) Uani 1 1 d . . . . .
H28 H 0.535573 0.560824 0.539506 0.040 Uiso 1 1 calc R U . . .
C29 C 0.67445(19) 0.58581(10) 0.63026(7) 0.0370(4) Uani 1 1 d . . . . .
H29 H 0.623813 0.552299 0.657347 0.044 Uiso 1 1 calc R U . . .
C30 C 0.80130(18) 0.63111(10) 0.66020(7) 0.0337(3) Uani 1 1 d . . . . .
H30 H 0.834742 0.629732 0.707756 0.040 Uiso 1 1 calc R U . . .
C31 C 0.87861(18) 0.67861(11) 0.61929(8) 0.0370(4) Uani 1 1 d . . . . .
H31 H 0.964799 0.708778 0.639374 0.044 Uiso 1 1 calc R U . . .
C32 C 0.82838(17) 0.68148(10) 0.54856(7) 0.0329(3) Uani 1 1 d . . . . .
H32 H 0.882470 0.712607 0.521358 0.040 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
S1 O1 1.4208(10) . ?
S1 O2 1.4248(10) . ?
S1 N1 1.6837(11) . ?
S1 C1 1.7553(14) . ?
O3 C14 1.2006(16) . ?
N1 C8 1.4460(16) . ?
N1 C14 1.4372(16) . ?
N2 C16 1.4494(16) . ?
N2 C17 1.4617(16) . ?
N2 C19 1.4623(16) . ?
N3 C15 1.4671(15) . ?
N3 C18 1.4706(17) . ?
N3 C26 1.4700(16) . ?
C1 C2 1.389(2) . ?
C1 C6 1.388(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(3) . ?
C4 C5 1.394(3) . ?
C4 C7 1.506(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(2) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.3891(18) . ?
C8 C13 1.3883(18) . ?
C9 C10 1.3834(18) . ?
C9 C15 1.4999(17) . ?
C10 H10 0.9300 . ?
C10 C11 1.3878(19) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.3934(19) . ?
C13 H13 0.9300 . ?
C14 C15 1.5454(17) . ?
C15 C16 1.5350(17) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.5119(18) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.5116(18) . ?
C20 C21 1.389(2) . ?
C20 C25 1.3930(19) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(2) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.5103(18) . ?
C27 C28 1.3866(19) . ?
C27 C32 1.385(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.390(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.378(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.382(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(2) . ?
C32 H32 0.9300 . ?

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
O1 S1 O2 120.30(6) . . ?
O1 S1 N1 107.09(6) . . ?
O1 S1 C1 110.26(6) . . ?
O2 S1 N1 106.18(6) . . ?
O2 S1 C1 109.28(7) . . ?
N1 S1 C1 102.09(6) . . ?
C8 N1 S1 122.36(9) . . ?
C14 N1 S1 120.22(9) . . ?
C14 N1 C8 108.60(10) . . ?
C16 N2 C17 108.51(10) . . ?
C16 N2 C19 110.41(10) . . ?
C17 N2 C19 112.12(10) . . ?
C15 N3 C18 113.51(10) . . ?
C15 N3 C26 111.96(10) . . ?
C26 N3 C18 110.58(10) . . ?
C2 C1 S1 119.70(11) . . ?
C6 C1 S1 118.92(11) . . ?
C6 C1 C2 121.17(13) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.82(15) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.44(16) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 118.44(15) . . ?
C3 C4 C7 120.66(19) . . ?
C5 C4 C7 120.88(19) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.26(16) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 H6 120.6 . . ?
C5 C6 C1 118.79(15) . . ?
C5 C6 H6 120.6 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 N1 109.32(11) . . ?
C13 C8 N1 129.14(12) . . ?
C13 C8 C9 121.47(12) . . ?
C8 C9 C15 111.41(11) . . ?
C10 C9 C8 120.62(12) . . ?
C10 C9 C15 127.69(12) . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.67(12) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.38(12) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.53(12) . . ?
C13 C12 H12 119.2 . . ?
C8 C13 C12 117.32(12) . . ?
C8 C13 H13 121.3 . . ?
C12 C13 H13 121.3 . . ?
O3 C14 N1 124.55(12) . . ?
O3 C14 C15 127.17(12) . . ?
N1 C14 C15 108.19(10) . . ?
N3 C15 C9 113.03(10) . . ?
N3 C15 C14 113.34(10) . . ?
N3 C15 C16 110.31(10) . . ?
C9 C15 C14 101.88(10) . . ?
C9 C15 C16 107.69(10) . . ?
C16 C15 C14 110.20(10) . . ?
N2 C16 C15 111.62(10) . . ?
N2 C16 H16A 109.3 . . ?
N2 C16 H16B 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
N2 C17 H17A 109.8 . . ?
N2 C17 H17B 109.8 . . ?
N2 C17 C18 109.57(11) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
N3 C18 C17 112.06(10) . . ?
N3 C18 H18A 109.2 . . ?
N3 C18 H18B 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N2 C19 H19A 109.3 . . ?
N2 C19 H19B 109.3 . . ?
N2 C19 C20 111.70(11) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C21 C20 C19 120.87(12) . . ?
C21 C20 C25 118.40(12) . . ?
C25 C20 C19 120.71(12) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.86(14) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.26(15) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.25(14) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.38(15) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.80(14) . . ?
C24 C25 H25 119.6 . . ?
N3 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
N3 C26 C27 113.41(11) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C28 C27 C26 120.63(13) . . ?
C32 C27 C26 120.79(12) . . ?
C32 C27 C28 118.43(12) . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.10(14) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.68(14) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.75(13) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.31(14) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.68(13) . . ?
C31 C32 H32 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C8 C9 149.20(9) . . . . ?
S1 N1 C8 C13 -33.94(17) . . . . ?
S1 N1 C14 O3 22.37(17) . . . . ?
S1 N1 C14 C15 -154.34(8) . . . . ?
S1 C1 C2 C3 173.21(11) . . . . ?
S1 C1 C6 C5 -173.32(12) . . . . ?
O1 S1 N1 C8 170.40(9) . . . . ?
O1 S1 N1 C14 -45.90(11) . . . . ?
O1 S1 C1 C2 26.44(13) . . . . ?
O1 S1 C1 C6 -158.74(11) . . . . ?
O2 S1 N1 C8 40.70(11) . . . . ?
O2 S1 N1 C14 -175.60(9) . . . . ?
O2 S1 C1 C2 160.77(11) . . . . ?
O2 S1 C1 C6 -24.41(13) . . . . ?
O3 C14 C15 N3 -47.13(17) . . . . ?
O3 C14 C15 C9 -168.88(12) . . . . ?
O3 C14 C15 C16 77.03(16) . . . . ?
N1 S1 C1 C2 -87.10(12) . . . . ?
N1 S1 C1 C6 87.72(12) . . . . ?
N1 C8 C9 C10 177.83(11) . . . . ?
N1 C8 C9 C15 3.44(13) . . . . ?
N1 C8 C13 C12 -177.63(12) . . . . ?
N1 C14 C15 N3 129.46(11) . . . . ?
N1 C14 C15 C9 7.72(12) . . . . ?
N1 C14 C15 C16 -106.38(11) . . . . ?
N2 C17 C18 N3 -56.73(14) . . . . ?
N2 C19 C20 C21 -37.36(17) . . . . ?
N2 C19 C20 C25 144.39(12) . . . . ?
N3 C15 C16 N2 54.76(14) . . . . ?
N3 C26 C27 C28 -129.38(14) . . . . ?
N3 C26 C27 C32 55.18(18) . . . . ?
C1 S1 N1 C8 -73.74(10) . . . . ?
C1 S1 N1 C14 69.97(10) . . . . ?
C1 C2 C3 C4 -0.6(2) . . . . ?
C2 C1 C6 C5 1.4(2) . . . . ?
C2 C3 C4 C5 2.7(2) . . . . ?
C2 C3 C4 C7 -175.75(16) . . . . ?
C3 C4 C5 C6 -2.8(2) . . . . ?
C4 C5 C6 C1 0.8(2) . . . . ?
C6 C1 C2 C3 -1.5(2) . . . . ?
C7 C4 C5 C6 175.68(16) . . . . ?
C8 N1 C14 O3 170.52(12) . . . . ?
C8 N1 C14 C15 -6.18(12) . . . . ?
C8 C9 C10 C11 0.22(18) . . . . ?
C8 C9 C15 N3 -128.76(11) . . . . ?
C8 C9 C15 C14 -6.80(13) . . . . ?
C8 C9 C15 C16 109.14(11) . . . . ?
C9 C8 C13 C12 -1.10(18) . . . . ?
C9 C10 C11 C12 -0.66(19) . . . . ?
C9 C15 C16 N2 178.53(10) . . . . ?
C10 C9 C15 N3 57.34(17) . . . . ?
C10 C9 C15 C14 179.30(12) . . . . ?
C10 C9 C15 C16 -64.76(16) . . . . ?
C10 C11 C12 C13 0.2(2) . . . . ?
C11 C12 C13 C8 0.65(19) . . . . ?
C13 C8 C9 C10 0.69(18) . . . . ?
C13 C8 C9 C15 -173.71(11) . . . . ?
C14 N1 C8 C9 1.86(13) . . . . ?
C14 N1 C8 C13 178.72(12) . . . . ?
C14 C15 C16 N2 -71.14(13) . . . . ?
C15 N3 C18 C17 50.44(14) . . . . ?
C15 N3 C26 C27 -157.20(11) . . . . ?
C15 C9 C10 C11 173.62(12) . . . . ?
C16 N2 C17 C18 62.31(13) . . . . ?
C16 N2 C19 C20 -67.54(14) . . . . ?
C17 N2 C16 C15 -62.16(13) . . . . ?
C17 N2 C19 C20 171.33(11) . . . . ?
C18 N3 C15 C9 -168.86(11) . . . . ?
C18 N3 C15 C14 75.87(13) . . . . ?
C18 N3 C15 C16 -48.23(14) . . . . ?
C18 N3 C26 C27 75.16(14) . . . . ?
C19 N2 C16 C15 174.59(10) . . . . ?
C19 N2 C17 C18 -175.48(11) . . . . ?
C19 C20 C21 C22 -176.98(14) . . . . ?
C19 C20 C25 C24 175.61(13) . . . . ?
C20 C21 C22 C23 0.7(2) . . . . ?
C21 C20 C25 C24 -2.7(2) . . . . ?
C21 C22 C23 C24 -1.4(3) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C23 C24 C25 C20 2.0(2) . . . . ?
C25 C20 C21 C22 1.3(2) . . . . ?
C26 N3 C15 C9 65.08(14) . . . . ?
C26 N3 C15 C14 -50.20(14) . . . . ?
C26 N3 C15 C16 -174.30(10) . . . . ?
C26 N3 C18 C17 177.24(10) . . . . ?
C26 C27 C28 C29 -175.03(14) . . . . ?
C26 C27 C32 C31 173.57(14) . . . . ?
C27 C28 C29 C30 1.5(2) . . . . ?
C28 C27 C32 C31 -2.0(2) . . . . ?
C28 C29 C30 C31 -2.0(2) . . . . ?
C29 C30 C31 C32 0.6(3) . . . . ?
C30 C31 C32 C27 1.4(3) . . . . ?
C32 C27 C28 C29 0.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.272
_oxdiff_exptl_absorpt_empirical_full_min 0.738
####################################################################### 
# 
# 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_p648
_database_code_depnum_ccdc_archive 'CCDC 2296400'
loop_
_audit_author_name
_audit_author_address
'Shiyong Peng'
;Wuyi University
China
;
_audit_update_record             
;
2023-09-21 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_audit_creation_date             2023-09-15
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H28 N4 O6 S'
_chemical_formula_sum            'C31 H28 N4 O6 S'
_chemical_formula_weight         584.63
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1078(3)
_cell_length_b                   9.8109(2)
_cell_length_c                   20.5476(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.510(3)
_cell_angle_gamma                90
_cell_volume                     2740.43(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4157
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.4430
_cell_measurement_theta_min      3.3790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69145
_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            'light yellow'
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10777
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.941
_diffrn_reflns_theta_min         3.416
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  30.00   1.00    1.20    --  -41.11  57.00 -60.00   91
  2  ω     69.00  95.00   1.00    1.20    --   41.11-125.00 -60.00   26
  3  ω     39.00 125.00   1.00    2.50    --  107.58 -45.00  60.00   86
  4  ω     78.00 104.00   1.00    2.50    --  107.58 -94.00  30.00   26
  5  ω     59.00  90.00   1.00    2.50    --  107.58 -94.00 150.00   31
  6  ω     78.00 141.00   1.00    2.50    --  107.58  61.00   0.00   63
  7  ω     79.00 169.00   1.00    2.50    --  107.58  30.00-120.00   90
  8  ω    110.00 171.00   1.00    2.50    --  107.58 125.00-150.00   61
  9  ω    132.00 158.00   1.00    2.50    --  107.58 125.00-180.00   26
 10  ω     31.00 107.00   1.00    2.50    --  107.58 -94.00 -90.00   76
 11  ω   -109.00 -13.00   1.00    1.20    --  -41.11 -57.00 150.00   96
;
_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      -0.0767469000
_diffrn_orient_matrix_UB_12      -0.0680388000
_diffrn_orient_matrix_UB_13      0.0304716000
_diffrn_orient_matrix_UB_21      -0.0775889000
_diffrn_orient_matrix_UB_22      0.0123189000
_diffrn_orient_matrix_UB_23      -0.0686007000
_diffrn_orient_matrix_UB_31      0.0304675000
_diffrn_orient_matrix_UB_32      -0.1410132000
_diffrn_orient_matrix_UB_33      -0.0205009000
_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                4308
_reflns_number_total             5407
_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 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.049
_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)+(0.0836P)²+0.6167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1627
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16),
 C19(H19), C20(H20), C22(H22), C23(H23), C27(H27), C28(H28), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), 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
S1 S 0.29406(4) 1.02640(6) 0.51106(3) 0.01911(17) Uani 1 1 d . . . . .
O1 O 0.39702(15) 0.6348(2) 0.85172(9) 0.0301(4) Uani 1 1 d . . . . .
O2 O 0.41175(12) 0.76925(18) 0.51396(9) 0.0242(4) Uani 1 1 d . . . . .
O3 O 0.34425(13) 1.03542(18) 0.45950(9) 0.0239(4) Uani 1 1 d . . . . .
O4 O 0.20806(12) 1.10601(18) 0.50699(9) 0.0246(4) Uani 1 1 d . . . . .
O5 O 0.36956(18) 0.5039(3) 0.14254(11) 0.0488(6) Uani 1 1 d . . . . .
O6 O 0.37557(18) 0.2849(3) 0.15725(11) 0.0477(6) Uani 1 1 d . . . . .
N1 N 0.32468(14) 0.5245(2) 0.57549(10) 0.0192(4) Uani 1 1 d . . . . .
N2 N 0.33481(15) 0.4815(2) 0.44104(10) 0.0216(4) Uani 1 1 d . . . . .
N3 N 0.26067(14) 0.8619(2) 0.51414(10) 0.0198(4) Uani 1 1 d . . . . .
N4 N 0.36769(17) 0.4023(3) 0.17683(12) 0.0357(6) Uani 1 1 d . . . . .
C1 C 0.34282(17) 0.5636(3) 0.64494(12) 0.0205(5) Uani 1 1 d . . . . .
C2 C 0.3508(2) 0.4581(3) 0.69201(14) 0.0281(6) Uani 1 1 d . . . . .
H2 H 0.343047 0.366406 0.676685 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3698(2) 0.4848(3) 0.76023(14) 0.0317(6) Uani 1 1 d . . . . .
H3 H 0.376272 0.411675 0.791432 0.038 Uiso 1 1 calc R U . . .
C4 C 0.37951(18) 0.6186(3) 0.78332(12) 0.0240(5) Uani 1 1 d . . . . .
C5 C 0.3707(2) 0.7239(3) 0.73763(13) 0.0276(5) Uani 1 1 d . . . . .
H5 H 0.376294 0.815717 0.752916 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3533(2) 0.6954(3) 0.66876(13) 0.0273(5) Uani 1 1 d . . . . .
H6 H 0.348760 0.768500 0.637757 0.033 Uiso 1 1 calc R U . . .
C7 C 0.40722(18) 0.4511(3) 0.56046(12) 0.0228(5) Uani 1 1 d . . . . .
H7A H 0.433302 0.382807 0.596260 0.027 Uiso 1 1 calc R U . . .
H7B H 0.460678 0.516151 0.560051 0.027 Uiso 1 1 calc R U . . .
C8 C 0.37472(18) 0.3804(2) 0.49293(12) 0.0218(5) Uani 1 1 d . . . . .
H8A H 0.431369 0.333473 0.482946 0.026 Uiso 1 1 calc R U . . .
H8B H 0.323941 0.311283 0.493851 0.026 Uiso 1 1 calc R U . . .
C9 C 0.24934(17) 0.5489(3) 0.45376(12) 0.0193(5) Uani 1 1 d . . . . .
H9A H 0.196888 0.480674 0.451531 0.023 Uiso 1 1 calc R U . . .
H9B H 0.223894 0.617491 0.418003 0.023 Uiso 1 1 calc R U . . .
C10 C 0.27409(16) 0.6201(2) 0.52361(11) 0.0174(5) Uani 1 1 d . . . . .
C11 C 0.32838(17) 0.7548(2) 0.51686(12) 0.0185(5) Uani 1 1 d . . . . .
C12 C 0.18009(16) 0.6725(2) 0.53595(11) 0.0178(5) Uani 1 1 d . . . . .
C13 C 0.10661(18) 0.5979(3) 0.55210(12) 0.0226(5) Uani 1 1 d . . . . .
H13 H 0.109890 0.501213 0.554442 0.027 Uiso 1 1 calc R U . . .
C14 C 0.02735(18) 0.6678(3) 0.56490(13) 0.0250(5) Uani 1 1 d . . . . .
H14 H -0.023964 0.618638 0.576286 0.030 Uiso 1 1 calc R U . . .
C15 C 0.02326(17) 0.8081(3) 0.56108(12) 0.0245(5) Uani 1 1 d . . . . .
H15 H -0.030611 0.854300 0.570725 0.029 Uiso 1 1 calc R U . . .
C16 C 0.09627(17) 0.8840(3) 0.54340(12) 0.0219(5) Uani 1 1 d . . . . .
H16 H 0.092515 0.980503 0.540072 0.026 Uiso 1 1 calc R U . . .
C17 C 0.17420(16) 0.8132(3) 0.53094(11) 0.0185(5) Uani 1 1 d . . . . .
C18 C 0.37722(17) 1.0535(2) 0.59051(13) 0.0212(5) Uani 1 1 d . . . . .
C19 C 0.33989(19) 1.0704(3) 0.64647(13) 0.0247(5) Uani 1 1 d . . . . .
H19 H 0.270973 1.068689 0.641433 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4048(2) 1.0896(3) 0.70915(14) 0.0266(5) Uani 1 1 d . . . . .
H20 H 0.380173 1.100859 0.747574 0.032 Uiso 1 1 calc R U . . .
C21 C 0.5065(2) 1.0927(3) 0.71690(14) 0.0286(6) Uani 1 1 d . . . . .
C22 C 0.47738(19) 1.0552(3) 0.59660(14) 0.0259(5) Uani 1 1 d . . . . .
H22 H 0.501881 1.043235 0.558183 0.031 Uiso 1 1 calc R U . . .
C23 C 0.54101(19) 1.0749(3) 0.66018(14) 0.0314(6) Uani 1 1 d . . . . .
H23 H 0.609898 1.076192 0.665067 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5766(2) 1.1131(4) 0.78560(16) 0.0410(7) Uani 1 1 d . . . . .
H24A H 0.556727 1.193573 0.806991 0.061 Uiso 1 1 calc R U . . .
H24B H 0.643292 1.126381 0.780971 0.061 Uiso 1 1 calc R U . . .
H24C H 0.575257 1.032629 0.813603 0.061 Uiso 1 1 calc R U . . .
C25 C 0.4077(2) 0.7689(3) 0.87737(14) 0.0330(6) Uani 1 1 d . . . . .
H25A H 0.348295 0.821438 0.856483 0.049 Uiso 1 1 calc R U . . .
H25B H 0.464676 0.811968 0.867034 0.049 Uiso 1 1 calc R U . . .
H25C H 0.417652 0.766478 0.926417 0.049 Uiso 1 1 calc R U . . .
C26 C 0.33810(17) 0.4582(3) 0.37499(12) 0.0213(5) Uani 1 1 d . . . . .
C27 C 0.31665(19) 0.5650(3) 0.32724(14) 0.0276(6) Uani 1 1 d . . . . .
H27 H 0.295272 0.650682 0.339591 0.033 Uiso 1 1 calc R U . . .
C28 C 0.3264(2) 0.5462(3) 0.26284(14) 0.0309(6) Uani 1 1 d . . . . .
H28 H 0.312806 0.618944 0.231174 0.037 Uiso 1 1 calc R U . . .
C29 C 0.35617(19) 0.4208(3) 0.24459(13) 0.0284(6) Uani 1 1 d . . . . .
C30 C 0.37595(19) 0.3139(3) 0.28959(14) 0.0296(6) Uani 1 1 d . . . . .
H30 H 0.395516 0.228010 0.276170 0.036 Uiso 1 1 calc R U . . .
C31 C 0.36716(19) 0.3323(3) 0.35438(13) 0.0258(5) Uani 1 1 d . . . . .
H31 H 0.380994 0.258507 0.385441 0.031 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
S1 O3 1.4257(17) . ?
S1 O4 1.4265(17) . ?
S1 N3 1.687(2) . ?
S1 C18 1.757(3) . ?
O1 C4 1.370(3) . ?
O1 C25 1.410(3) . ?
O2 C11 1.202(3) . ?
O5 N4 1.225(4) . ?
O6 N4 1.235(4) . ?
N1 C1 1.433(3) . ?
N1 C7 1.471(3) . ?
N1 C10 1.456(3) . ?
N2 C8 1.455(3) . ?
N2 C9 1.459(3) . ?
N2 C26 1.389(3) . ?
N3 C11 1.411(3) . ?
N3 C17 1.435(3) . ?
N4 C29 1.456(3) . ?
C1 C2 1.400(3) . ?
C1 C6 1.376(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(4) . ?
C4 C5 1.379(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(4) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.509(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.550(3) . ?
C10 C11 1.551(3) . ?
C10 C12 1.506(3) . ?
C12 C13 1.380(3) . ?
C12 C17 1.386(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(3) . ?
C18 C19 1.397(3) . ?
C18 C22 1.385(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(4) . ?
C21 C23 1.389(4) . ?
C21 C24 1.504(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(4) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.412(4) . ?
C26 C31 1.403(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(4) . ?
C29 C30 1.377(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(4) . ?
C31 H31 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O4 120.40(11) . . ?
O3 S1 N3 106.64(10) . . ?
O3 S1 C18 109.88(11) . . ?
O4 S1 N3 106.52(10) . . ?
O4 S1 C18 108.53(11) . . ?
N3 S1 C18 103.51(11) . . ?
C4 O1 C25 117.7(2) . . ?
C1 N1 C7 113.55(19) . . ?
C1 N1 C10 118.61(19) . . ?
C10 N1 C7 115.02(19) . . ?
C8 N2 C9 110.75(19) . . ?
C26 N2 C8 119.8(2) . . ?
C26 N2 C9 119.6(2) . . ?
C11 N3 S1 121.41(16) . . ?
C11 N3 C17 110.64(19) . . ?
C17 N3 S1 126.23(17) . . ?
O5 N4 O6 123.6(3) . . ?
O5 N4 C29 118.2(3) . . ?
O6 N4 C29 118.1(3) . . ?
C2 C1 N1 116.8(2) . . ?
C6 C1 N1 125.4(2) . . ?
C6 C1 C2 117.9(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.3(2) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
O1 C4 C3 115.7(2) . . ?
O1 C4 C5 124.7(2) . . ?
C5 C4 C3 119.5(2) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(2) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 121.4(2) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 C8 110.82(19) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
N2 C8 C7 108.9(2) . . ?
N2 C8 H8A 109.9 . . ?
N2 C8 H8B 109.9 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N2 C9 H9A 109.2 . . ?
N2 C9 H9B 109.2 . . ?
N2 C9 C10 112.22(19) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
N1 C10 C9 109.42(19) . . ?
N1 C10 C11 117.19(19) . . ?
N1 C10 C12 112.21(19) . . ?
C9 C10 C11 107.17(18) . . ?
C12 C10 C9 108.62(18) . . ?
C12 C10 C11 101.71(19) . . ?
O2 C11 N3 124.8(2) . . ?
O2 C11 C10 128.2(2) . . ?
N3 C11 C10 107.01(18) . . ?
C13 C12 C10 127.7(2) . . ?
C13 C12 C17 120.8(2) . . ?
C17 C12 C10 111.4(2) . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.4(2) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.6(2) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 121.3 . . ?
C17 C16 C15 117.4(2) . . ?
C17 C16 H16 121.3 . . ?
C12 C17 N3 108.15(19) . . ?
C16 C17 N3 130.3(2) . . ?
C16 C17 C12 121.5(2) . . ?
C19 C18 S1 118.54(18) . . ?
C22 C18 S1 119.8(2) . . ?
C22 C18 C19 121.6(2) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.9(2) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(2) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C24 120.3(3) . . ?
C23 C21 C20 118.7(2) . . ?
C23 C21 C24 121.0(2) . . ?
C18 C22 H22 120.8 . . ?
C18 C22 C23 118.3(2) . . ?
C23 C22 H22 120.8 . . ?
C21 C23 H23 119.2 . . ?
C22 C23 C21 121.6(2) . . ?
C22 C23 H23 119.2 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 C27 120.0(2) . . ?
N2 C26 C31 121.9(2) . . ?
C31 C26 C27 118.0(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 N4 119.3(3) . . ?
C30 C29 N4 119.5(3) . . ?
C30 C29 C28 121.2(2) . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.5(3) . . ?
C31 C30 H30 120.2 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.0(3) . . ?
