# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_fxm-zxy-spiro-1
_database_code_depnum_ccdc_archive 'CCDC 1508734'
_audit_update_record             
;
2016-10-07 deposited with the CCDC.
2018-05-28 downloaded from the CCDC.
;
_audit_creation_date             2016-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
((1R,2R,3R,3aS)-1'-benzyl-2'-oxo-1,2-dihydro-3aH-spiro[benzo[d]pyrrolo[2,1-b]thiazole-3,3'-indoline]-1,2-diyl)bis(phenylmethanone)
_chemical_formula_moiety         'C38 H28 N2 O3 S'
_chemical_formula_sum            'C38 H28 N2 O3 S'
_chemical_formula_weight         592.68
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.00774(12)
_cell_length_b                   11.44511(14)
_cell_length_c                   29.0288(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2992.71(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7029
_cell_measurement_temperature    293.8(5)
_cell_measurement_theta_max      72.4890
_cell_measurement_theta_min      4.9240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            16569
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.684
_diffrn_reflns_theta_min         4.921
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.8(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   20.00  104.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega   23.00   90.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421 -125.0000   30.0000 67

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   53.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -57.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega   10.00  104.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega    7.00  108.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421   19.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
  6 omega    1.00   75.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   20.00  104.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   91.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega   39.00  109.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 70

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   98.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   91.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   98.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   91.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00  109.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 70

#__ type_ start__ end____ width___ exp.time_
 15 omega   39.00  177.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000   90.0000 138

#__ type_ start__ end____ width___ exp.time_
 16 omega   20.00  104.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000  150.0000 84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1710428000
_diffrn_orient_matrix_UB_12      0.0025185000
_diffrn_orient_matrix_UB_13      0.0002224000
_diffrn_orient_matrix_UB_21      0.0015428000
_diffrn_orient_matrix_UB_22      0.0333831000
_diffrn_orient_matrix_UB_23      0.0514198000
_diffrn_orient_matrix_UB_31      0.0029756000
_diffrn_orient_matrix_UB_32      0.1303248000
_diffrn_orient_matrix_UB_33      -0.0131458000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                5410
_reflns_number_total             5811
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 2166 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.037
_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)+(0.0900P)²+0.3160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1365
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00C(H00C), C00F(H00F), C00Q(H00Q)
2.b Secondary CH2 refined with riding coordinates:
 C00M(H00a,H00b)
2.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00J(H00J), C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 1.09706(10) 0.37119(10) 0.40481(3) 0.0669(3) Uani 1 1 d . . . . .
O002 O 0.9340(3) 0.5202(2) 0.27865(8) 0.0656(7) Uani 1 1 d . . . . .
O003 O 0.5038(3) 0.4411(2) 0.40020(8) 0.0599(6) Uani 1 1 d . . . . .
N004 N 0.8933(3) 0.3231(2) 0.28032(8) 0.0450(5) Uani 1 1 d . . . . .
N005 N 0.8920(3) 0.5300(2) 0.41952(8) 0.0433(5) Uani 1 1 d . . . . .
O006 O 0.8145(4) 0.7467(2) 0.35620(8) 0.0751(9) Uani 1 1 d . . . . .
C007 C 0.8048(3) 0.2982(2) 0.35366(9) 0.0393(6) Uani 1 1 d . . . . .
C008 C 0.8388(4) 0.2412(3) 0.31257(10) 0.0428(6) Uani 1 1 d . . . . .
C009 C 0.5627(3) 0.4515(3) 0.36280(10) 0.0427(6) Uani 1 1 d . . . . .
C00A C 0.8945(4) 0.4322(3) 0.29807(10) 0.0449(6) Uani 1 1 d . . . . .
C00B C 0.8950(4) 0.4589(2) 0.45879(9) 0.0437(6) Uani 1 1 d . . . . .
C00C C 0.7111(3) 0.5142(2) 0.35821(9) 0.0398(6) Uani 1 1 d . . . . .
H00C H 0.7050 0.5700 0.3327 0.048 Uiso 1 1 calc R . . . .
C00D C 0.7486(4) 0.2340(3) 0.39004(10) 0.0462(6) Uani 1 1 d . . . . .
H00D H 0.7249 0.2705 0.4177 0.055 Uiso 1 1 calc R . . . .
C00E C 0.8395(3) 0.4260(2) 0.34839(9) 0.0405(6) Uani 1 1 d . . . . .
C00F C 0.7531(3) 0.5809(2) 0.40266(9) 0.0419(6) Uani 1 1 d . . . . .
H00F H 0.6746 0.5725 0.4258 0.050 Uiso 1 1 calc R . . . .
C00G C 0.4946(3) 0.3988(3) 0.32099(10) 0.0460(6) Uani 1 1 d . . . . .
C00H C 0.7975(4) 0.7880(3) 0.43550(11) 0.0496(7) Uani 1 1 d . . . . .
C00I C 0.8371(4) 0.3098(3) 0.19607(10) 0.0537(8) Uani 1 1 d . . . . .
C00J C 0.8108(4) 0.4731(3) 0.49812(10) 0.0539(8) Uani 1 1 d . . . . .
H00J H 0.7432 0.5342 0.5004 0.065 Uiso 1 1 calc R . . . .
C00K C 0.7869(4) 0.7103(3) 0.39419(10) 0.0491(7) Uani 1 1 d . . . . .
C00L C 0.9981(4) 0.3691(3) 0.45695(11) 0.0539(7) Uani 1 1 d . . . . .
C00M C 0.9507(4) 0.2974(3) 0.23402(10) 0.0513(7) Uani 1 1 d . . . . .
H00A H 0.9888 0.2181 0.2337 0.062 Uiso 1 1 calc R . . . .
H00B H 1.0331 0.3495 0.2276 0.062 Uiso 1 1 calc R . . . .
C00N C 0.8208(5) 0.1233(3) 0.30700(12) 0.0599(8) Uani 1 1 d . . . . .
H00N H 0.8449 0.0865 0.2794 0.072 Uiso 1 1 calc R . . . .
C00O C 0.8286(5) 0.3944(4) 0.53446(11) 0.0664(10) Uani 1 1 d . . . . .
H00O H 0.7713 0.4033 0.5609 0.080 Uiso 1 1 calc R . . . .
C00P C 0.3955(5) 0.3073(4) 0.32682(14) 0.0660(9) Uani 1 1 d . . . . .
H00P H 0.3745 0.2798 0.3563 0.079 Uiso 1 1 calc R . . . .
C00Q C 0.9659(4) 0.4753(3) 0.38033(10) 0.0476(7) Uani 1 1 d . . . . .
H00Q H 1.0213 0.5352 0.3634 0.057 Uiso 1 1 calc R . . . .
C00R C 0.7278(4) 0.1151(3) 0.38483(12) 0.0584(8) Uani 1 1 d . . . . .
H00R H 0.6884 0.0716 0.4090 0.070 Uiso 1 1 calc R . . . .
C00S C 0.7650(6) 0.0605(3) 0.34420(14) 0.0689(10) Uani 1 1 d . . . . .
H00S H 0.7527 -0.0199 0.3416 0.083 Uiso 1 1 calc R . . . .
C00T C 1.0148(5) 0.2917(4) 0.49333(15) 0.0707(11) Uani 1 1 d . . . . .
H00T H 1.0837 0.2314 0.4917 0.085 Uiso 1 1 calc R . . . .
C00U C 0.5246(5) 0.4379(4) 0.27672(12) 0.0657(9) Uani 1 1 d . . . . .
H00U H 0.5908 0.4991 0.2721 0.079 Uiso 1 1 calc R . . . .
C00V C 0.9033(5) 0.8746(3) 0.43574(15) 0.0643(9) Uani 1 1 d . . . . .
H00V H 0.9681 0.8826 0.4110 0.077 Uiso 1 1 calc R . . . .
C00W C 0.6992(5) 0.7790(3) 0.47206(13) 0.0642(9) Uani 1 1 d . . . . .
H00W H 0.6273 0.7207 0.4721 0.077 Uiso 1 1 calc R . . . .
C00X C 0.3573(5) 0.2948(5) 0.24619(17) 0.0879(16) Uani 1 1 d . . . . .
H00X H 0.3112 0.2596 0.2211 0.105 Uiso 1 1 calc R . . . .
C00Y C 0.7696(6) 0.2139(4) 0.17685(15) 0.0762(11) Uani 1 1 d . . . . .
H00Y H 0.7893 0.1395 0.1882 0.091 Uiso 1 1 calc R . . . .
C00Z C 0.9269(5) 0.3057(4) 0.53207(13) 0.0721(11) Uani 1 1 d . . . . .
H00Z H 0.9358 0.2538 0.5566 0.087 Uiso 1 1 calc R . . . .
C010 C 0.8062(6) 0.4193(4) 0.17856(13) 0.0760(12) Uani 1 1 d . . . . .
H010 H 0.8530 0.4847 0.1908 0.091 Uiso 1 1 calc R . . . .
C011 C 0.3284(6) 0.2572(5) 0.28929(19) 0.0873(14) Uani 1 1 d . . . . .
H011 H 0.2616 0.1962 0.2936 0.105 Uiso 1 1 calc R . . . .
C012 C 0.7078(7) 0.8565(4) 0.50860(16) 0.0830(14) Uani 1 1 d . . . . .
H012 H 0.6410 0.8509 0.5329 0.100 Uiso 1 1 calc R . . . .
C013 C 0.9130(6) 0.9500(4) 0.47300(19) 0.0829(14) Uani 1 1 d . . . . .
H013 H 0.9867 1.0069 0.4737 0.099 Uiso 1 1 calc R . . . .
C014 C 0.8144(7) 0.9410(4) 0.50880(17) 0.0891(16) Uani 1 1 d . . . . .
H014 H 0.8203 0.9929 0.5334 0.107 Uiso 1 1 calc R . . . .
C015 C 0.4553(5) 0.3854(6) 0.23950(13) 0.0862(15) Uani 1 1 d . . . . .
H015 H 0.4752 0.4116 0.2098 0.103 Uiso 1 1 calc R . . . .
C016 C 0.6712(8) 0.2290(6) 0.1402(2) 0.107(2) Uani 1 1 d . . . . .
H016 H 0.6255 0.1643 0.1270 0.129 Uiso 1 1 calc R . . . .
C017 C 0.6414(8) 0.3383(8) 0.12347(17) 0.111(2) Uani 1 1 d . . . . .
H017 H 0.5768 0.3476 0.0988 0.133 Uiso 1 1 calc R . . . .
C018 C 0.7055(8) 0.4318(6) 0.14276(17) 0.1028(18) Uani 1 1 d . . . . .
H018 H 0.6822 0.5061 0.1320 0.123 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00L 1.757(4) . ?
S001 C00Q 1.822(4) . ?
O002 C00A 1.209(4) . ?
O003 C009 1.215(4) . ?
N004 C008 1.412(4) . ?
N004 C00A 1.351(4) . ?
N004 C00M 1.470(4) . ?
N005 C00B 1.401(4) . ?
N005 C00F 1.465(4) . ?
N005 C00Q 1.459(4) . ?
O006 C00K 1.205(4) . ?
C007 C008 1.393(4) . ?
C007 C00D 1.383(4) . ?
C007 C00E 1.504(4) . ?
C008 C00N 1.369(5) . ?
C009 C00C 1.523(4) . ?
C009 C00G 1.488(4) . ?
C00A C00E 1.544(4) . ?
C00B C00J 1.380(5) . ?
C00B C00L 1.386(5) . ?
C00C H00C 0.9800 . ?
C00C C00E 1.561(4) . ?
C00C C00F 1.546(4) . ?
C00D H00D 0.9300 . ?
C00D C00R 1.382(5) . ?
C00E C00Q 1.573(4) . ?
C00F H00F 0.9800 . ?
C00F C00K 1.532(4) . ?
C00G C00P 1.386(5) . ?
C00G C00U 1.387(5) . ?
C00H C00K 1.496(4) . ?
C00H C00V 1.375(5) . ?
C00H C00W 1.386(5) . ?
C00I C00M 1.511(5) . ?
C00I C00Y 1.373(6) . ?
C00I C010 1.381(6) . ?
C00J H00J 0.9300 . ?
C00J C00O 1.396(5) . ?
C00L C00T 1.387(6) . ?
C00M H00A 0.9700 . ?
C00M H00B 0.9700 . ?
C00N H00N 0.9300 . ?
C00N C00S 1.391(5) . ?
C00O H00O 0.9300 . ?
C00O C00Z 1.349(6) . ?
C00P H00P 0.9300 . ?
C00P C011 1.372(6) . ?
C00Q H00Q 0.9800 . ?
C00R H00R 0.9300 . ?
C00R C00S 1.376(5) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00Z 1.384(6) . ?
C00U H00U 0.9300 . ?
C00U C015 1.385(6) . ?
C00V H00V 0.9300 . ?
C00V C013 1.386(6) . ?
C00W H00W 0.9300 . ?
C00W C012 1.385(5) . ?
C00X H00X 0.9300 . ?
C00X C011 1.348(8) . ?
C00X C015 1.376(8) . ?
C00Y H00Y 0.9300 . ?
C00Y C016 1.397(8) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C018 1.387(7) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C014 1.363(8) . ?
C013 H013 0.9300 . ?
C013 C014 1.371(8) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C017 1.367(10) . ?
C017 H017 0.9300 . ?
C017 C018 1.339(9) . ?
C018 H018 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
C00L S001 C00Q 90.91(15) . . ?
C008 N004 C00M 126.5(3) . . ?
C00A N004 C008 111.3(2) . . ?
C00A N004 C00M 122.1(3) . . ?
C00B N005 C00F 121.3(3) . . ?
C00B N005 C00Q 112.1(2) . . ?
C00Q N005 C00F 107.4(2) . . ?
C008 C007 C00E 108.8(2) . . ?
C00D C007 C008 119.1(3) . . ?
C00D C007 C00E 132.1(3) . . ?
C007 C008 N004 109.5(2) . . ?
C00N C008 N004 128.1(3) . . ?
C00N C008 C007 122.4(3) . . ?
O003 C009 C00C 120.5(3) . . ?
O003 C009 C00G 120.6(3) . . ?
C00G C009 C00C 118.8(2) . . ?
O002 C00A N004 126.5(3) . . ?
O002 C00A C00E 125.0(3) . . ?
N004 C00A C00E 108.4(2) . . ?
C00J C00B N005 126.5(3) . . ?
C00J C00B C00L 119.2(3) . . ?
C00L C00B N005 114.3(3) . . ?
C009 C00C H00C 108.9 . . ?
C009 C00C C00E 111.2(2) . . ?
C009 C00C C00F 112.0(2) . . ?
C00E C00C H00C 108.9 . . ?
C00F C00C H00C 108.9 . . ?
C00F C00C C00E 106.9(2) . . ?
C007 C00D H00D 120.4 . . ?
C00R C00D C007 119.3(3) . . ?
C00R C00D H00D 120.4 . . ?
C007 C00E C00A 102.0(2) . . ?
C007 C00E C00C 117.2(2) . . ?
C007 C00E C00Q 116.0(2) . . ?
C00A C00E C00C 112.4(2) . . ?
C00A C00E C00Q 108.0(2) . . ?
C00C C00E C00Q 101.4(2) . . ?
N005 C00F C00C 107.0(2) . . ?
N005 C00F H00F 110.4 . . ?
N005 C00F C00K 105.5(3) . . ?
C00C C00F H00F 110.4 . . ?
C00K C00F C00C 113.1(2) . . ?
C00K C00F H00F 110.4 . . ?
C00P C00G C009 118.2(3) . . ?
C00P C00G C00U 118.8(3) . . ?
C00U C00G C009 123.0(3) . . ?
C00V C00H C00K 118.5(3) . . ?
C00V C00H C00W 119.5(3) . . ?
C00W C00H C00K 122.0(3) . . ?
C00Y C00I C00M 121.4(4) . . ?
C00Y C00I C010 119.1(4) . . ?
C010 C00I C00M 119.4(3) . . ?
C00B C00J H00J 120.5 . . ?
C00B C00J C00O 119.1(3) . . ?
C00O C00J H00J 120.5 . . ?
O006 C00K C00F 121.5(3) . . ?
O006 C00K C00H 121.0(3) . . ?
C00H C00K C00F 117.3(2) . . ?
C00B C00L S001 111.3(3) . . ?
C00B C00L C00T 121.1(3) . . ?
C00T C00L S001 127.6(3) . . ?
N004 C00M C00I 114.2(3) . . ?
N004 C00M H00A 108.7 . . ?
N004 C00M H00B 108.7 . . ?
C00I C00M H00A 108.7 . . ?
C00I C00M H00B 108.7 . . ?
H00A C00M H00B 107.6 . . ?
C008 C00N H00N 121.3 . . ?
C008 C00N C00S 117.4(3) . . ?
C00S C00N H00N 121.3 . . ?
C00J C00O H00O 119.3 . . ?
C00Z C00O C00J 121.4(4) . . ?
C00Z C00O H00O 119.3 . . ?
C00G C00P H00P 119.9 . . ?
C011 C00P C00G 120.2(4) . . ?
C011 C00P H00P 119.9 . . ?
S001 C00Q H00Q 108.9 . . ?
N005 C00Q S001 105.8(2) . . ?
N005 C00Q C00E 106.4(2) . . ?
N005 C00Q H00Q 108.9 . . ?
C00E C00Q S001 117.7(2) . . ?
C00E C00Q H00Q 108.9 . . ?
C00D C00R H00R 119.7 . . ?
C00S C00R C00D 120.5(3) . . ?
C00S C00R H00R 119.7 . . ?
C00N C00S H00S 119.4 . . ?
C00R C00S C00N 121.3(3) . . ?
C00R C00S H00S 119.4 . . ?
C00L C00T H00T 120.6 . . ?
C00Z C00T C00L 118.8(4) . . ?
C00Z C00T H00T 120.6 . . ?
C00G C00U H00U 120.2 . . ?
C015 C00U C00G 119.7(4) . . ?
C015 C00U H00U 120.2 . . ?
C00H C00V H00V 120.1 . . ?
C00H C00V C013 119.7(4) . . ?
C013 C00V H00V 120.1 . . ?
C00H C00W H00W 119.9 . . ?
C012 C00W C00H 120.3(4) . . ?
C012 C00W H00W 119.9 . . ?
C011 C00X H00X 120.2 . . ?
C011 C00X C015 119.7(4) . . ?
C015 C00X H00X 120.2 . . ?
C00I C00Y H00Y 120.3 . . ?
C00I C00Y C016 119.4(5) . . ?
C016 C00Y H00Y 120.3 . . ?
C00O C00Z C00T 120.3(3) . . ?
C00O C00Z H00Z 119.9 . . ?
C00T C00Z H00Z 119.9 . . ?
C00I C010 H010 119.9 . . ?
C00I C010 C018 120.1(5) . . ?
C018 C010 H010 119.9 . . ?
C00P C011 H011 119.4 . . ?
C00X C011 C00P 121.2(5) . . ?
C00X C011 H011 119.4 . . ?
C00W C012 H012 120.1 . . ?
C014 C012 C00W 119.8(5) . . ?
C014 C012 H012 120.1 . . ?
C00V C013 H013 119.9 . . ?
C014 C013 C00V 120.3(4) . . ?
C014 C013 H013 119.9 . . ?
C012 C014 C013 120.4(4) . . ?
C012 C014 H014 119.8 . . ?
C013 C014 H014 119.8 . . ?
C00U C015 H015 119.8 . . ?
C00X C015 C00U 120.4(4) . . ?
C00X C015 H015 119.8 . . ?
C00Y C016 H016 119.7 . . ?
C017 C016 C00Y 120.5(5) . . ?
C017 C016 H016 119.7 . . ?
C016 C017 H017 120.1 . . ?
C018 C017 C016 119.9(5) . . ?
C018 C017 H017 120.1 . . ?
C010 C018 H018 119.6 . . ?
C017 C018 C010 120.8(6) . . ?
C017 C018 H018 119.6 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-07-06
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_170223_s1_zxy
_database_code_depnum_ccdc_archive 'CCDC 1588143'
_audit_update_record             
;
2017-11-29 deposited with the CCDC.
2018-05-28 downloaded from the CCDC.
;
_audit_creation_date             2017-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C38 H28 N2 O4 S'
_chemical_formula_sum            'C38 H28 N2 O4 S'
_chemical_formula_weight         608.68
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3s1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   14.8962(11)
_cell_length_b                   11.3205(8)
_cell_length_c                   20.153(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.279(9)
_cell_angle_gamma                90
_cell_volume                     3320.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2450
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0690
_cell_measurement_theta_min      3.7130
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8439
_diffrn_reflns_point_group_measured_fraction_full 0.729
_diffrn_reflns_point_group_measured_fraction_max 0.707
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         3.107
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   32.00   57.60   0.8000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669 -178.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega   12.00   52.00   0.8000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   57.0000   60.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega  -78.00   10.00   0.8000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -19.0000  150.0000 110

