# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_BTIC-BO-4Cl
_database_code_depnum_ccdc_archive 'CCDC 1965956'
loop_
_audit_author_name
_audit_author_address
'Jiadong Zhou'
;South China University of Technology
China
;
_audit_update_record             
;
2019-11-15 deposited with the CCDC.	2020-02-18 downloaded from the CCDC.
;
_audit_creation_date             2019-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            BTIC-BO-4Cl
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C80 H6 Cl4 N8 O2 S5), 0.5(C70 H6 Cl4 N8 O2 S5)'
_chemical_formula_sum            'C75 H6 Cl4 N8 O2 S5'
_chemical_formula_weight         1352.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   25.9709(14)
_cell_length_b                   22.079(2)
_cell_length_c                   31.197(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.669(6)
_cell_angle_gamma                90
_cell_volume                     17224(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3606
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      42.8680
_cell_measurement_theta_min      3.5460
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    2.719
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5408
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1212
_diffrn_reflns_av_unetI/netI     0.1592
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            84282
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         2.670
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -23.00   0.50    5.00    --    0.00 -57.00 -30.00  130
  2  ω    -88.00 -40.00   0.50    5.00    --    0.00 -57.00 -90.00   96
  3  ω    -87.00 -16.00   0.50    5.00    --    0.00 -19.00 150.00  142
  4  ω   -186.00 -85.00   0.50   20.00    --  -98.80 -37.00  90.00  202
  5  ω   -184.00 -89.00   0.50   20.00    --  -98.80 -37.00 120.00  190
  6  ω   -120.00 -86.00   0.50   20.00    --  -98.80 -57.00 -60.00   68
  7  ω   -148.00-100.00   0.50   20.00    --  -98.80 -72.00-120.00   96
  8  ω   -188.00-107.00   0.50   20.00    --  -98.80 -72.00-150.00  162
  9  ω   -110.00 -85.00   0.50   20.00    --  -98.80  72.00 -60.00   50
 10  ω    -53.00 -26.00   0.50   20.00    --  -98.80  72.00 -60.00   54
 11  ω   -109.00 -12.00   0.50   20.00    --  -98.80  57.00 -60.00  194
 12  ω   -180.00-118.00   0.50   20.00    --  -98.80 -37.00  60.00  124
 13  ω   -107.00 -60.00   0.50   20.00    --  -98.80  57.00   0.00   94
 14  ω   -148.00 -97.00   0.50   20.00    --  -98.80 -37.00 150.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0043555000
_diffrn_orient_matrix_UB_12      -0.0094311000
_diffrn_orient_matrix_UB_13      0.0477679000
_diffrn_orient_matrix_UB_21      0.0318832000
_diffrn_orient_matrix_UB_22      0.0586716000
_diffrn_orient_matrix_UB_23      0.0147413000
_diffrn_orient_matrix_UB_31      -0.0526052000
_diffrn_orient_matrix_UB_32      0.0365650000
_diffrn_orient_matrix_UB_33      -0.0112347000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5021
_reflns_number_total             29417
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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         0.376
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1611
_refine_ls_number_reflns         29417
_refine_ls_number_restraints     1326
_refine_ls_R_factor_all          0.3419
_refine_ls_R_factor_gt           0.1303
_refine_ls_restrained_S_all      0.908
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3072
_refine_ls_wR_factor_ref         0.4837
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C03M-C02S = C02S-C16 = C16-C1AA = C1AA-C20 = C20-C9
 1.5 with sigma of 0.01
 C03M-C16 = C02S-C1AA = C16-C20 = C1AA-C9
 2.45 with sigma of 0.01
 C02S-C1 = C1-C3 = C3-C7 = C7-C14 = C14-C51 = C51-C50
 1.5 with sigma of 0.01
 C03M-C1 = C02S-C3 = C1-C7 = C3-C14 = C7-C51 = C14-C50
 2.45 with sigma of 0.01
 C12-C3AA = C3AA-C6 = C6-C4AA = C4AA-C11 = C11-C30 = C30-C58
 1.5 with sigma of 0.01
 C029-C3AA = C12-C6 = C3AA-C4AA = C6-C11 = C4AA-C30 = C11-C58
 2.45 with sigma of 0.01
 C029-C12 = C12-C2AA = C2AA-C5AA = C5AA-C6AA = C6AA-C39
 1.5 with sigma of 0.01
 C029-C2AA = C12-C5AA = C2AA-C6AA = C5AA-C39
 2.45 with sigma of 0.01
 C02M-C8AA = C8AA-C17 = C17-C0BA = C0BA-C1BA = C1BA-C47
 1.5 with sigma of 0.01
 C7AA-C8AA = C02M-C17 = C8AA-C0BA = C17-C1BA = C0BA-C47
 2.45 with sigma of 0.01
 C3BA-C4BA = C03C-C8BA = C4BA-C32 = C8BA-C25
 2.45 with sigma of 0.01
 C03C-C4BA = C4BA-C8BA = C8BA-C32 = C32-C25
 1.5 with sigma of 0.01
 C3BA-C03C = C03C-C2 = C2-C5BA = C5BA-C6BA = C6BA-C7BA = C7BA-C24 = C24-C57
 1.5 with sigma of 0.01
 C3BA-C2 = C03C-C5BA = C2-C6BA = C5BA-C7BA = C6BA-C24 = C7BA-C57
 2.45 with sigma of 0.01
 C36-C0AA
 1.38 with sigma of 0.01
 N04M-C0AA
 2.55 with sigma of 0.01
 C7AA-C02M = C02M-C15 = C15-C33 = C33-C9AA = C9AA-C55 = C55-C27
 1.5 with sigma of 0.01
 C7AA-C15 = C02M-C33 = C15-C9AA = C33-C55 = C9AA-C27
 2.45 with sigma of 0.01
 C032-C2BA = C2BA-C10 = C10-C9BA = C9BA-C8 = C8-C3CA
 1.5 with sigma of 0.01
 C032-C10 = C2BA-C9BA = C10-C8 = C9BA-C3CA
 2.45 with sigma of 0.01
 C5-C0CA = C0CA-C1CA = C1CA-C2CA = C2CA-C23 = C23-C13
 1.5 with sigma of 0.01
 C5-C1CA = C0CA-C2CA = C1CA-C23 = C2CA-C13
 2.45 with sigma of 0.01
3. Rigid bond restraints
 C03M, C02S, C1, C3, C7, C14, C51, C50, C16, C1AA, C20, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C029, C12, C2AA, C5AA, C6AA, C39, C3AA, C6, C4AA, C11, C30, C58
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3BA, C03C, C4BA, C8BA, C32, C25, C2, C5BA, C6BA, C7BA, C24, C57
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7AA, C02M, C8AA, C17, C0BA, C1BA, C47, C15, C33, C9AA, C55, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C032, C2BA, C10, C9BA, C8, C3CA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C5, C0CA, C1CA, C2CA, C23, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C017) \\sim Ueq, Uanis(C010) \\sim Ueq, Uanis(C01G) \\sim Ueq,
Uanis(C00S) \\sim Ueq, Uanis(C01T) \\sim Ueq, Uanis(C01I) \\sim Ueq,
