# 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_mdz_mo_8cl
_database_code_depnum_ccdc_archive 'CCDC 2032252'
loop_
_audit_author_name
_audit_author_address
'Mo Daize'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;
_audit_creation_date             2019-11-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H88 Cl2 N8 O2 S5'
_chemical_formula_sum            'C82 H88 Cl2 N8 O2 S5'
_chemical_formula_weight         1448.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.6917(5)
_cell_length_b                   15.3968(5)
_cell_length_c                   19.4759(8)
_cell_angle_alpha                105.169(3)
_cell_angle_beta                 94.422(3)
_cell_angle_gamma                99.254(3)
_cell_volume                     3880.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4993
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      68.9280
_cell_measurement_theta_min      3.2580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.410
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79827
_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    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1532
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.1013
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32788
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.076
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         3.812
_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 0.943
_diffrn_measured_fraction_theta_max 0.943
_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 -19.00   0.50    3.60    --    0.00 -19.00   0.00  138
  2  ω     46.00  88.00   0.50    3.60    --    0.00  72.00-150.00   84
  3  ω    -13.00  37.00   0.50    3.60    --    0.00  72.00-150.00  100
  4  ω    -36.00   8.00   0.50    3.60    --    0.00 -72.00-150.00   88
  5  ω    -89.00 -20.00   0.50    3.60    --    0.00 -72.00 150.00  138
  6  ω     -9.00  64.00   0.50   14.40    --    5.00  57.00   0.00  146
  7  ω    -89.00 -62.00   0.50   14.40    --  -98.80  72.00-180.00   54
  8  ω    -86.00 -47.00   0.50   14.40    --  -98.80  72.00   0.00   78
  9  ω    -62.00 -23.00   0.50   14.40    --  -98.80  72.00  90.00   78
 10  ω   -105.00 -10.00   0.50   14.40    --  -98.80  19.00-120.00  190
 11  ω    -97.00 -13.00   0.50   14.40    --  -98.80  72.00 -30.00  168
 12  ω   -111.00 -36.00   0.50   14.40    --  -98.80  72.00 150.00  150
 13  ω    -95.00 -43.00   0.50   14.40    --  -98.80  72.00 -60.00  104
 14  ω    -98.00  -9.00   0.50   14.40    --  -98.80  57.00 -90.00  178
 15  ω   -112.00 -53.00   0.50   14.40    --  -98.80  72.00-150.00  118
 16  ω   -112.00 -53.00   0.50   14.40    --  -98.80  72.00 120.00  118
 17  ω    -68.00 -38.00   0.50   14.40    --  -98.80  72.00  30.00   60
 18  ω   -112.00 -73.00   0.50   14.40    --  -98.80  72.00  30.00   78
 19  ω   -113.00 -10.00   0.50   14.40    --  -98.80  19.00 150.00  206
 20  ω   -111.00 -16.00   0.50   14.40    --  -98.80  72.00 -90.00  190
 21  ω   -110.00 -26.00   0.50   14.40    --  -98.80  72.00  60.00  168
 22  ω   -112.00 -85.00   0.50   14.40    --  -98.80  72.00-120.00   54
 23  ω   -109.00 -83.00   0.50   14.40    --  -98.80  37.00  30.00   52
 24  ω    -55.00 -28.00   0.50   14.40    --  -98.80  37.00  30.00   54
 25  ω   -105.00 -90.00   0.50   14.40    --  -98.80  72.00  90.00   30
;
_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      -0.0453624000
_diffrn_orient_matrix_UB_12      0.0131039000
_diffrn_orient_matrix_UB_13      0.0711499000
_diffrn_orient_matrix_UB_21      0.1024479000
_diffrn_orient_matrix_UB_22      0.0508501000