#__ type_ start__ end____ width___ exp.time_
  4 omega  -80.00    0.00   0.8000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -57.0000  -90.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0319498000
_diffrn_orient_matrix_UB_12      0.0060922000
_diffrn_orient_matrix_UB_13      -0.0313602000
_diffrn_orient_matrix_UB_21      -0.0356431000
_diffrn_orient_matrix_UB_22      -0.0207765000
_diffrn_orient_matrix_UB_23      0.0154247000
_diffrn_orient_matrix_UB_31      -0.0092058000
_diffrn_orient_matrix_UB_32      0.0587686000
_diffrn_orient_matrix_UB_33      0.0087117000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.392
_reflns_Friedel_fraction_full    0.457
_reflns_Friedel_fraction_max     0.420
_reflns_number_gt                3997
_reflns_number_total             4866
_reflns_odcompleteness_completeness 96.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 1012 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4866
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.052
_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)+(0.0640P)²+0.0320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1153
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C009(H009), C00L(H00L), C00P(H00P)
2.b Secondary CH2 refined with riding coordinates:
 C012(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00I(H00I), C00M(H00M), C00N(H00N), C00O(H00O),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C013(H013),
 C015(H015), C1(H1), C2(H2), C3(H3), C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.49179(9) 0.76768(11) 0.32092(6) 0.0838(4) Uani 1 1 d . . . . .
O002 O 0.65769(16) 0.7596(2) 0.16137(13) 0.0584(6) Uani 1 1 d . . . . .
O003 O 0.50747(17) 0.3662(2) 0.09098(13) 0.0557(6) Uani 1 1 d . . . . .
O004 O 0.50757(19) 0.6269(3) 0.30650(13) 0.0657(7) Uani 1 1 d . . . . .
O005 O 0.74714(16) 0.4993(3) 0.31294(13) 0.0613(7) Uani 1 1 d . . . . .
N006 N 0.51183(17) 0.6422(2) 0.19082(14) 0.0416(6) Uani 1 1 d . . . . .
C007 C 0.61637(19) 0.2528(3) 0.16665(16) 0.0367(7) Uani 1 1 d . . . . .
C008 C 0.6324(2) 0.6753(3) 0.12437(17) 0.0392(7) Uani 1 1 d . . . . .
C009 C 0.5590(2) 0.5924(3) 0.14156(16) 0.0378(7) Uani 1 1 d . . . . .
H009 H 0.514575 0.570925 0.100087 0.045 Uiso 1 1 calc R . . . .
N00A N 0.6498(2) 0.3614(3) 0.34249(15) 0.0563(8) Uani 1 1 d . . . . .
C00B C 0.6749(2) 0.6487(3) 0.06608(17) 0.0420(7) Uani 1 1 d . . . . .
C00C C 0.5878(2) 0.4819(3) 0.25059(16) 0.0389(7) Uani 1 1 d . . . . .
C00D C 0.4665(2) 0.7514(3) 0.18152(19) 0.0461(8) Uani 1 1 d . . . . .
C00E C 0.5714(2) 0.3649(3) 0.13980(16) 0.0388(7) Uani 1 1 d . . . . .
C00F C 0.5660(2) 0.1485(3) 0.1533(2) 0.0502(9) Uani 1 1 d . . . . .
H00F H 0.506406 0.150324 0.127272 0.060 Uiso 1 1 calc R . . . .
C00G C 0.6441(2) 0.5573(3) 0.02021(17) 0.0451(8) Uani 1 1 d . . . . .
H00G H 0.594543 0.510940 0.025407 0.054 Uiso 1 1 calc R . . . .
C00H C 0.6731(2) 0.4513(3) 0.30442(17) 0.0468(8) Uani 1 1 d . . . . .
C00I C 0.6045(2) 0.0422(3) 0.1788(2) 0.0590(10) Uani 1 1 d . . . . .
H00I H 0.570349 -0.026976 0.170410 0.071 Uiso 1 1 calc R . . . .
C00J C 0.4519(2) 0.8150(3) 0.2380(2) 0.0585(10) Uani 1 1 d . . . . .
C00K C 0.5171(2) 0.3961(3) 0.26441(16) 0.0390(7) Uani 1 1 d . . . . .
C00L C 0.5630(2) 0.6126(3) 0.25746(16) 0.0434(8) Uani 1 1 d . . . . .
H00L H 0.618662 0.660944 0.269370 0.052 Uiso 1 1 calc R . . . .
C00M C 0.7427(3) 0.1411(3) 0.2289(2) 0.0583(10) Uani 1 1 d . . . . .
H00M H 0.802690 0.138487 0.254036 0.070 Uiso 1 1 calc R . . . .
C00N C 0.6870(3) 0.5361(3) -0.0324(2) 0.0569(10) Uani 1 1 d . . . . .
H00N H 0.665792 0.476070 -0.063289 0.068 Uiso 1 1 calc R . . . .
C00O C 0.4276(2) 0.3774(3) 0.23349(18) 0.0489(8) Uani 1 1 d . . . . .
H00O H 0.399188 0.424506 0.197285 0.059 Uiso 1 1 calc R . . . .
C00P C 0.6058(2) 0.4797(2) 0.17683(15) 0.0357(7) Uani 1 1 d . . . . .
H00P H 0.672172 0.485807 0.179682 0.043 Uiso 1 1 calc R . . . .
C00Q C 0.6923(3) 0.0384(3) 0.2163(2) 0.0585(10) Uani 1 1 d . . . . .
H00Q H 0.717943 -0.033245 0.233257 0.070 Uiso 1 1 calc R . . . .
C00R C 0.7494(3) 0.7153(4) 0.0570(2) 0.0623(11) Uani 1 1 d . . . . .
H00R H 0.770642 0.776097 0.087367 0.075 Uiso 1 1 calc R . . . .
C00S C 0.4055(3) 0.9224(3) 0.2285(3) 0.0743(14) Uani 1 1 d . . . . .
H00S H 0.395794 0.964436 0.265938 0.089 Uiso 1 1 calc R . . . .
C00T C 0.7048(2) 0.2473(3) 0.20447(19) 0.0497(8) Uani 1 1 d . . . . .
H00T H 0.739247 0.316163 0.213609 0.060 Uiso 1 1 calc R . . . .
C00U C 0.5579(2) 0.3259(3) 0.31890(19) 0.0507(9) Uani 1 1 d . . . . .
C00V C 0.4308(2) 0.7960(3) 0.1176(2) 0.0590(10) Uani 1 1 d . . . . .
H00V H 0.438000 0.753796 0.079454 0.071 Uiso 1 1 calc R . . . .
C00W C 0.3793(3) 0.2867(4) 0.2568(2) 0.0648(11) Uani 1 1 d . . . . .
H00W H 0.318505 0.272550 0.235620 0.078 Uiso 1 1 calc R . . . .
C00X C 0.3742(3) 0.9665(4) 0.1651(4) 0.0819(16) Uani 1 1 d . . . . .
H00X H 0.345864 1.040087 0.159562 0.098 Uiso 1 1 calc R . . . .
C00Y C 0.7619(3) 0.6036(4) -0.0400(2) 0.0698(12) Uani 1 1 d . . . . .
H00Y H 0.791729 0.587965 -0.075149 0.084 Uiso 1 1 calc R . . . .
C00Z C 0.7920(3) 0.6944(5) 0.0053(2) 0.0740(12) Uani 1 1 d . . . . .
H00Z H 0.841515 0.740912 0.000142 0.089 Uiso 1 1 calc R . . . .
C010 C 0.3842(3) 0.9033(4) 0.1095(3) 0.0784(15) Uani 1 1 d . . . . .
H010 H 0.359877 0.931957 0.066177 0.094 Uiso 1 1 calc R . . . .
C011 C 0.4204(3) 0.2183(4) 0.3106(3) 0.0730(12) Uani 1 1 d . . . . .
H011 H 0.387073 0.158278 0.325701 0.088 Uiso 1 1 calc R . . . .
C012 C 0.7134(3) 0.3098(5) 0.4003(3) 0.0963(17) Uani 1 1 d . . . . .
H01A H 0.775960 0.325975 0.396243 0.116 Uiso 1 1 calc R . . . .
H01B H 0.705131 0.224832 0.399815 0.116 Uiso 1 1 calc R . . . .
C013 C 0.5119(3) 0.2371(4) 0.3433(2) 0.0725(12) Uani 1 1 d . . . . .
H013 H 0.540181 0.191143 0.380052 0.087 Uiso 1 1 calc R . . . .
C014 C 0.6980(4) 0.3606(7) 0.4692(3) 0.104(2) Uani 1 1 d . . . . .
C015 C 0.7363(5) 0.3026(12) 0.5261(4) 0.208(6) Uani 1 1 d . . . . .
H015 H 0.768953 0.233498 0.523000 0.250 Uiso 1 1 calc R . . . .
C1 C 0.7286(9) 0.3425(18) 0.5890(6) 0.234(9) Uani 1 1 d . . . . .
H1 H 0.758787 0.303621 0.628038 0.280 Uiso 1 1 calc R . . . .
C2 C 0.6400(8) 0.4558(8) 0.4739(3) 0.153(3) Uani 1 1 d . . . . .
H2 H 0.607607 0.491561 0.434499 0.183 Uiso 1 1 calc R . . . .
C3 C 0.6300(9) 0.4979(10) 0.5368(4) 0.192(4) Uani 1 1 d . . . . .
H3 H 0.593412 0.563173 0.540281 0.231 Uiso 1 1 calc R . . . .
C0AA C 0.6766(10) 0.4392(19) 0.5937(5) 0.226(8) Uani 1 1 d . . . . .
H0AA H 0.672167 0.466534 0.636451 0.271 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O004 1.646(3) . ?
S001 C00J 1.735(5) . ?
O002 C008 1.220(4) . ?
O003 C00E 1.215(4) . ?
O004 C00L 1.425(4) . ?
O005 C00H 1.208(4) . ?
N006 C009 1.447(4) . ?
N006 C00D 1.402(4) . ?
N006 C00L 1.436(4) . ?
C007 C00E 1.483(4) . ?
C007 C00F 1.394(4) . ?
C007 C00T 1.376(4) . ?
C008 C009 1.535(4) . ?
C008 C00B 1.479(5) . ?
C009 H009 0.9800 . ?
C009 C00P 1.552(4) . ?
N00A C00H 1.363(5) . ?
N00A C00U 1.409(4) . ?
N00A C012 1.457(5) . ?
C00B C00G 1.398(5) . ?
C00B C00R 1.385(5) . ?
C00C C00H 1.525(5) . ?
C00C C00K 1.501(4) . ?
C00C C00L 1.538(4) . ?
C00C C00P 1.566(4) . ?
C00D C00J 1.402(5) . ?
C00D C00V 1.381(5) . ?
C00E C00P 1.531(4) . ?
C00F H00F 0.9300 . ?
C00F C00I 1.384(5) . ?
C00G H00G 0.9300 . ?
C00G C00N 1.372(5) . ?
C00I H00I 0.9300 . ?
C00I C00Q 1.364(5) . ?
C00J C00S 1.391(5) . ?
C00K C00O 1.363(4) . ?
C00K C00U 1.387(5) . ?
C00L H00L 0.9800 . ?
C00M H00M 0.9300 . ?
C00M C00Q 1.378(5) . ?
C00M C00T 1.374(5) . ?
C00N H00N 0.9300 . ?
C00N C00Y 1.387(6) . ?
C00O H00O 0.9300 . ?
C00O C00W 1.391(5) . ?
C00P H00P 0.9800 . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00Z 1.352(6) . ?
C00S H00S 0.9300 . ?
C00S C00X 1.358(7) . ?
C00T H00T 0.9300 . ?
C00U C013 1.366(5) . ?
C00V H00V 0.9300 . ?
C00V C010 1.391(5) . ?
C00W H00W 0.9300 . ?
C00W C011 1.367(6) . ?
C00X H00X 0.9300 . ?
C00X C010 1.363(7) . ?
C00Y H00Y 0.9300 . ?
C00Y C00Z 1.384(6) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C013 1.397(6) . ?
C012 H01A 0.9700 . ?
C012 H01B 0.9700 . ?
C012 C014 1.564(9) . ?
C013 H013 0.9300 . ?
C014 C015 1.340(8) . ?
C014 C2 1.397(10) . ?
C015 H015 0.9300 . ?
C015 C1 1.373(17) . ?
C1 H1 0.9300 . ?
C1 C0AA 1.36(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(11) . ?
C3 H3 0.9300 . ?
C3 C0AA 1.379(16) . ?
C0AA H0AA 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
O004 S001 C00J 99.29(16) . . ?
C00L O004 S001 111.0(2) . . ?
C00D N006 C009 122.9(3) . . ?
C00D N006 C00L 118.4(3) . . ?
C00L N006 C009 108.2(2) . . ?
C00F C007 C00E 118.1(3) . . ?
C00T C007 C00E 123.1(3) . . ?
C00T C007 C00F 118.8(3) . . ?
O002 C008 C009 118.9(3) . . ?
O002 C008 C00B 121.0(3) . . ?
C00B C008 C009 120.0(3) . . ?
N006 C009 C008 112.9(2) . . ?
N006 C009 H009 110.1 . . ?
N006 C009 C00P 104.1(2) . . ?
C008 C009 H009 110.1 . . ?
C008 C009 C00P 109.5(2) . . ?
C00P C009 H009 110.1 . . ?
C00H N00A C00U 111.6(3) . . ?
C00H N00A C012 123.3(3) . . ?
C00U N00A C012 125.1(4) . . ?
C00G C00B C008 122.7(3) . . ?
C00R C00B C008 118.9(3) . . ?
C00R C00B C00G 118.4(3) . . ?
C00H C00C C00L 109.5(3) . . ?
C00H C00C C00P 112.7(2) . . ?
C00K C00C C00H 103.4(3) . . ?
C00K C00C C00L 114.5(3) . . ?
C00K C00C C00P 115.7(2) . . ?
C00L C00C C00P 101.2(2) . . ?
N006 C00D C00J 119.8(3) . . ?
C00V C00D N006 121.7(3) . . ?
C00V C00D C00J 118.3(3) . . ?
O003 C00E C007 121.4(3) . . ?
O003 C00E C00P 120.6(3) . . ?
C007 C00E C00P 118.0(3) . . ?
C007 C00F H00F 120.0 . . ?
C00I C00F C007 120.0(3) . . ?
C00I C00F H00F 120.0 . . ?
C00B C00G H00G 120.0 . . ?
C00N C00G C00B 120.0(3) . . ?
C00N C00G H00G 120.0 . . ?
O005 C00H N00A 126.1(3) . . ?
O005 C00H C00C 126.6(3) . . ?
N00A C00H C00C 107.3(3) . . ?
C00F C00I H00I 119.8 . . ?
C00Q C00I C00F 120.4(3) . . ?
C00Q C00I H00I 119.8 . . ?
C00D C00J S001 122.9(3) . . ?
C00S C00J S001 117.5(4) . . ?
C00S C00J C00D 119.6(4) . . ?
C00O C00K C00C 132.3(3) . . ?
C00O C00K C00U 119.6(3) . . ?
C00U C00K C00C 108.1(3) . . ?
O004 C00L N006 110.6(3) . . ?
O004 C00L C00C 110.9(3) . . ?
O004 C00L H00L 110.6 . . ?
N006 C00L C00C 103.3(2) . . ?
N006 C00L H00L 110.6 . . ?
C00C C00L H00L 110.6 . . ?
C00Q C00M H00M 119.8 . . ?
C00T C00M H00M 119.8 . . ?
C00T C00M C00Q 120.4(3) . . ?
C00G C00N H00N 119.8 . . ?
C00G C00N C00Y 120.4(4) . . ?
C00Y C00N H00N 119.8 . . ?
C00K C00O H00O 120.5 . . ?
C00K C00O C00W 119.1(4) . . ?
C00W C00O H00O 120.5 . . ?
C009 C00P C00C 105.7(2) . . ?
C009 C00P H00P 108.5 . . ?
C00C C00P H00P 108.5 . . ?
C00E C00P C009 113.7(2) . . ?
C00E C00P C00C 111.7(2) . . ?
C00E C00P H00P 108.5 . . ?
C00I C00Q C00M 119.7(3) . . ?
C00I C00Q H00Q 120.2 . . ?
C00M C00Q H00Q 120.2 . . ?
C00B C00R H00R 119.1 . . ?
C00Z C00R C00B 121.8(4) . . ?
C00Z C00R H00R 119.1 . . ?
C00J C00S H00S 119.6 . . ?
C00X C00S C00J 120.8(4) . . ?
C00X C00S H00S 119.6 . . ?
C007 C00T H00T 119.7 . . ?
C00M C00T C007 120.6(3) . . ?
C00M C00T H00T 119.7 . . ?
C00K C00U N00A 109.6(3) . . ?
C013 C00U N00A 127.9(3) . . ?
C013 C00U C00K 122.5(3) . . ?
C00D C00V H00V 119.6 . . ?
C00D C00V C010 120.8(4) . . ?
C010 C00V H00V 119.6 . . ?
C00O C00W H00W 119.7 . . ?
C011 C00W C00O 120.7(4) . . ?
C011 C00W H00W 119.7 . . ?
C00S C00X H00X 119.9 . . ?
C00S C00X C010 120.2(4) . . ?
C010 C00X H00X 119.9 . . ?
C00N C00Y H00Y 120.3 . . ?
C00Z C00Y C00N 119.5(4) . . ?
C00Z C00Y H00Y 120.3 . . ?
C00R C00Z C00Y 120.0(4) . . ?
C00R C00Z H00Z 120.0 . . ?
C00Y C00Z H00Z 120.0 . . ?
C00V C010 H010 120.0 . . ?
C00X C010 C00V 120.1(5) . . ?
C00X C010 H010 120.0 . . ?
C00W C011 H011 119.5 . . ?
C00W C011 C013 121.0(4) . . ?
C013 C011 H011 119.5 . . ?
N00A C012 H01A 109.3 . . ?
N00A C012 H01B 109.3 . . ?
N00A C012 C014 111.7(5) . . ?
H01A C012 H01B 107.9 . . ?
C014 C012 H01A 109.3 . . ?
C014 C012 H01B 109.3 . . ?
C00U C013 C011 117.2(4) . . ?
C00U C013 H013 121.4 . . ?
C011 C013 H013 121.4 . . ?
C015 C014 C012 117.7(8) . . ?
C015 C014 C2 118.4(8) . . ?
C2 C014 C012 123.6(5) . . ?
C014 C015 H015 119.2 . . ?
C014 C015 C1 121.7(12) . . ?
C1 C015 H015 119.2 . . ?
C015 C1 H1 120.3 . . ?
C0AA C1 C015 119.5(11) . . ?
C0AA C1 H1 120.3 . . ?
C014 C2 H2 119.5 . . ?
C3 C2 C014 120.9(8) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 121.3 . . ?
C0AA C3 C2 117.5(12) . . ?
C0AA C3 H3 121.3 . . ?
C1 C0AA C3 121.6(13) . . ?
C1 C0AA H0AA 119.2 . . ?
C3 C0AA H0AA 119.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_fxm-6
_database_code_depnum_ccdc_archive 'CCDC 1561915'
_audit_update_record             
;
2017-07-13 deposited with the CCDC.
2018-05-28 downloaded from the CCDC.
;
_audit_creation_date             2017-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 N O4 S'
_chemical_formula_sum            'C26 H21 N O4 S'
_chemical_formula_weight         443.50
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   6.34670(18)
_cell_length_b                   16.1435(4)
_cell_length_c                   10.7987(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.301(3)
_cell_angle_gamma                90
_cell_volume                     1099.73(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3151
_cell_measurement_temperature    295.97(11)
_cell_measurement_theta_max      72.5350
_cell_measurement_theta_min      4.9450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6601
_diffrn_reflns_point_group_measured_fraction_full 0.840
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.559
_diffrn_reflns_theta_min         4.948
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.97(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   23.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000 -180.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -99.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -99.0000  -60.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega  -35.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -19.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
  6 omega   70.00  178.00   1.0000    1.9500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -60.0000 108