Uanis(C02P) \\sim Ueq, Uanis(C011) \\sim Ueq, Uanis(C015) \\sim Ueq,
Uanis(C00T) \\sim Ueq, Uanis(C014) \\sim Ueq, Uanis(C00P) \\sim Ueq,
Uanis(C01P) \\sim Ueq, Uanis(S01) \\sim Ueq, Uanis(C012) \\sim Ueq, Uanis(C018)
\\sim Ueq, Uanis(C01V) \\sim Ueq, Uanis(N00O) \\sim Ueq, Uanis(C01Z) \\sim Ueq,
Uanis(S02) \\sim Ueq, Uanis(C02A) \\sim Ueq, Uanis(C00W) \\sim Ueq, Uanis(C02D)
\\sim Ueq, Uanis(O00J) \\sim Ueq, Uanis(C00X) \\sim Ueq, Uanis(N00N) \\sim Ueq,
Uanis(C016) \\sim Ueq, Uanis(C01E) \\sim Ueq, Uanis(N02B) \\sim Ueq,
Uanis(C00R) \\sim Ueq, Uanis(C02X) \\sim Ueq, Uanis(N00U) \\sim Ueq,
Uanis(C01N) \\sim Ueq, Uanis(C01F) \\sim Ueq, Uanis(N021) \\sim Ueq, Uanis(S08)
\\sim Ueq, Uanis(N02G) \\sim Ueq, Uanis(C02J) \\sim Ueq, Uanis(S07) \\sim Ueq,
Uanis(Cl0B) \\sim Ueq, Uanis(Cl09) \\sim Ueq, Uanis(S06) \\sim Ueq, Uanis(C01C)
\\sim Ueq, Uanis(C02N) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C01K) \\sim Ueq,
Uanis(C01M) \\sim Ueq, Uanis(C02I) \\sim Ueq, Uanis(C02Q) \\sim Ueq,
Uanis(C01W) \\sim Ueq, Uanis(C02F) \\sim Ueq, Uanis(O00K) \\sim Ueq,
Uanis(C027) \\sim Ueq, Uanis(C02W) \\sim Ueq, Uanis(C01J) \\sim Ueq,
Uanis(C03O) \\sim Ueq, Uanis(C02O) \\sim Ueq, Uanis(C03D) \\sim Ueq,
Uanis(C02R) \\sim Ueq, Uanis(N024) \\sim Ueq, Uanis(N03R) \\sim Ueq,
Uanis(Cl0C) \\sim Ueq, Uanis(Cl0F) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C03M) \\sim Ueq, Uanis(C02S) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C51) \\sim Ueq,
Uanis(C50) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(C02U) \\sim Ueq, Uanis(S03) \\sim Ueq, Uanis(C01B) \\sim Ueq, Uanis(C022)
\\sim Ueq, Uanis(C01A) \\sim Ueq, Uanis(C038) \\sim Ueq, Uanis(C00Z) \\sim Ueq,
Uanis(C01U) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(N00L) \\sim Ueq,
Uanis(C01S) \\sim Ueq, Uanis(S05) \\sim Ueq, Uanis(C01X) \\sim Ueq, Uanis(C01O)
\\sim Ueq, Uanis(C01R) \\sim Ueq, Uanis(C02K) \\sim Ueq, Uanis(C01Q) \\sim Ueq,
Uanis(C023) \\sim Ueq, Uanis(O00V) \\sim Ueq, Uanis(C02C) \\sim Ueq,
Uanis(C01L) \\sim Ueq, Uanis(C01Y) \\sim Ueq, Uanis(N036) \\sim Ueq,
Uanis(C039) \\sim Ueq, Uanis(C01D) \\sim Ueq, Uanis(C03P) \\sim Ueq,
Uanis(C02Y) \\sim Ueq, Uanis(N00Q) \\sim Ueq, Uanis(C00Y) \\sim Ueq,
Uanis(N03N) \\sim Ueq, Uanis(S00D) \\sim Ueq, Uanis(C031) \\sim Ueq,
Uanis(N013) \\sim Ueq, Uanis(N02Z) \\sim Ueq, Uanis(C03Q) \\sim Ueq,
Uanis(C02H) \\sim Ueq, Uanis(C020) \\sim Ueq, Uanis(Cl0G) \\sim Ueq,
Uanis(Cl0E) \\sim Ueq, Uanis(C030) \\sim Ueq, Uanis(S0A) \\sim Ueq, Uanis(S04)
\\sim Ueq, Uanis(C02E) \\sim Ueq, Uanis(C019) \\sim Ueq, Uanis(C028) \\sim Ueq,
Uanis(C034) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C02V) \\sim Ueq,
Uanis(C03B) \\sim Ueq, Uanis(O00M) \\sim Ueq, Uanis(C03A) \\sim Ueq,
Uanis(C035) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C03H) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(C03G) \\sim Ueq, Uanis(N04M) \\sim Ueq, Uanis(C03X) \\sim Ueq,
Uanis(C033) \\sim Ueq, Uanis(N026) \\sim Ueq, Uanis(Cl03) \\sim Ueq, Uanis(Cl1)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(N04M) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C029) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C5AA)
\\sim Ueq, Uanis(C6AA) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C3AA) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C4AA) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C58) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C3BA) \\sim Ueq, Uanis(C03C) \\sim Ueq, Uanis(C4BA) \\sim Ueq,
Uanis(C8BA) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C5BA) \\sim Ueq, Uanis(C6BA) \\sim Ueq, Uanis(C7BA) \\sim Ueq,
Uanis(C24) \\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C7AA) \\sim Ueq, Uanis(C02M) \\sim Ueq, Uanis(C8AA) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C0BA) \\sim Ueq, Uanis(C1BA) \\sim Ueq, Uanis(C47) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C9AA) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C032) \\sim Ueq, Uanis(C2BA) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9BA)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C3CA) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(C0CA) \\sim Ueq, Uanis(C1CA) \\sim Ueq, Uanis(C2CA)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5.a Aromatic/amide H refined with riding coordinates:
 C01K(H01K), C02Y(H02Y), C039(H039), C015(H015), C01I(H01I), C01V(H01V),
 C02O(H02O), C02W(H02W), C034(H034), C038(H038), C03H(H03H), C59(H59)
5.b Fitted hexagon refined as free rotating group:
 C01E(C02D,C02A,C01P,C00W,C016), C01Q(C02C,C02Y,C03Q,C031,C039), C01T(C00S,
 C015,C011,C02P,C01I), C01W(C027,C02O,C03D,C02R,C02W), C02U(C01Y,C00Y,C01L,C02K,
 C01X), C03A(C03H,C03X,C033,C59,C035)
;
_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
S01 S 0.65971(12) 0.72304(16) 1.00915(9) 0.1361(11) Uani 1 1 d . U . . .
S02 S 0.59329(13) 0.89271(17) 0.96205(10) 0.1467(12) Uani 1 1 d . U . . .
S03 S -0.15951(12) 0.69121(19) 0.49470(10) 0.1524(13) Uani 1 1 d . U . . .
S04 S 0.16323(14) 0.5689(2) 0.73727(11) 0.1726(15) Uani 1 1 d . U . . .
S05 S -0.10302(15) 0.8636(2) 0.54425(12) 0.1657(14) Uani 1 1 d . U . . .
S06 S 0.35613(12) 0.5876(2) 0.75319(11) 0.1689(15) Uani 1 1 d . U . . .
S07 S 0.33111(14) 0.7750(2) 0.74348(11) 0.1706(15) Uani 1 1 d . U . . .
S08 S 0.42672(16) 0.9634(2) 0.83432(13) 0.1872(16) Uani 1 1 d . U . . .
Cl09 Cl 0.94076(18) 0.5254(2) 1.20203(13) 0.2138(19) Uani 1 1 d . U . . .
S0A S 0.17578(15) 0.7579(2) 0.75080(13) 0.1848(16) Uani 1 1 d . U . . .
Cl0B Cl 0.84982(19) 0.4481(2) 1.13956(15) 0.2138(18) Uani 1 1 d . U . . .
Cl0C Cl 0.3108(2) 0.2163(3) 0.72385(16) 0.231(2) Uani 1 1 d . U . . .
S00D S 0.0600(2) 0.9404(3) 0.6711(2) 0.244(2) Uani 1 1 d . U . . .
Cl0E Cl -0.35950(19) 0.4123(3) 0.38220(16) 0.245(2) Uani 1 1 d . U . . .
Cl0F Cl 0.2005(2) 0.2164(3) 0.65319(17) 0.240(2) Uani 1 1 d . U . . .
Cl0G Cl -0.44981(19) 0.4876(3) 0.31566(17) 0.269(3) Uani 1 1 d . U . . .
O00J O 0.7184(3) 0.6368(4) 1.0556(3) 0.151(3) Uani 1 1 d . U . . .