C30 C31 H31 119.5 . . ?

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 N3 C11 O2 -3.8(3) . . . . ?
S1 N3 C11 C10 176.59(15) . . . . ?
S1 N3 C17 C12 -172.65(17) . . . . ?
S1 N3 C17 C16 5.2(4) . . . . ?
S1 C18 C19 C20 179.0(2) . . . . ?
S1 C18 C22 C23 -179.1(2) . . . . ?
O1 C4 C5 C6 179.6(2) . . . . ?
O3 S1 N3 C11 48.8(2) . . . . ?
O3 S1 N3 C17 -147.65(19) . . . . ?
O3 S1 C18 C19 169.93(19) . . . . ?
O3 S1 C18 C22 -11.2(3) . . . . ?
O4 S1 N3 C11 178.53(18) . . . . ?
O4 S1 N3 C17 -17.9(2) . . . . ?
O4 S1 C18 C19 36.4(2) . . . . ?
O4 S1 C18 C22 -144.8(2) . . . . ?
O5 N4 C29 C28 14.1(4) . . . . ?
O5 N4 C29 C30 -165.3(3) . . . . ?
O6 N4 C29 C28 -166.3(3) . . . . ?
O6 N4 C29 C30 14.3(4) . . . . ?
N1 C1 C2 C3 178.9(2) . . . . ?
N1 C1 C6 C5 179.8(2) . . . . ?
N1 C7 C8 N2 58.0(3) . . . . ?
N1 C10 C11 O2 48.3(3) . . . . ?
N1 C10 C11 N3 -132.0(2) . . . . ?
N1 C10 C12 C13 -47.3(3) . . . . ?
N1 C10 C12 C17 131.1(2) . . . . ?
N2 C9 C10 N1 -50.6(2) . . . . ?
N2 C9 C10 C11 77.4(2) . . . . ?
N2 C9 C10 C12 -173.44(19) . . . . ?
N2 C26 C27 C28 175.3(2) . . . . ?
N2 C26 C31 C30 -175.8(2) . . . . ?
N3 S1 C18 C19 -76.5(2) . . . . ?
N3 S1 C18 C22 102.3(2) . . . . ?
N4 C29 C30 C31 178.6(2) . . . . ?
C1 N1 C7 C8 164.6(2) . . . . ?
C1 N1 C10 C9 -171.85(19) . . . . ?
C1 N1 C10 C11 65.9(3) . . . . ?
C1 N1 C10 C12 -51.2(3) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C2 C1 C6 C5 -0.5(4) . . . . ?
C2 C3 C4 O1 179.2(3) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C4 C5 C6 C1 1.4(4) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
C7 N1 C1 C2 -67.0(3) . . . . ?
C7 N1 C1 C6 112.6(3) . . . . ?
C7 N1 C10 C9 49.0(2) . . . . ?
C7 N1 C10 C11 -73.2(3) . . . . ?
C7 N1 C10 C12 169.6(2) . . . . ?
C8 N2 C9 C10 58.5(3) . . . . ?
C8 N2 C26 C27 -168.3(2) . . . . ?
C8 N2 C26 C31 8.5(3) . . . . ?
C9 N2 C8 C7 -61.3(2) . . . . ?
C9 N2 C26 C27 49.0(3) . . . . ?
C9 N2 C26 C31 -134.2(2) . . . . ?
C9 C10 C11 O2 -75.0(3) . . . . ?
C9 C10 C11 N3 104.6(2) . . . . ?
C9 C10 C12 C13 73.8(3) . . . . ?
C9 C10 C12 C17 -107.8(2) . . . . ?
C10 N1 C1 C2 153.2(2) . . . . ?
C10 N1 C1 C6 -27.1(3) . . . . ?
C10 N1 C7 C8 -54.1(3) . . . . ?
C10 C12 C13 C14 176.7(2) . . . . ?
C10 C12 C17 N3 1.1(3) . . . . ?
C10 C12 C17 C16 -177.0(2) . . . . ?
C11 N3 C17 C12 -7.6(3) . . . . ?
C11 N3 C17 C16 170.2(2) . . . . ?
C11 C10 C12 C13 -173.4(2) . . . . ?
C11 C10 C12 C17 5.0(2) . . . . ?
C12 C10 C11 O2 171.1(2) . . . . ?
C12 C10 C11 N3 -9.3(2) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C13 C12 C17 N3 179.6(2) . . . . ?
C13 C12 C17 C16 1.6(4) . . . . ?
C13 C14 C15 C16 1.1(4) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C15 C16 C17 N3 -177.8(2) . . . . ?
C15 C16 C17 C12 -0.2(4) . . . . ?
C17 N3 C11 O2 -169.7(2) . . . . ?
C17 N3 C11 C10 10.7(2) . . . . ?
C17 C12 C13 C14 -1.6(4) . . . . ?
C18 S1 N3 C11 -67.1(2) . . . . ?
C18 S1 N3 C17 96.4(2) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C18 C22 C23 C21 -0.1(4) . . . . ?
C19 C18 C22 C23 -0.3(4) . . . . ?
C19 C20 C21 C23 -0.6(4) . . . . ?
C19 C20 C21 C24 -179.7(3) . . . . ?
C20 C21 C23 C22 0.5(4) . . . . ?
C22 C18 C19 C20 0.2(4) . . . . ?
C24 C21 C23 C22 179.6(3) . . . . ?
C25 O1 C4 C3 179.8(2) . . . . ?
C25 O1 C4 C5 -0.7(4) . . . . ?
C26 N2 C8 C7 153.0(2) . . . . ?
C26 N2 C9 C10 -155.8(2) . . . . ?
C26 C27 C28 C29 0.9(4) . . . . ?
C27 C26 C31 C30 1.0(4) . . . . ?
C27 C28 C29 N4 -179.1(2) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C28 C29 C30 C31 -0.8(4) . . . . ?
C29 C30 C31 C26 0.2(4) . . . . ?
C31 C26 C27 C28 -1.5(4) . . . . ?

_olex2_date_sample_data_collection 2023-09-15
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.602
_oxdiff_exptl_absorpt_empirical_full_min 0.678
####################################################################### 
# 
# 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_p925
_database_code_depnum_ccdc_archive 'CCDC 2285029'
loop_
_audit_author_name
_audit_author_address
'Shiyong Peng'
;Wuyi University
China
;
_audit_update_record             
;
2023-07-27 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_audit_creation_date             2023-02-28
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H25 N3 O3 S'
_chemical_formula_sum            'C25 H25 N3 O3 S'
_chemical_formula_weight         447.54
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8264(10)
_cell_length_b                   10.1478(9)
_cell_length_c                   11.3909(10)
_cell_angle_alpha                78.618(7)
_cell_angle_beta                 89.893(8)
_cell_angle_gamma                88.457(7)
_cell_volume                     1113.10(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3052
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      73.3740
_cell_measurement_theta_min      3.9560
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.800
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60763
_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            'light colourless'
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7227
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         3.959
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  -4.00   1.00    1.54    --  -40.73 125.00 -60.00   37
  2  ω   -128.00  -9.00   1.00    1.54    --  -40.73   0.00  30.00  119
  3  ω     27.00  93.00   1.00    1.54    --   40.73-125.00 120.00   66
  4  ω     33.00  93.00   1.00    2.00    --  107.58 -77.00 -90.00   60
  5  ω    108.00 137.00   1.00    2.00    --  107.58 -77.00-120.00   29
  6  ω     52.00 110.00   1.00    2.00    --  107.58-125.00-150.00   58
  7  ω     56.00  88.00   1.00    2.00    --  107.58 -77.00-120.00   32
  8  ω     83.00 166.00   1.00    2.00    --  107.58  45.00  60.00   83
  9  ω     82.00 178.00   1.00    2.00    --  107.58  45.00 150.00   96
 10  ω    102.00 150.00   1.00    2.00    --  107.58 125.00-150.00   48
 11  ω    140.00 167.00   1.00    2.00    --  107.58 125.00-180.00   27
 12  ω    -66.00   1.00   1.00    1.54    --  -41.23  37.00-120.00   67
 13  ω     37.00  63.00   1.00    1.54    --   41.23  37.00-180.00   26
 14  ω     32.00  90.00   1.00    1.54    --   41.23-125.00 -30.00   58
 15  ω     82.00 109.00   1.00    2.00    --  106.95 -94.00-120.00   27
 16  ω     86.00 148.00   1.00    2.00    --  106.95  45.00-150.00   62
 17  ω     76.00 125.00   1.00    2.00    --  106.95  77.00 -60.00   49
 18  ω     81.00 121.00   1.00    2.00    --  106.95-125.00  60.00   40
 19  ω     88.00 114.00   1.00    2.00    --  106.95  45.00 -90.00   26
 20  ω    128.00 168.00   1.00    2.00    --  106.95  45.00 -90.00   40
 21  ω     25.00  76.00   1.00    2.00    --  106.95 -94.00-120.00   51
 22  ω    141.00 169.00   1.00    2.00    --  106.95  77.00 -60.00   28
 23  ω     41.00  75.00   1.00    2.00    --  106.95-125.00  60.00   34
 24  ω     54.00 101.00   1.00    2.00    --  106.95-125.00 150.00   47
 25  ω    125.00 151.00   1.00    2.00    --  106.95 125.00 120.00   26
;
_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      0.0657337000
_diffrn_orient_matrix_UB_12      0.1171371000
_diffrn_orient_matrix_UB_13      -0.0862505000
_diffrn_orient_matrix_UB_21      -0.0611952000
_diffrn_orient_matrix_UB_22      -0.0494256000
_diffrn_orient_matrix_UB_23      -0.1074804000
_diffrn_orient_matrix_UB_31      -0.1285692000
_diffrn_orient_matrix_UB_32      0.0885226000
_diffrn_orient_matrix_UB_33      0.0064603000
_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                3071
_reflns_number_total             3891
_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 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3891
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0928
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1473P)²+1.8069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2552
_refine_ls_wR_factor_ref         0.2731
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C21(H21), C22(H22), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.70448(11) 0.83988(10) 0.92382(10) 0.0407(4) Uani 1 1 d . . . . .
O1 O 0.7663(3) 0.9669(3) 0.8890(3) 0.0497(9) Uani 1 1 d . . . . .
O2 O 0.7285(4) 0.7616(3) 1.0383(3) 0.0523(9) Uani 1 1 d . . . . .
O3 O 0.7126(4) 0.5321(3) 0.9344(3) 0.0500(9) Uani 1 1 d . . . . .
N1 N 0.7609(4) 0.7463(3) 0.8272(3) 0.0396(9) Uani 1 1 d . . . . .
N2 N 0.8034(4) 0.4484(3) 0.7010(3) 0.0370(8) Uani 1 1 d . . . . .
N3 N 1.0019(5) 0.3990(4) 0.8863(4) 0.0499(10) Uani 1 1 d . . . . .
H3 H 1.084(7) 0.384(6) 0.928(6) 0.065(17) Uiso 1 1 d . . . . .
C1 C 0.8558(4) 0.6894(4) 0.6586(4) 0.0364(9) Uani 1 1 d . . . . .
C2 C 0.9036(5) 0.7115(5) 0.5429(4) 0.0458(11) Uani 1 1 d . . . . .
H2 H 0.941632 0.639313 0.510690 0.055 Uiso 1 1 calc R U . . .
C3 C 0.8956(5) 0.8401(5) 0.4740(5) 0.0505(12) Uani 1 1 d . . . . .
H3A H 0.929070 0.856867 0.394300 0.061 Uiso 1 1 calc R U . . .
C4 C 0.8383(5) 0.9449(5) 0.5221(5) 0.0494(12) Uani 1 1 d . . . . .
H4 H 0.830965 1.032292 0.473392 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7919(5) 0.9251(4) 0.6384(5) 0.0449(11) Uani 1 1 d . . . . .
H5 H 0.754596 0.997594 0.670733 0.054 Uiso 1 1 calc R U . . .
C6 C 0.8017(4) 0.7958(4) 0.7067(4) 0.0372(9) Uani 1 1 d . . . . .
C7 C 0.7662(5) 0.6029(4) 0.8508(4) 0.0385(10) Uani 1 1 d . . . . .
C8 C 0.8540(5) 0.5599(4) 0.7508(4) 0.0366(10) Uani 1 1 d . . . . .
C9 C 0.9988(5) 0.5259(5) 0.8013(5) 0.0464(11) Uani 1 1 d . . . . .
H9A H 1.062432 0.520356 0.734881 0.056 Uiso 1 1 calc R U . . .
H9B H 1.028946 0.598316 0.841372 0.056 Uiso 1 1 calc R U . . .
C11 C 0.9672(6) 0.2923(5) 0.8240(5) 0.0540(13) Uani 1 1 d . . . . .
H11A H 0.976665 0.203974 0.879082 0.065 Uiso 1 1 calc R U . . .
H11B H 1.029896 0.292313 0.755797 0.065 Uiso 1 1 calc R U . . .
C12 C 0.8241(5) 0.3146(4) 0.7794(4) 0.0471(12) Uani 1 1 d . . . . .
H12A H 0.801514 0.244074 0.734326 0.057 Uiso 1 1 calc R U . . .
H12B H 0.761632 0.306785 0.848567 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6607(5) 0.4697(4) 0.6616(4) 0.0393(10) Uani 1 1 d . . . . .
H13A H 0.645436 0.564616 0.621180 0.047 Uiso 1 1 calc R U . . .
H13B H 0.600315 0.451567 0.732309 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6255(5) 0.3784(4) 0.5766(4) 0.0399(10) Uani 1 1 d . . . . .
C15 C 0.5225(5) 0.2873(5) 0.6018(5) 0.0466(11) Uani 1 1 d . . . . .
H15 H 0.472124 0.281554 0.673803 0.056 Uiso 1 1 calc R U . . .
C16 C 0.4918(6) 0.2039(5) 0.5231(5) 0.0544(13) Uani 1 1 d . . . . .
H16 H 0.421208 0.141135 0.541765 0.065 Uiso 1 1 calc R U . . .
C17 C 0.5631(6) 0.2119(6) 0.4181(5) 0.0593(14) Uani 1 1 d . . . . .
H17 H 0.541196 0.155603 0.363794 0.071 Uiso 1 1 calc R U . . .
C18 C 0.6669(6) 0.3025(6) 0.3921(5) 0.0639(15) Uani 1 1 d . . . . .
H18 H 0.717500 0.307978 0.320248 0.077 Uiso 1 1 calc R U . . .
C19 C 0.6967(6) 0.3851(6) 0.4716(5) 0.0550(13) Uani 1 1 d . . . . .
H19 H 0.767682 0.447594 0.453192 0.066 Uiso 1 1 calc R U . . .
C20 C 0.5283(5) 0.8602(4) 0.8972(4) 0.0366(9) Uani 1 1 d . . . . .
C21 C 0.4762(5) 0.9844(4) 0.8384(4) 0.0387(10) Uani 1 1 d . . . . .
H21 H 0.534457 1.057603 0.812615 0.046 Uiso 1 1 calc R U . . .
C22 C 0.3380(5) 0.9986(4) 0.8187(4) 0.0409(10) Uani 1 1 d . . . . .
H22 H 0.300632 1.083063 0.779338 0.049 Uiso 1 1 calc R U . . .
C23 C 0.2517(5) 0.8916(4) 0.8551(4) 0.0401(10) Uani 1 1 d . . . . .
C24 C 0.3073(5) 0.7688(4) 0.9123(4) 0.0412(10) Uani 1 1 d . . . . .
H24 H 0.249340 0.695058 0.936884 0.049 Uiso 1 1 calc R U . . .
C25 C 0.4458(5) 0.7515(4) 0.9343(4) 0.0420(11) Uani 1 1 d . . . . .
H25 H 0.483240 0.667215 0.973883 0.050 Uiso 1 1 calc R U . . .
C26 C 0.1005(5) 0.9087(5) 0.8346(6) 0.0558(13) Uani 1 1 d . . . . .
H26A H 0.069793 0.996815 0.848974 0.084 Uiso 1 1 calc R U . . .
H26B H 0.053680 0.837832 0.889672 0.084 Uiso 1 1 calc R U . . .
H26C H 0.079415 0.902548 0.751829 0.084 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
S1 O1 1.424(4) . ?
S1 O2 1.404(4) . ?
S1 N1 1.674(4) . ?
S1 C20 1.758(5) . ?
O3 C7 1.203(6) . ?
N1 C6 1.426(6) . ?
N1 C7 1.426(5) . ?
N2 C8 1.461(5) . ?
N2 C12 1.480(5) . ?
N2 C13 1.469(6) . ?
N3 H3 0.94(7) . ?
N3 C9 1.450(6) . ?
N3 C11 1.455(6) . ?
C1 C2 1.377(7) . ?
C1 C6 1.396(6) . ?
C1 C8 1.512(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(7) . ?
C3 H3A 0.9500 . ?
C3 C4 1.395(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(6) . ?
C7 C8 1.551(6) . ?
C8 C9 1.540(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.492(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.514(6) . ?
C14 C15 1.380(6) . ?
C14 C19 1.376(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(6) . ?
C20 C25 1.384(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(7) . ?
C23 C24 1.386(6) . ?
C23 C26 1.505(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(7) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
O1 S1 N1 105.9(2) . . ?
O1 S1 C20 109.0(2) . . ?
O2 S1 O1 120.3(2) . . ?
O2 S1 N1 105.79(19) . . ?
O2 S1 C20 109.8(2) . . ?
N1 S1 C20 104.95(19) . . ?
C6 N1 S1 125.9(3) . . ?
C6 N1 C7 109.3(3) . . ?
C7 N1 S1 124.6(3) . . ?
C8 N2 C12 114.3(3) . . ?
C8 N2 C13 112.6(3) . . ?
C13 N2 C12 110.8(4) . . ?
C9 N3 H3 112(4) . . ?
C9 N3 C11 108.8(4) . . ?
C11 N3 H3 114(4) . . ?
C2 C1 C6 120.4(4) . . ?
C2 C1 C8 129.2(4) . . ?
C6 C1 C8 110.4(4) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.3(4) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3A 120.1 . . ?
C2 C3 C4 119.7(5) . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(4) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 121.1 . . ?
C4 C5 C6 117.7(4) . . ?
C6 C5 H5 121.1 . . ?
C1 C6 N1 109.2(4) . . ?
C5 C6 N1 129.8(4) . . ?
C5 C6 C1 121.0(4) . . ?
O3 C7 N1 124.9(4) . . ?
O3 C7 C8 128.2(4) . . ?
N1 C7 C8 106.9(4) . . ?
N2 C8 C1 112.0(3) . . ?
N2 C8 C7 116.0(4) . . ?
N2 C8 C9 110.2(3) . . ?
C1 C8 C7 101.3(3) . . ?
C1 C8 C9 109.1(4) . . ?
C9 C8 C7 107.7(4) . . ?
N3 C9 C8 110.6(4) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N3 C11 H11A 109.8 . . ?
N3 C11 H11B 109.8 . . ?
N3 C11 C12 109.2(4) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
N2 C12 C11 111.9(4) . . ?
N2 C12 H12A 109.2 . . ?
N2 C12 H12B 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N2 C13 H13A 109.4 . . ?
N2 C13 H13B 109.4 . . ?
N2 C13 C14 111.0(4) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C15 C14 C13 121.4(4) . . ?
C19 C14 C13 119.9(4) . . ?
C19 C14 C15 118.6(4) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(5) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(5) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(5) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 121.2(5) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 S1 119.1(3) . . ?
C25 C20 S1 118.9(3) . . ?
C25 C20 C21 122.0(4) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 C20 118.3(4) . . ?
C22 C21 H21 120.9 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(4) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C26 120.9(4) . . ?
C24 C23 C22 118.8(4) . . ?
C24 C23 C26 120.2(4) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.2(4) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 H25 120.8 . . ?
C24 C25 C20 118.3(4) . . ?
C24 C25 H25 120.8 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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 N1 C6 C1 173.8(3) . . . . ?
S1 N1 C6 C5 -7.4(7) . . . . ?
S1 N1 C7 O3 11.8(7) . . . . ?
S1 N1 C7 C8 -167.4(3) . . . . ?
S1 C20 C21 C22 -179.8(3) . . . . ?
S1 C20 C25 C24 -179.7(3) . . . . ?
O1 S1 N1 C6 -28.2(4) . . . . ?
O1 S1 N1 C7 156.5(4) . . . . ?
O1 S1 C20 C21 6.3(4) . . . . ?
O1 S1 C20 C25 -174.4(3) . . . . ?
O2 S1 N1 C6 -157.0(4) . . . . ?
O2 S1 N1 C7 27.8(4) . . . . ?
O2 S1 C20 C21 139.9(3) . . . . ?
O2 S1 C20 C25 -40.7(4) . . . . ?
O3 C7 C8 N2 43.3(6) . . . . ?
O3 C7 C8 C1 164.9(5) . . . . ?
O3 C7 C8 C9 -80.6(6) . . . . ?
N1 S1 C20 C21 -106.8(4) . . . . ?
N1 S1 C20 C25 72.5(4) . . . . ?
N1 C7 C8 N2 -137.5(4) . . . . ?
N1 C7 C8 C1 -16.0(4) . . . . ?
N1 C7 C8 C9 98.5(4) . . . . ?
N2 C8 C9 N3 -54.1(5) . . . . ?
N2 C13 C14 C15 121.1(4) . . . . ?
N2 C13 C14 C19 -58.9(6) . . . . ?
N3 C11 C12 N2 56.8(6) . . . . ?
C1 C2 C3 C4 -0.6(8) . . . . ?
C1 C8 C9 N3 -177.5(4) . . . . ?
C2 C1 C6 N1 -179.6(4) . . . . ?
C2 C1 C6 C5 1.5(7) . . . . ?
C2 C1 C8 N2 -46.8(6) . . . . ?
C2 C1 C8 C7 -171.1(5) . . . . ?
C2 C1 C8 C9 75.5(6) . . . . ?
C2 C3 C4 C5 1.7(8) . . . . ?
C3 C4 C5 C6 -1.2(7) . . . . ?
C4 C5 C6 N1 -179.1(4) . . . . ?
C4 C5 C6 C1 -0.4(7) . . . . ?
C6 N1 C7 O3 -164.1(4) . . . . ?
C6 N1 C7 C8 16.7(5) . . . . ?
C6 C1 C2 C3 -0.9(7) . . . . ?
C6 C1 C8 N2 134.5(4) . . . . ?
C6 C1 C8 C7 10.2(4) . . . . ?
C6 C1 C8 C9 -103.2(4) . . . . ?
C7 N1 C6 C1 -10.3(5) . . . . ?
C7 N1 C6 C5 168.5(4) . . . . ?
C7 C8 C9 N3 73.3(4) . . . . ?
C8 N2 C12 C11 -49.6(5) . . . . ?
C8 N2 C13 C14 161.9(4) . . . . ?
C8 C1 C2 C3 -179.6(4) . . . . ?
C8 C1 C6 N1 -0.7(5) . . . . ?
C8 C1 C6 C5 -179.6(4) . . . . ?
C9 N3 C11 C12 -64.4(6) . . . . ?
C11 N3 C9 C8 63.4(5) . . . . ?
C12 N2 C8 C1 168.7(4) . . . . ?
C12 N2 C8 C7 -75.6(5) . . . . ?
C12 N2 C8 C9 47.0(5) . . . . ?
C12 N2 C13 C14 -68.7(5) . . . . ?
C13 N2 C8 C1 -63.7(5) . . . . ?
C13 N2 C8 C7 52.0(5) . . . . ?
C13 N2 C8 C9 174.6(4) . . . . ?
C13 N2 C12 C11 -178.1(4) . . . . ?
C13 C14 C15 C16 -179.8(4) . . . . ?
C13 C14 C19 C18 179.8(5) . . . . ?
C14 C15 C16 C17 -0.5(8) . . . . ?
C15 C14 C19 C18 -0.1(8) . . . . ?
C15 C16 C17 C18 0.8(8) . . . . ?
C16 C17 C18 C19 -0.7(9) . . . . ?
C17 C18 C19 C14 0.4(9) . . . . ?
C19 C14 C15 C16 0.2(7) . . . . ?
C20 S1 N1 C6 87.0(4) . . . . ?
C20 S1 N1 C7 -88.3(4) . . . . ?
C20 C21 C22 C23 -0.6(6) . . . . ?
C21 C20 C25 C24 -0.4(6) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
C21 C22 C23 C26 179.1(4) . . . . ?
C22 C23 C24 C25 0.5(7) . . . . ?
C23 C24 C25 C20 -0.3(7) . . . . ?
C25 C20 C21 C22 0.8(6) . . . . ?
C26 C23 C24 C25 -178.7(4) . . . . ?