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00   91.00   1.0000    1.9500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00  109.00   1.0000    1.9500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
  9 omega  100.00  178.00   1.0000    1.9500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   98.00   1.0000    1.9500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   91.00   1.0000    1.9500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   98.00   1.0000    1.9500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00  109.00   1.0000    1.9500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  120.0000 70

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   91.00   1.0000    1.9500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
 15 omega   87.00  178.00   1.0000    1.9500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
 16 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
 17 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000  -90.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1682003000
_diffrn_orient_matrix_UB_12      -0.0072282000
_diffrn_orient_matrix_UB_13      0.1136866000
_diffrn_orient_matrix_UB_21      -0.1485104000
_diffrn_orient_matrix_UB_22      -0.0574270000
_diffrn_orient_matrix_UB_23      0.0642754000
_diffrn_orient_matrix_UB_31      0.0963091000
_diffrn_orient_matrix_UB_32      -0.0758853000
_diffrn_orient_matrix_UB_33      -0.0595423000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.594
_reflns_Friedel_fraction_full    0.669
_reflns_Friedel_fraction_max     0.628
_reflns_number_gt                3371
_reflns_number_total             3544
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Flack x determined using 1154 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3544
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.077
_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)+(0.1130P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1572
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C007(H007), C00H(H00H)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00E(H00E), C00G(H00G), C00J(H00J), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00W(H00W)
2.c Idealised Me refined as rotating group:
 C00V(H00B,H00C,H00D)
2.d Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 1.03794(15) 0.61525(6) 0.10072(9) 0.0424(3) Uani 1 1 d . . . . .
O002 O 0.6165(4) 0.6148(2) 0.0450(2) 0.0430(6) Uani 1 1 d . . . . .
H002 H 0.6425 0.6544 0.0016 0.064 Uiso 1 1 calc GR . . . .
O003 O 0.1696(5) 0.4220(2) 0.3225(3) 0.0508(8) Uani 1 1 d . . . . .
N004 N 0.7540(6) 0.4585(2) 0.1188(3) 0.0379(7) Uani 1 1 d . . . . .
O005 O 0.0478(6) 0.2781(3) 0.2493(4) 0.0628(10) Uani 1 1 d . . . . .
O006 O 0.3324(7) 0.2561(2) 0.1492(4) 0.0649(10) Uani 1 1 d . . . . .
C007 C 0.5462(6) 0.5102(3) 0.2733(4) 0.0363(8) Uani 1 1 d . . . . .
H007 H 0.4397 0.5519 0.2443 0.044 Uiso 1 1 calc R . . . .
C008 C 0.4757(6) 0.4257(3) 0.2219(4) 0.0377(8) Uani 1 1 d . . . . .
C009 C 0.2865(6) 0.3875(3) 0.2557(4) 0.0390(8) Uani 1 1 d . . . . .
C00A C 0.5995(7) 0.4031(3) 0.1342(4) 0.0397(8) Uani 1 1 d . . . . .
H00A H 0.5806 0.3542 0.0888 0.048 Uiso 1 1 calc R . . . .
C00B C 0.5865(7) 0.5132(3) 0.4148(4) 0.0426(9) Uani 1 1 d . . . . .
C00C C 0.9064(6) 0.4531(3) 0.0348(3) 0.0367(8) Uani 1 1 d . . . . .
C00D C 1.0429(6) 0.5196(3) 0.0191(3) 0.0376(8) Uani 1 1 d . . . . .
C00E C 1.2154(8) 0.4416(4) -0.1298(5) 0.0539(12) Uani 1 1 d . . . . .
H00E H 1.3196 0.4373 -0.1836 0.065 Uiso 1 1 calc R . . . .
C00F C 0.7485(8) 0.6793(3) 0.2427(4) 0.0432(9) Uani 1 1 d . . . . .
C00G C 1.1951(7) 0.5132(3) -0.0632(4) 0.0460(10) Uani 1 1 d . . . . .
H00G H 1.2844 0.5578 -0.0735 0.055 Uiso 1 1 calc R . . . .
C00H C 0.7510(6) 0.5257(2) 0.2111(3) 0.0344(8) Uani 1 1 d . . . . .
H00H H 0.8727 0.5184 0.2743 0.041 Uiso 1 1 calc R . . . .
C00I C 0.7701(5) 0.6103(3) 0.1496(3) 0.0361(7) Uani 1 1 d . . . . .
C00J C 1.0804(8) 0.3762(3) -0.1163(4) 0.0523(11) Uani 1 1 d . . . . .
H00J H 1.0916 0.3282 -0.1627 0.063 Uiso 1 1 calc R . . . .
C00K C 0.2304(7) 0.2986(3) 0.2106(4) 0.0448(9) Uani 1 1 d . . . . .
C00L C 0.5631(9) 0.7263(3) 0.2337(5) 0.0555(12) Uani 1 1 d . . . . .
H00L H 0.4559 0.7159 0.1697 0.067 Uiso 1 1 calc R . . . .
C00M C 0.7432(8) 0.4640(4) 0.4764(4) 0.0530(11) Uani 1 1 d . . . . .
H00M H 0.8220 0.4286 0.4315 0.064 Uiso 1 1 calc R . . . .
C00N C 0.9015(10) 0.6954(3) 0.3401(5) 0.0574(12) Uani 1 1 d . . . . .
H00N H 1.0254 0.6641 0.3486 0.069 Uiso 1 1 calc R . . . .
C00O C 0.9291(8) 0.3814(3) -0.0345(4) 0.0482(10) Uani 1 1 d . . . . .
H00O H 0.8405 0.3365 -0.0254 0.058 Uiso 1 1 calc R . . . .
C00P C 0.7827(11) 0.4676(5) 0.6062(5) 0.0712(17) Uani 1 1 d . . . . .
H00P H 0.8887 0.4344 0.6466 0.085 Uiso 1 1 calc R . . . .
C00Q C 0.8743(15) 0.7569(5) 0.4254(6) 0.083(2) Uani 1 1 d . . . . .
H00Q H 0.9789 0.7665 0.4911 0.099 Uiso 1 1 calc R . . . .
C00R C 0.6724(13) 0.5173(5) 0.6735(5) 0.084(2) Uani 1 1 d . . . . .
H00R H 0.7020 0.5194 0.7598 0.100 Uiso 1 1 calc R . . . .
C00S C 0.5375(13) 0.7875(4) 0.3181(7) 0.0783(19) Uani 1 1 d . . . . .
H00S H 0.4129 0.8183 0.3106 0.094 Uiso 1 1 calc R . . . .
C00T C 0.4720(11) 0.5638(5) 0.4835(6) 0.0720(17) Uani 1 1 d . . . . .
H00T H 0.3657 0.5971 0.4439 0.086 Uiso 1 1 calc R . . . .
C00U C 0.6922(15) 0.8045(5) 0.4135(6) 0.088(2) Uani 1 1 d . . . . .
H00U H 0.6748 0.8472 0.4693 0.105 Uiso 1 1 calc R . . . .
C00V C -0.0290(14) 0.1950(5) 0.2203(7) 0.089(2) Uani 1 1 d . . . . .
H00B H -0.0026 0.1808 0.1370 0.134 Uiso 1 1 calc GR . . . .
H00C H -0.1785 0.1926 0.2267 0.134 Uiso 1 1 calc GR . . . .
H00D H 0.0434 0.1565 0.2779 0.134 Uiso 1 1 calc GR . . . .
C00W C 0.5139(15) 0.5656(6) 0.6136(7) 0.101(3) Uani 1 1 d . . . . .
H00W H 0.4341 0.5997 0.6598 0.122 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00D 1.779(4) . ?
S001 C00I 1.836(4) . ?
O002 H002 0.8200 . ?
O002 C00I 1.411(4) . ?
O003 C009 1.224(5) . ?
N004 C00A 1.352(5) . ?
N004 C00C 1.399(5) . ?
N004 C00H 1.475(5) . ?
O005 C00K 1.317(6) . ?
O005 C00V 1.449(7) . ?
O006 C00K 1.192(6) . ?
C007 H007 0.9800 . ?
C007 C008 1.521(6) . ?
C007 C00B 1.522(5) . ?
C007 C00H 1.547(5) . ?
C008 C009 1.432(5) . ?
C008 C00A 1.346(6) . ?
C009 C00K 1.546(6) . ?
C00A H00A 0.9300 . ?
C00B C00M 1.385(7) . ?
C00B C00T 1.365(8) . ?
C00C C00D 1.402(6) . ?
C00C C00O 1.394(6) . ?
C00D C00G 1.387(6) . ?
C00E H00E 0.9300 . ?
C00E C00G 1.375(8) . ?
C00E C00J 1.377(8) . ?
C00F C00I 1.517(6) . ?
C00F C00L 1.395(7) . ?
C00F C00N 1.376(7) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9800 . ?
C00H C00I 1.529(6) . ?
C00J H00J 0.9300 . ?
C00J C00O 1.377(7) . ?
C00L H00L 0.9300 . ?
C00L C00S 1.366(8) . ?
C00M H00M 0.9300 . ?
C00M C00P 1.398(7) . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.378(9) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00R 1.333(11) . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.382(12) . ?
C00R H00R 0.9300 . ?
C00R C00W 1.377(12) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.371(11) . ?
C00T H00T 0.9300 . ?
C00T C00W 1.400(10) . ?
C00U H00U 0.9300 . ?
C00V H00B 0.9600 . ?
C00V H00C 0.9600 . ?
C00V H00D 0.9600 . ?
C00W H00W 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
C00D S001 C00I 99.88(19) . . ?
C00I O002 H002 109.5 . . ?
C00A N004 C00C 127.0(3) . . ?
C00A N004 C00H 109.9(3) . . ?
C00C N004 C00H 123.0(3) . . ?
C00K O005 C00V 116.8(5) . . ?
C008 C007 H007 109.5 . . ?
C008 C007 C00B 113.9(3) . . ?
C008 C007 C00H 102.3(3) . . ?
C00B C007 H007 109.5 . . ?
C00B C007 C00H 111.9(3) . . ?
C00H C007 H007 109.5 . . ?
C009 C008 C007 121.0(4) . . ?
C00A C008 C007 109.2(3) . . ?
C00A C008 C009 129.2(4) . . ?
O003 C009 C008 122.2(4) . . ?
O003 C009 C00K 118.4(4) . . ?
C008 C009 C00K 119.4(4) . . ?
N004 C00A H00A 123.4 . . ?
C008 C00A N004 113.2(4) . . ?
C008 C00A H00A 123.4 . . ?
C00M C00B C007 119.8(4) . . ?
C00T C00B C007 121.6(5) . . ?
C00T C00B C00M 118.6(5) . . ?
N004 C00C C00D 120.7(4) . . ?
C00O C00C N004 121.3(4) . . ?
C00O C00C C00D 118.0(4) . . ?
C00C C00D S001 124.1(3) . . ?
C00G C00D S001 115.7(3) . . ?
C00G C00D C00C 120.2(4) . . ?
C00G C00E H00E 120.2 . . ?
C00G C00E C00J 119.6(4) . . ?
C00J C00E H00E 120.2 . . ?
C00L C00F C00I 119.4(4) . . ?
C00N C00F C00I 122.5(4) . . ?
C00N C00F C00L 118.0(5) . . ?
C00D C00G H00G 119.7 . . ?
C00E C00G C00D 120.7(5) . . ?
C00E C00G H00G 119.7 . . ?
N004 C00H C007 104.4(3) . . ?
N004 C00H H00H 108.4 . . ?
N004 C00H C00I 110.8(3) . . ?
C007 C00H H00H 108.4 . . ?
C00I C00H C007 116.3(3) . . ?
C00I C00H H00H 108.4 . . ?
O002 C00I S001 110.3(2) . . ?
O002 C00I C00F 112.8(4) . . ?
O002 C00I C00H 108.3(3) . . ?
C00F C00I S001 108.2(3) . . ?
C00F C00I C00H 110.6(3) . . ?
C00H C00I S001 106.5(3) . . ?
C00E C00J H00J 119.8 . . ?
C00O C00J C00E 120.5(5) . . ?
C00O C00J H00J 119.8 . . ?
O005 C00K C009 108.3(4) . . ?
O006 C00K O005 125.6(5) . . ?
O006 C00K C009 126.1(4) . . ?
C00F C00L H00L 119.7 . . ?
C00S C00L C00F 120.5(6) . . ?
C00S C00L H00L 119.7 . . ?
C00B C00M H00M 120.1 . . ?
C00B C00M C00P 119.9(5) . . ?
C00P C00M H00M 120.1 . . ?
C00F C00N H00N 119.4 . . ?
C00F C00N C00Q 121.2(6) . . ?
C00Q C00N H00N 119.4 . . ?
C00C C00O H00O 119.5 . . ?
C00J C00O C00C 121.0(5) . . ?
C00J C00O H00O 119.5 . . ?
C00M C00P H00P 119.2 . . ?
C00R C00P C00M 121.7(7) . . ?
C00R C00P H00P 119.2 . . ?
C00N C00Q H00Q 119.9 . . ?
C00N C00Q C00U 120.2(6) . . ?
C00U C00Q H00Q 119.9 . . ?
C00P C00R H00R 120.5 . . ?
C00P C00R C00W 119.0(6) . . ?
C00W C00R H00R 120.5 . . ?
C00L C00S H00S 119.4 . . ?
C00L C00S C00U 121.2(7) . . ?
C00U C00S H00S 119.4 . . ?
C00B C00T H00T 119.9 . . ?
C00B C00T C00W 120.3(6) . . ?
C00W C00T H00T 119.9 . . ?
C00Q C00U H00U 120.6 . . ?
C00S C00U C00Q 118.8(6) . . ?
C00S C00U H00U 120.6 . . ?
O005 C00V H00B 109.5 . . ?
O005 C00V H00C 109.5 . . ?
O005 C00V H00D 109.5 . . ?
H00B C00V H00C 109.5 . . ?
H00B C00V H00D 109.5 . . ?
H00C C00V H00D 109.5 . . ?
C00R C00W C00T 120.6(6) . . ?
C00R C00W H00W 119.7 . . ?
C00T C00W H00W 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
S001 C00D C00G C00E 179.0(4) . . . . ?
O003 C009 C00K O005 4.2(5) . . . . ?
O003 C009 C00K O006 -177.1(5) . . . . ?
N004 C00C C00D S001 -0.1(5) . . . . ?
N004 C00C C00D C00G 179.2(4) . . . . ?
N004 C00C C00O C00J -179.5(4) . . . . ?
N004 C00H C00I S001 -67.4(3) . . . . ?
N004 C00H C00I O002 51.3(4) . . . . ?
N004 C00H C00I C00F 175.3(3) . . . . ?
C007 C008 C009 O003 3.0(6) . . . . ?
C007 C008 C009 C00K -174.8(3) . . . . ?
C007 C008 C00A N004 2.2(5) . . . . ?
C007 C00B C00M C00P 179.0(5) . . . . ?
C007 C00B C00T C00W -179.5(7) . . . . ?
C007 C00H C00I S001 173.6(3) . . . . ?
C007 C00H C00I O002 -67.7(4) . . . . ?
C007 C00H C00I C00F 56.3(4) . . . . ?
C008 C007 C00B C00M 61.9(5) . . . . ?
C008 C007 C00B C00T -118.3(6) . . . . ?
C008 C007 C00H N004 9.2(4) . . . . ?
C008 C007 C00H C00I 131.6(3) . . . . ?
C008 C009 C00K O005 -177.9(4) . . . . ?
C008 C009 C00K O006 0.8(7) . . . . ?
C009 C008 C00A N004 173.5(4) . . . . ?
C00A N004 C00C C00D 172.8(4) . . . . ?
C00A N004 C00C C00O -7.9(6) . . . . ?
C00A N004 C00H C007 -8.7(4) . . . . ?
C00A N004 C00H C00I -134.6(3) . . . . ?
C00A C008 C009 O003 -167.4(4) . . . . ?
C00A C008 C009 C00K 14.8(6) . . . . ?
C00B C007 C008 C009 59.6(5) . . . . ?
C00B C007 C008 C00A -128.3(4) . . . . ?
C00B C007 C00H N004 131.5(3) . . . . ?
C00B C007 C00H C00I -106.0(4) . . . . ?
C00B C00M C00P C00R 0.2(9) . . . . ?
C00B C00T C00W C00R 0.8(13) . . . . ?
C00C N004 C00A C008 -179.6(4) . . . . ?
C00C N004 C00H C007 175.0(3) . . . . ?
C00C N004 C00H C00I 49.1(5) . . . . ?
C00C C00D C00G C00E -0.4(6) . . . . ?
C00D S001 C00I O002 -66.9(3) . . . . ?
C00D S001 C00I C00F 169.3(3) . . . . ?
C00D S001 C00I C00H 50.4(3) . . . . ?
C00D C00C C00O C00J -0.2(6) . . . . ?
C00E C00J C00O C00C 1.0(7) . . . . ?
C00F C00L C00S C00U 0.0(9) . . . . ?
C00F C00N C00Q C00U -0.6(9) . . . . ?
C00G C00E C00J C00O -1.5(8) . . . . ?
C00H N004 C00A C008 4.4(5) . . . . ?
C00H N004 C00C C00D -11.6(6) . . . . ?
C00H N004 C00C C00O 167.7(4) . . . . ?
C00H C007 C008 C009 -179.4(3) . . . . ?
C00H C007 C008 C00A -7.3(4) . . . . ?
C00H C007 C00B C00M -53.5(5) . . . . ?
C00H C007 C00B C00T 126.2(5) . . . . ?
C00I S001 C00D C00C -19.7(4) . . . . ?
C00I S001 C00D C00G 160.9(3) . . . . ?
C00I C00F C00L C00S 178.4(5) . . . . ?
C00I C00F C00N C00Q -178.0(5) . . . . ?
C00J C00E C00G C00D 1.3(7) . . . . ?
C00L C00F C00I S001 136.8(4) . . . . ?
C00L C00F C00I O002 14.5(5) . . . . ?
C00L C00F C00I C00H -106.9(4) . . . . ?
C00L C00F C00N C00Q -1.0(7) . . . . ?
C00L C00S C00U C00Q -1.6(10) . . . . ?
C00M C00B C00T C00W 0.2(10) . . . . ?
C00M C00P C00R C00W 0.8(11) . . . . ?
C00N C00F C00I S001 -46.3(5) . . . . ?
C00N C00F C00I O002 -168.6(4) . . . . ?
C00N C00F C00I C00H 70.0(5) . . . . ?
C00N C00F C00L C00S 1.3(7) . . . . ?
C00N C00Q C00U C00S 1.9(10) . . . . ?
C00O C00C C00D S001 -179.5(3) . . . . ?
C00O C00C C00D C00G -0.1(6) . . . . ?
C00P C00R C00W C00T -1.3(13) . . . . ?
C00T C00B C00M C00P -0.8(8) . . . . ?
C00V O005 C00K O006 3.6(8) . . . . ?
C00V O005 C00K C009 -177.7(5) . . . . ?


_olex2_date_sample_data_collection 2017-04-25
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_170223_s2_zxy
_database_code_depnum_ccdc_archive 'CCDC 1561920'
_audit_update_record             
;
2017-07-13 deposited with the CCDC.
2018-05-28 downloaded from the CCDC.
;
_audit_creation_date             2017-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H22 Cl N O2 S)'
_chemical_formula_sum            'C60 H44 Cl2 N2 O4 S2'
_chemical_formula_weight         991.99
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3s1cl1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.4185(9)
_cell_length_b                   15.4927(12)
_cell_length_c                   15.8277(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.756(8)
_cell_angle_gamma                90
_cell_volume                     2541.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2971
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.7250
_cell_measurement_theta_min      3.3910
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12090
_diffrn_reflns_point_group_measured_fraction_full 0.830
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.088
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -32.00   12.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   57.0000  -60.0000 44

#__ type_ start__ end____ width___ exp.time_
  2 omega  -10.00   51.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   77.0000  -60.0000 61

#__ type_ start__ end____ width___ exp.time_
  3 omega  -21.00   15.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000  -30.0000 36