O00K O 0.3430(4) 0.4656(4) 0.7406(3) 0.179(3) Uani 1 1 d . U . . .
N00L N -0.0355(4) 0.7076(5) 0.5776(3) 0.151(3) Uani 1 1 d . U . . .
O00M O 0.1785(4) 0.4515(5) 0.7526(4) 0.197(4) Uani 1 1 d . U . . .
N00N N 0.4461(4) 0.6891(6) 0.8315(3) 0.153(3) Uani 1 1 d . U . . .
N00O N 0.5396(4) 0.7364(5) 0.9193(4) 0.152(3) Uani 1 1 d . U . . .
C00P C 0.5691(4) 0.7802(6) 0.9449(3) 0.117(3) Uani 1 1 d . U . . .
N00Q N 0.0707(4) 0.6729(5) 0.6618(3) 0.146(3) Uani 1 1 d . U . . .
C00R C 0.8567(5) 0.8255(8) 1.1223(5) 0.135(5) Uani 1 1 d . U . . .
C00T C 0.6194(4) 0.7766(6) 0.9807(4) 0.121(3) Uani 1 1 d . U . . .
N00U N 0.8536(4) 0.8701(6) 1.1136(4) 0.160(4) Uani 1 1 d . U . . .
O00V O -0.2242(4) 0.6002(5) 0.4582(3) 0.184(4) Uani 1 1 d . U . . .
C00X C 0.8621(5) 0.7648(7) 1.1357(4) 0.126(4) Uani 1 1 d . U . . .
C00Z C -0.0686(5) 0.7559(7) 0.5565(4) 0.130(4) Uani 1 1 d . U . . .
C010 C 0.7772(4) 0.7182(6) 1.0867(4) 0.118(3) Uani 1 1 d . U . . .
C012 C 0.7043(5) 0.7769(6) 1.0392(4) 0.137(4) Uani 1 1 d . U . . .
N013 N -0.3493(4) 0.8385(7) 0.3818(4) 0.178(5) Uani 1 1 d . U . . .
C014 C 0.6348(5) 0.8341(6) 0.9920(4) 0.129(4) Uani 1 1 d . U . . .
C017 C 0.7609(6) 0.6551(6) 1.0804(4) 0.132(4) Uani 1 1 d . U . . .
C018 C 0.6857(5) 0.8361(6) 1.0262(4) 0.133(4) Uani 1 1 d . U . . .
C019 C 0.2242(6) 0.5869(8) 0.7813(5) 0.173(5) Uani 1 1 d . U . . .
C01A C -0.1939(5) 0.7996(7) 0.4831(4) 0.132(4) Uani 1 1 d . U . . .
C01B C -0.2071(6) 0.7498(8) 0.4687(5) 0.156(5) Uani 1 1 d . U . . .
C01C C 0.3280(5) 0.7038(7) 0.7350(4) 0.147(4) Uani 1 1 d . U . . .
C01D C -0.3564(6) 0.7904(9) 0.3755(5) 0.136(5) Uani 1 1 d . U . . .
C01E C 0.4316(3) 0.8538(4) 0.8321(3) 0.146(4) Uani 1 1 d . U . . .
C02D C 0.4739(4) 0.8724(3) 0.8674(3) 0.137(4) Uani 1 1 d G U . . .
C02A C 0.5077(3) 0.8296(5) 0.8933(2) 0.129(4) Uani 1 1 d G U . . .
C01P C 0.4992(3) 0.7683(4) 0.8839(3) 0.144(4) Uani 1 1 d G U . . .
C00W C 0.4569(4) 0.7497(4) 0.8486(3) 0.130(4) Uani 1 1 d G U . . .
C016 C 0.4231(3) 0.7925(5) 0.8227(2) 0.161(5) Uani 1 1 d G U . . .
C01F C 0.3882(6) 0.7562(8) 0.7905(5) 0.164(5) Uani 1 1 d . U . . .
C01G C 0.8351(4) 0.7127(6) 1.1211(3) 0.121(3) Uani 1 1 d . U . . .
C01H C -0.2791(5) 0.6811(8) 0.4207(4) 0.141(4) Uani 1 1 d . U . . .
C01J C 0.1604(7) 0.5369(9) 0.6131(5) 0.159(6) Uani 1 1 d . U . . .
C01K C 0.2630(5) 0.5534(7) 0.6841(4) 0.132(4) Uani 1 1 d . U . . .
H01K H 0.233279 0.569211 0.663365 0.159 Uiso 1 1 calc R . . . .
C01M C 0.2622(5) 0.4967(8) 0.6850(4) 0.145(4) Uani 1 1 d . U . . .
C01N C 0.3986(7) 0.7003(8) 0.7930(6) 0.172(5) Uani 1 1 d . U . . .
C01O C -0.3369(7) 0.6756(9) 0.3836(5) 0.186(6) Uani 1 1 d . U . . .
C01Q C -0.3471(5) 0.6125(4) 0.3780(4) 0.211(7) Uani 1 1 d . U . . .
C02C C -0.3071(4) 0.5787(6) 0.4067(3) 0.181(5) Uani 1 1 d G U . . .
C02Y C -0.3110(4) 0.5160(6) 0.4074(3) 0.189(6) Uani 1 1 d G U . . .
H02Y H -0.284204 0.493401 0.426599 0.227 Uiso 1 1 calc R . . . .
C03Q C -0.3548(6) 0.4869(4) 0.3794(4) 0.183(6) Uani 1 1 d G U . . .
C031 C -0.3948(4) 0.5207(7) 0.3507(3) 0.208(7) Uani 1 1 d G U . . .
C039 C -0.3909(4) 0.5834(6) 0.3500(3) 0.175(5) Uani 1 1 d G U . . .
H039 H -0.417678 0.606004 0.330829 0.210 Uiso 1 1 calc R . . . .
C01R C -0.2662(7) 0.6220(9) 0.4286(5) 0.169(5) Uani 1 1 d . U . . .
C01S C -0.0590(5) 0.8091(6) 0.5716(4) 0.130(4) Uani 1 1 d . U . . .
C01T C 0.8024(3) 0.6180(4) 1.1066(2) 0.136(4) Uani 1 1 d . U . . .
C00S C 0.8437(4) 0.6518(3) 1.1338(3) 0.123(3) Uani 1 1 d G U . . .
C015 C 0.8864(3) 0.6227(5) 1.1631(2) 0.151(4) Uani 1 1 d G U . . .
H015 H 0.913975 0.645274 1.181243 0.182 Uiso 1 1 calc R . . . .
C011 C 0.8878(3) 0.5598(5) 1.1652(3) 0.161(5) Uani 1 1 d G U . . .
C02P C 0.8466(4) 0.5260(3) 1.1380(3) 0.170(5) Uani 1 1 d G U . . .
C01I C 0.8038(4) 0.5552(4) 1.1087(3) 0.155(4) Uani 1 1 d G U . . .
H01I H 0.776237 0.532575 1.090519 0.186 Uiso 1 1 calc R . . . .
C01U C -0.1402(5) 0.8045(7) 0.5149(4) 0.142(4) Uani 1 1 d . U . . .
C01V C 0.7536(4) 0.7668(6) 1.0693(3) 0.115(3) Uani 1 1 d . U . . .
H01V H 0.773190 0.801927 1.078574 0.138 Uiso 1 1 calc R . . . .
C01W C 0.2330(4) 0.3926(5) 0.6709(3) 0.158(5) Uani 1 1 d . U . . .
C027 C 0.2823(4) 0.3907(5) 0.7025(3) 0.161(5) Uani 1 1 d G U . . .
C02O C 0.3050(3) 0.3352(6) 0.7183(3) 0.188(6) Uani 1 1 d G U . . .
H02O H 0.337929 0.333903 0.739504 0.226 Uiso 1 1 calc R . . . .
C03D C 0.2784(5) 0.2817(5) 0.7025(4) 0.193(6) Uani 1 1 d G U . . .