_diffrn_orient_matrix_UB_23      0.0414350000
_diffrn_orient_matrix_UB_31      -0.0254903000
_diffrn_orient_matrix_UB_32      0.0915639000
_diffrn_orient_matrix_UB_33      -0.0066723000
_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                6577
_reflns_number_total             13092
_reflns_odcompleteness_completeness 94.56
_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         1.087
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         13092
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.0902
_refine_ls_restrained_S_all      0.953
_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)+(0.1859P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2412
_refine_ls_wR_factor_ref         0.2874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C029-C02B = C02B-C02D
 1.5 with sigma of 0.01
 C029-C02D
 2.45 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1AA) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C029) \\sim Ueq, Uanis(C02B) \\sim Ueq, Uanis(C02D) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C025(H025), C21(H21)
4.b Secondary CH2 refined with riding coordinates:
 C01C(H01C,H01D), C01E(H01E,H01F), C01G(H01G,H01H), C01L(H01I,H01J), C01Q(H01K,
 H01L), C01S(H01N,H01O), C01T(H01Q,H01S), C01V(H01T,H01U), C01W(H01V,H01W),
 C01X(H01X,H01Y), C01Y(H01Z,H), C021(H02A,H02B), C023(H02F,H02G), C024(H02H,
 H02I), C026(H02J,H02K), C027(H02L,H02M), C028(H02N,H02O), C029(H02P,H02Q),
 C02B(H02R,H02S), C02E(H02Z,HA), C02F(H02,HB), C15(H15A,H15B), C19(H19A,H19B),
 C22(H22A,H22B), C26(H26A,H26B), C17(H17A,H17B), C0AA(H0AA,H0AB), C27(H27A,
 H27B), C1AA(H1AA,H1AB), C2AA(H2AA,H2AB)
4.c Aromatic/amide H refined with riding coordinates:
 C00V(H00V), C012(H012), C019(H019), C01A(H01A), C01B(H01B), C01M(H01M),
 C01P(H01P), C01R(H01R)
4.d Idealised Me refined as rotating group:
 C022(H02C,H02D,H02E), C02C(H02T,H02U,H02V), C02D(H02W,H02X,H02Y), C28(H28A,
 H28B,H28C), C3AA(H3AA,H3AB,H3AC), C6(H6A,H6B,H6C)
;
_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 0.86546(10) 0.23657(9) 0.54966(9) 0.0499(4) Uani 1 1 d . . . . .
S02 S 0.31273(10) -0.11443(9) 0.33442(9) 0.0521(4) Uani 1 1 d . . . . .
S03 S 0.15763(10) 0.07382(10) 0.27331(9) 0.0524(4) Uani 1 1 d . . . . .
S04 S 0.66922(10) -0.10291(10) 0.45205(10) 0.0562(4) Uani 1 1 d . . . . .
Cl05 Cl 1.08366(11) 1.10845(10) 0.62803(10) 0.0630(5) Uani 1 1 d . . . . .
S06 S 0.80824(10) 0.49260(9) 0.53604(9) 0.0543(4) Uani 1 1 d . . . . .
Cl07 Cl -0.43534(17) 0.1400(2) 0.04826(16) 0.1267(10) Uani 1 1 d . . . . .
O008 O 0.0112(3) 0.1511(3) 0.2311(3) 0.0688(13) Uani 1 1 d . . . . .
N009 N 0.6178(3) 0.2825(3) 0.4704(3) 0.0493(12) Uani 1 1 d . . . . .
O00A O 0.8309(3) 0.6696(3) 0.5413(3) 0.0714(13) Uani 1 1 d . . . . .
N00B N 0.7229(3) 0.0047(3) 0.4789(3) 0.0516(13) Uani 1 1 d . . . . .
N00C N 0.4082(3) 0.1454(3) 0.3786(3) 0.0497(12) Uani 1 1 d . . . . .
N00D N 0.5590(3) -0.0956(3) 0.4184(3) 0.0517(13) Uani 1 1 d . . . . .
C00E C 0.9462(4) 0.8136(4) 0.5752(3) 0.0495(15) Uani 1 1 d . . . . .
C00F C 0.7443(4) 0.2199(4) 0.5081(3) 0.0477(14) Uani 1 1 d . . . . .
C00G C 1.0809(4) 0.7621(4) 0.6241(3) 0.0488(14) Uani 1 1 d . . . . .
C00H C 0.6640(4) 0.1477(4) 0.4746(3) 0.0446(13) Uani 1 1 d . . . . .
N00I N 1.3087(4) 0.9119(4) 0.7045(3) 0.0686(16) Uani 1 1 d . . . . .
C00J C 1.0430(4) 0.8428(4) 0.6121(3) 0.0477(14) Uani 1 1 d . . . . .
C00K C 0.5849(4) 0.1873(4) 0.4515(3) 0.0474(14) Uani 1 1 d . . . . .
C00L C 0.7151(4) 0.3001(4) 0.5034(3) 0.0514(15) Uani 1 1 d . . . . .
N00M N 1.2491(4) 0.6243(4) 0.6675(4) 0.083(2) Uani 1 1 d . . . . .
C00N C 0.2488(4) 0.0289(4) 0.3103(3) 0.0445(13) Uani 1 1 d . . . . .