#__ type_ start__ end____ width___ exp.time_
  4 omega  -84.00    4.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -38.0000  150.0000 88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0433188000
_diffrn_orient_matrix_UB_12      -0.0001859000
_diffrn_orient_matrix_UB_13      0.0375035000
_diffrn_orient_matrix_UB_21      0.0529559000
_diffrn_orient_matrix_UB_22      -0.0008096000
_diffrn_orient_matrix_UB_23      -0.0248769000
_diffrn_orient_matrix_UB_31      0.0010917000
_diffrn_orient_matrix_UB_32      0.0458092000
_diffrn_orient_matrix_UB_33      -0.0002907000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.571
_reflns_Friedel_fraction_full    0.651
_reflns_Friedel_fraction_max     0.615
_reflns_number_gt                5435
_reflns_number_total             8448
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 1575 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8448
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.1004
_refine_ls_restrained_S_all      1.025
_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)+(0.1663P)²+3.3597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2762
_refine_ls_wR_factor_ref         0.3105
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C12-C17
 1.37 with sigma of 0.01
 C16-C17
 1.37 with sigma of 0.01
 C16-C15
 1.37 with sigma of 0.01
 C15-C14
 1.37 with sigma of 0.01
 C13-C14
 1.37 with sigma of 0.01
 C12-C13
 1.37 with sigma of 0.01
3.a Ternary CH refined with riding coordinates:
 C1(H1), C8(H8), C9(H9), C10(H10), C31(H31), C38(H38), C39(H39), C40(H40)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C43(H43),
 C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C52(H52), C53(H53),
  C56(H56), C57(H57), C58(H58), C59(H59), C60(H60)
;
_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 -0.0483(4) 0.6792(3) 1.1132(2) 0.0911(11) Uani 1 1 d . . . . .
Cl2 Cl 0.3322(4) 0.3048(3) 0.3493(2) 0.0958(12) Uani 1 1 d . . . . .
S1 S 0.2446(4) 0.6250(3) 0.5615(2) 0.0889(11) Uani 1 1 d . . . . .
S2 S 0.8091(4) 0.3767(2) 0.8905(2) 0.0898(11) Uani 1 1 d . . . . .
O1 O 0.3903(8) 0.7471(6) 0.7751(7) 0.086(3) Uani 1 1 d . . . . .
O2 O 0.4119(10) 0.4064(8) 0.7873(7) 0.100(3) Uani 1 1 d . . . . .
O3 O 0.8562(11) 0.2422(7) 0.6641(8) 0.108(4) Uani 1 1 d . . . . .
O4 O 0.9101(9) 0.5882(8) 0.6645(6) 0.103(4) Uani 1 1 d . . . . .
N1 N 0.2557(9) 0.5113(7) 0.6862(6) 0.066(2) Uani 1 1 d . . . . .
N2 N 0.7796(9) 0.4869(6) 0.7640(5) 0.062(2) Uani 1 1 d . . . . .
C1 C 0.2844(13) 0.6021(9) 0.6761(8) 0.077(4) Uani 1 1 d . . . . .
H1 H 0.3776 0.6099 0.6894 0.092 Uiso 1 1 calc R . . . .
C2 C 0.1609(12) 0.5275(9) 0.5472(7) 0.070(3) Uani 1 1 d . . . . .
C3 C 0.0921(14) 0.4964(13) 0.4733(9) 0.096(5) Uani 1 1 d . . . . .
H3 H 0.0868 0.5294 0.4240 0.115 Uiso 1 1 calc R . . . .
C4 C 0.0335(14) 0.4191(11) 0.4728(9) 0.085(4) Uani 1 1 d . . . . .
H4 H -0.0147 0.4002 0.4236 0.102 Uiso 1 1 calc R . . . .
C5 C 0.0435(11) 0.3674(10) 0.5442(9) 0.081(4) Uani 1 1 d . . . . .
H5 H 0.0032 0.3138 0.5432 0.097 Uiso 1 1 calc R . . . .
C6 C 0.1161(12) 0.3971(10) 0.6186(8) 0.080(4) Uani 1 1 d . . . . .
H6 H 0.1215 0.3635 0.6675 0.096 Uiso 1 1 calc R . . . .
C7 C 0.1776(11) 0.4740(8) 0.6196(7) 0.064(3) Uani 1 1 d . . . . .
C8 C 0.2189(11) 0.6499(8) 0.7398(7) 0.062(3) Uani 1 1 d . . . . .
H8 H 0.1261 0.6533 0.7225 0.074 Uiso 1 1 calc R . . . .
C9 C 0.2452(10) 0.5895(7) 0.8175(6) 0.054(2) Uani 1 1 d . . . . .
H9 H 0.3366 0.5954 0.8383 0.065 Uiso 1 1 calc R . . . .
C10 C 0.2274(11) 0.4976(8) 0.7740(7) 0.060(3) Uani 1 1 d . . . . .
H10 H 0.1382 0.4779 0.7751 0.072 Uiso 1 1 calc R . . . .
C11 C 0.2724(10) 0.7389(7) 0.7637(6) 0.055(3) Uani 1 1 d . . . . .
C12 C 0.1866(9) 0.8148(7) 0.7647(7) 0.063(3) Uani 1 1 d D . . . .
C13 C 0.2412(15) 0.8940(8) 0.7825(15) 0.129(8) Uani 1 1 d D . . . .
H13 H 0.3305 0.8990 0.7904 0.155 Uiso 1 1 calc R . . . .
C14 C 0.1669(15) 0.9656(11) 0.7888(16) 0.145(9) Uani 1 1 d D . . . .
H14 H 0.2069 1.0186 0.8004 0.174 Uiso 1 1 calc R . . . .
C15 C 0.0351(15) 0.9619(10) 0.7785(14) 0.125(7) Uani 1 1 d D . . . .
H15 H -0.0156 1.0101 0.7862 0.150 Uiso 1 1 calc R . . . .
C16 C -0.0179(13) 0.8839(9) 0.7563(10) 0.095(4) Uani 1 1 d D . . . .
H16 H -0.1065 0.8801 0.7421 0.114 Uiso 1 1 calc R . . . .
C17 C 0.0555(10) 0.8111(9) 0.7544(8) 0.078(3) Uani 1 1 d D . . . .
H17 H 0.0151 0.7579 0.7458 0.093 Uiso 1 1 calc R . . . .
C18 C 0.1689(9) 0.6085(6) 0.8900(6) 0.047(2) Uani 1 1 d . . . . .
C19 C 0.0369(10) 0.6134(8) 0.8802(6) 0.061(3) Uani 1 1 d . . . . .
H19 H -0.0075 0.6021 0.8274 0.074 Uiso 1 1 calc R . . . .
C20 C -0.0342(10) 0.6359(9) 0.9513(7) 0.071(3) Uani 1 1 d . . . . .
H20 H -0.1237 0.6396 0.9461 0.086 Uiso 1 1 calc R . . . .
C21 C 0.0364(11) 0.6511(7) 1.0240(7) 0.062(3) Uani 1 1 d . . . . .
C22 C 0.1662(11) 0.6437(9) 1.0375(7) 0.075(3) Uani 1 1 d . . . . .
H22 H 0.2092 0.6518 1.0913 0.090 Uiso 1 1 calc R . . . .
C23 C 0.2327(10) 0.6239(8) 0.9697(7) 0.064(3) Uani 1 1 d . . . . .
H23 H 0.3222 0.6207 0.9772 0.077 Uiso 1 1 calc R . . . .
C24 C 0.3207(14) 0.4311(8) 0.8170(8) 0.074(3) Uani 1 1 d . . . . .
C25 C 0.2995(13) 0.4028(7) 0.9072(7) 0.068(3) Uani 1 1 d . . . . .
C26 C 0.1775(14) 0.4028(9) 0.9365(9) 0.080(3) Uani 1 1 d . . . . .
H26 H 0.1060 0.4204 0.9008 0.096 Uiso 1 1 calc R . . . .
C27 C 0.1628(17) 0.3760(10) 1.0199(9) 0.093(4) Uani 1 1 d . . . . .
H27 H 0.0827 0.3758 1.0412 0.112 Uiso 1 1 calc R . . . .
C28 C 0.276(2) 0.3494(12) 1.0698(11) 0.119(7) Uani 1 1 d . . . . .
H28 H 0.2698 0.3302 1.1249 0.142 Uiso 1 1 calc R . . . .
C29 C 0.390(2) 0.3508(13) 1.0414(13) 0.120(6) Uani 1 1 d . . . . .
H29 H 0.4630 0.3357 1.0774 0.144 Uiso 1 1 calc R . . . .
C30 C 0.4037(14) 0.3749(9) 0.9568(10) 0.084(4) Uani 1 1 d . . . . .
H30 H 0.4835 0.3715 0.9355 0.101 Uiso 1 1 calc R . . . .
C31 C 0.8144(11) 0.3956(7) 0.7759(7) 0.061(3) Uani 1 1 d . . . . .
H31 H 0.9026 0.3867 0.7614 0.073 Uiso 1 1 calc R . . . .
C32 C 0.7293(13) 0.4727(9) 0.9027(8) 0.074(3) Uani 1 1 d . . . . .
C33 C 0.6774(16) 0.5027(11) 0.9735(10) 0.092(4) Uani 1 1 d . . . . .
H33 H 0.6862 0.4704 1.0233 0.111 Uiso 1 1 calc R . . . .
C34 C 0.6110(16) 0.5818(14) 0.9715(11) 0.105(6) Uani 1 1 d . . . . .
H34 H 0.5754 0.6017 1.0194 0.126 Uiso 1 1 calc R . . . .
C35 C 0.5999(15) 0.6282(12) 0.8992(12) 0.103(5) Uani 1 1 d . . . . .
H35 H 0.5555 0.6803 0.8974 0.124 Uiso 1 1 calc R . . . .
C36 C 0.6530(11) 0.6001(8) 0.8276(8) 0.071(3) Uani 1 1 d . . . . .
H36 H 0.6466 0.6341 0.7790 0.085 Uiso 1 1 calc R . . . .
C37 C 0.7160(9) 0.5211(7) 0.8279(7) 0.057(3) Uani 1 1 d . . . . .
C38 C 0.7238(10) 0.3498(7) 0.7142(6) 0.052(2) Uani 1 1 d . . . . .
H38 H 0.6372 0.3517 0.7333 0.062 Uiso 1 1 calc R . . . .
C39 C 0.7270(9) 0.4076(7) 0.6343(7) 0.058(3) Uani 1 1 d . . . . .
H39 H 0.8112 0.3997 0.6127 0.070 Uiso 1 1 calc R . . . .
C40 C 0.7251(10) 0.5001(7) 0.6758(7) 0.059(3) Uani 1 1 d . . . . .
H40 H 0.6361 0.5210 0.6744 0.071 Uiso 1 1 calc R . . . .
C41 C 0.7613(12) 0.2565(8) 0.7007(8) 0.069(3) Uani 1 1 d . . . . .
C42 C 0.6858(12) 0.1862(8) 0.7338(8) 0.070(3) Uani 1 1 d . . . . .
C43 C 0.5821(12) 0.2006(8) 0.7816(7) 0.068(3) Uani 1 1 d . . . . .
H43 H 0.5565 0.2570 0.7912 0.081 Uiso 1 1 calc R . . . .
C44 C 0.5176(17) 0.1341(14) 0.8143(14) 0.127(8) Uani 1 1 d . . . . .
H44 H 0.4508 0.1446 0.8478 0.153 Uiso 1 1 calc R . . . .
C45 C 0.552(2) 0.0544(16) 0.798(2) 0.152(11) Uani 1 1 d . . . . .
H45 H 0.5055 0.0094 0.8190 0.183 Uiso 1 1 calc R . . . .
C46 C 0.650(3) 0.0340(13) 0.7511(17) 0.140(9) Uani 1 1 d . . . . .
H46 H 0.6706 -0.0233 0.7416 0.168 Uiso 1 1 calc R . . . .
C47 C 0.7218(16) 0.1026(10) 0.7170(12) 0.103(5) Uani 1 1 d . . . . .
H47 H 0.7898 0.0912 0.6849 0.124 Uiso 1 1 calc R . . . .
C48 C 0.6269(9) 0.3871(7) 0.5650(7) 0.057(3) Uani 1 1 d . . . . .
C49 C 0.4939(10) 0.3839(9) 0.5755(7) 0.066(3) Uani 1 1 d . . . . .
H49 H 0.4668 0.3981 0.6280 0.080 Uiso 1 1 calc R . . . .
C50 C 0.4037(11) 0.3605(9) 0.5104(7) 0.070(3) Uani 1 1 d . . . . .
H50 H 0.3163 0.3596 0.5178 0.084 Uiso 1 1 calc R . . . .
C51 C 0.4466(10) 0.3382(7) 0.4333(7) 0.059(3) Uani 1 1 d . . . . .
C52 C 0.5708(14) 0.3432(11) 0.4184(9) 0.087(4) Uani 1 1 d . . . . .
H52 H 0.5952 0.3309 0.3647 0.105 Uiso 1 1 calc R . . . .
C53 C 0.6609(12) 0.3664(9) 0.4826(8) 0.075(4) Uani 1 1 d . . . . .
H53 H 0.7472 0.3689 0.4723 0.090 Uiso 1 1 calc R . . . .
C54 C 0.8060(11) 0.5639(8) 0.6305(7) 0.067(3) Uani 1 1 d . . . . .
C55 C 0.7547(12) 0.5989(7) 0.5471(7) 0.065(3) Uani 1 1 d . . . . .
C56 C 0.6281(15) 0.5951(10) 0.5145(9) 0.092(4) Uani 1 1 d . . . . .
H56 H 0.5677 0.5688 0.5455 0.110 Uiso 1 1 calc R . . . .
C57 C 0.590(2) 0.6300(12) 0.4356(14) 0.137(9) Uani 1 1 d . . . . .
H57 H 0.5025 0.6318 0.4163 0.164 Uiso 1 1 calc R . . . .
C58 C 0.677(2) 0.6616(13) 0.3860(12) 0.130(7) Uani 1 1 d . . . . .
H58 H 0.6499 0.6823 0.3320 0.156 Uiso 1 1 calc R . . . .
C59 C 0.8064(19) 0.6635(11) 0.4147(10) 0.108(5) Uani 1 1 d . . . . .
H59 H 0.8666 0.6844 0.3802 0.130 Uiso 1 1 calc R . . . .
C60 C 0.8452(15) 0.6339(9) 0.4957(9) 0.085(4) Uani 1 1 d . . . . .
H60 H 0.9317 0.6371 0.5166 0.102 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C21 1.791(12) . ?
Cl2 C51 1.770(11) . ?
S1 C1 1.854(12) . ?
S1 C2 1.748(14) . ?
S2 C31 1.843(11) . ?
S2 C32 1.724(14) . ?
O1 C11 1.230(13) . ?
O2 C24 1.166(15) . ?
O3 C41 1.215(14) . ?
O4 C54 1.220(13) . ?
N1 C1 1.450(17) . ?
N1 C7 1.391(14) . ?
N1 C10 1.464(14) . ?
N2 C31 1.468(15) . ?
N2 C37 1.371(14) . ?
N2 C40 1.468(13) . ?
C1 H1 0.9800 . ?
C1 C8 1.473(19) . ?
C2 C3 1.395(19) . ?
C2 C7 1.410(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.34(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.38(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.412(18) . ?
C6 H6 0.9300 . ?
C6 C7 1.352(19) . ?
C8 H8 0.9800 . ?
C8 C9 1.548(15) . ?
C8 C11 1.521(16) . ?
C9 H9 0.9800 . ?
C9 C10 1.584(16) . ?
C9 C18 1.489(13) . ?
C10 H10 0.9800 . ?
C10 C24 1.529(17) . ?
C11 C12 1.478(16) . ?
C12 C13 1.370(11) . ?
C12 C17 1.360(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.362(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.359(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(14) . ?
C18 C23 1.386(13) . ?
C19 H19 0.9300 . ?
C19 C20 1.451(16) . ?
C20 H20 0.9300 . ?
C20 C21 1.323(15) . ?
C21 C22 1.353(16) . ?
C22 H22 0.9300 . ?
C22 C23 1.370(16) . ?
C23 H23 0.9300 . ?
C24 C25 1.531(18) . ?
C25 C26 1.395(18) . ?
C25 C30 1.345(18) . ?
C26 H26 0.9300 . ?
C26 C27 1.408(19) . ?
C27 H27 0.9300 . ?
C27 C28 1.42(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.31(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.41(2) . ?
C30 H30 0.9300 . ?
C31 H31 0.9800 . ?
C31 C38 1.471(15) . ?
C32 C33 1.37(2) . ?
C32 C37 1.396(17) . ?
C33 H33 0.9300 . ?
C33 C34 1.41(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.35(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.38(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.387(17) . ?
C38 H38 0.9800 . ?
C38 C39 1.552(14) . ?
C38 C41 1.519(17) . ?
C39 H39 0.9800 . ?
C39 C40 1.578(16) . ?
C39 C48 1.471(15) . ?
C40 H40 0.9800 . ?
C40 C54 1.525(17) . ?
C41 C42 1.469(18) . ?
C42 C43 1.398(18) . ?
C42 C47 1.382(19) . ?
C43 H43 0.9300 . ?
C43 C44 1.36(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.32(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.36(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.43(3) . ?
C47 H47 0.9300 . ?
C48 C49 1.413(15) . ?
C48 C53 1.421(15) . ?
C49 H49 0.9300 . ?
C49 C50 1.372(15) . ?
C50 H50 0.9300 . ?
C50 C51 1.384(16) . ?
C51 C52 1.341(18) . ?
C52 H52 0.9300 . ?
C52 C53 1.361(18) . ?
C53 H53 0.9300 . ?
C54 C55 1.477(15) . ?
C55 C56 1.368(18) . ?
C55 C60 1.414(19) . ?
C56 H56 0.9300 . ?
C56 C57 1.38(2) . ?
C57 H57 0.9300 . ?
C57 C58 1.35(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.38(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.383(18) . ?
C60 H60 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
C2 S1 C1 91.2(6) . . ?
C32 S2 C31 92.0(6) . . ?
C1 N1 C10 108.0(9) . . ?
C7 N1 C1 115.5(10) . . ?
C7 N1 C10 120.1(9) . . ?
C37 N2 C31 114.2(10) . . ?
C37 N2 C40 118.6(9) . . ?
C40 N2 C31 108.9(8) . . ?
S1 C1 H1 107.9 . . ?
N1 C1 S1 105.4(8) . . ?
N1 C1 H1 107.9 . . ?
N1 C1 C8 107.2(11) . . ?
C8 C1 S1 120.0(10) . . ?
C8 C1 H1 107.9 . . ?
C3 C2 S1 127.9(12) . . ?
C3 C2 C7 119.4(14) . . ?
C7 C2 S1 112.5(9) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(15) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(13) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 118.9(14) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.7(14) . . ?
C7 C6 H6 119.6 . . ?
N1 C7 C2 112.8(11) . . ?
C6 C7 N1 128.0(12) . . ?
C6 C7 C2 119.2(11) . . ?
C1 C8 H8 110.3 . . ?
C1 C8 C9 100.6(10) . . ?
C1 C8 C11 116.2(10) . . ?
C9 C8 H8 110.3 . . ?
C11 C8 H8 110.3 . . ?
C11 C8 C9 108.7(9) . . ?
C8 C9 H9 107.4 . . ?
C8 C9 C10 101.2(8) . . ?
C10 C9 H9 107.4 . . ?
C18 C9 C8 115.3(9) . . ?
C18 C9 H9 107.4 . . ?
C18 C9 C10 117.7(8) . . ?
N1 C10 C9 104.9(9) . . ?
N1 C10 H10 110.1 . . ?
N1 C10 C24 109.9(9) . . ?
C9 C10 H10 110.1 . . ?
C24 C10 C9 111.7(9) . . ?
C24 C10 H10 110.1 . . ?
O1 C11 C8 117.8(10) . . ?
O1 C11 C12 120.8(10) . . ?
C12 C11 C8 121.2(9) . . ?
C13 C12 C11 118.4(10) . . ?
C17 C12 C11 124.5(10) . . ?
C17 C12 C13 117.0(12) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(14) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.9(15) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 121.8 . . ?
C16 C15 C14 116.4(14) . . ?
C16 C15 H15 121.8 . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.8(13) . . ?
C17 C16 H16 119.1 . . ?
C12 C17 C16 121.4(13) . . ?
C12 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C19 C18 C9 122.1(8) . . ?
C19 C18 C23 118.5(9) . . ?
C23 C18 C9 119.3(9) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.7(9) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 122.1 . . ?
C21 C20 C19 115.8(10) . . ?
C21 C20 H20 122.1 . . ?
C20 C21 Cl1 117.0(9) . . ?
C20 C21 C22 125.6(11) . . ?
C22 C21 Cl1 117.4(9) . . ?
C21 C22 H22 121.0 . . ?
C21 C22 C23 118.1(10) . . ?
C23 C22 H22 121.0 . . ?
C18 C23 H23 119.4 . . ?
C22 C23 C18 121.2(10) . . ?
C22 C23 H23 119.4 . . ?
O2 C24 C10 123.3(13) . . ?
O2 C24 C25 118.8(12) . . ?
C10 C24 C25 117.6(11) . . ?
C26 C25 C24 122.0(12) . . ?
C30 C25 C24 116.9(12) . . ?
C30 C25 C26 121.0(13) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(14) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 121.8 . . ?
C26 C27 C28 116.4(16) . . ?
C28 C27 H27 121.8 . . ?
C27 C28 H28 118.7 . . ?
C29 C28 C27 122.6(17) . . ?
C29 C28 H28 118.7 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(17) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 119.2(16) . . ?
C25 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
S2 C31 H31 109.3 . . ?
N2 C31 S2 104.4(8) . . ?
N2 C31 H31 109.3 . . ?
N2 C31 C38 104.2(8) . . ?
C38 C31 S2 119.8(8) . . ?
C38 C31 H31 109.3 . . ?
C33 C32 S2 128.1(12) . . ?
C33 C32 C37 119.7(14) . . ?
C37 C32 S2 112.2(10) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(16) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.0(15) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.4(17) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(14) . . ?
C37 C36 H36 119.9 . . ?
N2 C37 C32 113.8(11) . . ?
N2 C37 C36 127.0(11) . . ?
C36 C37 C32 119.0(11) . . ?
C31 C38 H38 109.3 . . ?
C31 C38 C39 101.5(8) . . ?
C31 C38 C41 113.3(9) . . ?
C39 C38 H38 109.3 . . ?
C41 C38 H38 109.3 . . ?
C41 C38 C39 114.1(9) . . ?
C38 C39 H39 107.8 . . ?
C38 C39 C40 100.5(8) . . ?
C40 C39 H39 107.8 . . ?
C48 C39 C38 114.3(9) . . ?
C48 C39 H39 107.8 . . ?
C48 C39 C40 118.0(9) . . ?
N2 C40 C39 104.5(8) . . ?
N2 C40 H40 110.0 . . ?
N2 C40 C54 111.0(8) . . ?
C39 C40 H40 110.0 . . ?
C54 C40 C39 111.3(9) . . ?
C54 C40 H40 110.0 . . ?
O3 C41 C38 118.2(11) . . ?
O3 C41 C42 121.7(12) . . ?
C42 C41 C38 120.1(10) . . ?
C43 C42 C41 123.0(11) . . ?
C47 C42 C41 117.5(14) . . ?
C47 C42 C43 119.5(14) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.6(15) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 120.7 . . ?
C45 C44 C43 119(2) . . ?
C45 C44 H44 120.7 . . ?
C44 C45 H45 118.0 . . ?
C44 C45 C46 124(2) . . ?
C46 C45 H45 118.0 . . ?
C45 C46 H46 120.6 . . ?
C45 C46 C47 118.8(18) . . ?
C47 C46 H46 120.6 . . ?
C42 C47 C46 117.4(18) . . ?
C42 C47 H47 121.3 . . ?
C46 C47 H47 121.3 . . ?
C49 C48 C39 123.4(10) . . ?
C49 C48 C53 116.0(10) . . ?
C53 C48 C39 120.6(9) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 C48 121.7(11) . . ?
C50 C49 H49 119.1 . . ?
C49 C50 H50 120.9 . . ?
C49 C50 C51 118.1(10) . . ?
C51 C50 H50 120.9 . . ?
C50 C51 Cl2 118.8(8) . . ?
C52 C51 Cl2 118.3(10) . . ?
C52 C51 C50 122.9(11) . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.3(12) . . ?
C53 C52 H52 120.3 . . ?
C48 C53 H53 119.1 . . ?
C52 C53 C48 121.9(11) . . ?
C52 C53 H53 119.1 . . ?
O4 C54 C40 120.1(10) . . ?
O4 C54 C55 120.5(12) . . ?
C55 C54 C40 119.4(9) . . ?
C56 C55 C54 124.7(12) . . ?
C56 C55 C60 118.2(12) . . ?
C60 C55 C54 116.9(11) . . ?
C55 C56 H56 119.9 . . ?
C55 C56 C57 120.3(17) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 119.5 . . ?
C58 C57 C56 121.0(16) . . ?
C58 C57 H57 119.5 . . ?
C57 C58 H58 119.7 . . ?
C57 C58 C59 120.6(15) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 120.5 . . ?
C58 C59 C60 118.9(17) . . ?
C60 C59 H59 120.5 . . ?
C55 C60 H60 119.6 . . ?
C59 C60 C55 120.7(14) . . ?
C59 C60 H60 119.6 . . ?