C02R C 0.2291(5) 0.2837(5) 0.6708(4) 0.187(6) Uani 1 1 d G U . . .
C02W C 0.2064(3) 0.3391(6) 0.6550(3) 0.159(5) Uani 1 1 d G U . . .
H02W H 0.173470 0.340408 0.633803 0.191 Uiso 1 1 calc R . . . .
C01Z C 0.5538(5) 0.8384(6) 0.9330(4) 0.136(4) Uani 1 1 d . U . . .
C020 C 0.1193(6) 0.7404(8) 0.7057(5) 0.176(5) Uani 1 1 d . U . . .
N021 N 0.4037(5) 0.9029(6) 0.8111(4) 0.179(4) Uani 1 1 d . U . . .
C022 C -0.1210(5) 0.7466(7) 0.5226(4) 0.150(4) Uani 1 1 d . U . . .
C023 C -0.3618(6) 0.7328(8) 0.3672(4) 0.143(4) Uani 1 1 d . U . . .
N024 N 0.1482(5) 0.5856(8) 0.6039(4) 0.194(5) Uani 1 1 d . U . . .
N026 N 0.3798(6) 0.5733(9) 0.8781(5) 0.226(6) Uani 1 1 d . U . . .
C028 C 0.2262(6) 0.6437(8) 0.7862(5) 0.156(5) Uani 1 1 d . U . . .
C029 C -0.0241(5) 0.6548(6) 0.5514(4) 0.175(5) Uani 1 1 d D U . . .
N02B N 0.4752(4) 0.9310(5) 0.8707(3) 0.162(4) Uani 1 1 d . U . . .
C02E C 0.1871(6) 0.6890(8) 0.7587(5) 0.176(5) Uani 1 1 d . U . . .
C02F C 0.1733(5) 0.4792(8) 0.6254(4) 0.144(4) Uani 1 1 d . U . . .
N02G N 0.9539(5) 0.7512(6) 1.2001(4) 0.189(5) Uani 1 1 d . U . . .
C02H C 0.1167(6) 0.6815(8) 0.7005(5) 0.162(5) Uani 1 1 d . U . . .
C02I C 0.2203(6) 0.4558(7) 0.6586(5) 0.165(5) Uani 1 1 d . U . . .
C02J C 0.3633(5) 0.6629(7) 0.7614(4) 0.148(4) Uani 1 1 d . U . . .
C02M C 0.5232(7) 0.6504(7) 0.9689(6) 0.266(7) Uani 1 1 d D U . . .
C02N C 0.2978(5) 0.5995(7) 0.7067(4) 0.147(4) Uani 1 1 d . U . . .
C02Q C 0.2998(8) 0.4523(8) 0.7116(6) 0.185(6) Uani 1 1 d . U . . .
C02S C 0.0002(5) 0.5880(5) 0.6628(3) 0.179(4) Uani 1 1 d D U . . .
C02T C 0.2571(7) 0.4845(10) 0.8050(5) 0.172(5) Uani 1 1 d . U . . .
C02U C 0.0214(4) 0.8500(4) 0.6325(3) 0.163(5) Uani 1 1 d . U . . .
C01Y C 0.0657(4) 0.8325(5) 0.6664(3) 0.155(4) Uani 1 1 d G U . . .
C00Y C 0.0791(3) 0.7716(5) 0.6727(3) 0.180(5) Uani 1 1 d G U . . .
C01L C 0.0481(4) 0.7281(4) 0.6452(3) 0.141(4) Uani 1 1 d G U . . .
C02K C 0.0038(4) 0.7455(5) 0.6114(3) 0.149(4) Uani 1 1 d G U . . .
C01X C -0.0095(3) 0.8065(5) 0.6050(3) 0.137(4) Uani 1 1 d G U . . .
C02V C 0.2200(10) 0.4364(10) 0.7800(7) 0.210(7) Uani 1 1 d . U . . .
C02X C 0.9134(6) 0.7572(6) 1.1732(5) 0.153(4) Uani 1 1 d . U . . .
N02Z N -0.4491(8) 0.7036(9) 0.2986(5) 0.247(7) Uani 1 1 d . U . . .
C030 C 0.1515(5) 0.6405(7) 0.7302(4) 0.155(4) Uani 1 1 d . U . . .
C032 C 0.7112(5) 0.8997(5) 1.0399(3) 0.147(4) Uani 1 1 d D U . . .
C034 C 0.2584(7) 0.5428(9) 0.8040(5) 0.183(6) Uani 1 1 d . U . . .
H034 H 0.289439 0.558700 0.822922 0.220 Uiso 1 1 calc R . . . .
N036 N 0.0133(5) 0.9088(6) 0.6317(4) 0.196(5) Uani 1 1 d . U . . .
C038 C -0.2590(5) 0.7339(7) 0.4374(4) 0.145(4) Uani 1 1 d . U . . .
H038 H -0.281496 0.766815 0.427596 0.174 Uiso 1 1 calc R . . . .
C03A C 0.2352(6) 0.3753(7) 0.7921(4) 0.218(7) Uani 1 1 d . U . . .
C03H C 0.2139(5) 0.3176(9) 0.7817(4) 0.226(7) Uani 1 1 d G U . . .
H03H H 0.180647 0.312846 0.761408 0.271 Uiso 1 1 calc R . . . .
C03X C 0.2425(7) 0.2671(6) 0.8018(5) 0.298(11) Uani 1 1 d G U . . .
C033 C 0.2923(7) 0.2743(7) 0.8321(5) 0.223(7) Uani 1 1 d G U . . .
C59 C 0.3135(4) 0.3320(9) 0.8425(4) 0.225(7) Uani 1 1 d G U . . .
H59 H 0.346800 0.336743 0.862785 0.270 Uiso 1 1 calc R . . . .
C035 C 0.2850(6) 0.3824(6) 0.8224(5) 0.199(6) Uani 1 1 d G U . . .
C03B C 0.3013(8) 0.4401(8) 0.8322(6) 0.187(6) Uani 1 1 d . U . . .
C03C C 0.5133(7) 0.6288(7) 0.8246(5) 0.288(7) Uani 1 1 d D U . . .
C03G C 0.3666(8) 0.5203(11) 0.8694(6) 0.186(6) Uani 1 1 d . U . . .
C03K C 0.2702(8) 0.6782(9) 0.8241(7) 0.237(8) Uiso 1 1 d . U . . .
C03M C 0.0497(5) 0.6079(6) 0.6506(4) 0.181(5) Uani 1 1 d D U . . .
N03N N 0.0909(7) 0.8778(8) 0.6893(5) 0.233(6) Uani 1 1 d . U . . .
C03O C 0.1418(11) 0.4312(11) 0.6012(8) 0.249(9) Uani 1 1 d . U . . .
C03P C -0.4119(11) 0.7216(11) 0.3272(9) 0.254(10) Uani 1 1 d . U . . .
N03R N 0.1048(7) 0.4000(9) 0.5810(6) 0.255(7) Uani 1 1 d . U . . .
C03S C -0.2246(6) 0.8614(7) 0.4690(5) 0.185(5) Uiso 1 1 d . . . . .
Cl03 Cl 0.2063(4) 0.2021(3) 0.7830(3) 0.327(4) Uani 1 1 d . U . . .
Cl1 Cl 0.3200(4) 0.2051(4) 0.8510(2) 0.333(4) Uani 1 1 d . U . . .
N04M N 0.4254(12) 0.3954(14) 0.8992(10) 0.456(17) Uani 1 1 d D U . . .
C0AA C 0.3500(8) 0.4669(11) 0.8611(6) 0.201(7) Uani 1 1 d D U . . .
C19 C 0.2894(6) 0.6606(8) 0.7037(5) 0.166(5) Uani 1 1 d . U . . .
C10 C 0.7420(7) 0.9772(6) 1.0978(4) 0.209(6) Uani 1 1 d D U . . .