_olex2_date_sample_data_collection 2023-02-28
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.260
_oxdiff_exptl_absorpt_empirical_full_min 0.463
####################################################################### 
# 
# 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_exp_7022_auto
_database_code_depnum_ccdc_archive 'CCDC 2306191'
loop_
_audit_author_name
_audit_author_address
'Shiyong Peng'
;Wuyi University
China
;
_audit_update_record             
;
2023-11-07 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_audit_creation_date             2023-10-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         'Br C31 N3 O3 S'
_chemical_formula_sum            'C31 Br N3 O3 S'
_chemical_formula_weight         574.31
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.2240(4)
_cell_length_b                   16.0277(8)
_cell_length_c                   19.3476(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2860.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8422
_cell_measurement_temperature    248(20)
_cell_measurement_theta_max      77.0030
_cell_measurement_theta_min      3.5600
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    2.935
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_preparation       no
_exptl_crystal_recrystallization_method no
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17033
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.305
_diffrn_reflns_theta_min         3.581
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      248(20)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00  64.00   0.50    0.62    --  108.82 -57.00-150.00   50
  2  ω    -12.00  15.00   0.50    0.15    --   48.55 -38.00 -60.00   54
  3  ω     17.00  43.00   0.50    0.15    --   48.55 -38.00 -60.00   52
  4  ω     37.00  66.00   0.50    0.62    --  108.82 -57.00  30.00   58
  5  ω     37.00  62.00   0.50    0.62    --  108.82 -57.00 120.00   50
  6  ω     39.00 112.00   0.50    0.62    --  108.82-125.00  30.00  146
  7  ω     68.00 104.00   0.50    0.62    --  108.82-125.00 -30.00   72
  8  ω     53.00  92.00   0.50    0.62    --  108.82-114.00  -9.00   78
  9  ω     96.00 132.00   0.50    0.62    --  108.82  19.00-180.00   72
 10  ω    141.00 177.00   0.50    0.62    --  108.82  19.00-180.00   72
 11  ω    110.00 152.00   0.50    0.62    --  108.82  15.00 -93.00   84
 12  ω    139.00 170.00   0.50    0.62    --  108.82 125.00  30.00   62
 13  ω    -25.00   1.00   0.50    0.15    --  -48.55  19.00 -60.00   52
 14  ω    -22.00  27.00   0.50    0.15    --  -48.55  19.00   0.00   98
 15  ω    -60.00 -34.00   0.50    0.62    --  -91.75  57.00  30.00   52
 16  ω    -60.00 -25.00   0.50    0.62    --  -91.75  57.00   0.00   70
 17  ω    -66.00 -26.00   0.50    0.62    --  -91.75  57.00 -60.00   80
 18  ω    -52.00 -21.00   0.50    0.62    --  -91.75  57.00 -90.00   62
 19  ω   -160.00 -81.00   0.50    0.62    --  -91.75-114.00  -9.00  158
 20  ω   -161.00 -92.00   0.50    0.62    --  -91.75-121.00 -97.00  138
 21  ω   -112.00 -85.00   0.50    0.15    --  -48.55-125.00  30.00   54
 22  ω   -119.00 -56.00   0.50    0.15    --  -48.55-154.00 104.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0928954000
_diffrn_orient_matrix_UB_12      0.0774333000
_diffrn_orient_matrix_UB_13      -0.0164205000
_diffrn_orient_matrix_UB_21      0.1375924000
_diffrn_orient_matrix_UB_22      0.0545338000
_diffrn_orient_matrix_UB_23      -0.0004634000
_diffrn_orient_matrix_UB_31      0.0186811000
_diffrn_orient_matrix_UB_32      -0.0166596000
_diffrn_orient_matrix_UB_33      -0.0778466000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.900
_reflns_number_gt                4685
_reflns_number_total             5676
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 
;
 Flack x determined using 1623 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5676
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1693P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2278
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
Br01 Br 0.03884(16) 0.47126(8) 0.61577(5) 0.1014(5) Uani 1 1 d . . . . .
S02 S 0.31622(17) 0.50917(9) 0.31534(10) 0.0556(4) Uani 1 1 d . . . . .
O003 O 0.1177(5) 0.3731(4) 0.2711(3) 0.0699(15) Uani 1 1 d . . . . .
N004 N 0.3548(5) 0.4144(3) 0.2839(3) 0.0458(11) Uani 1 1 d . . . . .
O005 O 0.2130(6) 0.5470(3) 0.2706(3) 0.0741(16) Uani 1 1 d . . . . .
N006 N 0.2806(6) 0.2422(3) 0.1802(3) 0.0488(11) Uani 1 1 d . . . . .
O007 O 0.4524(6) 0.5487(3) 0.3266(4) 0.0764(16) Uani 1 1 d . . . . .
C008 C 0.4946(6) 0.3773(3) 0.2759(3) 0.0402(11) Uani 1 1 d . . . . .
N009 N 0.1285(6) 0.1783(4) 0.2960(3) 0.0558(14) Uani 1 1 d . . . . .
C00A C 0.4759(6) 0.2944(4) 0.2554(3) 0.0421(11) Uani 1 1 d . . . . .
C00B C 0.2431(6) 0.3563(4) 0.2685(3) 0.0489(13) Uani 1 1 d . . . . .
C00C C 0.3187(8) 0.2518(5) 0.0544(4) 0.0563(15) Uani 1 1 d . . . . .
C00D C 0.3181(6) 0.2719(4) 0.2486(3) 0.0426(11) Uani 1 1 d . . . . .
C00E C 0.5950(7) 0.2447(4) 0.2455(3) 0.0507(13) Uani 1 1 d . . . . .
C00F C 0.7313(7) 0.2777(5) 0.2552(4) 0.0577(16) Uani 1 1 d . . . . .
C00G C 0.6320(7) 0.4112(4) 0.2842(4) 0.0526(14) Uani 1 1 d . . . . .
C00H C 0.2798(7) 0.2051(4) 0.3021(3) 0.0517(14) Uani 1 1 d . . . . .
C00I C 0.7496(6) 0.3601(5) 0.2733(4) 0.0589(16) Uani 1 1 d . . . . .
C00J C 0.3168(8) 0.2984(5) 0.1226(3) 0.0556(15) Uani 1 1 d . . . . .
C00K C 0.2330(7) 0.4900(4) 0.3955(4) 0.0551(15) Uani 1 1 d . . . . .
C00L C 0.1167(10) 0.4770(5) 0.5248(4) 0.0652(18) Uani 1 1 d . . . . .
C00M C 0.1289(7) 0.2138(6) 0.1751(4) 0.0626(17) Uani 1 1 d . . . . .
C00N C 0.1036(8) 0.1461(6) 0.2274(4) 0.0635(18) Uani 1 1 d . . . . .
C00O C 0.0991(8) 0.1507(5) 0.4214(4) 0.0625(18) Uani 1 1 d . . . . .
C00P C 0.1097(11) 0.2133(7) 0.5556(5) 0.079(2) Uani 1 1 d . . . . .
C00Q C 0.3791(11) 0.1741(6) 0.0494(4) 0.074(2) Uani 1 1 d . . . . .
C00R C 0.0930(8) 0.5144(6) 0.4070(4) 0.0670(18) Uani 1 1 d . . . . .
C00S C 0.1807(10) 0.1108(6) 0.4715(5) 0.075(2) Uani 1 1 d . . . . .
C00T C 0.0945(10) 0.1158(5) 0.3497(4) 0.067(2) Uani 1 1 d . . . . .
C00U C 0.0331(9) 0.5104(7) 0.4728(5) 0.075(2) Uani 1 1 d . . . . .
C00V C 0.0221(11) 0.2216(6) 0.4390(4) 0.075(2) Uani 1 1 d . . . . .
C00W C 0.2527(12) 0.4495(7) 0.5150(5) 0.085(3) Uani 1 1 d . . . . .
C00X C 0.2584(13) 0.2897(7) -0.0033(4) 0.082(3) Uani 1 1 d . . . . .
C00Y C 0.0263(12) 0.2529(7) 0.5044(5) 0.081(2) Uani 1 1 d . . . . .
C00Z C 0.3177(15) 0.1689(9) -0.0712(5) 0.098(3) Uani 1 1 d . . . . .
C010 C 0.3141(10) 0.4570(7) 0.4488(5) 0.081(2) Uani 1 1 d . . . . .
C011 C 0.1856(11) 0.1424(8) 0.5392(5) 0.088(3) Uani 1 1 d . . . . .
C012 C 0.3791(14) 0.1317(7) -0.0144(5) 0.089(3) Uani 1 1 d . . . . .
C013 C 0.2574(17) 0.2465(9) -0.0669(5) 0.103(4) Uani 1 1 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
Br01 C00L 1.903(8) . ?
S02 N004 1.674(5) . ?
S02 O005 1.423(6) . ?
S02 O007 1.424(6) . ?
S02 C00K 1.757(8) . ?
O003 C00B 1.189(7) . ?
N004 C008 1.429(7) . ?
N004 C00B 1.421(8) . ?
N006 C00D 1.448(7) . ?
N006 C00J 1.471(8) . ?
N006 C00M 1.475(8) . ?
C008 C00A 1.398(8) . ?
C008 C00G 1.388(8) . ?
N009 C00H 1.465(8) . ?
N009 C00N 1.442(9) . ?
N009 C00T 1.477(9) . ?
C00A C00D 1.505(7) . ?
C00A C00E 1.370(8) . ?
C00B C00D 1.567(9) . ?
C00C C00J 1.517(10) . ?
C00C C00Q 1.368(12) . ?
C00C C00X 1.388(11) . ?
C00D C00H 1.531(9) . ?
C00E C00F 1.377(10) . ?
C00F C00I 1.376(12) . ?
C00G C00I 1.376(10) . ?
C00K C00R 1.368(10) . ?
C00K C010 1.379(11) . ?
C00L C00U 1.376(12) . ?
C00L C00W 1.343(14) . ?
C00M C00N 1.502(12) . ?
C00O C00S 1.385(12) . ?
C00O C00T 1.497(11) . ?
C00O C00V 1.382(13) . ?
C00P C00Y 1.405(15) . ?
C00P C011 1.371(17) . ?
C00Q C012 1.407(13) . ?
C00R C00U 1.390(12) . ?
C00S C011 1.406(14) . ?
C00V C00Y 1.362(13) . ?
C00W C010 1.405(14) . ?
C00X C013 1.411(14) . ?
C00Z C012 1.374(17) . ?
C00Z C013 1.365(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N004 S02 C00K 104.7(3) . . ?
O005 S02 N004 107.9(3) . . ?
O005 S02 O007 119.6(4) . . ?
O005 S02 C00K 108.7(3) . . ?
O007 S02 N004 105.7(3) . . ?
O007 S02 C00K 109.1(4) . . ?
C008 N004 S02 127.5(4) . . ?
C00B N004 S02 121.1(4) . . ?
C00B N004 C008 111.0(5) . . ?
C00D N006 C00J 115.9(5) . . ?
C00D N006 C00M 113.0(5) . . ?
C00J N006 C00M 110.7(5) . . ?
C00A C008 N004 108.4(5) . . ?
C00G C008 N004 130.4(5) . . ?
C00G C008 C00A 121.2(5) . . ?
C00H N009 C00T 110.1(6) . . ?
C00N N009 C00H 109.4(5) . . ?
C00N N009 C00T 111.8(6) . . ?
C008 C00A C00D 111.8(5) . . ?
C00E C00A C008 119.5(5) . . ?
C00E C00A C00D 128.6(5) . . ?
O003 C00B N004 123.2(7) . . ?
O003 C00B C00D 129.5(6) . . ?
N004 C00B C00D 107.3(4) . . ?
C00Q C00C C00J 121.0(7) . . ?
C00Q C00C C00X 120.3(8) . . ?
C00X C00C C00J 118.7(7) . . ?
N006 C00D C00A 112.9(5) . . ?
N006 C00D C00B 113.7(5) . . ?
N006 C00D C00H 109.5(5) . . ?
C00A C00D C00B 101.5(4) . . ?
C00A C00D C00H 109.3(5) . . ?
C00H C00D C00B 109.6(5) . . ?
C00A C00E C00F 119.4(6) . . ?
C00I C00F C00E 121.0(5) . . ?
C00I C00G C008 117.9(6) . . ?
N009 C00H C00D 111.7(5) . . ?
C00F C00I C00G 121.0(6) . . ?
N006 C00J C00C 111.2(6) . . ?
C00R C00K S02 120.4(6) . . ?
C00R C00K C010 120.0(7) . . ?
C010 C00K S02 119.4(6) . . ?
C00U C00L Br01 118.9(6) . . ?
C00W C00L Br01 117.9(6) . . ?
C00W C00L C00U 123.2(8) . . ?
N006 C00M C00N 108.9(6) . . ?
N009 C00N C00M 109.7(6) . . ?
C00S C00O C00T 119.4(8) . . ?
C00V C00O C00S 119.1(8) . . ?
C00V C00O C00T 121.4(8) . . ?
C011 C00P C00Y 119.4(9) . . ?
C00C C00Q C012 120.1(9) . . ?
C00K C00R C00U 120.8(7) . . ?
C00O C00S C011 120.2(9) . . ?
N009 C00T C00O 113.1(6) . . ?
C00L C00U C00R 117.7(7) . . ?
C00Y C00V C00O 121.1(9) . . ?
C00L C00W C010 118.5(8) . . ?
C00C C00X C013 119.3(10) . . ?
C00V C00Y C00P 120.3(10) . . ?
C013 C00Z C012 120.9(9) . . ?
C00K C010 C00W 119.7(8) . . ?
C00P C011 C00S 119.8(10) . . ?
C00Z C012 C00Q 119.5(10) . . ?
C00Z C013 C00X 119.9(10) . . ?

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
Br01 C00L C00U C00R 179.6(7) . . . . ?
Br01 C00L C00W C010 -177.0(8) . . . . ?
S02 N004 C008 C00A 173.2(4) . . . . ?
S02 N004 C008 C00G -8.0(9) . . . . ?
S02 N004 C00B O003 6.6(9) . . . . ?
S02 N004 C00B C00D -173.6(4) . . . . ?
S02 C00K C00R C00U -170.7(7) . . . . ?
S02 C00K C010 C00W 173.4(8) . . . . ?
O003 C00B C00D N006 57.9(9) . . . . ?
O003 C00B C00D C00A 179.5(7) . . . . ?
O003 C00B C00D C00H -64.9(9) . . . . ?
N004 S02 C00K C00R -117.9(7) . . . . ?
N004 S02 C00K C010 68.0(8) . . . . ?
N004 C008 C00A C00D 0.0(7) . . . . ?
N004 C008 C00A C00E -178.8(6) . . . . ?
N004 C008 C00G C00I 179.7(6) . . . . ?
N004 C00B C00D N006 -121.8(5) . . . . ?
N004 C00B C00D C00A -0.3(6) . . . . ?
N004 C00B C00D C00H 115.3(5) . . . . ?
O005 S02 N004 C008 134.4(5) . . . . ?
O005 S02 N004 C00B -52.8(6) . . . . ?
O005 S02 C00K C00R -2.8(8) . . . . ?
O005 S02 C00K C010 -176.9(7) . . . . ?
N006 C00D C00H N009 -53.5(7) . . . . ?
N006 C00M C00N N009 60.8(8) . . . . ?
O007 S02 N004 C008 5.3(6) . . . . ?
O007 S02 N004 C00B 178.1(5) . . . . ?
O007 S02 C00K C00R 129.2(7) . . . . ?
O007 S02 C00K C010 -44.9(8) . . . . ?
C008 N004 C00B O003 -179.5(6) . . . . ?
C008 N004 C00B C00D 0.3(6) . . . . ?
C008 C00A C00D N006 122.3(5) . . . . ?
C008 C00A C00D C00B 0.1(6) . . . . ?
C008 C00A C00D C00H -115.6(6) . . . . ?
C008 C00A C00E C00F -0.7(10) . . . . ?
C008 C00G C00I C00F -0.4(11) . . . . ?
C00A C008 C00G C00I -1.6(10) . . . . ?
C00A C00D C00H N009 -177.6(5) . . . . ?
C00A C00E C00F C00I -1.3(11) . . . . ?
C00B N004 C008 C00A -0.2(7) . . . . ?
C00B N004 C008 C00G 178.6(6) . . . . ?
C00B C00D C00H N009 71.9(6) . . . . ?
C00C C00Q C012 C00Z -0.2(17) . . . . ?
C00C C00X C013 C00Z -1(2) . . . . ?
C00D N006 C00J C00C 161.7(6) . . . . ?
C00D N006 C00M C00N -57.4(8) . . . . ?
C00D C00A C00E C00F -179.3(6) . . . . ?
C00E C00A C00D N006 -59.0(9) . . . . ?
C00E C00A C00D C00B 178.8(6) . . . . ?
C00E C00A C00D C00H 63.1(8) . . . . ?
C00E C00F C00I C00G 2.0(11) . . . . ?
C00G C008 C00A C00D -178.9(6) . . . . ?
C00G C008 C00A C00E 2.3(9) . . . . ?
C00H N009 C00N C00M -62.0(8) . . . . ?
C00H N009 C00T C00O 66.3(9) . . . . ?
C00J N006 C00D C00A -55.5(7) . . . . ?
C00J N006 C00D C00B 59.5(7) . . . . ?
C00J N006 C00D C00H -177.5(6) . . . . ?
C00J N006 C00M C00N 170.7(6) . . . . ?
C00J C00C C00Q C012 179.7(9) . . . . ?
C00J C00C C00X C013 -179.0(10) . . . . ?
C00K S02 N004 C008 -110.0(5) . . . . ?
C00K S02 N004 C00B 62.9(5) . . . . ?
C00K C00R C00U C00L -3.5(14) . . . . ?
C00L C00W C010 C00K -1.8(16) . . . . ?
C00M N006 C00D C00A 175.3(6) . . . . ?
C00M N006 C00D C00B -69.7(7) . . . . ?
C00M N006 C00D C00H 53.3(7) . . . . ?
C00M N006 C00J C00C -68.0(8) . . . . ?
C00N N009 C00H C00D 58.5(8) . . . . ?
C00N N009 C00T C00O -171.9(7) . . . . ?
C00O C00S C011 C00P -0.3(14) . . . . ?
C00O C00V C00Y C00P 0.0(15) . . . . ?
C00Q C00C C00J N006 -41.7(10) . . . . ?
C00Q C00C C00X C013 1.3(16) . . . . ?
C00R C00K C010 C00W -0.7(15) . . . . ?
C00S C00O C00T N009 -128.4(8) . . . . ?
C00S C00O C00V C00Y 0.5(13) . . . . ?
C00T N009 C00H C00D -178.3(6) . . . . ?
C00T N009 C00N C00M 175.8(7) . . . . ?
C00T C00O C00S C011 -179.6(8) . . . . ?
C00T C00O C00V C00Y 179.8(8) . . . . ?
C00U C00L C00W C010 1.6(15) . . . . ?
C00V C00O C00S C011 -0.4(13) . . . . ?
C00V C00O C00T N009 52.4(11) . . . . ?
C00W C00L C00U C00R 1.0(14) . . . . ?
C00X C00C C00J N006 138.6(8) . . . . ?
C00X C00C C00Q C012 -0.6(15) . . . . ?
C00Y C00P C011 C00S 0.8(15) . . . . ?
C010 C00K C00R C00U 3.3(14) . . . . ?
C011 C00P C00Y C00V -0.7(15) . . . . ?
C012 C00Z C013 C00X 0(2) . . . . ?
C013 C00Z C012 C00Q 0.3(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.087 -0.051 0.365 18.5 0.0 ?
2 0.087 0.449 0.135 18.5 0.0 ?
3 0.236 0.027 0.114 9.1 0.0 ?
4 0.264 0.973 0.614 9.1 0.0 ?
5 0.413 0.551 0.635 18.5 0.0 ?
6 0.587 0.051 0.865 18.5 0.0 ?
7 0.736 0.473 0.886 9.1 0.0 ?
8 0.764 0.527 0.386 9.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method no
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.399
_oxdiff_exptl_absorpt_empirical_full_min 0.551
####################################################################### 
# 
# 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_p630-2
_database_code_depnum_ccdc_archive 'CCDC 2285031'
loop_
_audit_author_name
_audit_author_address
'Shiyong Peng'
;Wuyi University
China
;
_audit_update_record             
;
2023-07-27 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_audit_creation_date             2023-07-19
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H27 Cl2 N3 O3 S'
_chemical_formula_sum            'C31 H27 Cl2 N3 O3 S'
_chemical_formula_weight         592.51
_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      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                   9.7448(3)
_cell_length_b                   15.6659(5)
_cell_length_c                   18.4389(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.771(4)
_cell_angle_gamma                90
_cell_volume                     2774.07(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5156
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.8430
_cell_measurement_theta_min      3.6710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.127
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39727
_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            'light colourless'
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10058
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.115
_diffrn_reflns_theta_min         3.725
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  29.00   1.00    1.00    --   40.73 -99.00 -90.00   27
  2  ω     28.00  96.00   1.00    1.00    --   40.73-125.00  30.00   68
  3  ω     46.00  73.00   1.00    1.51    --  107.58 -94.00  90.00   27
  4  ω     46.00 124.00   1.00    1.51    --  107.58 -30.00 -30.00   78
  5  ω     85.00 178.00   1.00    1.51    --  107.58  30.00 -60.00   93
  6  ω    136.00 178.00   1.00    1.51    --  107.58  45.00  30.00   42
  7  ω    124.00 151.00   1.00    1.51    --  107.58 125.00   0.00   27
  8  ω    113.00 169.00   1.00    1.51    --  107.58  45.00   0.00   56
  9  ω    111.00 174.00   1.00    1.51    --  107.58 125.00-120.00   63
 10  ω     82.00 112.00   1.00    1.51    --  107.58  45.00  30.00   30
 11  ω    -30.00  -2.00   1.00    1.00    --  -40.73 125.00-120.00   28
 12  ω   -119.00 -11.00   1.00    1.00    --  -40.73 -19.00 -30.00  108
;
_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      -0.0777007000
_diffrn_orient_matrix_UB_12      -0.0114790000
_diffrn_orient_matrix_UB_13      0.0655052000
_diffrn_orient_matrix_UB_21      -0.1171481000
_diffrn_orient_matrix_UB_22      -0.0482024000
_diffrn_orient_matrix_UB_23      -0.0502340000
_diffrn_orient_matrix_UB_31      0.0771595000
_diffrn_orient_matrix_UB_32      -0.0848651000
_diffrn_orient_matrix_UB_33      0.0197429000
_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                4657
_reflns_number_total             5453
_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 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0862P)²+0.7089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1496
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C29(H29), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 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 0.56534(7) 0.71371(4) 0.60231(4) 0.03565(18) Uani 1 1 d . . . . .
Cl2 Cl 0.47536(7) 0.68414(5) 0.43258(4) 0.03883(19) Uani 1 1 d . . . . .
S1 S 0.14162(5) 0.68168(4) 0.25577(3) 0.02312(16) Uani 1 1 d . . . . .
O1 O 0.45601(16) 0.68652(10) 0.24935(10) 0.0267(4) Uani 1 1 d . . . . .
O2 O 0.21389(17) 0.74462(12) 0.30311(10) 0.0307(4) Uani 1 1 d . . . . .
O3 O 0.02181(16) 0.64059(12) 0.27455(10) 0.0302(4) Uani 1 1 d . . . . .
N1 N 0.65073(18) 0.56125(13) 0.36697(11) 0.0243(4) Uani 1 1 d . . . . .
N2 N 0.58203(18) 0.51788(13) 0.21472(11) 0.0229(4) Uani 1 1 d . . . . .
N3 N 0.25645(18) 0.60374(12) 0.24983(12) 0.0233(4) Uani 1 1 d . . . . .
C1 C 0.7129(2) 0.56129(16) 0.24636(14) 0.0264(5) Uani 1 1 d . . . . .
H1A H 0.698905 0.623849 0.243007 0.032 Uiso 1 1 calc R U . . .
H1B H 0.786226 0.546113 0.217465 0.032 Uiso 1 1 calc R U . . .
C2 C 0.7603(2) 0.53653(17) 0.32585(14) 0.0270(5) Uani 1 1 d . . . . .
H2A H 0.776587 0.474203 0.329865 0.032 Uiso 1 1 calc R U . . .
H2B H 0.848275 0.566166 0.345898 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5264(2) 0.51092(15) 0.34002(13) 0.0232(5) Uani 1 1 d . . . . .
H3A H 0.453014 0.524674 0.369279 0.028 Uiso 1 1 calc R U . . .
H3B H 0.548707 0.449453 0.346597 0.028 Uiso 1 1 calc R U . . .
C4 C 0.4716(2) 0.52898(14) 0.25821(13) 0.0209(4) Uani 1 1 d . . . . .
C5 C 0.3484(2) 0.47122(15) 0.23409(13) 0.0222(5) Uani 1 1 d . . . . .
C6 C 0.3468(2) 0.38481(16) 0.21838(14) 0.0269(5) Uani 1 1 d . . . . .
H6 H 0.431433 0.354084 0.220289 0.032 Uiso 1 1 calc R U . . .
C7 C 0.2189(3) 0.34373(17) 0.19971(16) 0.0338(6) Uani 1 1 d . . . . .
H7 H 0.215880 0.284228 0.189606 0.041 Uiso 1 1 calc R U . . .
C8 C 0.0967(3) 0.38922(18) 0.19585(16) 0.0357(6) Uani 1 1 d . . . . .
H8 H 0.010357 0.360498 0.182150 0.043 Uiso 1 1 calc R U . . .
C9 C 0.0967(2) 0.47660(17) 0.21161(15) 0.0311(5) Uani 1 1 d . . . . .
H9 H 0.012208 0.507576 0.209031 0.037 Uiso 1 1 calc R U . . .
C10 C 0.2250(2) 0.51619(15) 0.23113(13) 0.0233(5) Uani 1 1 d . . . . .
C11 C 0.4024(2) 0.61805(15) 0.25274(13) 0.0217(4) Uani 1 1 d . . . . .
C12 C 0.5379(2) 0.54113(16) 0.13758(14) 0.0254(5) Uani 1 1 d . . . . .
H12A H 0.534290 0.604109 0.133265 0.031 Uiso 1 1 calc R U . . .
H12B H 0.442836 0.518886 0.120473 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6346(2) 0.50642(16) 0.08858(14) 0.0264(5) Uani 1 1 d . . . . .
C14 C 0.6830(3) 0.55831(17) 0.03798(16) 0.0333(6) Uani 1 1 d . . . . .
H14 H 0.656794 0.616770 0.034379 0.040 Uiso 1 1 calc R U . . .
C15 C 0.7700(3) 0.5255(2) -0.00789(17) 0.0421(7) Uani 1 1 d . . . . .
H15 H 0.803823 0.561777 -0.042217 0.051 Uiso 1 1 calc R U . . .
C16 C 0.8071(3) 0.4402(2) -0.00344(18) 0.0455(7) Uani 1 1 d . . . . .
H16 H 0.866287 0.417416 -0.034610 0.055 Uiso 1 1 calc R U . . .
C17 C 0.7571(4) 0.3886(2) 0.0468(2) 0.0544(9) Uani 1 1 d . . . . .
H17 H 0.781514 0.329795 0.049721 0.065 Uiso 1 1 calc R U . . .