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 C21 C22 C23 -178.8(10) . . . . ?
Cl2 C51 C52 C53 -178.2(12) . . . . ?
S1 C1 C8 C9 161.2(8) . . . . ?
S1 C1 C8 C11 -81.7(11) . . . . ?
S1 C2 C3 C4 179.5(11) . . . . ?
S1 C2 C7 N1 0.7(13) . . . . ?
S1 C2 C7 C6 178.5(9) . . . . ?
S2 C31 C38 C39 160.1(8) . . . . ?
S2 C31 C38 C41 -77.3(11) . . . . ?
S2 C32 C33 C34 -177.7(11) . . . . ?
S2 C32 C37 N2 -6.2(12) . . . . ?
S2 C32 C37 C36 179.7(8) . . . . ?
O1 C11 C12 C13 -2.8(19) . . . . ?
O1 C11 C12 C17 -178.5(12) . . . . ?
O2 C24 C25 C26 -157.1(13) . . . . ?
O2 C24 C25 C30 20.7(19) . . . . ?
O3 C41 C42 C43 175.1(13) . . . . ?
O3 C41 C42 C47 -4.0(19) . . . . ?
O4 C54 C55 C56 -161.2(14) . . . . ?
O4 C54 C55 C60 22.8(19) . . . . ?
N1 C1 C8 C9 41.2(11) . . . . ?
N1 C1 C8 C11 158.2(9) . . . . ?
N1 C10 C24 O2 10.9(19) . . . . ?
N1 C10 C24 C25 -175.3(10) . . . . ?
N2 C31 C38 C39 44.0(10) . . . . ?
N2 C31 C38 C41 166.7(9) . . . . ?
N2 C40 C54 O4 9.1(16) . . . . ?
N2 C40 C54 C55 -168.3(10) . . . . ?
C1 S1 C2 C3 176.7(13) . . . . ?
C1 S1 C2 C7 -8.8(10) . . . . ?
C1 N1 C7 C2 11.3(14) . . . . ?
C1 N1 C7 C6 -166.2(12) . . . . ?
C1 N1 C10 C9 -1.4(12) . . . . ?
C1 N1 C10 C24 -121.6(11) . . . . ?
C1 C8 C9 C10 -39.6(10) . . . . ?
C1 C8 C9 C18 -167.7(9) . . . . ?
C1 C8 C11 O1 -43.4(14) . . . . ?
C1 C8 C11 C12 130.7(11) . . . . ?
C2 S1 C1 N1 14.0(10) . . . . ?
C2 S1 C1 C8 -107.0(10) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C3 C2 C7 N1 175.7(11) . . . . ?
C3 C2 C7 C6 -6.5(17) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 C7 -1.7(18) . . . . ?
C5 C6 C7 N1 -177.8(11) . . . . ?
C5 C6 C7 C2 4.7(17) . . . . ?
C7 N1 C1 S1 -16.9(13) . . . . ?
C7 N1 C1 C8 112.1(10) . . . . ?
C7 N1 C10 C9 -136.7(10) . . . . ?
C7 N1 C10 C24 103.0(13) . . . . ?
C7 C2 C3 C4 5(2) . . . . ?
C8 C9 C10 N1 25.6(10) . . . . ?
C8 C9 C10 C24 144.7(10) . . . . ?
C8 C9 C18 C19 54.4(14) . . . . ?
C8 C9 C18 C23 -123.9(11) . . . . ?
C8 C11 C12 C13 -176.7(15) . . . . ?
C8 C11 C12 C17 7.5(16) . . . . ?
C9 C8 C11 O1 69.1(13) . . . . ?
C9 C8 C11 C12 -116.8(10) . . . . ?
C9 C10 C24 O2 -105.1(15) . . . . ?
C9 C10 C24 C25 68.7(14) . . . . ?
C9 C18 C19 C20 -177.1(10) . . . . ?
C9 C18 C23 C22 178.4(11) . . . . ?
C10 N1 C1 S1 -154.5(8) . . . . ?
C10 N1 C1 C8 -25.5(12) . . . . ?
C10 N1 C7 C2 143.5(10) . . . . ?
C10 N1 C7 C6 -34.0(18) . . . . ?
C10 C9 C18 C19 -64.9(14) . . . . ?
C10 C9 C18 C23 116.8(11) . . . . ?
C10 C24 C25 C26 28.9(18) . . . . ?
C10 C24 C25 C30 -153.3(12) . . . . ?
C11 C8 C9 C10 -162.1(9) . . . . ?
C11 C8 C9 C18 69.8(12) . . . . ?
C11 C12 C13 C14 -176.5(19) . . . . ?
C11 C12 C17 C16 179.8(12) . . . . ?
C12 C13 C14 C15 1(4) . . . . ?
C13 C12 C17 C16 4(2) . . . . ?
C13 C14 C15 C16 -4(4) . . . . ?
C14 C15 C16 C17 8(3) . . . . ?
C15 C16 C17 C12 -8(2) . . . . ?
C17 C12 C13 C14 0(3) . . . . ?
C18 C9 C10 N1 152.1(9) . . . . ?
C18 C9 C10 C24 -88.8(12) . . . . ?
C18 C19 C20 C21 0.1(18) . . . . ?
C19 C18 C23 C22 0.0(18) . . . . ?
C19 C20 C21 Cl1 180.0(9) . . . . ?
C19 C20 C21 C22 -2.9(19) . . . . ?
C20 C21 C22 C23 4(2) . . . . ?
C21 C22 C23 C18 -2(2) . . . . ?
C23 C18 C19 C20 1.3(17) . . . . ?
C24 C25 C26 C27 179.9(12) . . . . ?
C24 C25 C30 C29 177.9(14) . . . . ?
C25 C26 C27 C28 -1(2) . . . . ?
C26 C25 C30 C29 -4(2) . . . . ?
C26 C27 C28 C29 1(3) . . . . ?
C27 C28 C29 C30 -4(3) . . . . ?
C28 C29 C30 C25 5(3) . . . . ?
C30 C25 C26 C27 2(2) . . . . ?
C31 S2 C32 C33 172.9(12) . . . . ?
C31 S2 C32 C37 -5.0(9) . . . . ?
C31 N2 C37 C32 17.9(12) . . . . ?
C31 N2 C37 C36 -168.5(10) . . . . ?
C31 N2 C40 C39 1.0(11) . . . . ?
C31 N2 C40 C54 -119.0(10) . . . . ?
C31 C38 C39 C40 -42.0(9) . . . . ?
C31 C38 C39 C48 -169.3(9) . . . . ?
C31 C38 C41 O3 -69.7(15) . . . . ?
C31 C38 C41 C42 108.6(12) . . . . ?
C32 S2 C31 N2 13.5(8) . . . . ?
C32 S2 C31 C38 -102.5(10) . . . . ?
C32 C33 C34 C35 -1(2) . . . . ?
C33 C32 C37 N2 175.8(11) . . . . ?
C33 C32 C37 C36 1.6(17) . . . . ?
C33 C34 C35 C36 -1(2) . . . . ?
C34 C35 C36 C37 2(2) . . . . ?
C35 C36 C37 N2 -176.0(11) . . . . ?
C35 C36 C37 C32 -2.7(16) . . . . ?
C37 N2 C31 S2 -19.9(10) . . . . ?
C37 N2 C31 C38 106.5(10) . . . . ?
C37 N2 C40 C39 -131.8(10) . . . . ?
C37 N2 C40 C54 108.1(12) . . . . ?
C37 C32 C33 C34 0(2) . . . . ?
C38 C39 C40 N2 25.0(10) . . . . ?
C38 C39 C40 C54 144.9(8) . . . . ?
C38 C39 C48 C49 54.3(15) . . . . ?
C38 C39 C48 C53 -123.8(12) . . . . ?
C38 C41 C42 C43 -3.1(17) . . . . ?
C38 C41 C42 C47 177.8(11) . . . . ?
C39 C38 C41 O3 45.7(17) . . . . ?
C39 C38 C41 C42 -136.0(10) . . . . ?
C39 C40 C54 O4 -106.8(13) . . . . ?
C39 C40 C54 C55 75.8(13) . . . . ?
C39 C48 C49 C50 -176.8(12) . . . . ?
C39 C48 C53 C52 176.8(13) . . . . ?
C40 N2 C31 S2 -155.0(7) . . . . ?
C40 N2 C31 C38 -28.6(12) . . . . ?
C40 N2 C37 C32 148.3(10) . . . . ?
C40 N2 C37 C36 -38.1(15) . . . . ?
C40 C39 C48 C49 -63.5(15) . . . . ?
C40 C39 C48 C53 118.4(12) . . . . ?
C40 C54 C55 C56 16.1(19) . . . . ?
C40 C54 C55 C60 -159.9(11) . . . . ?
C41 C38 C39 C40 -164.1(9) . . . . ?
C41 C38 C39 C48 68.5(12) . . . . ?
C41 C42 C43 C44 -177.2(14) . . . . ?
C41 C42 C47 C46 178.5(15) . . . . ?
C42 C43 C44 C45 -2(2) . . . . ?
C43 C42 C47 C46 -1(2) . . . . ?
C43 C44 C45 C46 2(4) . . . . ?
C44 C45 C46 C47 -1(4) . . . . ?
C45 C46 C47 C42 0(3) . . . . ?
C47 C42 C43 C44 2.0(19) . . . . ?
C48 C39 C40 N2 149.9(9) . . . . ?
C48 C39 C40 C54 -90.2(11) . . . . ?
C48 C49 C50 C51 1(2) . . . . ?
C49 C48 C53 C52 -1(2) . . . . ?
C49 C50 C51 Cl2 178.2(10) . . . . ?
C49 C50 C51 C52 -4(2) . . . . ?
C50 C51 C52 C53 4(2) . . . . ?
C51 C52 C53 C48 -1(2) . . . . ?
C53 C48 C49 C50 1.4(19) . . . . ?
C54 C55 C56 C57 179.8(16) . . . . ?
C54 C55 C60 C59 176.3(14) . . . . ?
C55 C56 C57 C58 6(3) . . . . ?
C56 C55 C60 C59 0(2) . . . . ?
C56 C57 C58 C59 -3(3) . . . . ?
C57 C58 C59 C60 -1(3) . . . . ?
C58 C59 C60 C55 3(3) . . . . ?
C60 C55 C56 C57 -4(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_fxm-zxy-2-139k_sq
_database_code_depnum_ccdc_archive 'CCDC 1813072'
_audit_update_record             
;
2017-12-22 deposited with the CCDC.
2018-05-28 downloaded from the CCDC.
;
_audit_creation_date             2017-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C F3 O3 S), C25 H48 Mg N4 O6, C4 H8 O2'
_chemical_formula_sum            'C31 H56 F6 Mg N4 O14 S2'
_chemical_formula_weight         911.22
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.2007(2)
_cell_length_b                   9.2791(4)
_cell_length_c                   14.2370(5)
_cell_angle_alpha                97.598(3)
_cell_angle_beta                 91.193(3)
_cell_angle_gamma                97.349(3)
_cell_volume                     1194.03(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10018
_cell_measurement_temperature    139
_cell_measurement_theta_max      72.0910
_cell_measurement_theta_min      4.8510
_shelx_estimated_absorpt_T_max   0.706
_shelx_estimated_absorpt_T_min   0.487
_exptl_absorpt_coefficient_mu    1.868
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24144
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.827
_diffrn_reflns_theta_min         4.850
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      139
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -45.00   -3.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       10.0000  127.0000  141.5279 42

#__ type_ start__ end____ width___ exp.time_
  2 omega  -39.00   -6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0000  131.0000 -155.6515 33

#__ type_ start__ end____ width___ exp.time_
  3 omega  -35.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -19.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -99.0000  -60.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000   60.0000 67

#__ type_ start__ end____ width___ exp.time_
  6 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega   17.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   38.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
  9 omega   23.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000 -120.0000 67

#__ type_ start__ end____ width___ exp.time_
 10 omega  -33.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -38.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
 11 omega    8.00   40.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   83.0000 -177.5651 32

#__ type_ start__ end____ width___ exp.time_
 12 omega    5.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   89.0000   28.3164 28

#__ type_ start__ end____ width___ exp.time_
 13 omega    6.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   86.0000  -23.0508 29

#__ type_ start__ end____ width___ exp.time_
 14 omega   14.00   46.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   80.0000   98.7013 32

#__ type_ start__ end____ width___ exp.time_
 15 omega   16.00   45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   82.0000  -99.6522 29

#__ type_ start__ end____ width___ exp.time_
 16 omega   23.00   49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000   46.4366 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   25.00  117.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   74.0000  -86.0693 92

#__ type_ start__ end____ width___ exp.time_
 18 omega   23.00   49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000  -16.1605 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   23.00   49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000 -139.2245 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   23.00  118.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   77.0000  174.3041 95

#__ type_ start__ end____ width___ exp.time_
 21 omega   23.00   49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000  109.4089 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   28.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   75.0000   64.2131 93

#__ type_ start__ end____ width___ exp.time_
 23 omega   32.00  125.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  130.3532 93