C12 C 0.0259(4) 0.6583(5) 0.5346(4) 0.173(4) Uani 1 1 d D U . . .
C15 C 0.4841(8) 0.6923(8) 0.9798(6) 0.285(7) Uani 1 1 d D U . . .
C1 C 0.0049(4) 0.6041(6) 0.7105(3) 0.167(4) Uani 1 1 d D U . . .
C16 C -0.0139(5) 0.5251(5) 0.6472(5) 0.195(5) Uani 1 1 d D U . . .
C3 C -0.0433(5) 0.5821(7) 0.7235(4) 0.193(5) Uani 1 1 d D U . . .
C1AA C 0.0249(6) 0.4801(5) 0.6727(5) 0.199(5) Uani 1 1 d D U . . .
C7 C -0.0448(5) 0.6061(7) 0.7676(4) 0.212(6) Uani 1 1 d D U . . .
C20 C 0.0152(8) 0.4190(6) 0.6517(5) 0.239(7) Uani 1 1 d D U . . .
C9 C 0.0517(8) 0.3734(6) 0.6813(7) 0.262(8) Uani 1 1 d D U . . .
C14 C -0.0969(6) 0.5888(9) 0.7772(5) 0.249(7) Uani 1 1 d D U . . .
C51 C -0.0918(7) 0.5957(11) 0.8258(5) 0.282(8) Uani 1 1 d D U . . .
C2AA C 0.0250(5) 0.7160(6) 0.5094(4) 0.181(4) Uani 1 1 d D U . . .
C3AA C 0.0301(5) 0.5991(6) 0.5123(5) 0.188(5) Uani 1 1 d D U . . .
C4AA C 0.0893(6) 0.5306(6) 0.4874(6) 0.231(6) Uani 1 1 d D U . . .
C5AA C -0.0167(5) 0.7123(6) 0.4648(4) 0.184(5) Uani 1 1 d D U . . .
C11 C 0.1316(7) 0.5227(8) 0.4644(7) 0.273(7) Uani 1 1 d D U . . .
C6AA C -0.0140(7) 0.7685(8) 0.4387(5) 0.251(7) Uani 1 1 d D U . . .
C30 C 0.1626(8) 0.5798(9) 0.4645(9) 0.332(10) Uani 1 1 d D U . . .
C5 C 0.2417(8) 0.6893(9) 0.6698(6) 0.228(7) Uani 1 1 d D U . . .
C50 C -0.1413(9) 0.5739(12) 0.8366(6) 0.320(11) Uani 1 1 d D U . . .
C7AA C 0.5435(6) 0.6746(7) 0.9317(5) 0.212(6) Uani 1 1 d D U . . .
C8AA C 0.5300(6) 0.5831(7) 0.9719(6) 0.258(6) Uani 1 1 d D U . . .
C36 C 0.3787(16) 0.4191(14) 0.8848(13) 0.42(2) Uani 1 1 d D U . . .
C9AA C 0.4468(10) 0.7212(8) 1.0409(7) 0.313(9) Uani 1 1 d D U . . .
C17 C 0.5883(6) 0.5675(6) 0.9882(6) 0.239(6) Uani 1 1 d D U . . .
C0BA C 0.5938(6) 0.5013(7) 0.9997(7) 0.268(7) Uani 1 1 d D U . . .
C55 C 0.4050(9) 0.7011(11) 1.0627(9) 0.338(10) Uani 1 1 d D U . . .
C1BA C 0.6521(7) 0.4856(8) 1.0170(7) 0.280(8) Uani 1 1 d D U . . .
C27 C 0.4047(12) 0.7440(13) 1.1003(8) 0.369(13) Uani 1 1 d D U . . .
C39 C -0.0472(10) 0.8174(7) 0.4496(8) 0.288(9) Uani 1 1 d D U . . .
C58 C 0.2194(9) 0.5717(13) 0.4915(10) 0.369(12) Uani 1 1 d D U . . .
C2BA C 0.7095(6) 0.9204(6) 1.0851(4) 0.189(5) Uani 1 1 d D U . . .
C2 C 0.5011(8) 0.6341(11) 0.7754(5) 0.297(7) Uani 1 1 d D U . . .
C3BA C 0.4643(7) 0.6306(9) 0.8400(5) 0.233(6) Uani 1 1 d D U . . .
C6 C 0.0789(5) 0.5966(5) 0.4948(4) 0.184(5) Uani 1 1 d D U . . .
C8 C 0.7740(8) 1.0520(6) 1.1571(6) 0.256(7) Uani 1 1 d D U . . .
C4BA C 0.5404(7) 0.5686(9) 0.8336(7) 0.312(7) Uani 1 1 d D U . . .
C47 C 0.6705(11) 0.4549(16) 0.9808(10) 0.401(15) Uani 1 1 d D U . . .
C5BA C 0.5428(11) 0.5981(10) 0.7600(7) 0.349(9) Uani 1 1 d D U . . .
C6BA C 0.5590(9) 0.6338(13) 0.7252(9) 0.369(9) Uani 1 1 d D U . . .
C8BA C 0.5085(11) 0.5209(8) 0.8042(6) 0.323(9) Uani 1 1 d D U . . .
C7BA C 0.5166(9) 0.6789(12) 0.7046(10) 0.418(11) Uani 1 1 d D U . . .
C32 C 0.4887(10) 0.4754(11) 0.8316(9) 0.347(11) Uani 1 1 d D U . . .
C25 C 0.5041(13) 0.4128(9) 0.8208(10) 0.369(12) Uani 1 1 d D U . . .
C24 C 0.5385(14) 0.7240(13) 0.6781(10) 0.446(13) Uani 1 1 d D U . . .
C9BA C 0.7408(6) 0.9961(7) 1.1435(4) 0.236(6) Uani 1 1 d D U . . .
C57 C 0.5243(18) 0.7871(12) 0.6892(13) 0.468(15) Uani 1 1 d D U . . .
C33 C 0.4653(8) 0.6692(8) 1.0182(6) 0.272(8) Uani 1 1 d D U . . .
C0CA C 0.2473(7) 0.7062(9) 0.6248(7) 0.286(8) Uani 1 1 d D U . . .
C1CA C 0.1958(8) 0.7299(8) 0.5960(5) 0.286(8) Uani 1 1 d D U . . .
C2CA C 0.1856(8) 0.7933(9) 0.6095(7) 0.314(9) Uani 1 1 d D U . . .
C23 C 0.1303(7) 0.8120(10) 0.5822(9) 0.331(10) Uani 1 1 d D U . . .
C3CA C 0.8319(7) 1.0346(10) 1.1732(8) 0.285(9) Uani 1 1 d D U . . .
C13 C 0.1243(9) 0.8792(10) 0.5845(9) 0.320(10) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S01 C00T 1.667(12) . ?
S01 C012 1.746(12) . ?
S02 C014 1.780(12) . ?
S02 C01Z 1.676(13) . ?
S03 C01B 1.821(15) . ?
S03 C022 1.669(14) . ?
S04 C019 1.839(15) . ?
S04 C030 1.614(16) . ?
S05 C01S 1.719(13) . ?
S05 C01U 1.729(14) . ?
S06 C02J 1.685(15) . ?
S06 C02N 1.811(12) . ?
S07 C01C 1.593(14) . ?
S07 C01F 1.829(15) . ?
S08 N021 1.558(13) . ?
S08 N02B 1.616(11) . ?
Cl09 C011 1.713(8) . ?
S0A C020 1.779(15) . ?
S0A C02E 1.556(18) . ?
Cl0B C02P 1.723(8) . ?
Cl0C C03D 1.713(9) . ?
S00D N036 1.632(13) . ?
S00D N03N 1.624(17) . ?
Cl0E C03Q 1.657(10) . ?
Cl0F C02R 1.685(9) . ?
Cl0G C031 1.712(9) . ?
O00J C017 1.232(13) . ?
O00K C02Q 1.271(18) . ?
N00L C00Z 1.416(14) . ?
N00L C029 1.498(14) . ?