C00O C 0.3871(4) -0.0070(4) 0.3660(3) 0.0450(14) Uani 1 1 d . . . . .
C00P C 0.5603(4) -0.0055(4) 0.4293(3) 0.0462(14) Uani 1 1 d . . . . .
C00Q C 0.9991(4) 0.6815(4) 0.5977(3) 0.0519(15) Uani 1 1 d . . . . .
C00R C 0.4812(4) 0.0331(4) 0.4042(3) 0.0475(14) Uani 1 1 d . . . . .
C00S C 0.7925(4) 0.3787(4) 0.5315(3) 0.0471(14) Uani 1 1 d . . . . .
C00T C 0.6531(4) 0.0513(4) 0.4615(3) 0.0455(13) Uani 1 1 d . . . . .
C00U C 0.8772(4) 0.3545(4) 0.5590(3) 0.0478(14) Uani 1 1 d . . . . .
C00V C 0.8917(4) 0.8714(4) 0.5540(3) 0.0562(16) Uani 1 1 d . . . . .
H00V H 0.827334 0.849829 0.530228 0.067 Uiso 1 1 calc R . . . .
C00W C 0.9582(4) 0.4285(4) 0.5854(3) 0.0507(15) Uani 1 1 d . . . . .
C00X C 0.3432(4) 0.0621(4) 0.3506(3) 0.0517(15) Uani 1 1 d . . . . .
C00Y C 0.2222(4) -0.0662(4) 0.2981(3) 0.0479(14) Uani 1 1 d . . . . .
C00Z C 0.4931(4) 0.1291(4) 0.4131(3) 0.0450(14) Uani 1 1 d . . . . .
C010 C 0.9134(4) 0.7149(4) 0.5678(3) 0.0533(15) Uani 1 1 d . . . . .
C011 C -0.0580(4) 0.0940(5) 0.1930(4) 0.0601(17) Uani 1 1 d . . . . .
C012 C 1.0016(4) 0.5937(4) 0.5993(3) 0.0536(15) Uani 1 1 d . . . . .
H012 H 1.062887 0.587479 0.619621 0.064 Uiso 1 1 calc R . . . .
C013 C 0.0824(4) -0.0349(4) 0.2407(3) 0.0516(15) Uani 1 1 d . . . . .
C014 C -0.1468(5) 0.1184(6) 0.1572(4) 0.070(2) Uani 1 1 d . . . . .
C015 C 1.2482(4) 0.8477(4) 0.6811(4) 0.0546(16) Uani 1 1 d . . . . .
C016 C 0.1275(4) -0.1039(4) 0.2584(3) 0.0514(15) Uani 1 1 d . . . . .
C017 C 1.1757(4) 0.7651(4) 0.6542(4) 0.0533(16) Uani 1 1 d . . . . .
C018 C 1.2151(4) 0.6866(5) 0.6615(4) 0.0638(18) Uani 1 1 d . . . . .
C019 C 1.0866(4) 0.9339(4) 0.6281(3) 0.0492(14) Uani 1 1 d . . . . .
H019 H 1.150667 0.955329 0.652458 0.059 Uiso 1 1 calc R . . . .
C01A C -0.0138(4) -0.0573(5) 0.1973(3) 0.0591(17) Uani 1 1 d . . . . .
H01A H -0.040383 -0.119681 0.182855 0.071 Uiso 1 1 calc R . . . .
C01B C 0.9362(4) 0.9639(4) 0.5694(4) 0.0586(17) Uani 1 1 d . . . . .
H01B H 0.902347 1.005116 0.554928 0.070 Uiso 1 1 calc R . . . .
C01C C 0.5565(4) 0.3532(4) 0.4890(4) 0.0625(19) Uani 1 1 d . . . . .
H01C H 0.600537 0.412294 0.508226 0.075 Uiso 1 1 calc R . . . .
H01D H 0.518378 0.354819 0.445362 0.075 Uiso 1 1 calc R . . . .
C01D C 0.9317(4) 0.5099(4) 0.5770(3) 0.0505(15) Uani 1 1 d . . . . .
C01E C 0.0860(5) -0.2042(4) 0.2360(4) 0.0680(19) Uani 1 1 d . . . . .
H01E H 0.013744 -0.214226 0.229844 0.082 Uiso 1 1 calc R . . . .
H01F H 0.107228 -0.231600 0.272750 0.082 Uiso 1 1 calc R . . . .
C01F C -0.2116(4) 0.0378(5) 0.1202(4) 0.0678(19) Uani 1 1 d . . . . .