#__ type_ start__ end____ width___ exp.time_
 24 omega   31.00  126.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000  -60.5496 95

#__ type_ start__ end____ width___ exp.time_
 25 omega   44.00  131.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   42.0000 -167.9255 87

#__ type_ start__ end____ width___ exp.time_
 26 omega   40.00  129.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   69.0000  -13.6609 89

#__ type_ start__ end____ width___ exp.time_
 27 omega   52.00  137.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   61.0000   77.4451 85

#__ type_ start__ end____ width___ exp.time_
 28 omega   70.00  157.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -       90.0000   64.0000  -17.8398 87

#__ type_ start__ end____ width___ exp.time_
 29 omega   81.00  176.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
 30 omega   90.00  175.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
 31 omega   90.00  175.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -150.0000 85

#__ type_ start__ end____ width___ exp.time_
 32 omega   90.00  175.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
 33 omega   90.00  175.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   90.0000 85

#__ type_ start__ end____ width___ exp.time_
 34 omega   90.00  175.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
 35 omega   81.00  176.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
 36 omega   90.00  175.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
 37 omega   38.00  116.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 78

#__ type_ start__ end____ width___ exp.time_
 38 omega   81.00  176.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 39 omega   90.00  175.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -120.0000 85

#__ type_ start__ end____ width___ exp.time_
 40 omega   41.00  126.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
 41 omega   81.00  176.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 42 omega   81.00  176.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 43 omega   81.00  176.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 44 omega   40.00   98.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
 45 omega  100.00  178.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 46 omega   38.00  116.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 78

#__ type_ start__ end____ width___ exp.time_
 47 omega   81.00  176.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
 48 omega   81.00  176.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 49 omega   90.00  131.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
 50 omega   74.00  101.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 51 omega  122.00  176.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 54

#__ type_ start__ end____ width___ exp.time_
 52 omega   90.00  123.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  120.0000 33

#__ type_ start__ end____ width___ exp.time_
 53 omega  129.00  156.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 54 omega   81.00  108.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 55 omega  122.00  174.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
 56 omega   82.00  116.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
 57 omega  139.00  170.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 31

#__ type_ start__ end____ width___ exp.time_
 58 omega   81.00  108.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 59 omega   82.00  107.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 60 omega   55.00  111.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 56