N00L C02K 1.508(12) . ?
O00M C02V 1.23(2) . ?
N00N C00W 1.441(13) . ?
N00N C01N 1.491(18) . ?
N00N C3BA 1.377(18) . ?
N00O C00P 1.354(13) . ?
N00O C01P 1.479(12) . ?
N00O C7AA 1.414(16) . ?
C00P C00T 1.474(14) . ?
C00P C01Z 1.367(14) . ?
N00Q C02H 1.461(17) . ?
N00Q C01L 1.390(12) . ?
N00Q C03M 1.543(15) . ?
C00R N00U 1.019(15) . ?
C00R C00X 1.398(17) . ?
C00T C014 1.347(14) . ?
O00V C01R 1.315(18) . ?
C00X C01G 1.361(15) . ?
C00X C02X 1.524(18) . ?
C00Z C01S 1.265(14) . ?
C00Z C022 1.494(16) . ?
C010 C017 1.455(15) . ?
C010 C01G 1.598(15) . ?
C010 C01V 1.283(13) . ?
C012 C018 1.413(15) . ?
C012 C01V 1.385(14) . ?
N013 C01D 1.086(16) . ?
C014 C018 1.457(14) . ?
C017 C01T 1.422(14) . ?
C018 C032 1.563(15) . ?
C019 C028 1.264(17) . ?
C019 C034 1.378(19) . ?
C01A C01B 1.203(15) . ?
C01A C01U 1.482(16) . ?
C01A C03S 1.581(18) . ?
C01B C038 1.477(17) . ?
C01C C02J 1.387(16) . ?
C01C C19 1.531(18) . ?
C01D C023 1.297(17) . ?
C01E C02D 1.3900 . ?
C01E C016 1.3900 . ?
C01E N021 1.368(13) . ?
C02D C02A 1.3900 . ?
C02D N02B 1.300(12) . ?
C02A C01P 1.3900 . ?
C02A C01Z 1.485(13) . ?
C01P C00W 1.3900 . ?
C00W C016 1.3900 . ?
C016 C01F 1.410(16) . ?
C01F C01N 1.262(18) . ?
C01G C00S 1.402(13) . ?
C01H C01O 1.63(2) . ?
C01H C01R 1.355(18) . ?
C01H C038 1.325(16) . ?
C01J N024 1.138(18) . ?
C01J C02F 1.346(18) . ?
C01K C01M 1.253(15) . ?
C01K C02N 1.416(16) . ?
C01M C02I 1.482(18) . ?
C01M C02Q 1.472(19) . ?
C01N C02J 1.415(19) . ?
C01O C01Q 1.421(19) . ?
C01O C023 1.449(19) . ?
C01Q C02C 1.3900 . ?
C01Q C039 1.3900 . ?
C02C C02Y 1.3900 . ?
C02C C01R 1.455(17) . ?
C02Y C03Q 1.3900 . ?
C03Q C031 1.3900 . ?
C031 C039 1.3900 . ?
C01S C01X 1.420(13) . ?
C01T C00S 1.3900 . ?
C01T C01I 1.3900 . ?
C00S C015 1.3900 . ?
C015 C011 1.3900 . ?
C011 C02P 1.3900 . ?
C02P C01I 1.3900 . ?
C01U C022 1.371(16) . ?
C01W C027 1.3900 . ?
C01W C02W 1.3900 . ?
C01W C02I 1.460(17) . ?
C027 C02O 1.3900 . ?
C027 C02Q 1.439(18) . ?
C02O C03D 1.3900 . ?
C03D C02R 1.3900 . ?
C02R C02W 1.3900 . ?
C020 C02H 1.312(17) . ?
C020 C00Y 1.429(17) . ?
C023 C03P 1.56(3) . ?
N026 C03G 1.23(2) . ?
C028 C02E 1.51(2) . ?
C028 C03K 1.60(2) . ?
C029 C12 1.528(8) . ?
C02E C030 1.532(18) . ?
C02F C02I 1.465(18) . ?
C02F C03O 1.43(3) . ?
N02G C02X 1.163(14) . ?
C02H C030 1.429(18) . ?
C02M C15 1.480(9) . ?
C02M C7AA 1.496(9) . ?
C02M C8AA 1.498(9) . ?
C02N C19 1.366(16) . ?
C02S C03M 1.503(8) . ?
C02S C1 1.502(8) . ?
C02S C16 1.485(8) . ?
C02T C02V 1.50(2) . ?
C02T C034 1.289(19) . ?
C02T C03B 1.57(2) . ?
C02U C01Y 1.3900 . ?
C02U C01X 1.3900 . ?
C02U N036 1.315(14) . ?
C01Y C00Y 1.3900 . ?
C01Y N03N 1.299(16) . ?
C00Y C01L 1.3900 . ?
C01L C02K 1.3900 . ?
C02K C01X 1.3900 . ?
C02V C03A 1.43(2) . ?
N02Z C03P 1.19(2) . ?
C032 C2BA 1.493(8) . ?
C03A C03H 1.3900 . ?
C03A C035 1.3900 . ?
C03H C03X 1.3900 . ?
C03X C033 1.3900 . ?
C03X Cl03 1.730(13) . ?
C033 C59 1.3900 . ?
C033 Cl1 1.723(12) . ?
C59 C035 1.3900 . ?
C035 C03B 1.351(19) . ?
C03B C0AA 1.47(2) . ?
C03C C2 1.487(9) . ?
C03C C3BA 1.477(9) . ?
C03C C4BA 1.494(9) . ?
C03G C0AA 1.26(2) . ?
C03O N03R 1.21(2) . ?
N04M C36 1.29(3) . ?
C0AA C36 1.385(10) . ?
C19 C5 1.53(2) . ?
C10 C2BA 1.504(9) . ?
C10 C9BA 1.497(9) . ?
C12 C2AA 1.494(8) . ?
C12 C3AA 1.497(8) . ?
C15 C33 1.500(9) . ?
C1 C3 1.498(8) . ?
C16 C1AA 1.484(9) . ?
C3 C7 1.483(9) . ?
C1AA C20 1.491(9) . ?
C7 C14 1.512(9) . ?
C20 C9 1.514(9) . ?
C14 C51 1.493(9) . ?
C51 C50 1.496(9) . ?
C2AA C5AA 1.516(9) . ?
C3AA C6 1.509(9) . ?
C4AA C11 1.475(9) . ?
C4AA C6 1.512(9) . ?
C5AA C6AA 1.495(9) . ?
C11 C30 1.495(9) . ?
C6AA C39 1.478(10) . ?
C30 C58 1.499(10) . ?
C5 C0CA 1.499(9) . ?
C8AA C17 1.501(9) . ?
C9AA C55 1.495(10) . ?
C9AA C33 1.493(9) . ?
C17 C0BA 1.504(9) . ?
C0BA C1BA 1.504(9) . ?
C55 C27 1.510(10) . ?
C1BA C47 1.503(10) . ?
C2 C5BA 1.520(10) . ?
C8 C9BA 1.501(9) . ?
C8 C3CA 1.500(10) . ?
C4BA C8BA 1.493(10) . ?
C5BA C6BA 1.494(9) . ?
C6BA C7BA 1.496(10) . ?
C8BA C32 1.498(10) . ?
C7BA C24 1.500(10) . ?
C32 C25 1.503(10) . ?
C24 C57 1.505(10) . ?
C0CA C1CA 1.490(9) . ?
C1CA C2CA 1.506(10) . ?
C2CA C23 1.516(10) . ?
C23 C13 1.494(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00T S01 C012 91.8(6) . . ?
C01Z S02 C014 87.6(6) . . ?
C022 S03 C01B 87.2(8) . . ?
C030 S04 C019 89.0(8) . . ?
C01S S05 C01U 86.3(7) . . ?
C02J S06 C02N 90.8(7) . . ?
C01C S07 C01F 84.4(7) . . ?
N021 S08 N02B 94.3(7) . . ?
C02E S0A C020 89.7(8) . . ?