C01G C 1.0555(4) 0.4182(4) 0.6204(4) 0.0600(18) Uani 1 1 d . . . . .
H01G H 1.109679 0.458595 0.608727 0.072 Uiso 1 1 calc R . . . .
H01H H 1.065323 0.355705 0.601952 0.072 Uiso 1 1 calc R . . . .
C01H C -0.0734(4) -0.0059(5) 0.1733(4) 0.0570(16) Uani 1 1 d . . . . .
C01I C -0.1661(5) -0.0417(5) 0.1253(4) 0.0679(19) Uani 1 1 d . . . . .
C01J C 1.0311(4) 0.9931(4) 0.6065(4) 0.0533(15) Uani 1 1 d . . . . .
N01K N -0.1263(5) -0.2712(5) 0.0909(5) 0.115(3) Uani 1 1 d . . . . .
C01L C 1.0573(5) 0.4413(5) 0.7022(4) 0.0695(19) Uani 1 1 d . . . . .
H01I H 1.004525 0.398779 0.713226 0.083 Uiso 1 1 calc R . . . .
H01J H 1.042768 0.502334 0.719578 0.083 Uiso 1 1 calc R . . . .
C01M C -0.1678(5) 0.2055(6) 0.1634(4) 0.079(2) Uani 1 1 d . . . . .
H01M H -0.123486 0.257851 0.190278 0.095 Uiso 1 1 calc R . . . .
C01N C -0.2040(5) -0.1299(6) 0.0875(5) 0.081(2) Uani 1 1 d . . . . .
C01O C -0.1590(6) -0.2081(7) 0.0910(5) 0.097(3) Uani 1 1 d . . . . .
C01P C -0.2580(6) 0.2111(7) 0.1278(5) 0.091(3) Uani 1 1 d . . . . .
H01P H -0.274154 0.267901 0.129337 0.109 Uiso 1 1 calc R . . . .
C01Q C 0.5359(5) 0.3220(5) 0.6093(4) 0.075(2) Uani 1 1 d . . . . .
H01K H 0.483422 0.299482 0.634433 0.090 Uiso 1 1 calc R . . . .
H01L H 0.578497 0.276963 0.597663 0.090 Uiso 1 1 calc R . . . .
C01R C -0.3028(5) 0.0440(7) 0.0846(4) 0.083(2) Uani 1 1 d . . . . .
H01R H -0.347807 -0.008226 0.058322 0.099 Uiso 1 1 calc R . . . .
C01S C 1.1830(5) 0.3437(5) 0.7285(4) 0.073(2) Uani 1 1 d . . . . .
H01N H 1.195065 0.323817 0.678877 0.088 Uiso 1 1 calc R . . . .
H01O H 1.126660 0.300944 0.735152 0.088 Uiso 1 1 calc R . . . .
C01T C 1.1568(5) 0.4376(5) 0.7432(5) 0.077(2) Uani 1 1 d . . . . .
H01Q H 1.209944 0.478279 0.730731 0.093 Uiso 1 1 calc R . . . .
H01S H 1.153813 0.460497 0.794204 0.093 Uiso 1 1 calc R . . . .
C01U C -0.3228(6) 0.1317(7) 0.0904(5) 0.091(3) Uani 1 1 d . . . . .
C01V C 1.2754(6) 0.3407(6) 0.7773(5) 0.090(3) Uani 1 1 d . . . . .
H01T H 1.331305 0.384402 0.771347 0.108 Uiso 1 1 calc R . . . .
H01U H 1.262737 0.359498 0.826857 0.108 Uiso 1 1 calc R . . . .
C01W C 0.1236(6) -0.2500(5) 0.1637(5) 0.099(3) Uani 1 1 d . . . . .
H01V H 0.103372 -0.221618 0.127308 0.119 Uiso 1 1 calc R . . . .
H01W H 0.195908 -0.240350 0.170182 0.119 Uiso 1 1 calc R . . . .
C01X C 1.3037(6) 0.2464(5) 0.7619(5) 0.084(2) Uani 1 1 d . . . . .
H01X H 1.318864 0.228666 0.712902 0.101 Uiso 1 1 calc R . . . .
H01Y H 1.246883 0.202295 0.766011 0.101 Uiso 1 1 calc R . . . .
C01Y C 0.3849(6) 0.2287(5) 0.3628(6) 0.101(3) Uani 1 1 d . . . . .
H01Z H 0.319746 0.235292 0.377511 0.121 Uiso 1 1 calc R . . . .