#__ type_ start__ end____ width___ exp.time_
 61 omega   90.00  161.00   1.0000    3.8300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  150.0000 71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0354182000
_diffrn_orient_matrix_UB_12      0.0792048000
_diffrn_orient_matrix_UB_13      0.0972238000
_diffrn_orient_matrix_UB_21      0.1586535000
_diffrn_orient_matrix_UB_22      -0.0018950000
_diffrn_orient_matrix_UB_23      0.0361267000
_diffrn_orient_matrix_UB_31      0.0460326000
_diffrn_orient_matrix_UB_32      0.1492446000
_diffrn_orient_matrix_UB_33      -0.0343132000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.819
_reflns_Friedel_fraction_max     0.790
_reflns_number_gt                7886
_reflns_number_total             8450
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 3083 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         8450
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.023
_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)+(0.1344P)²+0.0891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1745
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O005-H00B
 0.85 with sigma of 0.02
 O00B-H00D
 0.85 with sigma of 0.02
3.a Rotating group:
 O005(H00A), O00B(H00C)
3.b Ternary CH refined with riding coordinates:
 C00T(H00T), C00Z(H00Z), C013(H013), C01H(H01W)
3.c Secondary CH2 refined with riding coordinates:
 C00V(H00E,H00F), C00W(H00G,H00H), C00Y(H00I,H00J), C010(H01A,H01B), C012(H01C,
 H01D), C015(H01E,H01F), C016(H01G,H01H), C017(H2AA,H), C018(H01I,H01J),
 C019(H01K,H01L), C01A(H01M,H01N), C01C(H01O,H01P), C01D(H01Q,H01R), C01E(H01S,
 H01T), C01F(H01U,H01V), C01J(H01X,H01Y), C01N(H01Z,HC), C01O(H01,HD),
 C01Q(H0AA,HG), C01R(H1AA,HH)
3.d Aromatic/amide H refined with riding coordinates:
 N00M(H00M), N00R(H00R)
3.e Idealised Me refined as rotating group:
 C01K(H3AA,HA,HB), C01P(H4AA,HE,HF)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.86157(12) 0.65597(14) 0.26694(8) 0.0312(3) Uani 1 1 d . . . . .
S002 S 0.80388(13) 0.86081(14) 0.75680(9) 0.0338(3) Uani 1 1 d . . . . .
Mg03 Mg 0.48481(15) 0.40788(17) 0.51192(11) 0.0230(3) Uani 1 1 d . . . . .
O004 O 0.2827(3) 0.4066(4) 0.5661(2) 0.0244(7) Uani 1 1 d . . . . .
O005 O 0.6861(3) 0.4422(4) 0.4503(3) 0.0289(7) Uani 1 1 d D . . . .
H00A H 0.7042 0.5323 0.4352 0.043 Uiso 1 1 d GR . . . .
O006 O 0.5713(4) 0.3550(4) 0.6350(2) 0.0286(7) Uani 1 1 d . . . . .
F007 F 0.7269(5) 0.8193(5) 0.1675(3) 0.0609(11) Uani 1 1 d . . . . .
O008 O 0.3906(4) 0.4535(4) 0.3879(2) 0.0291(7) Uani 1 1 d . . . . .
O009 O 0.4673(3) 0.1892(4) 0.4618(2) 0.0248(7) Uani 1 1 d . . . . .
O00A O 0.3597(4) 0.7927(4) 0.6904(2) 0.0337(8) Uani 1 1 d . . . . .
O00B O 0.5332(4) 0.6261(4) 0.5720(2) 0.0292(7) Uani 1 1 d D . . . .
H00C H 0.6165 0.6404 0.6041 0.044 Uiso 1 1 d GR . . . .
O00C O 0.6788(5) 0.9353(5) 0.7791(3) 0.0410(9) Uani 1 1 d . . . . .
F00E F 0.6922(5) 0.5909(6) 0.1142(3) 0.0671(13) Uani 1 1 d . . . . .
O00F O 0.9642(5) 0.7805(5) 0.3012(3) 0.0473(10) Uani 1 1 d . . . . .
F00G F 0.8986(6) 0.7197(8) 0.0954(3) 0.0790(17) Uani 1 1 d . . . . .
O00H O 0.3292(5) 0.8541(6) 0.8449(3) 0.0470(11) Uani 1 1 d . . . . .
F00I F 0.8961(7) 0.9369(6) 0.9329(3) 0.0799(17) Uani 1 1 d . . . . .
N00J N 0.1549(4) 0.3652(5) 0.5099(3) 0.0251(8) Uani 1 1 d . . . . .
O00K O 0.9281(5) 0.9515(6) 0.7264(4) 0.0491(11) Uani 1 1 d . . . . .
O00L O 0.7688(5) 0.7191(5) 0.7016(3) 0.0462(11) Uani 1 1 d . . . . .
N00M N 0.6604(5) 0.2268(5) 0.7413(3) 0.0295(9) Uani 1 1 d . . . . .
H00M H 0.6697 0.1390 0.7557 0.035 Uiso 1 1 calc R . . . .
O00N O 0.9237(5) 0.5226(5) 0.2398(3) 0.0433(10) Uani 1 1 d . . . . .
O00O O 0.7305(5) 0.6362(5) 0.3199(3) 0.0467(11) Uani 1 1 d . . . . .
F00P F 0.9811(6) 0.7490(7) 0.8635(5) 0.0847(18) Uani 1 1 d . . . . .
N00Q N 0.4455(4) 0.0836(5) 0.5208(3) 0.0237(8) Uani 1 1 d . . . . .
N00R N 0.2243(5) 0.5007(6) 0.2820(3) 0.0358(10) Uani 1 1 d . . . . .
H00R H 0.1303 0.5006 0.2692 0.043 Uiso 1 1 calc R . . . .
F00S F 0.7589(7) 0.7294(6) 0.9056(4) 0.0810(17) Uani 1 1 d . . . . .
C00T C 0.1414(5) 0.4710(6) 0.4374(3) 0.0269(10) Uani 1 1 d . . . . .
H00T H 0.0453 0.4411 0.4015 0.032 Uiso 1 1 calc R . . . .
C00U C 0.2633(5) 0.4702(6) 0.3664(3) 0.0256(9) Uani 1 1 d . . . . .
C00V C 0.0256(6) 0.5280(7) 0.6257(4) 0.0352(11) Uani 1 1 d . . . . .
H00E H -0.0613 0.5293 0.6655 0.042 Uiso 1 1 calc R . . . .
H00F H 0.1143 0.5555 0.6680 0.042 Uiso 1 1 calc R . . . .
C00W C 0.1502(5) 0.2120(6) 0.4574(3) 0.0281(10) Uani 1 1 d . . . . .
H00G H 0.2297 0.2129 0.4116 0.034 Uiso 1 1 calc R . . . .
H00H H 0.0561 0.1870 0.4203 0.034 Uiso 1 1 calc R . . . .
C00X C 0.5985(5) 0.2364(5) 0.6577(3) 0.0232(9) Uani 1 1 d . . . . .
C00Y C 0.4324(5) -0.0653(6) 0.4607(4) 0.0289(10) Uani 1 1 d . . . . .
H00I H 0.4135 -0.1427 0.5022 0.035 Uiso 1 1 calc R . . . .
H00J H 0.3475 -0.0752 0.4153 0.035 Uiso 1 1 calc R . . . .
C00Z C 0.7143(6) 0.3544(6) 0.8111(4) 0.0335(11) Uani 1 1 d . . . . .
H00Z H 0.7165 0.4468 0.7818 0.040 Uiso 1 1 calc R . . . .
C010 C 0.0271(5) 0.3749(6) 0.5737(4) 0.0310(10) Uani 1 1 d . . . . .
H01A H 0.0315 0.3056 0.6206 0.037 Uiso 1 1 calc R . . . .
H01B H -0.0654 0.3450 0.5352 0.037 Uiso 1 1 calc R . . . .
C012 C 0.1657(5) 0.0896(6) 0.5181(4) 0.0306(10) Uani 1 1 d . . . . .
H01C H 0.1510 -0.0047 0.4754 0.037 Uiso 1 1 calc R . . . .
H01D H 0.0841 0.0877 0.5624 0.037 Uiso 1 1 calc R . . . .
C013 C 0.5751(5) 0.0920(5) 0.5913(3) 0.0234(9) Uani 1 1 d . . . . .
H013 H 0.5561 0.0098 0.6302 0.028 Uiso 1 1 calc R . . . .
C014 C 0.3614(6) 0.7664(7) 0.7711(4) 0.0394(12) Uani 1 1 d . . . . .
C015 C 0.7039(5) -0.0703(6) 0.4721(3) 0.0299(10) Uani 1 1 d . . . . .
H01E H 0.7925 -0.0730 0.4340 0.036 Uiso 1 1 calc R . . . .
H01F H 0.6978 -0.1525 0.5103 0.036 Uiso 1 1 calc R . . . .
C016 C 0.5684(5) -0.0881(6) 0.4064(3) 0.0298(10) Uani 1 1 d . . . . .
H01G H 0.5827 -0.0163 0.3607 0.036 Uiso 1 1 calc R . . . .
H01H H 0.5553 -0.1877 0.3699 0.036 Uiso 1 1 calc R . . . .
C017 C 0.2916(7) 0.9952(8) 0.8261(5) 0.0489(16) Uani 1 1 d . . . . .
H2AA H 0.2029 0.9811 0.7836 0.059 Uiso 1 1 calc R . . . .
H H 0.3731 1.0482 0.7948 0.059 Uiso 1 1 calc R . . . .
C018 C 0.7159(5) 0.0755(6) 0.5381(3) 0.0269(9) Uani 1 1 d . . . . .
H01I H 0.7988 0.0809 0.5845 0.032 Uiso 1 1 calc R . . . .
H01J H 0.7368 0.1575 0.5004 0.032 Uiso 1 1 calc R . . . .
C019 C 0.6195(7) 0.3606(7) 0.8975(4) 0.0428(13) Uani 1 1 d . . . . .
H01K H 0.6232 0.4626 0.9293 0.051 Uiso 1 1 calc R . . . .
H01L H 0.5163 0.3208 0.8794 0.051 Uiso 1 1 calc R . . . .
C01A C 0.3086(5) 0.0943(6) 0.5770(3) 0.0257(9) Uani 1 1 d . . . . .
H01M H 0.3233 0.1870 0.6214 0.031 Uiso 1 1 calc R . . . .
H01N H 0.2967 0.0126 0.6157 0.031 Uiso 1 1 calc R . . . .
C01B C 0.7913(6) 0.6985(8) 0.1538(4) 0.0414(14) Uani 1 1 d . . . . .
C01C C 0.0213(5) 0.6386(7) 0.5570(4) 0.0360(12) Uani 1 1 d . . . . .
H01O H 0.0320 0.7387 0.5927 0.043 Uiso 1 1 calc R . . . .
H01P H -0.0748 0.6209 0.5219 0.043 Uiso 1 1 calc R . . . .
C01D C 0.3239(8) 0.6906(8) 0.1854(5) 0.0468(14) Uani 1 1 d . . . . .
H01Q H 0.2423 0.7347 0.2172 0.056 Uiso 1 1 calc R . . . .
H01R H 0.4171 0.7530 0.2070 0.056 Uiso 1 1 calc R . . . .
C01E C 0.1437(5) 0.6275(6) 0.4870(4) 0.0291(10) Uani 1 1 d . . . . .
H01S H 0.2395 0.6600 0.5211 0.035 Uiso 1 1 calc R . . . .
H01T H 0.1324 0.6937 0.4389 0.035 Uiso 1 1 calc R . . . .
C01F C 0.8686(7) 0.3396(8) 0.8507(5) 0.0446(14) Uani 1 1 d . . . . .
H01U H 0.9089 0.2571 0.8133 0.053 Uiso 1 1 calc R . . . .
H01V H 0.9363 0.4308 0.8482 0.053 Uiso 1 1 calc R . . . .
C01H C 0.3269(8) 0.5344(8) 0.2089(4) 0.0456(15) Uani 1 1 d . . . . .
H01W H 0.4283 0.5239 0.2313 0.055 Uiso 1 1 calc R . . . .
C01I C 0.8622(9) 0.8177(8) 0.8715(5) 0.0532(18) Uani 1 1 d . . . . .
C01J C 0.8499(11) 0.3117(11) 0.9510(6) 0.069(2) Uani 1 1 d . . . . .
H01X H 0.8849 0.4015 0.9954 0.083 Uiso 1 1 calc R . . . .
H01Y H 0.9065 0.2326 0.9650 0.083 Uiso 1 1 calc R . . . .
C01K C 0.3975(10) 0.6219(10) 0.7960(6) 0.062(2) Uani 1 1 d . . . . .
H3AA H 0.4143 0.5579 0.7379 0.093 Uiso 1 1 calc GR . . . .
HA H 0.3155 0.5751 0.8289 0.093 Uiso 1 1 calc GR . . . .
HB H 0.4861 0.6386 0.8375 0.093 Uiso 1 1 calc GR . . . .
C01N C 0.3031(13) 0.6788(12) 0.0803(6) 0.076(3) Uani 1 1 d . . . . .
H01Z H 0.2332 0.7446 0.0632 0.092 Uiso 1 1 calc R . . . .
HC H 0.3976 0.7049 0.0507 0.092 Uiso 1 1 calc R . . . .
C01O C 0.6860(11) 0.2661(9) 0.9615(5) 0.062(2) Uani 1 1 d . . . . .
H01 H 0.6573 0.1604 0.9394 0.074 Uiso 1 1 calc R . . . .
HD H 0.6574 0.2886 1.0280 0.074 Uiso 1 1 calc R . . . .
C01P C 0.2638(11) 1.0815(13) 0.9189(6) 0.080(3) Uani 1 1 d . . . . .
H4AA H 0.2210 1.1693 0.9074 0.121 Uiso 1 1 calc GR . . . .
HE H 0.3565 1.1106 0.9557 0.121 Uiso 1 1 calc GR . . . .
HF H 0.1956 1.0210 0.9544 0.121 Uiso 1 1 calc GR . . . .
C01Q C 0.2904(17) 0.4374(11) 0.1154(7) 0.093(4) Uani 1 1 d . . . . .
H0AA H 0.3774 0.3924 0.0928 0.112 Uiso 1 1 calc R . . . .
HG H 0.2105 0.3579 0.1228 0.112 Uiso 1 1 calc R . . . .
C01R C 0.246(2) 0.5272(17) 0.0497(7) 0.129(6) Uani 1 1 d . . . . .
H1AA H 0.1372 0.5168 0.0447 0.154 Uiso 1 1 calc R . . . .
HH H 0.2818 0.4954 -0.0137 0.154 Uiso 1 1 calc R . . . .
H00D H 0.476(11) 0.679(11) 0.602(7) 0.08(3) Uiso 1 1 d D . . . .
H00B H 0.713(6) 0.363(4) 0.428(4) 0.011(11) Uiso 1 1 d 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
S001 O00F 1.420(5) . ?
S001 O00N 1.439(4) . ?