N03N S00D N036 95.5(8) . . ?
C00Z N00L C029 121.2(11) . . ?
C00Z N00L C02K 96.7(10) . . ?
C029 N00L C02K 128.0(10) . . ?
C00W N00N C01N 100.4(11) . . ?
C3BA N00N C00W 141.0(12) . . ?
C3BA N00N C01N 118.6(13) . . ?
C00P N00O C01P 106.0(10) . . ?
C00P N00O C7AA 122.7(12) . . ?
C7AA N00O C01P 130.3(12) . . ?
N00O C00P C00T 130.9(12) . . ?
N00O C00P C01Z 115.7(11) . . ?
C01Z C00P C00T 112.9(10) . . ?
C02H N00Q C03M 117.8(12) . . ?
C01L N00Q C02H 111.3(11) . . ?
C01L N00Q C03M 130.1(10) . . ?
N00U C00R C00X 177.9(18) . . ?
C00P C00T S01 137.9(10) . . ?
C014 C00T S01 115.5(9) . . ?
C014 C00T C00P 106.7(11) . . ?
C00R C00X C02X 109.4(12) . . ?
C01G C00X C00R 135.1(12) . . ?
C01G C00X C02X 115.3(12) . . ?
N00L C00Z C022 123.1(13) . . ?
C01S C00Z N00L 119.5(12) . . ?
C01S C00Z C022 116.3(13) . . ?
C017 C010 C01G 101.9(11) . . ?
C01V C010 C017 130.9(12) . . ?
C01V C010 C01G 127.2(12) . . ?
C018 C012 S01 110.4(9) . . ?
C01V C012 S01 127.7(11) . . ?
C01V C012 C018 121.7(12) . . ?
C00T C014 S02 116.9(9) . . ?
C00T C014 C018 111.5(11) . . ?
C018 C014 S02 131.5(11) . . ?
O00J C017 C010 125.3(12) . . ?
O00J C017 C01T 125.7(13) . . ?
C01T C017 C010 108.9(12) . . ?
C012 C018 C014 110.8(11) . . ?
C012 C018 C032 131.7(11) . . ?
C014 C018 C032 117.4(12) . . ?
C028 C019 S04 107.6(13) . . ?
C028 C019 C034 129.9(17) . . ?
C034 C019 S04 122.4(14) . . ?
C01B C01A C01U 116.0(14) . . ?
C01B C01A C03S 127.9(14) . . ?
C01U C01A C03S 115.9(12) . . ?
C01A C01B S03 113.1(12) . . ?
C01A C01B C038 125.5(15) . . ?
C038 C01B S03 121.0(12) . . ?
C02J C01C S07 123.3(11) . . ?
C02J C01C C19 100.8(13) . . ?
C19 C01C S07 135.7(12) . . ?
N013 C01D C023 176(2) . . ?
C02D C01E C016 120.0 . . ?
N021 C01E C02D 110.4(9) . . ?
N021 C01E C016 129.6(9) . . ?
C02A C02D C01E 120.0 . . ?
N02B C02D C01E 110.7(8) . . ?
N02B C02D C02A 129.3(8) . . ?
C02D C02A C01P 120.0 . . ?
C02D C02A C01Z 129.5(8) . . ?
C01P C02A C01Z 110.5(8) . . ?
C02A C01P N00O 105.4(8) . . ?
C00W C01P N00O 134.4(8) . . ?
C00W C01P C02A 120.0 . . ?
C01P C00W N00N 126.9(8) . . ?
C016 C00W N00N 112.7(8) . . ?
C016 C00W C01P 120.0 . . ?
C01E C016 C01F 137.7(10) . . ?
C00W C016 C01E 120.0 . . ?
C00W C016 C01F 102.2(10) . . ?
C016 C01F S07 132.0(12) . . ?
C01N C01F S07 112.7(14) . . ?
C01N C01F C016 115.2(15) . . ?
C00X C01G C010 117.8(11) . . ?
C00X C01G C00S 133.6(11) . . ?
C00S C01G C010 108.1(10) . . ?
C01R C01H C01O 101.1(15) . . ?
C038 C01H C01O 122.2(14) . . ?
C038 C01H C01R 136.5(14) . . ?
N024 C01J C02F 177(2) . . ?
C01M C01K C02N 135.9(14) . . ?
C01K C01M C02I 127.6(14) . . ?
C01K C01M C02Q 131.8(15) . . ?
C02Q C01M C02I 100.6(15) . . ?
C01F C01N N00N 109.2(16) . . ?
C01F C01N C02J 116.0(17) . . ?
C02J C01N N00N 134.7(16) . . ?
C01Q C01O C01H 105.4(14) . . ?
C01Q C01O C023 139.6(16) . . ?
C023 C01O C01H 115.0(15) . . ?
C02C C01Q C01O 111.4(12) . . ?
C02C C01Q C039 120.0 . . ?
C039 C01Q C01O 128.6(12) . . ?
C01Q C02C C02Y 120.0 . . ?
C01Q C02C C01R 106.0(13) . . ?
C02Y C02C C01R 133.9(13) . . ?
C03Q C02Y C02C 120.0 . . ?
C02Y C03Q Cl0E 119.0(10) . . ?
C02Y C03Q C031 120.0 . . ?
C031 C03Q Cl0E 120.9(10) . . ?
C03Q C031 Cl0G 122.2(10) . . ?
C039 C031 Cl0G 117.8(10) . . ?
C039 C031 C03Q 120.0 . . ?
C031 C039 C01Q 120.0 . . ?
O00V C01R C01H 126.7(15) . . ?
O00V C01R C02C 116.9(16) . . ?
C01H C01R C02C 115.7(17) . . ?
C00Z C01S S05 115.3(10) . . ?
C00Z C01S C01X 106.5(12) . . ?
C01X C01S S05 137.9(11) . . ?
C00S C01T C017 112.5(9) . . ?
C00S C01T C01I 120.0 . . ?
C01I C01T C017 127.5(9) . . ?
C01T C00S C01G 107.8(8) . . ?
C015 C00S C01G 131.8(8) . . ?
C015 C00S C01T 120.0 . . ?
C00S C015 C011 120.0 . . ?
C015 C011 Cl09 118.8(7) . . ?
C015 C011 C02P 120.0 . . ?
C02P C011 Cl09 121.2(7) . . ?
C011 C02P Cl0B 119.6(7) . . ?
C01I C02P Cl0B 120.3(7) . . ?
C01I C02P C011 120.0 . . ?
C02P C01I C01T 120.0 . . ?
C01A C01U S05 134.4(11) . . ?
C022 C01U S05 119.1(11) . . ?
C022 C01U C01A 106.4(13) . . ?
C010 C01V C012 132.2(12) . . ?
C027 C01W C02W 120.0 . . ?
C027 C01W C02I 108.4(11) . . ?
C02W C01W C02I 131.5(11) . . ?
C01W C027 C02Q 107.0(12) . . ?
C02O C027 C01W 120.0 . . ?
C02O C027 C02Q 133.0(12) . . ?
C027 C02O C03D 120.0 . . ?
C02O C03D Cl0C 115.6(9) . . ?
C02O C03D C02R 120.0 . . ?
C02R C03D Cl0C 124.3(9) . . ?
C03D C02R Cl0F 116.4(9) . . ?
C02W C02R Cl0F 123.6(9) . . ?
C02W C02R C03D 120.0 . . ?
C02R C02W C01W 120.0 . . ?
C00P C01Z S02 115.8(9) . . ?
C00P C01Z C02A 102.3(10) . . ?
C02A C01Z S02 141.6(10) . . ?
C02H C020 S0A 108.5(13) . . ?
C02H C020 C00Y 112.6(14) . . ?
C00Y C020 S0A 138.7(13) . . ?
C01E N021 S08 111.7(9) . . ?
C00Z C022 S03 140.7(12) . . ?
C01U C022 S03 117.0(11) . . ?
C01U C022 C00Z 102.3(12) . . ?