C18 C 0.6722(3) 0.4210(2) 0.09296(18) 0.0429(7) Uani 1 1 d . . . . .
H18 H 0.639584 0.384793 0.127707 0.051 Uiso 1 1 calc R U . . .
C19 C 0.1008(2) 0.72160(15) 0.16590(14) 0.0254(5) Uani 1 1 d . . . . .
C20 C -0.0261(2) 0.70099(17) 0.12297(15) 0.0299(5) Uani 1 1 d . . . . .
H20 H -0.092910 0.667828 0.142470 0.036 Uiso 1 1 calc R U . . .
C21 C -0.0528(3) 0.73003(17) 0.05095(15) 0.0335(6) Uani 1 1 d . . . . .
H21 H -0.139805 0.717350 0.021096 0.040 Uiso 1 1 calc R U . . .
C22 C 0.0450(3) 0.77723(16) 0.02166(14) 0.0321(6) Uani 1 1 d . . . . .
C23 C 0.2000(2) 0.77002(17) 0.13876(15) 0.0300(5) Uani 1 1 d . . . . .
H23 H 0.285662 0.784347 0.169157 0.036 Uiso 1 1 calc R U . . .
C24 C 0.1710(3) 0.79698(17) 0.06616(16) 0.0343(6) Uani 1 1 d . . . . .
H24 H 0.238305 0.829496 0.046468 0.041 Uiso 1 1 calc R U . . .
C25 C 0.0161(4) 0.8054(2) -0.05742(16) 0.0454(7) Uani 1 1 d . . . . .
H25A H 0.091423 0.842853 -0.067301 0.068 Uiso 1 1 calc R U . . .
H25B H -0.072360 0.836549 -0.066906 0.068 Uiso 1 1 calc R U . . .
H25C H 0.010512 0.755317 -0.089581 0.068 Uiso 1 1 calc R U . . .
C26 C 0.6859(2) 0.56870(15) 0.44397(13) 0.0239(5) Uani 1 1 d . . . . .
C27 C 0.6119(2) 0.62635(16) 0.48139(14) 0.0262(5) Uani 1 1 d . . . . .
C28 C 0.6515(2) 0.63938(15) 0.55656(14) 0.0261(5) Uani 1 1 d . . . . .
C29 C 0.7624(2) 0.59570(16) 0.59665(14) 0.0280(5) Uani 1 1 d . . . . .
H29 H 0.788818 0.605264 0.648005 0.034 Uiso 1 1 calc R U . . .
C30 C 0.8340(2) 0.53798(18) 0.56066(15) 0.0304(5) Uani 1 1 d . . . . .
H30 H 0.909360 0.506743 0.587683 0.037 Uiso 1 1 calc R U . . .
C31 C 0.7973(2) 0.52503(16) 0.48548(14) 0.0278(5) Uani 1 1 d . . . . .
H31 H 0.849012 0.485613 0.461699 0.033 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 C28 1.736(2) . ?
Cl2 C27 1.731(2) . ?
S1 O2 1.4217(19) . ?
S1 O3 1.4264(17) . ?
S1 N3 1.6723(19) . ?
S1 C19 1.753(3) . ?
O1 C11 1.199(3) . ?
N1 C2 1.463(3) . ?
N1 C3 1.460(3) . ?
N1 C26 1.408(3) . ?
N2 C1 1.475(3) . ?
N2 C4 1.458(3) . ?
N2 C12 1.461(3) . ?
N3 C10 1.435(3) . ?
N3 C11 1.432(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.511(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.539(3) . ?
C4 C5 1.509(3) . ?
C4 C11 1.545(3) . ?
C5 C6 1.384(3) . ?
C5 C10 1.387(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.513(3) . ?
C13 C14 1.379(4) . ?
C13 C18 1.386(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(4) . ?
C19 C23 1.387(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(4) . ?
C22 C24 1.391(4) . ?
C22 C25 1.504(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(4) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.407(3) . ?
C26 C31 1.397(3) . ?
C27 C28 1.389(4) . ?
C28 C29 1.383(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(4) . ?
C31 H31 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O3 120.30(11) . . ?
O2 S1 N3 106.22(10) . . ?
O2 S1 C19 110.01(12) . . ?
O3 S1 N3 105.71(10) . . ?
O3 S1 C19 109.08(11) . . ?
N3 S1 C19 104.21(10) . . ?
C3 N1 C2 108.48(18) . . ?
C26 N1 C2 118.08(18) . . ?
C26 N1 C3 115.71(18) . . ?
C4 N2 C1 113.39(18) . . ?
C4 N2 C12 112.53(17) . . ?
C12 N2 C1 111.22(18) . . ?
C10 N3 S1 126.55(15) . . ?
C11 N3 S1 123.69(16) . . ?
C11 N3 C10 109.23(18) . . ?
N2 C1 H1A 109.3 . . ?
N2 C1 H1B 109.3 . . ?
N2 C1 C2 111.50(19) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
N1 C2 C1 107.78(19) . . ?
N1 C2 H2A 110.2 . . ?
N1 C2 H2B 110.2 . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
N1 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
N1 C3 C4 111.37(18) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
N2 C4 C3 110.57(17) . . ?
N2 C4 C5 113.03(18) . . ?
N2 C4 C11 115.23(18) . . ?
C3 C4 C11 107.76(18) . . ?
C5 C4 C3 107.78(18) . . ?
C5 C4 C11 101.88(17) . . ?
C6 C5 C4 128.9(2) . . ?
C6 C5 C10 120.7(2) . . ?
C10 C5 C4 110.38(19) . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.7(2) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(2) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.7(2) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 121.3 . . ?
C10 C9 C8 117.4(2) . . ?
C10 C9 H9 121.3 . . ?
C5 C10 N3 109.12(19) . . ?
C9 C10 N3 129.5(2) . . ?
C9 C10 C5 121.4(2) . . ?
O1 C11 N3 125.2(2) . . ?
O1 C11 C4 128.47(19) . . ?
N3 C11 C4 106.28(18) . . ?
N2 C12 H12A 109.1 . . ?
N2 C12 H12B 109.1 . . ?
N2 C12 C13 112.43(19) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 C18 119.4(2) . . ?
C18 C13 C12 119.8(2) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C20 C19 S1 119.55(19) . . ?
C23 C19 S1 118.4(2) . . ?
C23 C19 C20 121.9(2) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.3(2) . . ?
C21 C20 H20 120.8 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(3) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C24 119.0(2) . . ?
C21 C22 C25 120.4(3) . . ?
C24 C22 C25 120.5(3) . . ?
C19 C23 H23 120.8 . . ?
C24 C23 C19 118.3(2) . . ?
C24 C23 H23 120.8 . . ?
C22 C24 H24 119.4 . . ?
C23 C24 C22 121.1(2) . . ?
C23 C24 H24 119.4 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N1 119.4(2) . . ?
C31 C26 N1 123.1(2) . . ?
C31 C26 C27 117.4(2) . . ?
C26 C27 Cl2 119.6(2) . . ?
C28 C27 Cl2 120.03(18) . . ?
C28 C27 C26 120.4(2) . . ?
C27 C28 Cl1 120.57(19) . . ?
C29 C28 Cl1 118.1(2) . . ?
C29 C28 C27 121.3(2) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 C28 118.7(2) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.7(2) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 H31 119.3 . . ?
C30 C31 C26 121.4(2) . . ?
C30 C31 H31 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C28 C29 C30 -178.41(18) . . . . ?
Cl2 C27 C28 Cl1 -0.2(3) . . . . ?
Cl2 C27 C28 C29 -178.36(18) . . . . ?
S1 N3 C10 C5 -178.34(17) . . . . ?
S1 N3 C10 C9 2.4(4) . . . . ?
S1 N3 C11 O1 -11.0(3) . . . . ?
S1 N3 C11 C4 170.90(16) . . . . ?
S1 C19 C20 C21 -176.94(19) . . . . ?
S1 C19 C23 C24 176.0(2) . . . . ?
O2 S1 N3 C10 156.5(2) . . . . ?
O2 S1 N3 C11 -32.7(2) . . . . ?
O2 S1 C19 C20 -141.9(2) . . . . ?
O2 S1 C19 C23 41.0(2) . . . . ?
O3 S1 N3 C10 27.7(2) . . . . ?
O3 S1 N3 C11 -161.62(19) . . . . ?
O3 S1 C19 C20 -7.9(2) . . . . ?
O3 S1 C19 C23 174.96(19) . . . . ?
N1 C3 C4 N2 53.1(2) . . . . ?
N1 C3 C4 C5 177.07(17) . . . . ?
N1 C3 C4 C11 -73.7(2) . . . . ?
N1 C26 C27 Cl2 2.3(3) . . . . ?
N1 C26 C27 C28 -175.2(2) . . . . ?
N1 C26 C31 C30 176.0(2) . . . . ?
N2 C1 C2 N1 -60.0(3) . . . . ?
N2 C4 C5 C6 46.3(3) . . . . ?
N2 C4 C5 C10 -135.9(2) . . . . ?
N2 C4 C11 O1 -38.3(3) . . . . ?
N2 C4 C11 N3 139.75(19) . . . . ?
N2 C12 C13 C14 -132.1(2) . . . . ?
N2 C12 C13 C18 49.7(3) . . . . ?
N3 S1 C19 C20 104.6(2) . . . . ?
N3 S1 C19 C23 -72.5(2) . . . . ?
C1 N2 C4 C3 -48.0(3) . . . . ?
C1 N2 C4 C5 -168.88(19) . . . . ?
C1 N2 C4 C11 74.5(2) . . . . ?
C1 N2 C12 C13 68.1(2) . . . . ?
C2 N1 C3 C4 -62.2(2) . . . . ?
C2 N1 C26 C27 151.1(2) . . . . ?
C2 N1 C26 C31 -25.0(3) . . . . ?
C3 N1 C2 C1 64.6(2) . . . . ?
C3 N1 C26 C27 -78.0(3) . . . . ?
C3 N1 C26 C31 106.0(2) . . . . ?
C3 C4 C5 C6 -76.2(3) . . . . ?
C3 C4 C5 C10 101.6(2) . . . . ?
C3 C4 C11 O1 85.7(3) . . . . ?
C3 C4 C11 N3 -96.3(2) . . . . ?
C4 N2 C1 C2 52.8(3) . . . . ?
C4 N2 C12 C13 -163.38(19) . . . . ?
C4 C5 C6 C7 177.5(2) . . . . ?
C4 C5 C10 N3 1.9(3) . . . . ?
C4 C5 C10 C9 -178.8(2) . . . . ?
C5 C4 C11 O1 -161.1(2) . . . . ?
C5 C4 C11 N3 17.0(2) . . . . ?
C5 C6 C7 C8 1.1(4) . . . . ?
C6 C5 C10 N3 179.9(2) . . . . ?
C6 C5 C10 C9 -0.8(4) . . . . ?
C6 C7 C8 C9 -1.2(4) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C8 C9 C10 N3 179.9(2) . . . . ?
C8 C9 C10 C5 0.7(4) . . . . ?
C10 N3 C11 O1 161.1(2) . . . . ?
C10 N3 C11 C4 -17.0(2) . . . . ?
C10 C5 C6 C7 -0.2(4) . . . . ?
C11 N3 C10 C5 9.8(3) . . . . ?
C11 N3 C10 C9 -169.4(2) . . . . ?
C11 C4 C5 C6 170.5(2) . . . . ?
C11 C4 C5 C10 -11.6(2) . . . . ?
C12 N2 C1 C2 -179.17(19) . . . . ?
C12 N2 C4 C3 -175.29(18) . . . . ?
C12 N2 C4 C5 63.8(3) . . . . ?
C12 N2 C4 C11 -52.8(3) . . . . ?
C12 C13 C14 C15 -178.8(2) . . . . ?
C12 C13 C18 C17 178.1(3) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C13 C18 C17 -0.1(5) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C16 C17 C18 C13 0.8(6) . . . . ?
C18 C13 C14 C15 -0.6(4) . . . . ?
C19 S1 N3 C10 -87.3(2) . . . . ?
C19 S1 N3 C11 83.4(2) . . . . ?
C19 C20 C21 C22 1.1(4) . . . . ?
C19 C23 C24 C22 0.9(4) . . . . ?
C20 C19 C23 C24 -1.1(4) . . . . ?
C20 C21 C22 C24 -1.3(4) . . . . ?
C20 C21 C22 C25 177.8(2) . . . . ?
C21 C22 C24 C23 0.2(4) . . . . ?
C23 C19 C20 C21 0.1(4) . . . . ?
C25 C22 C24 C23 -178.8(2) . . . . ?
C26 N1 C2 C1 -161.2(2) . . . . ?
C26 N1 C3 C4 162.46(19) . . . . ?
C26 C27 C28 Cl1 177.26(17) . . . . ?
C26 C27 C28 C29 -0.8(4) . . . . ?
C27 C26 C31 C30 -0.1(3) . . . . ?
C27 C28 C29 C30 -0.3(4) . . . . ?
C28 C29 C30 C31 1.2(4) . . . . ?
C29 C30 C31 C26 -1.0(4) . . . . ?
C31 C26 C27 Cl2 178.54(17) . . . . ?
C31 C26 C27 C28 1.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.803
_oxdiff_exptl_absorpt_empirical_full_min 0.646
####################################################################### 
# 
# 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_p629
_database_code_depnum_ccdc_archive 'CCDC 2285030'
loop_
_audit_author_name
_audit_author_address
'Shiyong Peng'
;Wuyi University
China
;
_audit_update_record             
;
2023-07-27 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_audit_creation_date             2023-07-19
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H35 N3 O3 S'
_chemical_formula_sum            'C34 H35 N3 O3 S'
_chemical_formula_weight         565.71
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2123(2)
_cell_length_b                   15.8408(3)
_cell_length_c                   15.5544(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.2020(10)
_cell_angle_gamma                90
_cell_volume                     2991.43(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8215
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.7300
_cell_measurement_theta_min      2.7540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73560
_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            'light colourless'
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12221
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.041
_diffrn_reflns_theta_min         3.995
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  27.00   1.00    1.00    --   40.73 -99.00  30.00   25
  2  ω     34.00  69.00   1.00    1.00    --   40.73-125.00   0.00   35
  3  ω     31.00 140.00   1.00    1.00    --  107.58 -77.00   0.00  109
  4  ω    102.00 128.00   1.00    1.00    --  107.58 -45.00  90.00   26
  5  ω     84.00 163.00   1.00    1.00    --  107.58  45.00 150.00   79
  6  ω     60.00  86.00   1.00    1.00    --  107.58 -45.00  90.00   26
  7  ω     25.00  95.00   1.00    1.00    --  107.58 -94.00 -60.00   70
  8  ω     35.00 104.00   1.00    1.00    --  107.58-125.00 -90.00   69
  9  ω    142.00 171.00   1.00    1.00    --  107.58  30.00-180.00   29
 10  ω     95.00 162.00   1.00    1.00    --  107.58 125.00 -60.00   67
 11  ω   -113.00 -18.00   1.00    1.00    --  -40.73 -19.00 -90.00   95
 12  ω   -112.00 -40.00   1.00    1.00    --  -40.73 -38.00-150.00   72
;
_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      -0.1039340000
_diffrn_orient_matrix_UB_12      -0.0413110000
_diffrn_orient_matrix_UB_13      0.0294259000
_diffrn_orient_matrix_UB_21      -0.0235022000
_diffrn_orient_matrix_UB_22      0.0808959000
_diffrn_orient_matrix_UB_23      0.0497783000
_diffrn_orient_matrix_UB_31      -0.0689283000
_diffrn_orient_matrix_UB_32      0.0346999000
_diffrn_orient_matrix_UB_33      -0.0811298000
_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                5370
_reflns_number_total             5902
_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 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0029(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5902
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.036
_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)+(0.0722P)²+0.7581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1257
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C15(H15), C16(H16), C17(H17),
 C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.63660(3) 0.68796(2) 0.90000(2) 0.02612(13) Uani 1 1 d . . . . .
O1 O 0.75443(9) 0.69649(7) 0.73463(7) 0.0297(3) Uani 1 1 d . . . . .
O2 O 0.71962(10) 0.75085(8) 0.90239(8) 0.0347(3) Uani 1 1 d . . . . .
O3 O 0.61451(11) 0.64615(9) 0.97761(7) 0.0375(3) Uani 1 1 d . . . . .
N1 N 0.96997(10) 0.57540(9) 0.73997(8) 0.0242(3) Uani 1 1 d . . . . .
N2 N 0.77035(9) 0.53193(8) 0.63726(7) 0.0208(3) Uani 1 1 d . . . . .
N3 N 0.67400(10) 0.61258(8) 0.83381(8) 0.0237(3) Uani 1 1 d . . . . .
C1 C 1.08070(12) 0.60834(11) 0.87908(10) 0.0276(3) Uani 1 1 d . . . . .
C2 C 1.01619(14) 0.67821(11) 0.89193(11) 0.0334(4) Uani 1 1 d . . . . .
H2 H 0.963990 0.697497 0.846465 0.040 Uiso 1 1 calc R U . . .
C3 C 1.02720(17) 0.72030(13) 0.97073(13) 0.0432(4) Uani 1 1 d . . . . .
H3 H 0.982071 0.767805 0.979101 0.052 Uiso 1 1 calc R U . . .
C5 C 1.16770(18) 0.62316(15) 1.02498(12) 0.0495(5) Uani 1 1 d . . . . .
H5 H 1.220022 0.604153 1.070498 0.059 Uiso 1 1 calc R U . . .
C6 C 1.15588(15) 0.58054(13) 0.94678(12) 0.0398(4) Uani 1 1 d . . . . .
H6 H 1.199432 0.531937 0.939292 0.048 Uiso 1 1 calc R U . . .
C7 C 1.07605(12) 0.56451(12) 0.79246(11) 0.0316(4) Uani 1 1 d . . . . .
H7A H 1.135266 0.587104 0.760260 0.038 Uiso 1 1 calc R U . . .
H7B H 1.089989 0.503483 0.801991 0.038 Uiso 1 1 calc R U . . .
C8 C 0.97326(12) 0.56291(10) 0.64561(9) 0.0251(3) Uani 1 1 d . . . . .
C9 C 0.85725(11) 0.58152(10) 0.60257(9) 0.0228(3) Uani 1 1 d . . . . .
H9A H 0.841429 0.642260 0.609705 0.027 Uiso 1 1 calc R U . . .
H9B H 0.855089 0.570117 0.539834 0.027 Uiso 1 1 calc R U . . .
C10 C 1.10372(19) 0.69319(15) 1.03706(12) 0.0497(5) Uani 1 1 d . . . . .
H10 H 1.112229 0.722575 1.090614 0.060 Uiso 1 1 calc R U . . .
C11 C 0.88775(12) 0.52191(10) 0.77385(9) 0.0234(3) Uani 1 1 d . . . . .
H11A H 0.889802 0.531002 0.836969 0.028 Uiso 1 1 calc R U . . .
H11B H 0.905814 0.461964 0.764188 0.028 Uiso 1 1 calc R U . . .
C12 C 0.77059(12) 0.54073(9) 0.73031(9) 0.0205(3) Uani 1 1 d . . . . .
C13 C 0.73610(11) 0.62778(9) 0.76259(9) 0.0218(3) Uani 1 1 d . . . . .
C14 C 0.69193(11) 0.48289(9) 0.77002(9) 0.0205(3) Uani 1 1 d . . . . .
C15 C 0.67243(12) 0.39772(10) 0.75572(9) 0.0239(3) Uani 1 1 d . . . . .
H15 H 0.708646 0.368000 0.713905 0.029 Uiso 1 1 calc R U . . .
C16 C 0.59884(13) 0.35632(10) 0.80367(10) 0.0268(3) Uani 1 1 d . . . . .
H16 H 0.584452 0.297882 0.794584 0.032 Uiso 1 1 calc R U . . .
C17 C 0.54636(13) 0.40034(11) 0.86481(10) 0.0282(3) Uani 1 1 d . . . . .
H17 H 0.496005 0.371339 0.896776 0.034 Uiso 1 1 calc R U . . .
C18 C 0.56578(12) 0.48584(10) 0.88032(9) 0.0265(3) Uani 1 1 d . . . . .
H18 H 0.529971 0.515572 0.922369 0.032 Uiso 1 1 calc R U . . .
C19 C 0.63936(11) 0.52594(9) 0.83208(9) 0.0215(3) Uani 1 1 d . . . . .
C20 C 0.66336(12) 0.54968(10) 0.58777(9) 0.0243(3) Uani 1 1 d . . . . .
H20A H 0.655036 0.611391 0.579395 0.029 Uiso 1 1 calc R U . . .
H20B H 0.603530 0.530012 0.621022 0.029 Uiso 1 1 calc R U . . .
C21 C 0.65290(11) 0.50664(10) 0.50077(9) 0.0230(3) Uani 1 1 d . . . . .
C22 C 0.66953(14) 0.42024(10) 0.49542(10) 0.0293(3) Uani 1 1 d . . . . .
H22 H 0.690896 0.389006 0.546631 0.035 Uiso 1 1 calc R U . . .
C23 C 0.65549(14) 0.37885(11) 0.41663(11) 0.0340(4) Uani 1 1 d . . . . .
H23 H 0.667325 0.319665 0.414166 0.041 Uiso 1 1 calc R U . . .
C24 C 0.62425(14) 0.42344(12) 0.34135(11) 0.0344(4) Uani 1 1 d . . . . .
H24 H 0.614276 0.395121 0.287231 0.041 Uiso 1 1 calc R U . . .
C25 C 0.60783(14) 0.50906(12) 0.34579(10) 0.0361(4) Uani 1 1 d . . . . .
H25 H 0.586291 0.540028 0.294432 0.043 Uiso 1 1 calc R U . . .
C26 C 0.62251(14) 0.55075(11) 0.42493(10) 0.0313(4) Uani 1 1 d . . . . .
H26 H 0.611596 0.610062 0.427025 0.038 Uiso 1 1 calc R U . . .
C27 C 0.51299(13) 0.72770(10) 0.84670(10) 0.0284(3) Uani 1 1 d . . . . .
C28 C 0.51694(14) 0.77072(11) 0.76975(11) 0.0318(4) Uani 1 1 d . . . . .
H28 H 0.585228 0.779846 0.747211 0.038 Uiso 1 1 calc R U . . .
C29 C 0.41991(15) 0.80018(11) 0.72621(13) 0.0375(4) Uani 1 1 d . . . . .
H29 H 0.421622 0.828828 0.672718 0.045 Uiso 1 1 calc R U . . .
C30 C 0.31989(15) 0.78862(12) 0.75938(14) 0.0422(5) Uani 1 1 d . . . . .
C31 C 0.41455(14) 0.71470(12) 0.88167(13) 0.0389(4) Uani 1 1 d . . . . .
H31 H 0.412951 0.684785 0.934454 0.047 Uiso 1 1 calc R U . . .
C32 C 0.31825(15) 0.74656(13) 0.83754(15) 0.0452(5) Uani 1 1 d . . . . .
H32 H 0.250337 0.739441 0.861229 0.054 Uiso 1 1 calc R U . . .
C33 C 0.21520(18) 0.82162(16) 0.71049(18) 0.0599(6) Uani 1 1 d . . . . .
H33A H 0.219317 0.883228 0.706066 0.090 Uiso 1 1 calc R U . . .
H33B H 0.152255 0.806083 0.741280 0.090 Uiso 1 1 calc R U . . .
H33C H 0.206019 0.796991 0.652359 0.090 Uiso 1 1 calc R U . . .
C34 C 1.04855(14) 0.62972(12) 0.61160(11) 0.0348(4) Uani 1 1 d . . . . .
H34A H 1.032284 0.685045 0.635410 0.052 Uiso 1 1 calc R U . . .
H34B H 1.035838 0.631765 0.548340 0.052 Uiso 1 1 calc R U . . .
H34C H 1.125655 0.615073 0.629320 0.052 Uiso 1 1 calc R U . . .
C35 C 1.01090(15) 0.47411(11) 0.62294(10) 0.0330(4) Uani 1 1 d . . . . .
H35A H 1.081385 0.461375 0.656741 0.050 Uiso 1 1 calc R U . . .
H35B H 1.019791 0.471421 0.561132 0.050 Uiso 1 1 calc R U . . .
H35C H 0.955574 0.432754 0.636447 0.050 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
S1 O2 1.4191(12) . ?
S1 O3 1.4278(12) . ?
S1 N3 1.6722(13) . ?
S1 C27 1.7584(17) . ?
O1 C13 1.2021(18) . ?
N1 C7 1.4650(19) . ?
N1 C8 1.4859(18) . ?
N1 C11 1.4554(19) . ?
N2 C9 1.4690(18) . ?
N2 C12 1.4537(17) . ?
N2 C20 1.4701(18) . ?
N3 C13 1.4288(17) . ?
N3 C19 1.4356(19) . ?
C1 C2 1.385(2) . ?
C1 C6 1.392(2) . ?
C1 C7 1.511(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(2) . ?
C3 H3 0.9500 . ?
C3 C10 1.383(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(3) . ?
C5 C10 1.381(3) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.529(2) . ?
C8 C34 1.533(2) . ?
C8 C35 1.533(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.544(2) . ?
C12 C13 1.5416(19) . ?
C12 C14 1.5073(19) . ?
C14 C15 1.384(2) . ?
C14 C19 1.3938(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.508(2) . ?
C21 C22 1.387(2) . ?
C21 C26 1.387(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(2) . ?
C27 C31 1.387(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(3) . ?
C30 C32 1.388(3) . ?
C30 C33 1.509(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(3) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O3 120.21(8) . . ?
O2 S1 N3 105.99(7) . . ?
O2 S1 C27 109.61(8) . . ?
O3 S1 N3 106.17(7) . . ?
O3 S1 C27 109.49(8) . . ?
N3 S1 C27 104.06(7) . . ?
C7 N1 C8 114.72(11) . . ?
C11 N1 C7 109.44(12) . . ?
C11 N1 C8 111.93(11) . . ?
C9 N2 C20 109.99(11) . . ?
C12 N2 C9 112.99(11) . . ?