H H 0.432348 0.280020 0.394134 0.121 Uiso 1 1 calc R . . . .
N01Z N -0.3586(6) -0.1797(6) -0.0068(5) 0.146(4) Uani 1 1 d . . . . .
C020 C -0.2913(5) -0.1558(6) 0.0362(5) 0.105(3) Uani 1 1 d . . . . .
C021 C 1.5167(7) 0.1424(7) 0.8392(6) 0.116(3) Uani 1 1 d . . . . .
H02A H 1.573255 0.184642 0.832311 0.139 Uiso 1 1 calc R . . . .
H02B H 1.505729 0.162544 0.889064 0.139 Uiso 1 1 calc R . . . .
C022 C 0.3498(7) 0.4066(6) 0.5928(6) 0.118(4) Uani 1 1 d . . . . .
H02C H 0.316227 0.343810 0.576274 0.178 Uiso 1 1 calc GR . . . .
H02D H 0.304104 0.445714 0.586080 0.178 Uiso 1 1 calc GR . . . .
H02E H 0.374197 0.421146 0.642828 0.178 Uiso 1 1 calc GR . . . .
C023 C 1.4255(6) 0.1488(6) 0.7928(5) 0.096(3) Uani 1 1 d . . . . .
H02F H 1.370301 0.102523 0.796022 0.116 Uiso 1 1 calc R . . . .
H02G H 1.438915 0.134633 0.743269 0.116 Uiso 1 1 calc R . . . .
C024 C 1.3930(7) 0.2423(6) 0.8121(6) 0.105(3) Uani 1 1 d . . . . .
H02H H 1.376179 0.255633 0.860816 0.125 Uiso 1 1 calc R . . . .
H02I H 1.448583 0.289344 0.810643 0.125 Uiso 1 1 calc R . . . .
C025 C 0.4901(8) 0.3413(7) 0.5388(6) 0.120(4) Uani 1 1 d . . . . .
H025 H 0.441198 0.285775 0.514061 0.144 Uiso 1 1 calc R . . . .
C026 C 0.4294(9) 0.4199(8) 0.5542(8) 0.159(6) Uani 1 1 d . . . . .
H02J H 0.474331 0.476285 0.580404 0.191 Uiso 1 1 calc R . . . .
H02K H 0.403988 0.427843 0.508765 0.191 Uiso 1 1 calc R . . . .
C027 C 0.0808(7) -0.3529(6) 0.1389(7) 0.124(4) Uani 1 1 d . . . . .
H02L H 0.010089 -0.362734 0.122518 0.149 Uiso 1 1 calc R . . . .
H02M H 0.088647 -0.379077 0.178716 0.149 Uiso 1 1 calc R . . . .
C028 C 1.5429(8) 0.0516(9) 0.8259(6) 0.136(4) Uani 1 1 d . . . . .
H02N H 1.544062 0.028057 0.774672 0.163 Uiso 1 1 calc R . . . .
H02O H 1.489828 0.011643 0.839076 0.163 Uiso 1 1 calc R . . . .
C029 C 0.5972(8) 0.4153(8) 0.6557(6) 0.137(4) Uani 1 1 d D U . . .
H02P H 0.651570 0.436214 0.631307 0.165 Uiso 1 1 calc R . . . .
H02Q H 0.555178 0.461060 0.664939 0.165 Uiso 1 1 calc R . . . .
C02B C 0.6383(11) 0.3998(11) 0.7266(6) 0.191(6) Uani 1 1 d D U . . .
H02R H 0.647948 0.455889 0.765340 0.229 Uiso 1 1 calc R . . . .
H02S H 0.592528 0.352790 0.738872 0.229 Uiso 1 1 calc R . . . .
C02C C 1.6438(9) 0.0437(12) 0.8649(7) 0.189(7) Uani 1 1 d . . . . .
H02T H 1.698236 0.074075 0.846375 0.283 Uiso 1 1 calc GR . . . .
H02U H 1.647982 -0.019718 0.856883 0.283 Uiso 1 1 calc GR . . . .
H02V H 1.647157 0.071989 0.915398 0.283 Uiso 1 1 calc GR . . . .
C02D C 0.7348(9) 0.3703(9) 0.7141(8) 0.179(6) Uani 1 1 d D U . . .
H02W H 0.725133 0.318978 0.672165 0.269 Uiso 1 1 calc GR . . . .
H02X H 0.760260 0.352969 0.754860 0.269 Uiso 1 1 calc GR . . . .