C01D C023 C01O 140.3(14) . . ?
C01D C023 C03P 109.8(15) . . ?
C01O C023 C03P 110.0(16) . . ?
C019 C028 C02E 126.0(15) . . ?
C019 C028 C03K 124.0(16) . . ?
C02E C028 C03K 109.9(14) . . ?
N00L C029 C12 117.4(9) . . ?
C02D N02B S08 112.8(8) . . ?
C028 C02E S0A 143.5(13) . . ?
C028 C02E C030 94.3(13) . . ?
C030 C02E S0A 122.2(13) . . ?
C01J C02F C02I 129.2(14) . . ?
C01J C02F C03O 119.3(15) . . ?
C03O C02F C02I 111.2(17) . . ?
C020 C02H N00Q 103.5(14) . . ?
C020 C02H C030 123.0(16) . . ?
C030 C02H N00Q 133.4(15) . . ?
C01W C02I C01M 110.9(14) . . ?
C01W C02I C02F 127.5(14) . . ?
C02F C02I C01M 121.6(14) . . ?
C01C C02J S06 121.6(11) . . ?
C01C C02J C01N 103.5(14) . . ?
C01N C02J S06 134.8(13) . . ?
C15 C02M C7AA 111.3(8) . . ?
C15 C02M C8AA 132.9(13) . . ?
C7AA C02M C8AA 110.2(8) . . ?
C01K C02N S06 125.4(12) . . ?
C19 C02N S06 106.4(10) . . ?
C19 C02N C01K 127.3(13) . . ?
O00K C02Q C01M 124.8(16) . . ?
O00K C02Q C027 122.1(15) . . ?
C027 C02Q C01M 113.1(16) . . ?
C1 C02S C03M 109.7(7) . . ?
C16 C02S C03M 109.9(7) . . ?
C16 C02S C1 119.6(10) . . ?
C02V C02T C03B 96.5(17) . . ?
C034 C02T C02V 135.3(18) . . ?
C034 C02T C03B 128.0(18) . . ?
C01Y C02U C01X 120.0 . . ?
N036 C02U C01Y 112.6(10) . . ?
N036 C02U C01X 127.4(10) . . ?
C00Y C01Y C02U 120.0 . . ?
N03N C01Y C02U 113.4(12) . . ?
N03N C01Y C00Y 126.6(12) . . ?
C01Y C00Y C020 132.4(10) . . ?
C01L C00Y C020 107.5(10) . . ?
C01L C00Y C01Y 120.0 . . ?
C00Y C01L N00Q 105.0(9) . . ?
C00Y C01L C02K 120.0 . . ?
C02K C01L N00Q 134.9(9) . . ?
C01L C02K N00L 130.0(9) . . ?
C01L C02K C01X 120.0 . . ?
C01X C02K N00L 110.0(9) . . ?
C02U C01X C01S 133.0(9) . . ?
C02K C01X C01S 106.6(9) . . ?
C02K C01X C02U 120.0 . . ?
O00M C02V C02T 119.4(19) . . ?
O00M C02V C03A 125(2) . . ?
C03A C02V C02T 116(2) . . ?
N02G C02X C00X 176.5(15) . . ?
C02E C030 S04 122.9(12) . . ?
C02H C030 S04 140.5(12) . . ?
C02H C030 C02E 96.4(14) . . ?
C2BA C032 C018 114.5(10) . . ?
C02T C034 C019 134.6(18) . . ?
C02U N036 S00D 109.0(10) . . ?
C01H C038 C01B 131.3(14) . . ?
C03H C03A C02V 137.8(17) . . ?
C03H C03A C035 120.0 . . ?
C035 C03A C02V 102.2(17) . . ?
C03A C03H C03X 120.0 . . ?
C03H C03X C033 120.0 . . ?
C03H C03X Cl03 109.8(13) . . ?
C033 C03X Cl03 130.2(13) . . ?
C03X C033 Cl1 111.0(13) . . ?
C59 C033 C03X 120.0 . . ?
C59 C033 Cl1 129.0(13) . . ?
C033 C59 C035 120.0 . . ?
C59 C035 C03A 120.0 . . ?
C03B C035 C03A 116.1(16) . . ?
C03B C035 C59 123.9(16) . . ?
C035 C03B C02T 109.0(17) . . ?
C035 C03B C0AA 133.4(19) . . ?
C0AA C03B C02T 117.6(17) . . ?
C2 C03C C4BA 102.9(13) . . ?
C3BA C03C C2 111.8(10) . . ?
C3BA C03C C4BA 111.5(9) . . ?
N026 C03G C0AA 176(2) . . ?
C02S C03M N00Q 119.2(10) . . ?
C01Y N03N S00D 109.5(12) . . ?
N03R C03O C02F 164(3) . . ?
N02Z C03P C023 170(3) . . ?
C03G C0AA C03B 134.1(19) . . ?
C03G C0AA C36 120(3) . . ?
C36 C0AA C03B 106(3) . . ?
C02N C19 C01C 120.4(13) . . ?
C02N C19 C5 122.8(14) . . ?
C5 C19 C01C 116.8(15) . . ?
C9BA C10 C2BA 109.2(8) . . ?
C2AA C12 C029 109.3(7) . . ?
C2AA C12 C3AA 119.4(10) . . ?
C3AA C12 C029 107.0(7) . . ?
C02M C15 C33 111.4(9) . . ?
C3 C1 C02S 110.0(7) . . ?
C1AA C16 C02S 112.2(8) . . ?
C7 C3 C1 111.6(8) . . ?
C16 C1AA C20 111.1(8) . . ?
C3 C7 C14 110.0(8) . . ?
C1AA C20 C9 109.4(9) . . ?
C51 C14 C7 109.5(9) . . ?
C14 C51 C50 110.5(10) . . ?
C12 C2AA C5AA 110.0(8) . . ?
C12 C3AA C6 112.0(8) . . ?
C11 C4AA C6 112.2(8) . . ?
C6AA C5AA C2AA 109.1(8) . . ?
C4AA C11 C30 111.7(9) . . ?
C39 C6AA C5AA 111.4(9) . . ?
C11 C30 C58 110.3(10) . . ?
C0CA C5 C19 119.1(16) . . ?
N00O C7AA C02M 122.8(11) . . ?
C02M C8AA C17 109.8(9) . . ?
N04M C36 C0AA 145(4) . . ?
C33 C9AA C55 110.7(10) . . ?
C8AA C17 C0BA 108.9(9) . . ?
C1BA C0BA C17 109.3(9) . . ?
C9AA C55 C27 109.0(10) . . ?
C47 C1BA C0BA 109.1(9) . . ?
C032 C2BA C10 110.3(8) . . ?
C03C C2 C5BA 108.2(9) . . ?
N00N C3BA C03C 104.2(14) . . ?
C3AA C6 C4AA 107.1(8) . . ?
C3CA C8 C9BA 109.4(9) . . ?
C8BA C4BA C03C 110.8(9) . . ?
C6BA C5BA C2 108.5(9) . . ?
C5BA C6BA C7BA 110.1(9) . . ?
C4BA C8BA C32 110.0(10) . . ?
C6BA C7BA C24 109.4(10) . . ?
C8BA C32 C25 109.6(10) . . ?
C7BA C24 C57 109.5(10) . . ?
C10 C9BA C8 109.8(9) . . ?
C9AA C33 C15 109.5(9) . . ?
C1CA C0CA C5 110.8(9) . . ?
C0CA C1CA C2CA 110.8(9) . . ?
C1CA C2CA C23 107.8(9) . . ?
C13 C23 C2CA 109.7(10) . . ?

_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 0.028 0.009 0.069 10.6 0.0 ?
2 -0.459 -0.508 -0.133 5185.1 930.1 ?
3 -0.028 -0.009 0.931 10.6 0.0 ?
4 0.028 0.491 0.569 10.6 0.0 ?
5 -0.028 0.509 0.431 10.6 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.015
_oxdiff_exptl_absorpt_empirical_full_min 0.534