C12 N2 C20 114.14(11) . . ?
C13 N3 S1 124.07(10) . . ?
C13 N3 C19 109.06(11) . . ?
C19 N3 S1 126.49(10) . . ?
C2 C1 C6 118.85(16) . . ?
C2 C1 C7 121.90(14) . . ?
C6 C1 C7 119.16(16) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.56(17) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.9 . . ?
C10 C3 C2 120.15(19) . . ?
C10 C3 H3 119.9 . . ?
C6 C5 H5 119.9 . . ?
C10 C5 H5 119.9 . . ?
C10 C5 C6 120.28(18) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.52(19) . . ?
C5 C6 H6 119.7 . . ?
N1 C7 C1 112.86(13) . . ?
N1 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C1 C7 H7A 109.0 . . ?
C1 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N1 C8 C9 106.51(11) . . ?
N1 C8 C34 109.27(13) . . ?
N1 C8 C35 112.97(13) . . ?
C9 C8 C34 106.13(13) . . ?
C9 C8 C35 111.28(13) . . ?
C34 C8 C35 110.38(13) . . ?
N2 C9 C8 114.09(12) . . ?
N2 C9 H9A 108.7 . . ?
N2 C9 H9B 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C3 C10 H10 120.2 . . ?
C5 C10 C3 119.62(18) . . ?
C5 C10 H10 120.2 . . ?
N1 C11 H11A 109.3 . . ?
N1 C11 H11B 109.3 . . ?
N1 C11 C12 111.81(12) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
N2 C12 C11 108.67(11) . . ?
N2 C12 C13 116.03(12) . . ?
N2 C12 C14 114.64(12) . . ?
C13 C12 C11 107.62(11) . . ?
C14 C12 C11 107.71(12) . . ?
C14 C12 C13 101.63(11) . . ?
O1 C13 N3 124.63(13) . . ?
O1 C13 C12 128.61(13) . . ?
N3 C13 C12 106.76(12) . . ?
C15 C14 C12 129.27(13) . . ?
C15 C14 C19 120.28(13) . . ?
C19 C14 C12 110.37(12) . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.87(14) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.14(15) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.61(14) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 121.3 . . ?
C19 C18 C17 117.43(14) . . ?
C19 C18 H18 121.3 . . ?
C14 C19 N3 108.89(12) . . ?
C18 C19 N3 129.43(13) . . ?
C18 C19 C14 121.67(14) . . ?
N2 C20 H20A 109.3 . . ?
N2 C20 H20B 109.3 . . ?
N2 C20 C21 111.57(12) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C22 C21 C20 120.06(13) . . ?
C26 C21 C20 121.63(14) . . ?
C26 C21 C22 118.26(14) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.03(15) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.22(16) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.29(15) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.50(16) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.70(16) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 S1 118.43(12) . . ?
C28 C27 C31 121.69(16) . . ?
C31 C27 S1 119.88(14) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.86(16) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.06(19) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C33 119.9(2) . . ?
C32 C30 C29 119.02(17) . . ?
C32 C30 C33 121.1(2) . . ?
C27 C31 H31 120.8 . . ?
C27 C31 C32 118.35(19) . . ?
C32 C31 H31 120.8 . . ?
C30 C32 C31 120.99(17) . . ?
C30 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C8 C34 H34A 109.5 . . ?
C8 C34 H34B 109.5 . . ?
C8 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C8 C35 H35A 109.5 . . ?
C8 C35 H35B 109.5 . . ?
C8 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N3 C13 O1 -11.4(2) . . . . ?
S1 N3 C13 C12 169.60(10) . . . . ?
S1 N3 C19 C14 -177.77(10) . . . . ?
S1 N3 C19 C18 2.9(2) . . . . ?
S1 C27 C28 C29 178.27(13) . . . . ?
S1 C27 C31 C32 -179.62(14) . . . . ?
O2 S1 N3 C13 -29.96(14) . . . . ?
O2 S1 N3 C19 157.91(12) . . . . ?
O2 S1 C27 C28 46.07(14) . . . . ?
O2 S1 C27 C31 -134.61(14) . . . . ?
O3 S1 N3 C13 -158.87(12) . . . . ?
O3 S1 N3 C19 29.00(14) . . . . ?
O3 S1 C27 C28 179.91(12) . . . . ?
O3 S1 C27 C31 -0.77(16) . . . . ?
N1 C8 C9 N2 -54.74(16) . . . . ?
N1 C11 C12 N2 55.65(16) . . . . ?
N1 C11 C12 C13 -70.74(14) . . . . ?
N1 C11 C12 C14 -179.61(11) . . . . ?
N2 C12 C13 O1 -36.2(2) . . . . ?
N2 C12 C13 N3 142.76(12) . . . . ?
N2 C12 C14 C15 44.8(2) . . . . ?
N2 C12 C14 C19 -138.66(13) . . . . ?
N2 C20 C21 C22 54.35(18) . . . . ?
N2 C20 C21 C26 -128.23(15) . . . . ?
N3 S1 C27 C28 -66.93(14) . . . . ?
N3 S1 C27 C31 112.39(14) . . . . ?
C1 C2 C3 C10 0.6(3) . . . . ?
C2 C1 C6 C5 -1.4(3) . . . . ?
C2 C1 C7 N1 -26.3(2) . . . . ?
C2 C3 C10 C5 -1.2(3) . . . . ?
C6 C1 C2 C3 0.7(3) . . . . ?
C6 C1 C7 N1 157.06(16) . . . . ?
C6 C5 C10 C3 0.4(3) . . . . ?
C7 N1 C8 C9 -177.06(13) . . . . ?
C7 N1 C8 C34 -62.82(18) . . . . ?
C7 N1 C8 C35 60.47(18) . . . . ?
C7 N1 C11 C12 171.13(12) . . . . ?
C7 C1 C2 C3 -175.99(16) . . . . ?
C7 C1 C6 C5 175.31(17) . . . . ?
C8 N1 C7 C1 158.16(13) . . . . ?
C8 N1 C11 C12 -60.55(16) . . . . ?
C9 N2 C12 C11 -52.37(16) . . . . ?
C9 N2 C12 C13 69.00(15) . . . . ?
C9 N2 C12 C14 -172.91(12) . . . . ?
C9 N2 C20 C21 75.49(15) . . . . ?
C10 C5 C6 C1 0.9(3) . . . . ?
C11 N1 C7 C1 -75.09(17) . . . . ?
C11 N1 C8 C9 57.47(16) . . . . ?
C11 N1 C8 C34 171.71(13) . . . . ?
C11 N1 C8 C35 -65.00(16) . . . . ?
C11 C12 C13 O1 85.74(18) . . . . ?
C11 C12 C13 N3 -95.31(13) . . . . ?
C11 C12 C14 C15 -76.26(18) . . . . ?
C11 C12 C14 C19 100.27(13) . . . . ?
C12 N2 C9 C8 55.26(16) . . . . ?
C12 N2 C20 C21 -156.31(12) . . . . ?
C12 C14 C15 C16 176.87(14) . . . . ?
C12 C14 C19 N3 3.03(16) . . . . ?
C12 C14 C19 C18 -177.62(13) . . . . ?
C13 N3 C19 C14 9.12(16) . . . . ?
C13 N3 C19 C18 -170.16(15) . . . . ?
C13 C12 C14 C15 170.78(15) . . . . ?
C13 C12 C14 C19 -12.69(15) . . . . ?
C14 C12 C13 O1 -161.23(15) . . . . ?
C14 C12 C13 N3 17.72(14) . . . . ?
C14 C15 C16 C17 -0.1(2) . . . . ?
C15 C14 C19 N3 179.92(13) . . . . ?
C15 C14 C19 C18 -0.7(2) . . . . ?
C15 C16 C17 C18 -0.4(2) . . . . ?
C16 C17 C18 C19 0.3(2) . . . . ?
C17 C18 C19 N3 179.45(14) . . . . ?
C17 C18 C19 C14 0.3(2) . . . . ?
C19 N3 C13 O1 161.91(14) . . . . ?
C19 N3 C13 C12 -17.09(15) . . . . ?
C19 C14 C15 C16 0.6(2) . . . . ?
C20 N2 C9 C8 -175.90(12) . . . . ?
C20 N2 C12 C11 -179.03(12) . . . . ?
C20 N2 C12 C13 -57.66(16) . . . . ?
C20 N2 C12 C14 60.43(17) . . . . ?
C20 C21 C22 C23 177.06(14) . . . . ?
C20 C21 C26 C25 -176.67(15) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C22 C21 C26 C25 0.8(2) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C24 C25 C26 C21 -0.6(3) . . . . ?
C26 C21 C22 C23 -0.4(2) . . . . ?
C27 S1 N3 C13 85.61(13) . . . . ?
C27 S1 N3 C19 -86.52(13) . . . . ?
C27 C28 C29 C30 1.2(3) . . . . ?
C27 C31 C32 C30 1.5(3) . . . . ?
C28 C27 C31 C32 -0.3(3) . . . . ?
C28 C29 C30 C32 -0.1(3) . . . . ?
C28 C29 C30 C33 179.89(17) . . . . ?
C29 C30 C32 C31 -1.3(3) . . . . ?
C31 C27 C28 C29 -1.0(2) . . . . ?
C33 C30 C32 C31 178.71(19) . . . . ?
C34 C8 C9 N2 -171.11(12) . . . . ?
C35 C8 C9 N2 68.78(16) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.558
_oxdiff_exptl_absorpt_empirical_full_min 0.727
####################################################################### 
# 
# 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_p602_2
_database_code_depnum_ccdc_archive 'CCDC 2414952'
loop_
_audit_author_name
_audit_author_address
'shiyong Peng'
;Wuyi University
China
;
_audit_update_record             
;
2025-01-07 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_audit_creation_date             2024-12-21
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H53 Cu N2 O4, 2(C F3 O3 S)'
_chemical_formula_sum            'C51 H53 Cu F6 N2 O10 S2'
_chemical_formula_weight         1095.61
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cu S F P Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   16.2979(4)
_cell_length_b                   15.3383(5)
_cell_length_c                   20.8584(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.353(2)
_cell_angle_gamma                90
_cell_volume                     5214.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11521
_cell_measurement_temperature    220.02(10)
_cell_measurement_theta_max      72.9510
_cell_measurement_theta_min      2.6900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.026
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33083
_diffrn_reflns_point_group_measured_fraction_full 0.855
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         2.711
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.02(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00 -35.00   0.50    0.30    -- -103.00  77.00-150.00   52
  2  ω    -66.00 -34.00   0.50    0.30    -- -103.00  77.00 -60.00   64
  3  ω    -67.00 -36.00   0.50    0.30    -- -103.00  77.00 -30.00   62
  4  ω    -68.00 -42.00   0.50    0.30    -- -103.00  77.00   0.00   52
  5  ω    -66.00 -41.00   0.50    0.30    -- -103.00  77.00 120.00   50
  6  ω      7.00  34.00   0.50    0.13    --  -43.21  38.00  90.00   54
  7  ω    -15.00  11.00   0.50    0.13    --  -43.21  38.00 -90.00   52
  8  ω     -8.00  34.00   0.50    0.13    --  -43.21  38.00-120.00   84
  9  ω    -13.00  31.00   0.50    0.13    --  -43.21  38.00-150.00   88
 10  ω     -9.00  18.00   0.50    0.13    --  -43.21  38.00-180.00   54
 11  ω     95.00 139.00   0.50    0.30    --  107.48  15.00   0.00   88
 12  ω    116.00 168.00   0.50    0.30    --  107.48  96.00 148.00  104
 13  ω     94.00 135.00   0.50    0.30    --  107.48  15.00 -30.00   82
 14  ω    101.00 126.00   0.50    0.30    --  107.48  15.00 -60.00   50
 15  ω     35.00  89.00   0.50    0.30    --  107.48 -95.00  60.00  108
 16  ω     66.00  92.00   0.50    0.30    --  107.48 -95.00  90.00   52
 17  ω     48.00 100.00   0.50    0.30    --  107.48-125.00 150.00  104
 18  ω     61.00  87.00   0.50    0.30    --  107.48 -96.00  40.00   52
 19  ω     66.00  91.00   0.50    0.30    --  107.48 -95.00-180.00   50
 20  ω    -27.00  19.00   0.50    0.13    --   43.21 -38.00-120.00   92
 21  ω     38.00  75.00   0.50    0.30    --  107.48 -77.00  60.00   74
 22  ω     -1.00  70.00   0.50    0.13    --   43.21 -96.00  40.00  142
 23  ω   -158.00 -90.00   0.50    0.30    -- -103.00 -30.00  60.00  136
 24  ω   -173.00-100.00   0.50    0.30    -- -103.00 -96.00  40.00  146
 25  ω   -127.00-102.00   0.50    0.30    -- -103.00 -15.00  60.00   50
 26  ω   -133.00 -89.00   0.50    0.30    -- -103.00 -15.00  90.00   88
 27  ω   -125.00 -98.00   0.50    0.30    -- -103.00 -15.00 120.00   54
 28  ω    -62.00   7.00   0.50    0.13    --  -43.21  96.00 148.00  138
 29  ω    -73.00 -48.00   0.50    0.30    -- -103.00  96.00 148.00   50
 30  ω    -87.00 -61.00   0.50    0.30    -- -103.00 125.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0367156000
_diffrn_orient_matrix_UB_12      0.0075891000
_diffrn_orient_matrix_UB_13      -0.0680020000
_diffrn_orient_matrix_UB_21      -0.0320532000
_diffrn_orient_matrix_UB_22      -0.0942530000
_diffrn_orient_matrix_UB_23      0.0047562000
_diffrn_orient_matrix_UB_31      -0.0809719000
_diffrn_orient_matrix_UB_32      0.0338836000
_diffrn_orient_matrix_UB_33      0.0284553000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.656
_reflns_Friedel_fraction_full    0.706
_reflns_Friedel_fraction_max     0.706
_reflns_number_gt                12146
_reflns_number_total             15777
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.121a 64-bit (release 24-04-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.800
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.16(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.365
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1392
_refine_ls_number_reflns         15777
_refine_ls_number_restraints     1307
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.1217
_refine_ls_restrained_S_all      7.209
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3265
_refine_ls_wR_factor_ref         0.3445
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.84(6)
 0.16(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 C95-F03E
 1.38 with sigma of 0.01
 F03G-C95 = F039-C95
 1.38 with sigma of 0.01
 C47-C03R = C72-C03R = C96-C72 = C96-C70 = C70-C69 = C69-C47
 1.54 with sigma of 0.01
 C68-C03S = C72A-C03S = C72A-C71 = C71-C70A = C70A-C69A = C69A-C68
 1.54 with sigma of 0.01
 C47-C03R
 1.6 with sigma of 0.01
 S3-O12
 1.43 with sigma of 0.01
 F9-C46 = F78-C46
 1.34 with sigma of 0.01
 C43-C42
 1.54 with sigma of 0.01
 C42-C41 = C41-C40
 1.54 with sigma of 0.01
 F039-F03G \\sim F0-F03H
 with sigma of 0.04
 S4-F03G \\sim S4-F03H
 with sigma of 0.04
 F03E-C95 \\sim F03F-C95A
 with sigma of 0.02
 F03G-C95 \\sim F03H-C95A
 with sigma of 0.02
 F03E-F03G \\sim F03F-F03H
 with sigma of 0.04
 S4-F039 \\sim S4-F0
 with sigma of 0.04
 S4-F03E \\sim S4-F03F
 with sigma of 0.04
 S4-C95 \\sim S4-C95A
 with sigma of 0.02
 F039-F03E \\sim F0-F03F
 with sigma of 0.04
 F039-C95 \\sim F0-C95A
 with sigma of 0.02
 C72-C03R \\sim C72A-C03S
 with sigma of 0.02
 C69-C70 \\sim C69A-C70A
 with sigma of 0.02
 C67-C69 \\sim C67-C69A
 with sigma of 0.04
 C67-C03R \\sim C67-C03S
 with sigma of 0.04
 C72-C70 \\sim C72A-C70A
 with sigma of 0.04
 C69-C03R \\sim C69A-C03S
 with sigma of 0.04
 Cu1-H4A \\sim Cu1-H4B
 with sigma of 0.02
 Cu2-H14A \\sim Cu2-H14B
 with sigma of 0.02
4. Rigid bond restraints
 C03S, C68, C70A, C71, C72A
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0008
 C70A, C71
 with sigma for 1-2 distances of 0.0009 and sigma for 1-3 distances of 0.0009
 C03R, C47, C72
 with sigma for 1-2 distances of 0.00009 and sigma for 1-3 distances of 0.00009
 S4, F0, F03E, F03F, F03G, F03H, F039, O16, O17, O18, C95, C95A
 with sigma for 1-2 distances of 0.00009 and sigma for 1-3 distances of 0.00009
 S4, F03H
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0008
 S3, O12
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0008
 S3, F15
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0008
5. Uiso/Uaniso restraints and constraints
C03S \\sim C70A \\sim C71 \\sim C72A: within 2A with sigma of 0.0006 and sigma
for terminal atoms of 0.0012 within 2A
C70A \\sim C71: within 2A with sigma of 0.0007 and sigma for terminal atoms of
0.0014 within 2A
C03R \\sim C47 \\sim C72: within 2A with sigma of 0.0007 and sigma for terminal
atoms of 0.0014 within 2A
S4 \\sim F03H: within 2A with sigma of 0.0007 and sigma for terminal atoms of
0.0014 within 2A
S3 \\sim F15: within 2A with sigma of 0.0007 and sigma for terminal atoms of
0.0014 within 2A
S3 \\sim O12: within 2A with sigma of 0.0007 and sigma for terminal atoms of
0.0014 within 2A
Uanis(C68) \\sim Ueq: with sigma of 0.0008 and sigma for terminal atoms of
0.0016
Uanis(C95A) = Uanis(S4)
6. Rigid body (RIGU) restrains
 S3, F9, F15, F78, O11, O12, O13, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.008
 S2, F4, F5, F6, O8, O9, O10, C48
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.007
 S4, F03E, F03G, F039, O16, O17, O18, C95
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.007
 S4, F0, F03E, F03F, F03G, F03H, F039, O16, O17, O18, C95, C95A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.008
 Cu1, O1, O2, O3, H3A, H3B, O4, H4A, H4B, N1, N2, C1, C01D, C01J, H01J, C01V,
 C2, C3, H3, C4, H4, C5, H5, C6, H6, C7, C8, H8, C9, H9, C10, C11, H11, C12,
 H12, C13, C14, H14C, H14D, C15, C16, C17, H17, C18, H18, C19, C20, H20, C21,
 C22, C23, H23, C24, H24, C25, H25, C26, H26, C27, C027, H02A, H02B, C28, H28,
 C29, H29, C30, H30, C31, H31, C32, H32, C33, H33A, H33B, C34, H34A, H34B, C35,
 H35A, H35B, C36, H36A, H36B, C37, H37A, H37B, C38, H38, C39, H39, C40, H40A,
 H40B, C41, H41A, H41B, C42, H42A, H42B, C43, H43A, H43B, C44, H44A, H44B, C94,
 H94A, H94B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.008
 Cu2, H14A, H14B, O00D, O007, O14, O15, H15A, H15B, N3, N4, C00H, C00O, H00O,
 C01K, H01A, H01B, C03R, H03A, H03B, C03S, H03C, H03D, C47, H47, C49, H49, C50,
 H50, C51, C52, H52, C53, H53, C54, C55, H55, C56, H56, C57, H57, C58, H58, C59,
  C60, C61, H61, C62, C63, H63A, H63B, C64, C65, C66, H66A, H66B, C67, H67,
 H67A, C68, H68, C69, H69A, H69B, C69A, H69C, H69D, C70, H70A, H70B, C70A, H70C,
  H70D, C71, H71A, H71B, C72, H72A, H72B, C72A, H72C, H72D, C73, C74, H74, C75,
 H75, C76, H76, C77, H77A, H77B, C78, H78A, H78B, C79, H79A, H79B, C80, H80A,
 H80B, C81, H81A, H81B, C82, C83, H83, C84, H84, C85, H85, C86, H86, C87, C88,
 H88, C89, H89, C90, C91, H91, C92, H92, C93, C96, H96A, H96B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.008
7. Others
 Sof(C03S)=Sof(H03C)=Sof(H03D)=Sof(H67A)=Sof(C68)=Sof(H68)=Sof(C69A)=Sof(H69C)=
 Sof(H69D)=Sof(C70A)=Sof(H70C)=Sof(H70D)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(C72A)=
 Sof(H72C)=Sof(H72D)=1-FVAR(1)
 Sof(C03R)=Sof(H03A)=Sof(H03B)=Sof(C47)=Sof(H47)=Sof(H67)=Sof(C69)=Sof(H69A)=
 Sof(H69B)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(C96)=
 Sof(H96A)=Sof(H96B)=FVAR(1)
 Sof(F0)=Sof(F03F)=Sof(F03H)=Sof(C95A)=1-FVAR(2)
 Sof(F03E)=Sof(F03G)=Sof(F039)=Sof(C95)=FVAR(2)
8.a Free rotating group:
 O4(H4A,H4B), O14(H14A,H14B)
8.b Rotating group:
 O3(H3A,H3B), O15(H15A,H15B)
8.c Ternary CH refined with riding coordinates:
 C31(H31), C32(H32), C38(H38), C39(H39), C47(H47), C67(H67A), C67(H67),
 C68(H68), C75(H75), C76(H76)
8.d Secondary CH2 refined with riding coordinates:
 C14(H14C,H14D), C027(H02A,H02B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C37(H37A,H37B), C40(H40A,H40B), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C94(H94A,H94B), C01K(H01A,
 H01B), C03R(H03A,H03B), C03S(H03C,H03D), C63(H63A,H63B), C66(H66A,H66B),
 C69(H69A,H69B), C69A(H69C,H69D), C70(H70A,H70B), C70A(H70C,H70D), C71(H71A,
 H71B), C72(H72A,H72B), C72A(H72C,H72D), C77(H77A,H77B), C78(H78A,H78B),
 C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C96(H96A,H96B)
8.e Aromatic/amide H refined with riding coordinates:
 C01J(H01J), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11),
 C12(H12), C17(H17), C18(H18), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C00O(H00O), C49(H49), C50(H50), C52(H52),
 C53(H53), C55(H55), C56(H56), C57(H57), C58(H58), C61(H61), C74(H74), C83(H83),
  C84(H84), C85(H85), C86(H86), C88(H88), C89(H89), C91(H91), C92(H92)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.24979(10) 0.92213(16) 0.87559(10) 0.0827(7) Uani 1 1 d D . . . .
O1 O -0.4378(7) 0.7782(9) 0.7996(6) 0.105(3) Uani 1 1 d . . . . .
O2 O -0.4663(5) 1.0447(8) 0.9123(4) 0.085(2) Uani 1 1 d . . . . .
O3 O -0.1877(7) 0.9619(11) 0.9540(6) 0.115(4) Uani 1 1 d . . . . .
H3A H -0.185414 0.920029 0.988080 0.172 Uiso 1 1 d R U . . .
H3B H -0.130238 0.969398 0.947580 0.172 Uiso 1 1 d R U . . .
O4 O -0.1547(6) 0.9048(10) 0.8230(6) 0.107(4) Uani 1 1 d G . . . .
H4A H -0.165433 0.890045 0.784113 0.161 Uiso 1 1 d DG U . . .
H4B H -0.121534 0.865185 0.836636 0.161 Uiso 1 1 d DG U . . .
N1 N -0.3240(6) 0.8395(8) 0.8344(5) 0.073(2) Uani 1 1 d . . . . .
N2 N -0.3390(5) 1.0002(8) 0.8944(5) 0.066(2) Uani 1 1 d . . . . .
C1 C -0.4763(8) 1.1512(14) 0.7262(7) 0.094(3) Uani 1 1 d . . . . .
C01D C -0.4171(6) 0.9814(9) 0.8893(5) 0.066(2) Uani 1 1 d . . . . .
C01J C -0.5052(8) 1.0930(15) 0.7714(6) 0.089(3) Uani 1 1 d . . . . .
H01J H -0.533835 1.113804 0.807872 0.107 Uiso 1 1 calc R U . . .
C01V C -0.3998(8) 0.8432(10) 0.8318(6) 0.075(3) Uani 1 1 d . . . . .
C2 C -0.4814(9) 1.2500(15) 0.7368(8) 0.099(3) Uani 1 1 d . . . . .
C3 C -0.5146(9) 1.2888(15) 0.7891(8) 0.101(4) Uani 1 1 d . . . . .
H3 H -0.535934 1.252398 0.821883 0.121 Uiso 1 1 calc R U . . .
C4 C -0.5190(14) 1.3735(19) 0.7973(13) 0.130(6) Uani 1 1 d . . . . .
H4 H -0.542789 1.396336 0.835222 0.156 Uiso 1 1 calc R U . . .
C5 C -0.4878(16) 1.433(3) 0.7486(16) 0.162(8) Uani 1 1 d . . . . .
H5 H -0.487383 1.494641 0.753853 0.195 Uiso 1 1 calc R U . . .
C6 C -0.4566(14) 1.389(2) 0.6900(15) 0.149(7) Uani 1 1 d . . . . .
H6 H -0.438103 1.421652 0.654201 0.178 Uiso 1 1 calc R U . . .
C7 C -0.4558(12) 1.310(2) 0.6898(12) 0.131(6) Uani 1 1 d . . . . .
C8 C -0.4189(15) 1.268(2) 0.6319(12) 0.140(7) Uani 1 1 d . . . . .
H8 H -0.401163 1.305612 0.598550 0.168 Uiso 1 1 calc R U . . .
C9 C -0.4079(17) 1.178(2) 0.6219(13) 0.149(8) Uani 1 1 d . . . . .
H9 H -0.382971 1.155040 0.584454 0.179 Uiso 1 1 calc R U . . .
C10 C -0.4376(11) 1.1229(17) 0.6734(8) 0.110(4) Uani 1 1 d . . . . .
C11 C -0.4244(14) 1.0331(18) 0.6644(8) 0.118(5) Uani 1 1 d . . . . .