H02Y H 0.781507 0.419993 0.707198 0.269 Uiso 1 1 calc GR . . . .
C02E C 0.1303(17) -0.3706(12) 0.0153(10) 0.220(9) Uani 1 1 d . . . . .
H02Z H 0.157472 -0.305516 0.027230 0.264 Uiso 1 1 calc R . . . .
HA H 0.061783 -0.381787 -0.006588 0.264 Uiso 1 1 calc R . . . .
C02F C 0.1368(16) -0.4023(10) 0.0754(10) 0.216(8) Uani 1 1 d . . . . .
H02 H 0.206619 -0.394626 0.093303 0.259 Uiso 1 1 calc R . . . .
HB H 0.109224 -0.467447 0.061266 0.259 Uiso 1 1 calc R . . . .
C15 C 0.4865(11) 0.2355(11) 0.2856(9) 0.180(5) Uani 1 1 d . U . . .
H15A H 0.493880 0.174173 0.260333 0.216 Uiso 1 1 calc R . . . .
H15B H 0.533673 0.258198 0.328968 0.216 Uiso 1 1 calc R . . . .
C19 C 0.2390(14) 0.3043(13) 0.2574(11) 0.218(7) Uani 1 1 d . U . . .
H19A H 0.236111 0.252006 0.216181 0.262 Uiso 1 1 calc R . . . .
H19B H 0.200943 0.281657 0.291182 0.262 Uiso 1 1 calc R . . . .
C21 C 0.3834(15) 0.2391(13) 0.3008(11) 0.210(7) Uani 1 1 d . U . . .
H21 H 0.339223 0.185922 0.267494 0.252 Uiso 1 1 calc R . . . .
C22 C 0.3472(18) 0.3292(15) 0.2921(12) 0.269(9) Uani 1 1 d . U . . .
H22A H 0.352795 0.373296 0.338667 0.322 Uiso 1 1 calc R . . . .
H22B H 0.388913 0.356725 0.262402 0.322 Uiso 1 1 calc R . . . .
C26 C 0.1816(15) 0.3644(12) 0.2326(14) 0.230(11) Uani 1 1 d . . . . .
H26A H 0.174750 0.407517 0.277449 0.276 Uiso 1 1 calc R . . . .
H26B H 0.230767 0.398336 0.211339 0.276 Uiso 1 1 calc R . . . .
C28 C 0.0991(13) 0.3623(13) 0.1932(15) 0.273(13) Uani 1 1 d . . . . .
H28A H 0.109222 0.346373 0.143528 0.410 Uiso 1 1 calc GR . . . .
H28B H 0.080621 0.421413 0.206155 0.410 Uiso 1 1 calc GR . . . .
H28C H 0.047002 0.317376 0.200870 0.410 Uiso 1 1 calc GR . . . .
C17 C 0.1938(15) -0.4269(14) -0.0347(11) 0.290(14) Uani 1 1 d . . . . .
H17A H 0.170688 -0.431073 -0.083971 0.348 Uiso 1 1 calc R . . . .
H17B H 0.183957 -0.488597 -0.029516 0.348 Uiso 1 1 calc R . . . .
C0AA C 0.3083(17) -0.3845(11) -0.0186(11) 0.232(9) Uani 1 1 d . . . . .
H0AA H 0.335014 -0.392775 0.026328 0.279 Uiso 1 1 calc R . . . .
H0AB H 0.317442 -0.319202 -0.013496 0.279 Uiso 1 1 calc R . . . .
C27 C 0.372(2) -0.4339(12) -0.085(2) 0.47(3) Uani 1 1 d . . . . .
H27A H 0.351509 -0.499989 -0.100385 0.563 Uiso 1 1 calc R . . . .
H27B H 0.364641 -0.409896 -0.126141 0.563 Uiso 1 1 calc R . . . .
C1AA C 0.4807(15) -0.4048(13) -0.0465(11) 0.227(8) Uani 1 1 d . U . . .
H1AA H 0.499609 -0.338620 -0.029215 0.272 Uiso 1 1 calc R . . . .
H1AB H 0.488073 -0.430500 -0.006349 0.272 Uiso 1 1 calc R . . . .
C2AA C 0.5447(19) -0.4443(17) -0.1052(14) 0.297(11) Uani 1 1 d . U . . .
H2AA H 0.541525 -0.414814 -0.143453 0.356 Uiso 1 1 calc R . . . .
H2AB H 0.521750 -0.509754 -0.125399 0.356 Uiso 1 1 calc R . . . .