S001 O00O 1.440(4) . ?
S001 C01B 1.832(6) . ?
S002 O00C 1.437(4) . ?
S002 O00K 1.440(5) . ?
S002 O00L 1.435(5) . ?
S002 C01I 1.817(7) . ?
Mg03 O004 2.027(3) . ?
Mg03 O005 2.071(4) . ?
Mg03 O006 2.053(4) . ?
Mg03 O008 2.067(4) . ?
Mg03 O009 2.045(4) . ?
Mg03 O00B 2.080(4) . ?
O004 N00J 1.392(4) . ?
O005 H00A 0.8876 . ?
O005 H00B 0.83(3) . ?
O006 C00X 1.240(6) . ?
F007 C01B 1.327(8) . ?
O008 C00U 1.238(6) . ?
O009 N00Q 1.372(5) . ?
O00A C014 1.205(7) . ?
O00B H00C 0.8697 . ?
O00B H00D 0.85(3) . ?
F00E C01B 1.320(9) . ?
F00G C01B 1.316(8) . ?
O00H C014 1.304(8) . ?
O00H C017 1.453(10) . ?
F00I C01I 1.316(8) . ?
N00J C00T 1.528(6) . ?
N00J C00W 1.511(6) . ?
N00J C010 1.506(6) . ?
N00M H00M 0.8800 . ?
N00M C00X 1.328(6) . ?
N00M C00Z 1.467(6) . ?
F00P C01I 1.335(10) . ?
N00Q C00Y 1.515(6) . ?
N00Q C013 1.530(5) . ?
N00Q C01A 1.513(5) . ?
N00R H00R 0.8800 . ?
N00R C00U 1.323(7) . ?
N00R C01H 1.457(8) . ?
F00S C01I 1.318(10) . ?
C00T H00T 1.0000 . ?
C00T C00U 1.526(6) . ?
C00T C01E 1.526(7) . ?
C00V H00E 0.9900 . ?
C00V H00F 0.9900 . ?
C00V C010 1.515(8) . ?
C00V C01C 1.511(8) . ?
C00W H00G 0.9900 . ?
C00W H00H 0.9900 . ?
C00W C012 1.534(8) . ?
C00X C013 1.523(6) . ?
C00Y H00I 0.9900 . ?
C00Y H00J 0.9900 . ?
C00Y C016 1.508(7) . ?
C00Z H00Z 1.0000 . ?
C00Z C019 1.523(8) . ?
C00Z C01F 1.545(7) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C012 H01C 0.9900 . ?
C012 H01D 0.9900 . ?
C012 C01A 1.538(6) . ?
C013 H013 1.0000 . ?
C013 C018 1.528(6) . ?
C014 C01K 1.506(11) . ?
C015 H01E 0.9900 . ?
C015 H01F 0.9900 . ?
C015 C016 1.521(6) . ?
C015 C018 1.532(7) . ?
C016 H01G 0.9900 . ?
C016 H01H 0.9900 . ?
C017 H2AA 0.9900 . ?
C017 H 0.9900 . ?
C017 C01P 1.496(9) . ?
C018 H01I 0.9900 . ?
C018 H01J 0.9900 . ?
C019 H01K 0.9900 . ?
C019 H01L 0.9900 . ?
C019 C01O 1.516(10) . ?
C01A H01M 0.9900 . ?
C01A H01N 0.9900 . ?
C01C H01O 0.9900 . ?
C01C H01P 0.9900 . ?
C01C C01E 1.524(7) . ?
C01D H01Q 0.9900 . ?
C01D H01R 0.9900 . ?
C01D C01H 1.534(10) . ?
C01D C01N 1.493(11) . ?
C01E H01S 0.9900 . ?
C01E H01T 0.9900 . ?
C01F H01U 0.9900 . ?
C01F H01V 0.9900 . ?
C01F C01J 1.495(11) . ?
C01H H01W 1.0000 . ?
C01H C01Q 1.510(11) . ?
C01J H01X 0.9900 . ?
C01J H01Y 0.9900 . ?
C01J C01O 1.530(15) . ?
C01K H3AA 0.9800 . ?
C01K HA 0.9800 . ?
C01K HB 0.9800 . ?
C01N H01Z 0.9900 . ?
C01N HC 0.9900 . ?
C01N C01R 1.444(19) . ?
C01O H01 0.9900 . ?
C01O HD 0.9900 . ?
C01P H4AA 0.9800 . ?
C01P HE 0.9800 . ?
C01P HF 0.9800 . ?
C01Q H0AA 0.9900 . ?
C01Q HG 0.9900 . ?
C01Q C01R 1.421(17) . ?
C01R H1AA 0.9900 . ?
C01R HH 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00F S001 O00N 115.3(3) . . ?
O00F S001 O00O 115.7(3) . . ?
O00F S001 C01B 104.1(3) . . ?
O00N S001 O00O 113.8(3) . . ?
O00N S001 C01B 103.1(3) . . ?
O00O S001 C01B 102.5(3) . . ?
O00C S002 O00K 114.6(3) . . ?
O00C S002 C01I 102.8(3) . . ?
O00K S002 C01I 104.8(3) . . ?
O00L S002 O00C 114.1(3) . . ?
O00L S002 O00K 115.2(3) . . ?
O00L S002 C01I 103.2(3) . . ?
O004 Mg03 O005 170.63(17) . . ?
O004 Mg03 O006 91.78(15) . . ?
O004 Mg03 O008 86.68(14) . . ?
O004 Mg03 O009 97.32(15) . . ?
O004 Mg03 O00B 88.49(15) . . ?
O005 Mg03 O00B 84.74(15) . . ?
O006 Mg03 O005 94.30(15) . . ?
O006 Mg03 O008 177.52(17) . . ?
O006 Mg03 O00B 86.81(15) . . ?
O008 Mg03 O005 87.48(14) . . ?
O008 Mg03 O00B 95.09(16) . . ?
O009 Mg03 O005 90.16(15) . . ?
O009 Mg03 O006 86.52(14) . . ?
O009 Mg03 O008 91.74(15) . . ?
O009 Mg03 O00B 171.28(15) . . ?
N00J O004 Mg03 122.3(3) . . ?
Mg03 O005 H00A 111.6 . . ?
Mg03 O005 H00B 111(4) . . ?
H00A O005 H00B 133.0 . . ?
C00X O006 Mg03 131.7(3) . . ?
C00U O008 Mg03 131.8(3) . . ?
N00Q O009 Mg03 121.9(2) . . ?
Mg03 O00B H00C 110.7 . . ?
Mg03 O00B H00D 127(8) . . ?
H00C O00B H00D 107.1 . . ?
C014 O00H C017 115.9(5) . . ?
O004 N00J C00T 111.0(3) . . ?
O004 N00J C00W 111.5(3) . . ?
O004 N00J C010 107.6(3) . . ?
C00W N00J C00T 108.6(4) . . ?
C010 N00J C00T 107.3(4) . . ?
C010 N00J C00W 110.8(4) . . ?
C00X N00M H00M 118.2 . . ?
C00X N00M C00Z 123.6(4) . . ?
C00Z N00M H00M 118.2 . . ?
O009 N00Q C00Y 108.2(3) . . ?
O009 N00Q C013 111.9(3) . . ?
O009 N00Q C01A 112.4(4) . . ?
C00Y N00Q C013 107.1(3) . . ?
C01A N00Q C00Y 109.2(4) . . ?
C01A N00Q C013 107.9(3) . . ?
C00U N00R H00R 117.9 . . ?
C00U N00R C01H 124.2(5) . . ?
C01H N00R H00R 117.9 . . ?
N00J C00T H00T 108.3 . . ?
C00U C00T N00J 112.9(4) . . ?
C00U C00T H00T 108.3 . . ?
C00U C00T C01E 108.3(4) . . ?
C01E C00T N00J 110.7(4) . . ?
C01E C00T H00T 108.3 . . ?
O008 C00U N00R 122.8(4) . . ?
O008 C00U C00T 122.8(4) . . ?
N00R C00U C00T 114.1(4) . . ?
H00E C00V H00F 108.0 . . ?
C010 C00V H00E 109.4 . . ?
C010 C00V H00F 109.4 . . ?
C01C C00V H00E 109.4 . . ?
C01C C00V H00F 109.4 . . ?
C01C C00V C010 111.1(4) . . ?
N00J C00W H00G 108.2 . . ?
N00J C00W H00H 108.2 . . ?
N00J C00W C012 116.5(4) . . ?
H00G C00W H00H 107.3 . . ?
C012 C00W H00G 108.2 . . ?
C012 C00W H00H 108.2 . . ?
O006 C00X N00M 122.2(4) . . ?
O006 C00X C013 123.9(4) . . ?
N00M C00X C013 113.8(4) . . ?
N00Q C00Y H00I 109.1 . . ?
N00Q C00Y H00J 109.1 . . ?
H00I C00Y H00J 107.8 . . ?
C016 C00Y N00Q 112.6(4) . . ?
C016 C00Y H00I 109.1 . . ?
C016 C00Y H00J 109.1 . . ?
N00M C00Z H00Z 110.4 . . ?
N00M C00Z C019 110.7(5) . . ?
N00M C00Z C01F 110.4(5) . . ?
C019 C00Z H00Z 110.4 . . ?
C019 C00Z C01F 104.4(5) . . ?
C01F C00Z H00Z 110.4 . . ?
N00J C010 C00V 112.4(4) . . ?
N00J C010 H01A 109.1 . . ?
N00J C010 H01B 109.1 . . ?
C00V C010 H01A 109.1 . . ?
C00V C010 H01B 109.1 . . ?
H01A C010 H01B 107.8 . . ?
C00W C012 H01C 107.5 . . ?
C00W C012 H01D 107.5 . . ?
C00W C012 C01A 119.1(4) . . ?
H01C C012 H01D 107.0 . . ?
C01A C012 H01C 107.5 . . ?
C01A C012 H01D 107.5 . . ?
N00Q C013 H013 108.7 . . ?
C00X C013 N00Q 112.4(4) . . ?
C00X C013 H013 108.7 . . ?
C00X C013 C018 108.3(4) . . ?
C018 C013 N00Q 110.1(3) . . ?
C018 C013 H013 108.7 . . ?
O00A C014 O00H 125.3(6) . . ?
O00A C014 C01K 121.9(6) . . ?
O00H C014 C01K 112.7(6) . . ?
H01E C015 H01F 108.1 . . ?
C016 C015 H01E 109.6 . . ?
C016 C015 H01F 109.6 . . ?
C016 C015 C018 110.3(4) . . ?
C018 C015 H01E 109.6 . . ?
C018 C015 H01F 109.6 . . ?
C00Y C016 C015 111.7(4) . . ?
C00Y C016 H01G 109.3 . . ?
C00Y C016 H01H 109.3 . . ?
C015 C016 H01G 109.3 . . ?
C015 C016 H01H 109.3 . . ?
H01G C016 H01H 107.9 . . ?
O00H C017 H2AA 110.1 . . ?
O00H C017 H 110.1 . . ?
O00H C017 C01P 108.0(8) . . ?
H2AA C017 H 108.4 . . ?
C01P C017 H2AA 110.1 . . ?
C01P C017 H 110.1 . . ?
C013 C018 C015 111.7(4) . . ?
C013 C018 H01I 109.3 . . ?
C013 C018 H01J 109.3 . . ?
C015 C018 H01I 109.3 . . ?
C015 C018 H01J 109.3 . . ?
H01I C018 H01J 107.9 . . ?
C00Z C019 H01K 110.9 . . ?
C00Z C019 H01L 110.9 . . ?
H01K C019 H01L 108.9 . . ?
C01O C019 C00Z 104.4(5) . . ?
C01O C019 H01K 110.9 . . ?
C01O C019 H01L 110.9 . . ?
N00Q C01A C012 115.6(4) . . ?
N00Q C01A H01M 108.4 . . ?
N00Q C01A H01N 108.4 . . ?
C012 C01A H01M 108.4 . . ?
C012 C01A H01N 108.4 . . ?
H01M C01A H01N 107.4 . . ?
F007 C01B S001 110.3(4) . . ?
F00E C01B S001 110.5(5) . . ?
F00E C01B F007 107.5(5) . . ?
F00G C01B S001 110.7(4) . . ?
F00G C01B F007 108.3(6) . . ?
F00G C01B F00E 109.4(6) . . ?
C00V C01C H01O 109.5 . . ?
C00V C01C H01P 109.5 . . ?
C00V C01C C01E 110.9(4) . . ?
H01O C01C H01P 108.0 . . ?
C01E C01C H01O 109.5 . . ?
C01E C01C H01P 109.5 . . ?
H01Q C01D H01R 108.6 . . ?
C01H C01D H01Q 110.4 . . ?
C01H C01D H01R 110.4 . . ?
C01N C01D H01Q 110.4 . . ?
C01N C01D H01R 110.4 . . ?
C01N C01D C01H 106.8(7) . . ?
C00T C01E H01S 109.3 . . ?
C00T C01E H01T 109.3 . . ?
C01C C01E C00T 111.5(4) . . ?
C01C C01E H01S 109.3 . . ?
C01C C01E H01T 109.3 . . ?
H01S C01E H01T 108.0 . . ?
C00Z C01F H01U 110.5 . . ?
C00Z C01F H01V 110.5 . . ?
H01U C01F H01V 108.7 . . ?
C01J C01F C00Z 106.3(6) . . ?
C01J C01F H01U 110.5 . . ?
C01J C01F H01V 110.5 . . ?
N00R C01H C01D 111.5(5) . . ?
N00R C01H H01W 109.2 . . ?
N00R C01H C01Q 112.9(7) . . ?
C01D C01H H01W 109.2 . . ?
C01Q C01H C01D 104.5(6) . . ?
C01Q C01H H01W 109.2 . . ?
F00I C01I S002 111.6(5) . . ?
F00I C01I F00P 107.3(6) . . ?
F00I C01I F00S 109.3(7) . . ?
F00P C01I S002 110.6(6) . . ?
F00S C01I S002 110.7(4) . . ?
F00S C01I F00P 107.2(6) . . ?
C01F C01J H01X 110.4 . . ?
C01F C01J H01Y 110.4 . . ?
C01F C01J C01O 106.6(6) . . ?
H01X C01J H01Y 108.6 . . ?
C01O C01J H01X 110.4 . . ?
C01O C01J H01Y 110.4 . . ?
C014 C01K H3AA 109.5 . . ?
C014 C01K HA 109.5 . . ?
C014 C01K HB 109.5 . . ?
H3AA C01K HA 109.5 . . ?
H3AA C01K HB 109.5 . . ?
HA C01K HB 109.5 . . ?
C01D C01N H01Z 110.7 . . ?
C01D C01N HC 110.7 . . ?
H01Z C01N HC 108.8 . . ?
C01R C01N C01D 105.1(8) . . ?
C01R C01N H01Z 110.7 . . ?
C01R C01N HC 110.7 . . ?
C019 C01O C01J 101.4(7) . . ?
C019 C01O H01 111.5 . . ?
C019 C01O HD 111.5 . . ?
C01J C01O H01 111.5 . . ?
C01J C01O HD 111.5 . . ?
H01 C01O HD 109.3 . . ?
C017 C01P H4AA 109.5 . . ?
C017 C01P HE 109.5 . . ?
C017 C01P HF 109.5 . . ?
H4AA C01P HE 109.5 . . ?
H4AA C01P HF 109.5 . . ?
HE C01P HF 109.5 . . ?
C01H C01Q H0AA 110.3 . . ?
C01H C01Q HG 110.3 . . ?
H0AA C01Q HG 108.5 . . ?
C01R C01Q C01H 107.3(8) . . ?
C01R C01Q H0AA 110.3 . . ?
C01R C01Q HG 110.3 . . ?
C01N C01R H1AA 109.6 . . ?
C01N C01R HH 109.6 . . ?
C01Q C01R C01N 110.1(9) . . ?
C01Q C01R H1AA 109.6 . . ?
C01Q C01R HH 109.6 . . ?
H1AA C01R HH 108.2 . . ?

_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 -0.450 0.111 0.183 185.6 48.2 ?
2 0.197 0.292 0.770 19.4 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