H11 H -0.396173 1.013413 0.627442 0.141 Uiso 1 1 calc R U . . .
C12 C -0.4532(10) 0.9709(15) 0.7103(6) 0.097(4) Uani 1 1 d . . . . .
H12 H -0.445674 0.909970 0.704698 0.117 Uiso 1 1 calc R U . . .
C13 C -0.4926(8) 1.0049(14) 0.7636(6) 0.086(3) Uani 1 1 d . . . . .
C14 C -0.5252(7) 0.9413(13) 0.8121(6) 0.085(4) Uani 1 1 d . . . . .
H14C H -0.548752 0.890704 0.788915 0.103 Uiso 1 1 calc R U . . .
H14D H -0.570397 0.969627 0.835799 0.103 Uiso 1 1 calc R U . . .
C15 C -0.4602(6) 0.9070(10) 0.8619(5) 0.071(2) Uani 1 1 d . . . . .
C16 C -0.4526(7) 0.8102(11) 0.9649(6) 0.074(2) Uani 1 1 d . . . . .
C17 C -0.4145(10) 0.8573(14) 1.0152(7) 0.091(3) Uani 1 1 d . . . . .
H17 H -0.424026 0.918147 1.018900 0.109 Uiso 1 1 calc R U . . .
C18 C -0.3638(10) 0.8165(13) 1.0589(7) 0.092(3) Uani 1 1 d . . . . .
H18 H -0.337321 0.849806 1.091352 0.111 Uiso 1 1 calc R U . . .
C19 C -0.3509(8) 0.7265(12) 1.0559(6) 0.083(3) Uani 1 1 d . . . . .
C20 C -0.4370(7) 0.7238(10) 0.9605(5) 0.072(3) Uani 1 1 d . . . . .
H20 H -0.461254 0.692194 0.926135 0.087 Uiso 1 1 calc R U . . .
C21 C -0.3854(7) 0.6772(10) 1.0052(5) 0.069(2) Uani 1 1 d . . . . .
C22 C -0.3717(7) 0.5864(10) 0.9999(5) 0.070(2) Uani 1 1 d . . . . .
C23 C -0.4016(8) 0.5337(10) 0.9513(6) 0.075(3) Uani 1 1 d . . . . .
H23 H -0.438747 0.557550 0.920747 0.090 Uiso 1 1 calc R U . . .
C24 C -0.3789(9) 0.4480(11) 0.9461(7) 0.083(3) Uani 1 1 d . . . . .
H24 H -0.399691 0.413096 0.912034 0.100 Uiso 1 1 calc R U . . .
C25 C -0.3242(10) 0.4119(14) 0.9921(8) 0.096(4) Uani 1 1 d . . . . .
H25 H -0.306157 0.353307 0.987633 0.115 Uiso 1 1 calc R U . . .
C26 C -0.2983(9) 0.4589(11) 1.0409(8) 0.088(3) Uani 1 1 d . . . . .
H26 H -0.264694 0.432421 1.072765 0.105 Uiso 1 1 calc R U . . .
C27 C -0.3182(8) 0.5441(11) 1.0467(6) 0.076(2) Uani 1 1 d . . . . .
C027 C -0.5075(7) 0.8583(12) 0.9169(6) 0.082(4) Uani 1 1 d . . . . .
H02A H -0.540879 0.901433 0.940526 0.099 Uiso 1 1 calc R U . . .
H02B H -0.545688 0.815710 0.897191 0.099 Uiso 1 1 calc R U . . .
C28 C -0.2873(9) 0.5984(14) 1.0998(7) 0.092(3) Uani 1 1 d . . . . .
H28 H -0.254913 0.571998 1.132472 0.110 Uiso 1 1 calc R U . . .
C29 C -0.3027(9) 0.6802(13) 1.1033(7) 0.088(3) Uani 1 1 d . . . . .
H29 H -0.281340 0.711983 1.138711 0.105 Uiso 1 1 calc R U . . .
C30 C -0.4154(9) 1.1135(15) 0.9360(7) 0.099(4) Uani 1 1 d . . . . .
H30 H -0.431500 1.163685 0.959516 0.118 Uiso 1 1 calc R U . . .
C31 C -0.3290(9) 1.0877(12) 0.9148(6) 0.080(3) Uani 1 1 d . . . . .
H31 H -0.287982 1.093032 0.950493 0.096 Uiso 1 1 calc R U . . .
C32 C -0.3103(14) 1.1486(13) 0.8600(8) 0.102(4) Uani 1 1 d . . . . .
H32 H -0.362412 1.160277 0.836046 0.122 Uiso 1 1 calc R U . . .
C33 C -0.2514(17) 1.1171(14) 0.8161(11) 0.129(7) Uani 1 1 d . . . . .
H33A H -0.273089 1.062673 0.796997 0.155 Uiso 1 1 calc R U . . .
H33B H -0.201356 1.101450 0.840722 0.155 Uiso 1 1 calc R U . . .
C34 C -0.2266(12) 1.1756(15) 0.7630(9) 0.111(5) Uani 1 1 d . . . . .
H34A H -0.271350 1.177421 0.730681 0.133 Uiso 1 1 calc R U . . .
H34B H -0.177523 1.150850 0.741983 0.133 Uiso 1 1 calc R U . . .
C35 C -0.2069(13) 1.2709(15) 0.7849(9) 0.112(5) Uani 1 1 d . . . . .
H35A H -0.199290 1.309196 0.747238 0.134 Uiso 1 1 calc R U . . .
H35B H -0.156004 1.272038 0.811115 0.134 Uiso 1 1 calc R U . . .
C36 C -0.283(2) 1.303(2) 0.8263(16) 0.177(12) Uani 1 1 d . . . . .
H36A H -0.335271 1.297879 0.801893 0.213 Uiso 1 1 calc R U . . .
H36B H -0.275992 1.363510 0.841259 0.213 Uiso 1 1 calc R U . . .
C37 C -0.3694(13) 0.7323(17) 0.7674(9) 0.117(5) Uani 1 1 d . . . . .
H37A H -0.366053 0.750095 0.721839 0.140 Uiso 1 1 calc R U . . .
H37B H -0.377544 0.668407 0.769307 0.140 Uiso 1 1 calc R U . . .
C38 C -0.2932(12) 0.7576(12) 0.8025(8) 0.098(3) Uani 1 1 d . . . . .
H38 H -0.250062 0.773605 0.770759 0.117 Uiso 1 1 calc R U . . .
C39 C -0.2552(11) 0.6891(13) 0.8534(9) 0.100(4) Uani 1 1 d . . . . .
H39 H -0.301896 0.663103 0.877628 0.120 Uiso 1 1 calc R U . . .
C40 C -0.2164(12) 0.6187(13) 0.8170(11) 0.125(6) Uani 1 1 d D . . . .
H40A H -0.174333 0.644419 0.788654 0.149 Uiso 1 1 calc R U . . .
H40B H -0.258529 0.591140 0.789232 0.149 Uiso 1 1 calc R U . . .
C41 C -0.1756(11) 0.5474(14) 0.8583(10) 0.136(6) Uani 1 1 d D . . . .
H41A H -0.218754 0.512250 0.879329 0.163 Uiso 1 1 calc R U . . .
H41B H -0.143669 0.508058 0.830293 0.163 Uiso 1 1 calc R U . . .
C42 C -0.1188(10) 0.5859(13) 0.9095(10) 0.129(6) Uani 1 1 d D . . . .
H42A H -0.102805 0.540535 0.940906 0.155 Uiso 1 1 calc R U . . .
H42B H -0.068505 0.609378 0.889534 0.155 Uiso 1 1 calc R U . . .
C43 C -0.1657(14) 0.6583(14) 0.9425(13) 0.138(7) Uani 1 1 d D . . . .
H43A H -0.213158 0.631941 0.964646 0.166 Uiso 1 1 calc R U . . .
H43B H -0.129511 0.683805 0.975918 0.166 Uiso 1 1 calc R U . . .
C44 C -0.1958(11) 0.7286(14) 0.9024(10) 0.105(4) Uani 1 1 d . . . . .
H44A H -0.149519 0.757357 0.880194 0.127 Uiso 1 1 calc R U . . .
H44B H -0.224290 0.772715 0.928757 0.127 Uiso 1 1 calc R U . . .
C94 C -0.280(2) 1.2326(17) 0.8866(11) 0.149(9) Uani 1 1 d . . . . .
H94A H -0.222636 1.226196 0.902735 0.178 Uiso 1 1 calc R U . . .
H94B H -0.314741 1.252585 0.922240 0.178 Uiso 1 1 calc R U . . .
Cu2 Cu 0.23951(10) 0.59378(12) 0.64327(9) 0.0659(5) Uani 1 1 d D . . . .
O00D O 0.0364(7) 0.7126(8) 0.7124(6) 0.103(3) Uani 1 1 d . . . . .
O007 O 0.0346(5) 0.4586(6) 0.5872(4) 0.0701(19) Uani 1 1 d . . . . .
O14 O 0.3268(6) 0.6131(7) 0.7086(5) 0.089(3) Uani 1 1 d G . . . .
H14A H 0.332205 0.589546 0.671491 0.134 Uiso 1 1 d DG U . . .
H14B H 0.278488 0.635697 0.707826 0.134 Uiso 1 1 d DG U . . .
O15 O 0.3174(8) 0.5729(11) 0.5789(7) 0.129(6) Uani 1 1 d . . . . .
H15A H 0.298473 0.547545 0.533713 0.193 Uiso 1 1 d R U . . .
H15B H 0.349285 0.625498 0.556647 0.193 Uiso 1 1 d R U . . .
N3 N 0.1565(5) 0.5130(5) 0.6117(4) 0.0537(17) Uani 1 1 d . . . . .
N4 N 0.1579(7) 0.6666(7) 0.6828(5) 0.069(2) Uani 1 1 d . . . . .
C00H C 0.1109(6) 0.8196(8) 0.4987(5) 0.0590(18) Uani 1 1 d . . . . .
C00O C 0.0588(7) 0.7767(9) 0.5417(6) 0.064(2) Uani 1 1 d . . . . .
H00O H 0.033824 0.810484 0.574437 0.077 Uiso 1 1 calc R U . . .
C01K C -0.0139(7) 0.6470(10) 0.5870(6) 0.069(3) Uani 1 1 d . . . . .
H01A H -0.051557 0.606979 0.564047 0.083 Uiso 1 1 calc R U . . .
H01B H -0.047658 0.693371 0.606648 0.083 Uiso 1 1 calc R U . . .
C03R C 0.1934(17) 0.364(2) 0.7019(15) 0.162(4) Uani 0.64(2) 1 d D U P A 1
H03A H 0.187259 0.424206 0.718815 0.194 Uiso 0.64(2) 1 calc R U P A 1
H03B H 0.140244 0.333740 0.706851 0.194 Uiso 0.64(2) 1 calc R U P A 1
C03S C 0.251(3) 0.399(2) 0.6933(12) 0.087(4) Uani 0.36(2) 1 d D U P A 2
H03C H 0.195750 0.404482 0.712039 0.104 Uiso 0.36(2) 1 calc R U P A 2
H03D H 0.280770 0.454732 0.698121 0.104 Uiso 0.36(2) 1 calc R U P A 2
C47 C 0.217(3) 0.3678(19) 0.6297(13) 0.161(4) Uani 0.64(2) 1 d D U P A 1
H47 H 0.268898 0.401942 0.634402 0.193 Uiso 0.64(2) 1 calc R U P A 1
C49 C 0.0383(10) 0.5205(15) 0.7916(7) 0.095(4) Uani 1 1 d . . . . .
H49 H 0.047189 0.581136 0.797736 0.114 Uiso 1 1 calc R U . . .
C50 C 0.0634(13) 0.4609(16) 0.8360(7) 0.109(5) Uani 1 1 d . . . . .
H50 H 0.085055 0.481313 0.875623 0.130 Uiso 1 1 calc R U . . .
C51 C 0.0588(9) 0.3714(13) 0.8256(6) 0.088(3) Uani 1 1 d . . . . .
C52 C 0.0903(12) 0.3076(17) 0.8719(8) 0.108(5) Uani 1 1 d . . . . .
H52 H 0.113162 0.328244 0.911010 0.130 Uiso 1 1 calc R U . . .
C53 C 0.0883(11) 0.2255(17) 0.8619(8) 0.104(4) Uani 1 1 d . . . . .
H53 H 0.112558 0.187496 0.892595 0.125 Uiso 1 1 calc R U . . .
C54 C 0.0516(8) 0.1900(13) 0.8074(6) 0.084(3) Uani 1 1 d . . . . .
C55 C 0.0521(11) 0.1039(16) 0.7963(9) 0.107(4) Uani 1 1 d . . . . .
H55 H 0.075056 0.066695 0.828029 0.128 Uiso 1 1 calc R U . . .
C56 C 0.0195(12) 0.0649(16) 0.7385(9) 0.109(5) Uani 1 1 d . . . . .
H56 H 0.020853 0.003602 0.732025 0.131 Uiso 1 1 calc R U . . .
C57 C -0.0129(9) 0.1185(13) 0.6942(8) 0.092(3) Uani 1 1 d . . . . .
H57 H -0.037770 0.095297 0.656659 0.110 Uiso 1 1 calc R U . . .
C58 C -0.0099(8) 0.2060(12) 0.7033(6) 0.082(3) Uani 1 1 d . . . . .
H58 H -0.029713 0.242201 0.669651 0.099 Uiso 1 1 calc R U . . .
C59 C 0.0204(7) 0.2473(12) 0.7589(6) 0.079(3) Uani 1 1 d . . . . .
C60 C 0.0221(6) 0.3388(11) 0.7699(5) 0.073(2) Uani 1 1 d . . . . .
C61 C -0.0098(7) 0.4018(11) 0.7261(6) 0.073(2) Uani 1 1 d . . . . .
H61 H -0.037587 0.381443 0.688856 0.087 Uiso 1 1 calc R U . . .
C62 C -0.0028(7) 0.4872(11) 0.7343(6) 0.074(2) Uani 1 1 d . . . . .
C63 C -0.0372(8) 0.5512(11) 0.6853(6) 0.077(3) Uani 1 1 d . . . . .
H63A H -0.067538 0.597600 0.708013 0.092 Uiso 1 1 calc R U . . .
H63B H -0.076710 0.520131 0.657165 0.092 Uiso 1 1 calc R U . . .
C64 C 0.0305(6) 0.5943(9) 0.6426(5) 0.0619(19) Uani 1 1 d . . . . .
C65 C 0.0802(6) 0.5220(7) 0.6126(5) 0.0553(18) Uani 1 1 d . . . . .
C66 C 0.0919(8) 0.3953(10) 0.5603(6) 0.076(3) Uani 1 1 d . . . . .
H66A H 0.088354 0.394877 0.512889 0.091 Uiso 1 1 calc R U . . .
H66B H 0.080005 0.335948 0.576405 0.091 Uiso 1 1 calc R U . . .
C67 C 0.1755(7) 0.4252(7) 0.5824(5) 0.0613(19) Uani 1 1 d D . . . .
H67A H 0.203913 0.440500 0.541551 0.074 Uiso 0.36(2) 1 calc R U P A 2
H67 H 0.211775 0.433384 0.544369 0.074 Uiso 0.64(2) 1 calc R U P A 1
C68 C 0.247(2) 0.371(2) 0.6235(12) 0.064(4) Uani 0.36(2) 1 d D U P A 2
H68 H 0.300672 0.385084 0.603828 0.076 Uiso 0.36(2) 1 calc R U P A 2
C69 C 0.254(3) 0.285(2) 0.5985(17) 0.164(16) Uani 0.64(2) 1 d D . P A 1
H69A H 0.208786 0.245168 0.587218 0.197 Uiso 0.64(2) 1 calc R U P A 1
H69B H 0.281146 0.302719 0.558111 0.197 Uiso 0.64(2) 1 calc R U P A 1
C69A C 0.227(4) 0.2743(17) 0.6065(18) 0.117(19) Uani 0.36(2) 1 d D . P A 2
H69C H 0.170589 0.271983 0.589198 0.141 Uiso 0.36(2) 1 calc R U P A 2
H69D H 0.264389 0.256767 0.571403 0.141 Uiso 0.36(2) 1 calc R U P A 2
C70 C 0.317(2) 0.235(2) 0.6400(9) 0.117(11) Uani 0.64(2) 1 d D . P A 1
H70A H 0.370717 0.265219 0.638628 0.140 Uiso 0.64(2) 1 calc R U P A 1
H70B H 0.324452 0.175652 0.622387 0.140 Uiso 0.64(2) 1 calc R U P A 1
C70A C 0.234(3) 0.205(2) 0.6600(16) 0.093(4) Uani 0.36(2) 1 d D U P A 2
H70C H 0.238825 0.145480 0.642116 0.111 Uiso 0.36(2) 1 calc R U P A 2
H70D H 0.187197 0.207710 0.689631 0.111 Uiso 0.36(2) 1 calc R U P A 2
C71 C 0.315(3) 0.234(2) 0.693(2) 0.093(4) Uani 0.36(2) 1 d D U P A 2
H71A H 0.359466 0.238556 0.661372 0.111 Uiso 0.36(2) 1 calc R U P A 2
H71B H 0.331287 0.190745 0.726145 0.111 Uiso 0.36(2) 1 calc R U P A 2
C72 C 0.2603(13) 0.3159(11) 0.7400(6) 0.062(4) Uani 0.64(2) 1 d D U P A 1
H72A H 0.239743 0.304486 0.783726 0.074 Uiso 0.64(2) 1 calc R U P A 1
H72B H 0.308708 0.354575 0.744018 0.074 Uiso 0.64(2) 1 calc R U P A 1
C72A C 0.299(3) 0.324(2) 0.725(2) 0.093(4) Uani 0.36(2) 1 d D U P A 2
H72C H 0.271383 0.311328 0.765782 0.112 Uiso 0.36(2) 1 calc R U P A 2
H72D H 0.353782 0.347432 0.735818 0.112 Uiso 0.36(2) 1 calc R U P A 2
C73 C 0.0809(8) 0.6572(8) 0.6793(5) 0.066(2) Uani 1 1 d . . . . .
C74 C 0.0910(14) 0.7673(14) 0.7488(10) 0.116(5) Uani 1 1 d . . . . .
H74 H 0.076977 0.807351 0.781676 0.139 Uiso 1 1 calc R U . . .
C75 C 0.1755(10) 0.7471(9) 0.7233(7) 0.086(3) Uani 1 1 d . . . . .
H75 H 0.214391 0.733146 0.759154 0.103 Uiso 1 1 calc R U . . .
C76 C 0.2092(13) 0.8267(11) 0.6810(10) 0.109(4) Uani 1 1 d . . . . .
H76 H 0.163194 0.850399 0.654246 0.130 Uiso 1 1 calc R U . . .
C77 C 0.2341(16) 0.8939(11) 0.7297(12) 0.123(6) Uani 1 1 d . . . . .
H77A H 0.185967 0.909879 0.755928 0.147 Uiso 1 1 calc R U . . .
H77B H 0.276305 0.868898 0.758691 0.147 Uiso 1 1 calc R U . . .
C78 C 0.266(3) 0.9692(17) 0.7002(17) 0.170(10) Uani 1 1 d . . . . .
H78A H 0.284773 1.009716 0.734081 0.204 Uiso 1 1 calc R U . . .
H78B H 0.220528 0.998399 0.676556 0.204 Uiso 1 1 calc R U . . .
C79 C 0.332(2) 0.9539(18) 0.6567(18) 0.169(9) Uani 1 1 d . . . . .
H79A H 0.381808 0.937764 0.681326 0.203 Uiso 1 1 calc R U . . .
H79B H 0.343885 1.008254 0.632862 0.203 Uiso 1 1 calc R U . . .
C80 C 0.3114(18) 0.8816(15) 0.6093(15) 0.154(8) Uani 1 1 d . . . . .
H80A H 0.272776 0.904440 0.576604 0.184 Uiso 1 1 calc R U . . .
H80B H 0.362164 0.863571 0.587116 0.184 Uiso 1 1 calc R U . . .
C81 C 0.2736(13) 0.8028(11) 0.6411(10) 0.107(4) Uani 1 1 d . . . . .
H81A H 0.253061 0.762285 0.607709 0.128 Uiso 1 1 calc R U . . .
H81B H 0.316078 0.771980 0.666513 0.128 Uiso 1 1 calc R U . . .
C82 C 0.1298(6) 0.9071(9) 0.5010(5) 0.0613(19) Uani 1 1 d . . . . .
C83 C 0.0989(7) 0.9658(9) 0.5503(6) 0.068(2) Uani 1 1 d . . . . .
H83 H 0.060981 0.944608 0.580959 0.081 Uiso 1 1 calc R U . . .
C84 C 0.1233(9) 1.0496(10) 0.5529(7) 0.080(3) Uani 1 1 d . . . . .
H84 H 0.101006 1.086292 0.585165 0.096 Uiso 1 1 calc R U . . .
C85 C 0.1795(9) 1.0843(12) 0.5106(7) 0.086(3) Uani 1 1 d . . . . .
H85 H 0.196812 1.143227 0.514652 0.103 Uiso 1 1 calc R U . . .
C86 C 0.2104(8) 1.0315(11) 0.4616(8) 0.086(3) Uani 1 1 d . . . . .
H86 H 0.248415 1.055232 0.431931 0.103 Uiso 1 1 calc R U . . .
C87 C 0.1861(7) 0.9436(10) 0.4556(6) 0.071(2) Uani 1 1 d . . . . .
C88 C 0.2172(10) 0.8925(12) 0.4089(7) 0.089(4) Uani 1 1 d . . . . .
H88 H 0.254139 0.917332 0.378901 0.107 Uiso 1 1 calc R U . . .
C89 C 0.1971(10) 0.8056(12) 0.4033(7) 0.089(4) Uani 1 1 d . . . . .
H89 H 0.217860 0.772305 0.368657 0.107 Uiso 1 1 calc R U . . .
C90 C 0.1470(7) 0.7670(9) 0.4480(6) 0.068(2) Uani 1 1 d . . . . .
C91 C 0.1289(9) 0.6751(10) 0.4477(6) 0.076(3) Uani 1 1 d . . . . .
H91 H 0.154170 0.639508 0.416240 0.091 Uiso 1 1 calc R U . . .
C92 C 0.0791(8) 0.6382(10) 0.4889(6) 0.072(3) Uani 1 1 d . . . . .
H92 H 0.067742 0.577603 0.485290 0.087 Uiso 1 1 calc R U . . .
C93 C 0.0413(8) 0.6877(9) 0.5396(5) 0.067(2) Uani 1 1 d . . . . .
C96 C 0.2880(15) 0.2287(12) 0.7103(9) 0.079(6) Uani 0.64(2) 1 d D . P A 1
H96A H 0.241799 0.186946 0.712272 0.095 Uiso 0.64(2) 1 calc R U P A 1
H96B H 0.333392 0.204680 0.736647 0.095 Uiso 0.64(2) 1 calc R U P A 1
S1 S -0.1484(2) 0.9082(3) 0.64496(17) 0.0837(9) Uani 1 1 d . . . . .
F1 F -0.2839(8) 0.8279(10) 0.6169(10) 0.161(6) Uani 1 1 d . . . . .
F2 F -0.1913(7) 0.7479(7) 0.6591(5) 0.108(3) Uani 1 1 d . . . . .
F3 F -0.1735(9) 0.7885(7) 0.5614(5) 0.117(3) Uani 1 1 d . . . . .
O5 O -0.1876(9) 0.9354(11) 0.7019(6) 0.120(4) Uani 1 1 d . . . . .
O6 O -0.1716(14) 0.9611(9) 0.6025(7) 0.148(7) Uani 1 1 d . . . . .
O7 O -0.0649(8) 0.8815(10) 0.6543(8) 0.124(5) Uani 1 1 d . . . . .
C45 C -0.2052(10) 0.8134(14) 0.6198(8) 0.094(4) Uani 1 1 d . . . . .
S2 S 0.3138(4) 0.5567(5) 0.8872(3) 0.132(2) Uani 1 1 d . . . . .
F4 F 0.2045(13) 0.6678(16) 0.8733(12) 0.201(8) Uani 1 1 d . . . . .
F5 F 0.3204(16) 0.7224(16) 0.8485(8) 0.206(10) Uani 1 1 d . . . . .
F6 F 0.308(2) 0.7046(12) 0.9466(7) 0.279(16) Uani 1 1 d . . . . .
O8 O 0.3961(12) 0.5547(19) 0.8989(11) 0.184(8) Uani 1 1 d . . . . .
O9 O 0.2589(11) 0.5145(13) 0.9313(7) 0.137(5) Uani 1 1 d . . . . .
O10 O 0.2965(10) 0.5358(12) 0.8199(6) 0.125(5) Uani 1 1 d . . . . .
C48 C 0.2909(19) 0.6747(17) 0.8841(9) 0.124(5) Uani 1 1 d . . . . .
S3 S -0.0406(9) 0.4132(11) 1.0806(7) 0.232(4) Uani 1 1 d D U . . .
F9 F -0.1099(17) 0.348(2) 0.9890(14) 0.243(12) Uani 1 1 d D . . . .
F15 F -0.0133(17) 0.291(2) 1.0704(14) 0.240(5) Uani 1 1 d . U . . .
F78 F 0.024(2) 0.380(5) 1.0148(19) 0.47(3) Uani 1 1 d D . . . .
O11 O 0.0021(9) 0.3721(19) 1.1329(12) 0.185(9) Uani 1 1 d . . . . .
O12 O -0.1201(15) 0.389(2) 1.1068(15) 0.245(5) Uani 1 1 d D U . . .
O13 O -0.093(2) 0.491(3) 1.0634(12) 0.232(12) Uani 1 1 d . . . . .
C46 C -0.0467(16) 0.337(3) 1.0287(19) 0.219(12) Uani 1 1 d D . . . .