C3AA C 0.6639(17) -0.4211(16) -0.0616(12) 0.291(11) Uani 1 1 d . U . . .
H3AA H 0.675807 -0.361962 -0.027221 0.437 Uiso 1 1 calc GR . . . .
H3AB H 0.710811 -0.421571 -0.095868 0.437 Uiso 1 1 calc GR . . . .
H3AC H 0.671836 -0.466958 -0.037445 0.437 Uiso 1 1 calc GR . . . .
C6 C 0.4971(18) 0.3013(19) 0.2372(14) 0.359(13) Uani 1 1 d . U . . .
H6A H 0.563644 0.308928 0.224523 0.538 Uiso 1 1 calc GR . . . .
H6B H 0.483793 0.359753 0.262744 0.538 Uiso 1 1 calc GR . . . .
H6C H 0.450331 0.275997 0.194525 0.538 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S01 C00F 1.738(5) . ?
S01 C00U 1.755(5) . ?
S02 C00O 1.726(5) . ?
S02 C00Y 1.739(5) . ?
S03 C00N 1.719(5) . ?
S03 C013 1.748(6) . ?
S04 N00B 1.629(5) . ?
S04 N00D 1.632(4) . ?
Cl05 C01J 1.732(6) . ?
S06 C00S 1.709(5) . ?
S06 C01D 1.760(6) . ?
Cl07 C01U 1.728(7) . ?
O008 C011 1.226(8) . ?
N009 C00K 1.403(7) . ?
N009 C00L 1.387(7) . ?
N009 C01C 1.468(7) . ?
O00A C010 1.224(7) . ?
N00B C00T 1.357(6) . ?
N00C C00X 1.388(7) . ?
N00C C00Z 1.389(6) . ?
N00C C01Y 1.472(8) . ?
N00D C00P 1.344(7) . ?
C00E C00J 1.403(8) . ?
C00E C00V 1.368(8) . ?
C00E C010 1.479(8) . ?
C00F C00H 1.410(7) . ?
C00F C00L 1.379(8) . ?
C00G C00J 1.487(8) . ?
C00G C00Q 1.479(7) . ?
C00G C017 1.371(8) . ?
C00H C00K 1.424(7) . ?
C00H C00T 1.419(7) . ?
N00I C015 1.146(7) . ?
C00J C019 1.375(7) . ?
C00K C00Z 1.444(7) . ?
C00L C00S 1.428(7) . ?
N00M C018 1.160(8) . ?
C00N C00X 1.403(7) . ?
C00N C00Y 1.403(8) . ?
C00O C00R 1.396(7) . ?
C00O C00X 1.388(7) . ?
C00P C00R 1.430(7) . ?
C00P C00T 1.416(8) . ?
C00Q C010 1.491(8) . ?
C00Q C012 1.366(8) . ?
C00R C00Z 1.423(7) . ?
C00S C00U 1.386(7) . ?
C00U C00W 1.412(7) . ?
C00V C01B 1.400(8) . ?
C00W C01D 1.405(8) . ?
C00W C01G 1.499(8) . ?
C00Y C016 1.408(7) . ?
C011 C014 1.503(8) . ?
C011 C01H 1.461(9) . ?
C012 C01D 1.420(8) . ?
C013 C016 1.415(8) . ?
C013 C01A 1.449(8) . ?
C014 C01F 1.387(10) . ?
C014 C01M 1.393(10) . ?
C015 C017 1.429(8) . ?
C016 C01E 1.491(8) . ?
C017 C018 1.435(9) . ?
C019 C01J 1.400(8) . ?
C01A C01H 1.361(8) . ?
C01B C01J 1.382(8) . ?
C01C C025 1.407(10) . ?
C01E C01W 1.566(11) . ?
C01F C01I 1.482(10) . ?
C01F C01R 1.409(9) . ?
C01G C01L 1.537(9) . ?
C01H C01I 1.453(8) . ?
C01I C01N 1.359(10) . ?
N01K C01O 1.133(10) . ?
C01L C01T 1.543(9) . ?
C01M C01P 1.394(9) . ?
C01N C01O 1.452(12) . ?
C01N C020 1.428(10) . ?
C01P C01U 1.378(12) . ?
C01Q C025 1.583(12) . ?
C01Q C029 1.549(13) . ?
C01R C01U 1.398(12) . ?
C01S C01T 1.505(9) . ?
C01S C01V 1.537(10) . ?
C01V C01X 1.523(10) . ?
C01W C027 1.532(11) . ?
C01X C024 1.526(10) . ?