S4 S 0.4979(4) 0.6950(6) 0.6116(5) 0.162(3) Uani 1 1 d . U . B 1
F0 F 0.604(3) 0.581(4) 0.637(3) 0.21(2) Uani 0.46(3) 1 d D . P C 2
F03E F 0.551(2) 0.5513(19) 0.5604(18) 0.179(14) Uani 0.54(3) 1 d D . P B 1
F03F F 0.483(3) 0.552(3) 0.582(3) 0.22(2) Uani 0.46(3) 1 d D . P C 2
F03G F 0.6091(16) 0.6733(19) 0.5247(13) 0.150(10) Uani 0.54(3) 1 d D . P B 1
F03H F 0.560(3) 0.675(5) 0.568(4) 0.313(3) Uani 0.46(3) 1 d D U P C 2
F039 F 0.6416(18) 0.629(2) 0.6264(15) 0.147(10) Uani 0.54(3) 1 d D . P B 1
O16 O 0.4769(10) 0.6496(14) 0.6710(9) 0.143(6) Uani 1 1 d . . . B 1
O17 O 0.4400(11) 0.694(2) 0.5540(13) 0.197(9) Uani 1 1 d . . . B 1
O18 O 0.5427(12) 0.7774(15) 0.6114(15) 0.183(9) Uani 1 1 d . . . B 1
C95 C 0.5830(18) 0.6301(18) 0.5790(12) 0.123(8) Uani 0.54(3) 1 d D . P B 1
C95A C 0.531(2) 0.614(3) 0.613(3) 0.162(3) Uani 0.46(3) 1 d D . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 2.013(12) . ?
Cu1 O4 1.922(10) . ?
Cu1 N1 1.949(12) . ?
Cu1 N2 1.926(10) . ?
O1 C01V 1.351(19) . ?
O1 C37 1.48(2) . ?
O2 C01D 1.349(16) . ?
O2 C30 1.43(2) . ?
O3 H3A 0.9578 . ?
O3 H3B 0.9542 . ?
O4 H4A 0.8596 . ?
O4 H4B 0.8597 . ?
N1 C01V 1.237(17) . ?
N1 C38 1.51(2) . ?
N2 C01D 1.310(15) . ?
N2 C31 1.42(2) . ?
C1 C01J 1.38(2) . ?
C1 C2 1.53(3) . ?
C1 C10 1.35(3) . ?
C01D C15 1.46(2) . ?
C01J H01J 0.9500 . ?
C01J C13 1.38(3) . ?
C01V C15 1.526(19) . ?
C2 C3 1.36(3) . ?
C2 C7 1.41(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.31(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.46(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.49(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.21(4) . ?
C7 C8 1.50(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.41(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.45(3) . ?
C10 C11 1.41(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.43(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.39(2) . ?
C13 C14 1.50(2) . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C15 1.569(18) . ?
C15 C027 1.575(17) . ?
C16 C17 1.41(2) . ?
C16 C20 1.35(2) . ?
C16 C027 1.53(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.38(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.40(3) . ?
C19 C21 1.413(19) . ?
C19 C29 1.44(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.44(2) . ?
C21 C22 1.42(2) . ?
C22 C23 1.38(2) . ?
C22 C27 1.457(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.37(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.42(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.31(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.35(2) . ?
C27 C28 1.47(2) . ?
C027 H02A 0.9900 . ?
C027 H02B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C29 1.28(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.53(2) . ?
C31 H31 1.0000 . ?
C31 C32 1.51(2) . ?
C32 H32 1.0000 . ?
C32 C33 1.42(3) . ?
C32 C94 1.49(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.48(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.56(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.59(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C94 1.66(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.49(3) . ?
C38 H38 1.0000 . ?
C38 C39 1.61(3) . ?
C39 H39 1.0000 . ?
C39 C40 1.46(3) . ?
C39 C44 1.53(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.541(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.528(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.515(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.45(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
Cu2 O14 1.987(9) . ?
Cu2 H14A 1.6193 . ?
Cu2 H14B 1.6185 . ?
Cu2 O15 1.882(12) . ?
Cu2 N3 1.947(9) . ?
Cu2 N4 1.926(11) . ?
O00D C73 1.316(16) . ?
O00D C74 1.44(2) . ?
O007 C65 1.331(14) . ?
O007 C66 1.461(17) . ?
O14 H14A 0.8600 . ?
O14 H14B 0.8603 . ?
O15 H15A 1.0629 . ?
O15 H15B 1.0667 . ?
N3 C65 1.252(14) . ?
N3 C67 1.511(14) . ?
N4 C73 1.264(17) . ?
N4 C75 1.524(16) . ?
C00H C00O 1.403(18) . ?
C00H C82 1.379(18) . ?
C00H C90 1.456(16) . ?
C00O H00O 0.9500 . ?
C00O C93 1.396(19) . ?
C01K H01A 0.9900 . ?
C01K H01B 0.9900 . ?
C01K C64 1.584(16) . ?
C01K C93 1.479(19) . ?
C03R H03A 0.9900 . ?
C03R H03B 0.9900 . ?
C03R C47 1.559(10) . ?
C03R C72 1.536(12) . ?
C03S H03C 0.9900 . ?
C03S H03D 0.9900 . ?
C03S C68 1.520(13) . ?
C03S C72A 1.536(12) . ?
C47 H47 1.0000 . ?
C47 C67 1.48(3) . ?
C47 C69 1.547(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.36(3) . ?
C49 C62 1.46(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.39(3) . ?
C51 C52 1.46(3) . ?
C51 C60 1.40(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.28(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.39(3) . ?
C54 C55 1.34(3) . ?
C54 C59 1.43(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.44(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.34(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.36(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.41(2) . ?
C59 C60 1.42(2) . ?
C60 C61 1.43(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.33(2) . ?
C62 C63 1.52(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.568(18) . ?
C64 C65 1.511(16) . ?
C64 C73 1.479(18) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.508(17) . ?
C67 H67A 1.0000 . ?
C67 H67 1.0000 . ?
C67 C68 1.66(4) . ?
C68 H68 1.0000 . ?
C68 C69A 1.554(14) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.544(12) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C69A C70A 1.544(13) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C96 1.545(13) . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
C70A C71 1.545(14) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72A 1.546(14) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C96 1.543(13) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C74 H74 0.9500 . ?
C74 C75 1.51(3) . ?
C75 H75 1.0000 . ?
C75 C76 1.60(3) . ?
C76 H76 1.0000 . ?
C76 C77 1.50(2) . ?
C76 C81 1.39(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.41(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.44(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.52(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.51(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.459(16) . ?
C82 C87 1.436(18) . ?
C83 H83 0.9500 . ?
C83 C84 1.35(2) . ?
C84 H84 0.9500 . ?
C84 C85 1.38(2) . ?
C85 H85 0.9500 . ?
C85 C86 1.40(2) . ?
C86 H86 0.9500 . ?
C86 C87 1.41(2) . ?
C87 C88 1.35(2) . ?
C88 H88 0.9500 . ?
C88 C89 1.38(3) . ?
C89 H89 0.9500 . ?
C89 C90 1.38(2) . ?
C90 C91 1.44(2) . ?
C91 H91 0.9500 . ?
C91 C92 1.31(2) . ?
C92 H92 0.9500 . ?
C92 C93 1.442(18) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
S1 O5 1.415(12) . ?
S1 O6 1.258(15) . ?
S1 O7 1.433(14) . ?
S1 C45 1.80(2) . ?
F1 C45 1.30(2) . ?
F2 C45 1.32(2) . ?
F3 C45 1.380(19) . ?
S2 O8 1.363(19) . ?
S2 O9 1.441(16) . ?
S2 O10 1.466(12) . ?
S2 C48 1.85(3) . ?
F4 C48 1.43(3) . ?
F5 C48 1.15(3) . ?
F6 C48 1.41(2) . ?
S3 O11 1.44(3) . ?
S3 O12 1.458(13) . ?
S3 O13 1.51(3) . ?
S3 C46 1.60(5) . ?
F9 C46 1.329(13) . ?
F15 C46 1.24(4) . ?
F78 C46 1.366(14) . ?
S4 O16 1.463(18) . ?
S4 O17 1.52(2) . ?
S4 O18 1.46(2) . ?
S4 C95 1.84(3) . ?
F0 C95A 1.40(3) . ?
F03E C95 1.373(13) . ?
F03F C95A 1.39(3) . ?
F03G C95 1.382(13) . ?
F03H C95A 1.42(3) . ?
F039 C95 1.371(13) . ?

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
O4 Cu1 O3 95.9(6) . . ?
O4 Cu1 N1 99.1(6) . . ?
O4 Cu1 N2 144.5(5) . . ?
N1 Cu1 O3 149.7(6) . . ?
N2 Cu1 O3 91.3(5) . . ?
N2 Cu1 N1 91.6(5) . . ?
C01V O1 C37 103.4(13) . . ?
C01D O2 C30 108.1(10) . . ?
Cu1 O3 H3A 114.6 . . ?
Cu1 O3 H3B 114.3 . . ?
H3A O3 H3B 98.7 . . ?
Cu1 O4 H4A 114.5 . . ?
Cu1 O4 H4B 114.7 . . ?
H4A O4 H4B 104.5 . . ?
C01V N1 Cu1 127.3(11) . . ?
C01V N1 C38 110.7(14) . . ?
C38 N1 Cu1 121.9(10) . . ?
C01D N2 Cu1 125.5(10) . . ?
C01D N2 C31 110.1(11) . . ?
C31 N2 Cu1 124.4(8) . . ?
C01J C1 C2 121.4(17) . . ?
C10 C1 C01J 121(2) . . ?
C10 C1 C2 117.5(16) . . ?
O2 C01D C15 114.7(10) . . ?
N2 C01D O2 113.1(13) . . ?
N2 C01D C15 132.2(11) . . ?
C1 C01J H01J 120.0 . . ?
C13 C01J C1 120.1(16) . . ?
C13 C01J H01J 120.0 . . ?
O1 C01V C15 112.4(11) . . ?
N1 C01V O1 116.2(13) . . ?
N1 C01V C15 131.2(14) . . ?
C3 C2 C1 124.8(16) . . ?
C3 C2 C7 113(2) . . ?
C7 C2 C1 122(2) . . ?
C2 C3 H3 117.9 . . ?
C4 C3 C2 124(2) . . ?
C4 C3 H3 118.0 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 121(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 122.9 . . ?
C4 C5 C6 114(3) . . ?
C6 C5 H5 122.9 . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117(3) . . ?
C7 C6 H6 121.3 . . ?
C2 C7 C8 113(3) . . ?
C6 C7 C2 130(3) . . ?
C6 C7 C8 116(2) . . ?
C7 C8 H8 116.7 . . ?
C9 C8 C7 127(2) . . ?
C9 C8 H8 116.7 . . ?
C8 C9 H9 122.7 . . ?
C8 C9 C10 115(3) . . ?
C10 C9 H9 122.6 . . ?
C1 C10 C9 125(3) . . ?
C1 C10 C11 119.8(17) . . ?
C11 C10 C9 115(2) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.8(17) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 122.0 . . ?
C13 C12 C11 116(2) . . ?
C13 C12 H12 122.0 . . ?
C01J C13 C12 122.3(15) . . ?
C01J C13 C14 120.2(13) . . ?
C12 C13 C14 117.5(18) . . ?
C13 C14 H14C 108.5 . . ?
C13 C14 H14D 108.5 . . ?
C13 C14 C15 115.0(10) . . ?
H14C C14 H14D 107.5 . . ?
C15 C14 H14C 108.6 . . ?
C15 C14 H14D 108.5 . . ?
C01D C15 C01V 110.6(10) . . ?
C01D C15 C14 108.6(13) . . ?
C01D C15 C027 108.7(11) . . ?
C01V C15 C14 112.3(11) . . ?
C01V C15 C027 108.4(12) . . ?
C14 C15 C027 108.1(9) . . ?
C17 C16 C027 119.5(16) . . ?
C20 C16 C17 117.9(14) . . ?
C20 C16 C027 122.5(14) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(18) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(16) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C21 120.1(14) . . ?
C18 C19 C29 122.4(14) . . ?
C21 C19 C29 117.5(16) . . ?
C16 C20 H20 118.3 . . ?
C16 C20 C21 123.4(13) . . ?
C21 C20 H20 118.3 . . ?
C19 C21 C20 116.5(14) . . ?
C19 C21 C22 121.5(13) . . ?
C22 C21 C20 121.9(12) . . ?
C21 C22 C27 118.6(12) . . ?
C23 C22 C21 125.3(12) . . ?
C23 C22 C27 116.0(14) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.7(14) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.3(15) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(18) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.6(16) . . ?
C27 C26 H26 119.2 . . ?
C22 C27 C28 116.9(15) . . ?
C26 C27 C22 120.9(14) . . ?
C26 C27 C28 122.2(15) . . ?
C15 C027 H02A 108.6 . . ?
C15 C027 H02B 108.6 . . ?
C16 C027 C15 114.8(9) . . ?
C16 C027 H02A 108.6 . . ?
C16 C027 H02B 108.5 . . ?
H02A C027 H02B 107.5 . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 122.0(15) . . ?
C29 C28 H28 119.0 . . ?
C19 C29 H29 118.4 . . ?
C28 C29 C19 123.2(15) . . ?
C28 C29 H29 118.4 . . ?
O2 C30 H30 127.9 . . ?
O2 C30 C31 104.0(13) . . ?
C31 C30 H30 128.0 . . ?
N2 C31 C30 103.1(13) . . ?
N2 C31 H31 112.1 . . ?
N2 C31 C32 112.4(12) . . ?
C30 C31 H31 112.1 . . ?
C32 C31 C30 104.5(15) . . ?
C32 C31 H31 112.1 . . ?
C31 C32 H32 108.3 . . ?
C33 C32 C31 114.8(18) . . ?
C33 C32 H32 108.4 . . ?
C33 C32 C94 108(2) . . ?
C94 C32 C31 108.9(15) . . ?
C94 C32 H32 108.2 . . ?
C32 C33 H33A 107.9 . . ?
C32 C33 H33B 107.9 . . ?
C32 C33 C34 118(2) . . ?
H33A C33 H33B 107.2 . . ?
C34 C33 H33A 107.8 . . ?
C34 C33 H33B 107.9 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.7 . . ?
C33 C34 C35 113.7(16) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.9 . . ?
C34 C35 H35A 110.4 . . ?
C34 C35 H35B 110.4 . . ?
C34 C35 C36 106.6(19) . . ?
H35A C35 H35B 108.6 . . ?
C36 C35 H35A 110.4 . . ?
C36 C35 H35B 110.4 . . ?
C35 C36 H36A 111.6 . . ?
C35 C36 H36B 111.6 . . ?
C35 C36 C94 101(2) . . ?
H36A C36 H36B 109.4 . . ?
C94 C36 H36A 111.5 . . ?
C94 C36 H36B 111.7 . . ?
O1 C37 H37A 110.5 . . ?
O1 C37 H37B 110.4 . . ?
O1 C37 C38 106.2(15) . . ?
H37A C37 H37B 108.7 . . ?
C38 C37 H37A 110.5 . . ?
C38 C37 H37B 110.5 . . ?
N1 C38 H38 109.0 . . ?
N1 C38 C39 112.4(13) . . ?
C37 C38 N1 99.0(14) . . ?
C37 C38 H38 108.9 . . ?
C37 C38 C39 118.0(18) . . ?
C39 C38 H38 109.0 . . ?
C38 C39 H39 107.5 . . ?
C40 C39 C38 107.8(15) . . ?
C40 C39 H39 107.5 . . ?
C40 C39 C44 111.4(16) . . ?
C44 C39 C38 114.8(16) . . ?
C44 C39 H39 107.5 . . ?
C39 C40 H40A 108.6 . . ?
C39 C40 H40B 108.6 . . ?
C39 C40 C41 114.8(18) . . ?
H40A C40 H40B 107.6 . . ?
C41 C40 H40A 108.5 . . ?
C41 C40 H40B 108.6 . . ?
C40 C41 H41A 109.2 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 C40 111.9(19) . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.3 . . ?
C41 C42 H42A 110.3 . . ?
C41 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
C43 C42 C41 107.3(18) . . ?
C43 C42 H42A 110.3 . . ?
C43 C42 H42B 110.2 . . ?
C42 C43 H43A 108.0 . . ?
C42 C43 H43B 108.2 . . ?
H43A C43 H43B 107.3 . . ?
C44 C43 C42 117(2) . . ?
C44 C43 H43A 108.1 . . ?
C44 C43 H43B 108.0 . . ?
C39 C44 H44A 110.2 . . ?
C39 C44 H44B 110.2 . . ?
C43 C44 C39 108(2) . . ?
C43 C44 H44A 110.2 . . ?
C43 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
C32 C94 C36 106(2) . . ?
C32 C94 H94A 110.5 . . ?
C32 C94 H94B 110.7 . . ?
C36 C94 H94A 110.6 . . ?
C36 C94 H94B 110.6 . . ?
H94A C94 H94B 108.8 . . ?
O14 Cu2 H14A 25.0 . . ?
O14 Cu2 H14B 25.0 . . ?
H14A Cu2 H14B 49.7 . . ?
O15 Cu2 O14 91.8(6) . . ?
O15 Cu2 H14A 67.7 . . ?
O15 Cu2 H14B 113.5 . . ?
O15 Cu2 N3 96.9(4) . . ?
O15 Cu2 N4 151.1(7) . . ?
N3 Cu2 O14 145.1(4) . . ?
N3 Cu2 H14A 137.9 . . ?
N3 Cu2 H14B 143.4 . . ?
N4 Cu2 O14 96.5(5) . . ?
N4 Cu2 H14A 120.8 . . ?
N4 Cu2 H14B 71.5 . . ?
N4 Cu2 N3 91.9(4) . . ?
C73 O00D C74 108.2(13) . . ?
C65 O007 C66 106.4(9) . . ?
Cu2 O14 H14A 52.8 . . ?
Cu2 O14 H14B 52.8 . . ?
H14A O14 H14B 104.5 . . ?
Cu2 O15 H15A 120.1 . . ?
Cu2 O15 H15B 120.9 . . ?
H15A O15 H15B 91.8 . . ?
C65 N3 Cu2 127.8(8) . . ?
C65 N3 C67 108.1(9) . . ?
C67 N3 Cu2 124.1(7) . . ?
C73 N4 Cu2 126.7(8) . . ?
C73 N4 C75 107.9(11) . . ?
C75 N4 Cu2 125.4(9) . . ?
C00O C00H C90 117.0(12) . . ?
C82 C00H C00O 124.7(10) . . ?
C82 C00H C90 118.3(11) . . ?
C00H C00O H00O 117.9 . . ?
C93 C00O C00H 124.2(11) . . ?
C93 C00O H00O 117.9 . . ?
H01A C01K H01B 107.5 . . ?
C64 C01K H01A 108.4 . . ?
C64 C01K H01B 108.4 . . ?
C93 C01K H01A 108.4 . . ?
C93 C01K H01B 108.5 . . ?
C93 C01K C64 115.4(9) . . ?
H03A C03R H03B 108.2 . . ?
C47 C03R H03A 110.1 . . ?
C47 C03R H03B 109.2 . . ?
C72 C03R H03A 109.7 . . ?
C72 C03R H03B 110.0 . . ?
C72 C03R C47 109.7(19) . . ?
H03C C03S H03D 109.3 . . ?
C68 C03S H03C 111.7 . . ?
C68 C03S H03D 110.5 . . ?
C68 C03S C72A 103(3) . . ?
C72A C03S H03C 111.5 . . ?
C72A C03S H03D 111.2 . . ?
C03R C47 H47 97.9 . . ?
C67 C47 C03R 123(2) . . ?
C67 C47 H47 97.6 . . ?
C67 C47 C69 112.7(18) . . ?
C69 C47 C03R 118(3) . . ?
C69 C47 H47 98.1 . . ?
C50 C49 H49 121.4 . . ?
C50 C49 C62 117.2(19) . . ?
C62 C49 H49 121.4 . . ?
C49 C50 H50 118.6 . . ?
C49 C50 C51 122.8(15) . . ?
C51 C50 H50 118.7 . . ?
C50 C51 C52 122.6(15) . . ?
C50 C51 C60 120.3(15) . . ?
C60 C51 C52 117.1(18) . . ?
C51 C52 H52 118.5 . . ?
C53 C52 C51 122.9(17) . . ?
C53 C52 H52 118.6 . . ?
C52 C53 H53 119.0 . . ?
C52 C53 C54 121.9(17) . . ?
C54 C53 H53 119.0 . . ?
C53 C54 C59 119.0(18) . . ?
C55 C54 C53 121.6(16) . . ?
C55 C54 C59 119.0(16) . . ?
C54 C55 H55 118.3 . . ?
C54 C55 C56 123.4(17) . . ?
C56 C55 H55 118.3 . . ?
C55 C56 H56 121.3 . . ?
C57 C56 C55 117(2) . . ?
C57 C56 H56 121.3 . . ?
C56 C57 H57 120.1 . . ?
C56 C57 C58 119.8(18) . . ?
C58 C57 H57 120.1 . . ?
C57 C58 H58 117.6 . . ?
C57 C58 C59 124.9(15) . . ?
C59 C58 H58 117.5 . . ?
C58 C59 C54 115.3(17) . . ?
C58 C59 C60 125.6(13) . . ?
C60 C59 C54 119.1(14) . . ?
C51 C60 C59 119.7(13) . . ?
C51 C60 C61 116.3(16) . . ?
C59 C60 C61 124.0(12) . . ?
C60 C61 H61 118.1 . . ?
C62 C61 C60 123.8(13) . . ?
C62 C61 H61 118.1 . . ?
C49 C62 C63 119.4(15) . . ?
C61 C62 C49 119.3(14) . . ?
C61 C62 C63 121.2(12) . . ?
C62 C63 H63A 108.9 . . ?
C62 C63 H63B 108.9 . . ?
C62 C63 C64 113.3(9) . . ?
H63A C63 H63B 107.7 . . ?
C64 C63 H63A 108.9 . . ?
C64 C63 H63B 108.9 . . ?
C63 C64 C01K 108.2(9) . . ?
C65 C64 C01K 108.4(9) . . ?
C65 C64 C63 107.8(11) . . ?
C73 C64 C01K 107.2(11) . . ?
C73 C64 C63 111.8(10) . . ?
C73 C64 C65 113.3(9) . . ?
O007 C65 C64 113.7(9) . . ?
N3 C65 O007 117.7(10) . . ?
N3 C65 C64 128.5(10) . . ?
O007 C66 H66A 110.8 . . ?
O007 C66 H66B 110.7 . . ?
O007 C66 C67 105.0(9) . . ?
H66A C66 H66B 108.8 . . ?
C67 C66 H66A 110.8 . . ?
C67 C66 H66B 110.7 . . ?
N3 C67 H67A 103.6 . . ?
N3 C67 H67 109.3 . . ?
N3 C67 C68 112.5(12) . . ?
C47 C67 N3 110.8(12) . . ?
C47 C67 C66 115(2) . . ?
C47 C67 H67 109.8 . . ?
C66 C67 N3 102.0(9) . . ?
C66 C67 H67A 103.5 . . ?
C66 C67 H67 109.2 . . ?
C66 C67 C68 129.1(14) . . ?
C68 C67 H67A 103.3 . . ?
C03S C68 C67 113(2) . . ?
C03S C68 H68 107.7 . . ?
C03S C68 C69A 120(3) . . ?
C67 C68 H68 107.5 . . ?
C69A C68 C67 103(2) . . ?
C69A C68 H68 105.8 . . ?
C47 C69 H69A 108.0 . . ?
C47 C69 H69B 108.5 . . ?
H69A C69 H69B 107.5 . . ?
C70 C69 C47 116(2) . . ?
C70 C69 H69A 109.0 . . ?
C70 C69 H69B 107.9 . . ?
C68 C69A H69C 106.6 . . ?
C68 C69A H69D 108.9 . . ?
H69C C69A H69D 107.2 . . ?
C70A C69A C68 118(3) . . ?
C70A C69A H69C 106.6 . . ?
C70A C69A H69D 108.5 . . ?
C69 C70 H70A 110.0 . . ?
C69 C70 H70B 109.1 . . ?
C69 C70 C96 111(2) . . ?
H70A C70 H70B 108.0 . . ?
C96 C70 H70A 109.5 . . ?
C96 C70 H70B 109.3 . . ?
C69A C70A H70C 111.6 . . ?
C69A C70A H70D 112.5 . . ?
C69A C70A C71 101(3) . . ?
H70C C70A H70D 109.4 . . ?
C71 C70A H70C 111.6 . . ?
C71 C70A H70D 110.7 . . ?
C70A C71 H71A 109.3 . . ?
C70A C71 H71B 111.0 . . ?
C70A C71 C72A 108(3) . . ?
H71A C71 H71B 108.5 . . ?
C72A C71 H71A 110.1 . . ?
C72A C71 H71B 110.4 . . ?
C03R C72 H72A 108.4 . . ?
C03R C72 H72B 108.8 . . ?
C03R C72 C96 114.8(18) . . ?
H72A C72 H72B 107.5 . . ?
C96 C72 H72A 108.6 . . ?
C96 C72 H72B 108.5 . . ?
C03S C72A C71 125(3) . . ?
C03S C72A H72C 106.1 . . ?
C03S C72A H72D 106.3 . . ?
C71 C72A H72C 105.9 . . ?
C71 C72A H72D 106.1 . . ?
H72C C72A H72D 106.3 . . ?
O00D C73 C64 112.7(11) . . ?
N4 C73 O00D 116.6(12) . . ?
N4 C73 C64 130.7(11) . . ?
O00D C74 H74 127.5 . . ?
O00D C74 C75 105.0(13) . . ?
C75 C74 H74 127.5 . . ?
N4 C75 H75 110.9 . . ?
N4 C75 C76 112.0(12) . . ?
C74 C75 N4 101.1(13) . . ?
C74 C75 H75 110.9 . . ?
C74 C75 C76 110.7(14) . . ?
C76 C75 H75 110.9 . . ?
C75 C76 H76 109.0 . . ?
C77 C76 C75 104.0(17) . . ?
C77 C76 H76 109.1 . . ?
C81 C76 C75 113.0(14) . . ?
C81 C76 H76 109.1 . . ?
C81 C76 C77 112.5(19) . . ?
C76 C77 H77A 109.4 . . ?
C76 C77 H77B 109.4 . . ?
H77A C77 H77B 108.0 . . ?
C78 C77 C76 111(2) . . ?
C78 C77 H77A 109.0 . . ?
C78 C77 H77B 109.6 . . ?
C77 C78 H78A 108.5 . . ?
C77 C78 H78B 108.7 . . ?
C77 C78 C79 115(3) . . ?
H78A C78 H78B 107.5 . . ?
C79 C78 H78A 108.5 . . ?
C79 C78 H78B 108.4 . . ?
C78 C79 H79A 109.3 . . ?
C78 C79 H79B 109.3 . . ?
C78 C79 C80 111(3) . . ?
H79A C79 H79B 108.0 . . ?
C80 C79 H79A 109.2 . . ?
C80 C79 H79B 109.5 . . ?
C79 C80 H80A 108.9 . . ?
C79 C80 H80B 109.1 . . ?
H80A C80 H80B 107.8 . . ?
C81 C80 C79 113(3) . . ?
C81 C80 H80A 109.1 . . ?
C81 C80 H80B 109.0 . . ?
C76 C81 C80 111(2) . . ?
C76 C81 H81A 109.3 . . ?
C76 C81 H81B 109.4 . . ?
C80 C81 H81A 109.4 . . ?
C80 C81 H81B 109.4 . . ?
H81A C81 H81B 108.0 . . ?
C00H C82 C83 123.2(11) . . ?
C00H C82 C87 120.0(10) . . ?
C87 C82 C83 116.7(12) . . ?
C82 C83 H83 119.5 . . ?
C84 C83 C82 121.0(13) . . ?
C84 C83 H83 119.5 . . ?
C83 C84 H84 118.8 . . ?
C83 C84 C85 122.5(14) . . ?
C85 C84 H84 118.7 . . ?
C84 C85 H85 120.4 . . ?
C84 C85 C86 119.1(16) . . ?
C86 C85 H85 120.5 . . ?
C85 C86 H86 119.4 . . ?
C85 C86 C87 121.0(14) . . ?
C87 C86 H86 119.6 . . ?
C86 C87 C82 119.6(12) . . ?
C88 C87 C82 119.6(14) . . ?
C88 C87 C86 120.8(14) . . ?
C87 C88 H88 119.0 . . ?
C87 C88 C89 122.1(15) . . ?
C89 C88 H88 119.0 . . ?
C88 C89 H89 119.9 . . ?
C88 C89 C90 120.1(13) . . ?
C90 C89 H89 120.0 . . ?
C89 C90 C00H 119.7(13) . . ?
C89 C90 C91 122.8(12) . . ?
C91 C90 C00H 117.5(12) . . ?
C90 C91 H91 118.4 . . ?
C92 C91 C90 123.1(12) . . ?
C92 C91 H91 118.4 . . ?
C91 C92 H92 119.4 . . ?
C91 C92 C93 121.3(14) . . ?
C93 C92 H92 119.3 . . ?
C00O C93 C01K 121.1(11) . . ?
C00O C93 C92 116.8(12) . . ?
C92 C93 C01K 122.1(12) . . ?
C70 C96 H96A 108.7 . . ?
C70 C96 H96B 108.5 . . ?
C72 C96 C70 114.7(15) . . ?
C72 C96 H96A 108.6 . . ?
C72 C96 H96B 108.6 . . ?
H96A C96 H96B 107.6 . . ?
O5 S1 O7 113.8(9) . . ?
O5 S1 C45 104.4(9) . . ?
O6 S1 O5 105.4(10) . . ?
O6 S1 O7 124.1(13) . . ?
O6 S1 C45 99.4(10) . . ?
O7 S1 C45 107.2(8) . . ?
F1 C45 S1 112.4(14) . . ?
F1 C45 F2 109.0(16) . . ?
F1 C45 F3 112.3(16) . . ?
F2 C45 S1 110.4(12) . . ?
F2 C45 F3 105.9(14) . . ?
F3 C45 S1 106.6(12) . . ?
O8 S2 O9 119.3(14) . . ?
O8 S2 O10 110.4(13) . . ?
O8 S2 C48 103.1(17) . . ?
O9 S2 O10 113.4(11) . . ?
O9 S2 C48 109.7(12) . . ?
O10 S2 C48 98.3(10) . . ?
F4 C48 S2 97.5(18) . . ?
F5 C48 S2 124(2) . . ?
F5 C48 F4 111(2) . . ?
F5 C48 F6 108(3) . . ?
F6 C48 S2 104.3(15) . . ?
F6 C48 F4 111(3) . . ?
O11 S3 O12 91.7(19) . . ?
O11 S3 O13 143.2(17) . . ?
O11 S3 C46 102.7(19) . . ?
O12 S3 O13 78(2) . . ?
O12 S3 C46 91(2) . . ?
O13 S3 C46 112.5(18) . . ?
F9 C46 S3 112(3) . . ?
F9 C46 F78 117(4) . . ?
F15 C46 S3 85(3) . . ?
F15 C46 F9 148(4) . . ?
F15 C46 F78 93(3) . . ?
F78 C46 S3 75(3) . . ?
O16 S4 O17 120.9(14) . . ?
O16 S4 O18 122.3(17) . . ?
O16 S4 C95 103.7(12) . . ?
O17 S4 C95 99.4(13) . . ?
O18 S4 O17 108.5(17) . . ?
O18 S4 C95 95.1(13) . . ?
F03E C95 S4 107(2) . . ?
F03E C95 F03G 108(2) . . ?
F03G C95 S4 106(2) . . ?
F039 C95 S4 105.1(19) . . ?
F039 C95 F03E 117(3) . . ?
F039 C95 F03G 112(3) . . ?
F0 C95A F03H 101(4) . . ?
F03F C95A F0 113(4) . . ?
F03F C95A F03H 109(4) . . ?

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
Cu1 N1 C01V O1 179.2(10) . . . . ?
Cu1 N1 C01V C15 -4(2) . . . . ?
Cu1 N1 C38 C37 -167.3(11) . . . . ?
Cu1 N1 C38 C39 67.3(15) . . . . ?
Cu1 N2 C01D O2 173.0(8) . . . . ?
Cu1 N2 C01D C15 -9.5(19) . . . . ?
Cu1 N2 C31 C30 -168.7(9) . . . . ?
Cu1 N2 C31 C32 79.4(15) . . . . ?
O1 C01V C15 C01D -173.1(12) . . . . ?
O1 C01V C15 C14 -51.6(16) . . . . ?
O1 C01V C15 C027 67.8(15) . . . . ?
O1 C37 C38 N1 -20.0(18) . . . . ?
O1 C37 C38 C39 101.4(19) . . . . ?
O2 C01D C15 C01V 174.8(10) . . . . ?
O2 C01D C15 C14 51.1(13) . . . . ?
O2 C01D C15 C027 -66.3(14) . . . . ?
O2 C30 C31 N2 -12.0(15) . . . . ?
O2 C30 C31 C32 105.7(15) . . . . ?
N1 C01V C15 C01D 10(2) . . . . ?
N1 C01V C15 C14 131.7(16) . . . . ?
N1 C01V C15 C027 -108.9(17) . . . . ?
N1 C38 C39 C40 -171.7(15) . . . . ?
N1 C38 C39 C44 -46.9(18) . . . . ?
N2 C01D C15 C01V -2.7(18) . . . . ?
N2 C01D C15 C14 -126.3(14) . . . . ?
N2 C01D C15 C027 116.2(14) . . . . ?
N2 C31 C32 C33 -44(2) . . . . ?
N2 C31 C32 C94 -165.4(19) . . . . ?
C1 C01J C13 C12 -2(2) . . . . ?
C1 C01J C13 C14 -178.9(12) . . . . ?
C1 C2 C3 C4 -179.5(19) . . . . ?
C1 C2 C7 C6 179(3) . . . . ?
C1 C2 C7 C8 -4(3) . . . . ?
C1 C10 C11 C12 1(3) . . . . ?
C01D O2 C30 C31 8.1(15) . . . . ?
C01D N2 C31 C30 12.2(14) . . . . ?
C01D N2 C31 C32 -99.7(15) . . . . ?
C01D C15 C027 C16 -70.0(16) . . . . ?
C01J C1 C2 C3 -1(2) . . . . ?
C01J C1 C2 C7 -176.9(16) . . . . ?
C01J C1 C10 C9 177(2) . . . . ?
C01J C1 C10 C11 -1(3) . . . . ?
C01J C13 C14 C15 -100.2(16) . . . . ?
C01V O1 C37 C38 19(2) . . . . ?
C01V N1 C38 C37 14.9(16) . . . . ?
C01V N1 C38 C39 -110.5(16) . . . . ?
C01V C15 C027 C16 50.3(17) . . . . ?
C2 C1 C01J C13 -173.6(13) . . . . ?
C2 C1 C10 C9 -7(3) . . . . ?
C2 C1 C10 C11 174.1(17) . . . . ?
C2 C3 C4 C5 0(3) . . . . ?
C2 C7 C8 C9 -1(4) . . . . ?
C3 C2 C7 C6 2(4) . . . . ?
C3 C2 C7 C8 179.9(17) . . . . ?
C3 C4 C5 C6 3(4) . . . . ?
C4 C5 C6 C7 -4(4) . . . . ?
C5 C6 C7 C2 1(4) . . . . ?
C5 C6 C7 C8 -176(2) . . . . ?
C6 C7 C8 C9 177(3) . . . . ?
C7 C2 C3 C4 -3(3) . . . . ?
C7 C8 C9 C10 1(4) . . . . ?
C8 C9 C10 C1 3(4) . . . . ?
C8 C9 C10 C11 -178(2) . . . . ?
C9 C10 C11 C12 -178(2) . . . . ?
C10 C1 C01J C13 2(2) . . . . ?
C10 C1 C2 C3 -176.4(15) . . . . ?
C10 C1 C2 C7 8(2) . . . . ?
C10 C11 C12 C13 -1(3) . . . . ?
C11 C12 C13 C01J 1(2) . . . . ?
C11 C12 C13 C14 178.7(15) . . . . ?
C12 C13 C14 C15 82.5(18) . . . . ?
C13 C14 C15 C01D 50.1(17) . . . . ?
C13 C14 C15 C01V -72.5(19) . . . . ?
C13 C14 C15 C027 168.0(14) . . . . ?
C14 C15 C027 C16 172.2(14) . . . . ?
C16 C17 C18 C19 -2(2) . . . . ?
C16 C20 C21 C19 0.4(16) . . . . ?
C16 C20 C21 C22 178.7(10) . . . . ?
C17 C16 C20 C21 1.7(17) . . . . ?
C17 C16 C027 C15 81.1(16) . . . . ?
C17 C18 C19 C21 4(2) . . . . ?
C17 C18 C19 C29 -175.8(13) . . . . ?
C18 C19 C21 C20 -3.4(18) . . . . ?
C18 C19 C21 C22 178.2(12) . . . . ?
C18 C19 C29 C28 -176.8(15) . . . . ?
C19 C21 C22 C23 -178.6(11) . . . . ?
C19 C21 C22 C27 -2.3(16) . . . . ?
C20 C16 C17 C18 -1(2) . . . . ?
C20 C16 C027 C15 -97.2(16) . . . . ?
C20 C21 C22 C23 3.2(17) . . . . ?
C20 C21 C22 C27 179.5(10) . . . . ?
C21 C19 C29 C28 3(2) . . . . ?
C21 C22 C23 C24 173.5(12) . . . . ?
C21 C22 C27 C26 -175.0(11) . . . . ?
C21 C22 C27 C28 4.8(16) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
C22 C27 C28 C29 -4(2) . . . . ?
C23 C22 C27 C26 1.7(17) . . . . ?
C23 C22 C27 C28 -178.5(11) . . . . ?
C23 C24 C25 C26 3(2) . . . . ?
C24 C25 C26 C27 -4(2) . . . . ?
C25 C26 C27 C22 2(2) . . . . ?
C25 C26 C27 C28 -177.8(14) . . . . ?
C26 C27 C28 C29 176.1(15) . . . . ?
C27 C22 C23 C24 -2.9(17) . . . . ?
C27 C28 C29 C19 0(2) . . . . ?
C027 C16 C17 C18 -179.2(12) . . . . ?
C027 C16 C20 C21 180.0(10) . . . . ?
C29 C19 C21 C20 176.7(11) . . . . ?
C29 C19 C21 C22 -1.6(18) . . . . ?
C30 O2 C01D N2 -0.7(15) . . . . ?
C30 O2 C01D C15 -178.6(11) . . . . ?
C30 C31 C32 C33 -155.3(19) . . . . ?
C30 C31 C32 C94 83(2) . . . . ?
C31 N2 C01D O2 -7.9(14) . . . . ?
C31 N2 C01D C15 169.6(13) . . . . ?
C31 C32 C33 C34 -177(2) . . . . ?
C31 C32 C94 C36 -166(2) . . . . ?
C32 C33 C34 C35 47(3) . . . . ?
C33 C32 C94 C36 69(3) . . . . ?
C33 C34 C35 C36 -51(3) . . . . ?
C34 C35 C36 C94 63(3) . . . . ?
C35 C36 C94 C32 -74(3) . . . . ?
C37 O1 C01V N1 -10.4(19) . . . . ?
C37 O1 C01V C15 172.4(13) . . . . ?
C37 C38 C39 C40 74.1(19) . . . . ?
C37 C38 C39 C44 -161.0(14) . . . . ?
C38 N1 C01V O1 -3.1(18) . . . . ?
C38 N1 C01V C15 173.5(14) . . . . ?
C38 C39 C40 C41 179.3(16) . . . . ?
C38 C39 C44 C43 -178.2(13) . . . . ?
C39 C40 C41 C42 -50(2) . . . . ?
C40 C39 C44 C43 -55.3(18) . . . . ?
C40 C41 C42 C43 48(2) . . . . ?
C41 C42 C43 C44 -58(2) . . . . ?
C42 C43 C44 C39 61(2) . . . . ?
C44 C39 C40 C41 52(2) . . . . ?
C94 C32 C33 C34 -55(3) . . . . ?
Cu2 N3 C65 O007 178.9(7) . . . . ?
Cu2 N3 C65 C64 -5.0(16) . . . . ?
Cu2 N3 C67 C47 62(2) . . . . ?
Cu2 N3 C67 C66 -174.1(8) . . . . ?
Cu2 N3 C67 C68 44.1(15) . . . . ?
Cu2 N4 C73 O00D 177.2(9) . . . . ?
Cu2 N4 C73 C64 -4(2) . . . . ?
Cu2 N4 C75 C74 -171.6(11) . . . . ?
Cu2 N4 C75 C76 70.5(14) . . . . ?
O00D C74 C75 N4 -11.1(17) . . . . ?
O00D C74 C75 C76 107.7(16) . . . . ?
O007 C66 C67 N3 -8.8(12) . . . . ?
O007 C66 C67 C47 111.4(16) . . . . ?
O007 C66 C67 C68 123.8(16) . . . . ?
N3 C67 C68 C03S 25(3) . . . . ?
N3 C67 C68 C69A 155(3) . . . . ?
N4 C75 C76 C77 -172.0(15) . . . . ?
N4 C75 C76 C81 -49.7(17) . . . . ?
C00H C00O C93 C01K 179.5(10) . . . . ?
C00H C00O C93 C92 -0.8(16) . . . . ?
C00H C82 C83 C84 175.7(11) . . . . ?
C00H C82 C87 C86 -174.7(11) . . . . ?
C00H C82 C87 C88 3.2(17) . . . . ?
C00H C90 C91 C92 3.1(18) . . . . ?
C00O C00H C82 C83 1.7(15) . . . . ?
C00O C00H C82 C87 178.0(10) . . . . ?
C00O C00H C90 C89 178.5(12) . . . . ?
C00O C00H C90 C91 -2.4(15) . . . . ?
C01K C64 C65 O007 -70.1(12) . . . . ?
C01K C64 C65 N3 113.7(12) . . . . ?
C01K C64 C73 O00D 69.3(13) . . . . ?
C01K C64 C73 N4 -109.3(14) . . . . ?
C03R C47 C67 N3 39(4) . . . . ?
C03R C47 C67 C66 -76(4) . . . . ?
C03R C47 C69 C70 -41(6) . . . . ?
C03R C72 C96 C70 55(3) . . . . ?
C03S C68 C69A C70A -15(7) . . . . ?
C47 C03R C72 C96 -48(3) . . . . ?
C47 C69 C70 C96 42(5) . . . . ?
C49 C50 C51 C52 176.3(17) . . . . ?
C49 C50 C51 C60 -5(3) . . . . ?
C49 C62 C63 C64 75.7(15) . . . . ?
C50 C49 C62 C61 -4(2) . . . . ?
C50 C49 C62 C63 176.0(14) . . . . ?
C50 C51 C52 C53 -178(2) . . . . ?
C50 C51 C60 C59 177.7(15) . . . . ?
C50 C51 C60 C61 0(2) . . . . ?
C51 C52 C53 C54 -4(3) . . . . ?
C51 C60 C61 C62 3.2(16) . . . . ?
C52 C51 C60 C59 -3.1(18) . . . . ?
C52 C51 C60 C61 178.7(12) . . . . ?
C52 C53 C54 C55 177.8(19) . . . . ?
C52 C53 C54 C59 5(2) . . . . ?
C53 C54 C55 C56 -175.9(16) . . . . ?
C53 C54 C59 C58 175.3(12) . . . . ?
C53 C54 C59 C60 -4.7(18) . . . . ?
C54 C55 C56 C57 0(3) . . . . ?
C54 C59 C60 C51 4.1(16) . . . . ?
C54 C59 C60 C61 -177.8(10) . . . . ?
C55 C54 C59 C58 1.8(19) . . . . ?
C55 C54 C59 C60 -178.2(13) . . . . ?
C55 C56 C57 C58 4(2) . . . . ?
C56 C57 C58 C59 -5(2) . . . . ?
C57 C58 C59 C54 1.7(19) . . . . ?
C57 C58 C59 C60 -178.3(12) . . . . ?
C58 C59 C60 C51 -175.8(12) . . . . ?
C58 C59 C60 C61 2.2(18) . . . . ?
C59 C54 C55 C56 -3(3) . . . . ?
C59 C60 C61 C62 -174.9(11) . . . . ?
C60 C51 C52 C53 3(3) . . . . ?
C60 C61 C62 C49 -1.1(17) . . . . ?
C60 C61 C62 C63 179.2(10) . . . . ?
C61 C62 C63 C64 -104.6(14) . . . . ?
C62 C49 C50 C51 7(3) . . . . ?
C62 C63 C64 C01K 171.1(12) . . . . ?
C62 C63 C64 C65 54.2(14) . . . . ?
C62 C63 C64 C73 -71.0(15) . . . . ?
C63 C64 C65 O007 46.7(11) . . . . ?
C63 C64 C65 N3 -129.5(12) . . . . ?
C63 C64 C73 O00D -49.0(14) . . . . ?
C63 C64 C73 N4 132.4(14) . . . . ?
C64 C01K C93 C00O -102.1(13) . . . . ?
C64 C01K C93 C92 78.3(15) . . . . ?
C65 O007 C66 C67 7.9(13) . . . . ?
C65 N3 C67 C47 -116(2) . . . . ?
C65 N3 C67 C66 7.0(12) . . . . ?
C65 N3 C67 C68 -134.7(14) . . . . ?
C65 C64 C73 O00D -171.1(11) . . . . ?
C65 C64 C73 N4 10.3(18) . . . . ?
C66 O007 C65 N3 -3.7(13) . . . . ?
C66 O007 C65 C64 179.7(10) . . . . ?
C66 C67 C68 C03S -104(3) . . . . ?
C66 C67 C68 C69A 26(3) . . . . ?
C67 N3 C65 O007 -2.4(13) . . . . ?
C67 N3 C65 C64 173.7(10) . . . . ?
C67 C47 C69 C70 164(4) . . . . ?
C67 C68 C69A C70A -141(5) . . . . ?
C68 C03S C72A C71 -14(7) . . . . ?
C68 C69A C70A C71 -43(6) . . . . ?
C69 C47 C67 N3 -168(3) . . . . ?
C69 C47 C67 C66 77(4) . . . . ?
C69 C70 C96 C72 -49(4) . . . . ?
C69A C70A C71 C72A 67(5) . . . . ?
C70A C71 C72A C03S -42(7) . . . . ?
C72 C03R C47 C67 -166(3) . . . . ?
C72 C03R C47 C69 42(5) . . . . ?
C72A C03S C68 C67 163(3) . . . . ?
C72A C03S C68 C69A 42(6) . . . . ?
C73 O00D C74 C75 10.0(19) . . . . ?
C73 N4 C75 C74 9.2(15) . . . . ?
C73 N4 C75 C76 -108.7(14) . . . . ?
C73 C64 C65 O007 171.0(10) . . . . ?
C73 C64 C65 N3 -5.2(16) . . . . ?
C74 O00D C73 N4 -4.2(19) . . . . ?
C74 O00D C73 C64 177.0(14) . . . . ?
C74 C75 C76 C77 76.0(18) . . . . ?
C74 C75 C76 C81 -161.7(14) . . . . ?
C75 N4 C73 O00D -3.6(16) . . . . ?
C75 N4 C73 C64 175.0(12) . . . . ?
C75 C76 C77 C78 180(2) . . . . ?
C75 C76 C81 C80 -171.8(13) . . . . ?
C76 C77 C78 C79 -54(3) . . . . ?
C77 C76 C81 C80 -54(2) . . . . ?
C77 C78 C79 C80 49(3) . . . . ?
C78 C79 C80 C81 -46(3) . . . . ?
C79 C80 C81 C76 50(3) . . . . ?
C81 C76 C77 C78 57(3) . . . . ?
C82 C00H C00O C93 -178.8(10) . . . . ?
C82 C00H C90 C89 -1.3(16) . . . . ?
C82 C00H C90 C91 177.9(10) . . . . ?
C82 C83 C84 C85 -1(2) . . . . ?
C82 C87 C88 C89 0(2) . . . . ?
C83 C82 C87 C86 1.9(16) . . . . ?
C83 C82 C87 C88 179.7(12) . . . . ?
C83 C84 C85 C86 2(2) . . . . ?
C84 C85 C86 C87 -1(2) . . . . ?
C85 C86 C87 C82 -1(2) . . . . ?
C85 C86 C87 C88 -178.9(14) . . . . ?
C86 C87 C88 C89 177.4(15) . . . . ?
C87 C82 C83 C84 -0.8(16) . . . . ?
C87 C88 C89 C90 -3(3) . . . . ?
C88 C89 C90 C00H 4(2) . . . . ?
C88 C89 C90 C91 -175.0(15) . . . . ?
C89 C90 C91 C92 -177.8(14) . . . . ?
C90 C00H C00O C93 1.4(15) . . . . ?
C90 C00H C82 C83 -178.6(10) . . . . ?
C90 C00H C82 C87 -2.3(14) . . . . ?
C90 C91 C92 C93 -3(2) . . . . ?
C91 C92 C93 C00O 1.3(17) . . . . ?
C91 C92 C93 C01K -179.0(11) . . . . ?
C93 C01K C64 C63 -176.4(11) . . . . ?
C93 C01K C64 C65 -59.8(14) . . . . ?
C93 C01K C64 C73 62.9(13) . . . . ?
O5 S1 C45 F1 51.7(17) . . . . ?
O5 S1 C45 F2 -70.2(13) . . . . ?
O5 S1 C45 F3 175.2(12) . . . . ?
O6 S1 C45 F1 -57.0(18) . . . . ?
O6 S1 C45 F2 -178.9(14) . . . . ?
O6 S1 C45 F3 66.5(15) . . . . ?
O7 S1 C45 F1 172.7(15) . . . . ?
O7 S1 C45 F2 50.8(14) . . . . ?
O7 S1 C45 F3 -63.8(14) . . . . ?
O8 S2 C48 F4 -178.8(17) . . . . ?
O8 S2 C48 F5 59(3) . . . . ?
O8 S2 C48 F6 -65(3) . . . . ?
O9 S2 C48 F4 -50.7(16) . . . . ?
O9 S2 C48 F5 -173(2) . . . . ?
O9 S2 C48 F6 64(3) . . . . ?
O10 S2 C48 F4 67.9(16) . . . . ?
O10 S2 C48 F5 -54(3) . . . . ?
O10 S2 C48 F6 -178(2) . . . . ?
O11 S3 C46 F9 155(3) . . . . ?
O11 S3 C46 F15 3(2) . . . . ?
O11 S3 C46 F78 -91(3) . . . . ?
O12 S3 C46 F9 63(3) . . . . ?
O12 S3 C46 F15 -89(3) . . . . ?
O12 S3 C46 F78 177(3) . . . . ?
O13 S3 C46 F9 -14(4) . . . . ?
O13 S3 C46 F15 -166(3) . . . . ?
O13 S3 C46 F78 100(4) . . . . ?
O16 S4 C95 F03E 68(2) . . . . ?
O16 S4 C95 F03G -176.2(19) . . . . ?
O16 S4 C95 F039 -57(2) . . . . ?
O17 S4 C95 F03E -57(2) . . . . ?
O17 S4 C95 F03G 59(2) . . . . ?
O17 S4 C95 F039 178(2) . . . . ?
O18 S4 C95 F03E -166(2) . . . . ?
O18 S4 C95 F03G -51(2) . . . . ?
O18 S4 C95 F039 68(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.075 0.128 -0.023 60.0 6.9 ?
2 0.075 0.628 0.023 60.0 6.8 ?
3 0.250 -0.014 0.282 26.4 0.0 ?
4 0.465 0.417 0.491 67.2 11.7 ?
5 0.535 0.917 0.509 67.2 11.8 ?
6 0.750 0.486 0.718 26.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.147
_oxdiff_exptl_absorpt_empirical_full_min 0.358
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.84(6)
2 0.16(6)