C01Y C21 1.258(19) . ?
N01Z C020 1.139(10) . ?
C021 C023 1.518(11) . ?
C021 C028 1.461(13) . ?
C022 C026 1.389(12) . ?
C023 C024 1.536(11) . ?
C025 C026 1.555(10) . ?
C027 C02F 1.593(18) . ?
C028 C02C 1.562(14) . ?
C029 C02B 1.541(9) . ?
C02B C02D 1.481(9) . ?
C02E C02F 1.383(19) . ?
C02E C17 1.54(2) . ?
C15 C21 1.470(19) . ?
C15 C6 1.55(2) . ?
C19 C22 1.52(2) . ?
C19 C26 1.46(2) . ?
C21 C22 1.59(2) . ?
C26 C28 1.31(2) . ?
C17 C0AA 1.57(2) . ?
C0AA C27 1.70(4) . ?
C27 C1AA 1.55(2) . ?
C1AA C2AA 1.55(2) . ?
C2AA C3AA 1.72(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00F S01 C00U 89.2(3) . . ?
C00O S02 C00Y 89.2(3) . . ?
C00N S03 C013 90.9(3) . . ?
N00B S04 N00D 101.1(2) . . ?
C00S S06 C01D 90.4(3) . . ?
C00K N009 C01C 127.0(5) . . ?
C00L N009 C00K 106.9(4) . . ?
C00L N009 C01C 119.2(5) . . ?
C00T N00B S04 105.4(4) . . ?
C00X N00C C00Z 107.8(4) . . ?
C00X N00C C01Y 120.3(5) . . ?
C00Z N00C C01Y 131.5(5) . . ?
C00P N00D S04 105.4(4) . . ?
C00J C00E C010 109.2(5) . . ?
C00V C00E C00J 123.4(5) . . ?
C00V C00E C010 127.4(5) . . ?
C00H C00F S01 139.5(4) . . ?
C00L C00F S01 113.4(4) . . ?
C00L C00F C00H 107.1(5) . . ?
C00Q C00G C00J 107.7(4) . . ?
C017 C00G C00J 124.4(5) . . ?
C017 C00G C00Q 128.0(5) . . ?
C00F C00H C00K 107.4(5) . . ?
C00F C00H C00T 131.9(5) . . ?
C00T C00H C00K 120.7(5) . . ?
C00E C00J C00G 109.0(5) . . ?
C019 C00J C00E 119.1(5) . . ?
C019 C00J C00G 131.9(5) . . ?
N009 C00K C00H 107.9(5) . . ?
N009 C00K C00Z 132.1(5) . . ?
C00H C00K C00Z 119.9(5) . . ?
N009 C00L C00S 136.4(5) . . ?
C00F C00L N009 110.7(5) . . ?
C00F C00L C00S 112.9(5) . . ?
C00X C00N S03 137.1(4) . . ?
C00X C00N C00Y 110.6(5) . . ?
C00Y C00N S03 112.3(4) . . ?
C00R C00O S02 138.5(4) . . ?
C00X C00O S02 113.6(4) . . ?
C00X C00O C00R 107.8(5) . . ?
N00D C00P C00R 125.0(5) . . ?
N00D C00P C00T 114.4(5) . . ?
C00T C00P C00R 120.2(5) . . ?
C00G C00Q C010 106.3(5) . . ?
C012 C00Q C00G 127.0(5) . . ?
C012 C00Q C010 126.7(5) . . ?
C00O C00R C00P 131.9(5) . . ?
C00O C00R C00Z 107.2(4) . . ?
C00Z C00R C00P 120.8(5) . . ?
C00L C00S S06 136.3(4) . . ?
C00U C00S S06 113.0(4) . . ?
C00U C00S C00L 110.6(5) . . ?
N00B C00T C00H 126.8(5) . . ?
N00B C00T C00P 113.6(5) . . ?
C00P C00T C00H 119.5(5) . . ?
C00S C00U S01 113.8(4) . . ?
C00S C00U C00W 113.7(5) . . ?
C00W C00U S01 132.3(4) . . ?
C00E C00V C01B 117.8(6) . . ?
C00U C00W C01G 122.5(5) . . ?
C01D C00W C00U 110.4(5) . . ?
C01D C00W C01G 127.0(5) . . ?
N00C C00X C00N 138.1(5) . . ?
N00C C00X C00O 109.2(4) . . ?
C00O C00X C00N 112.7(5) . . ?
C00N C00Y S02 113.8(4) . . ?
C00N C00Y C016 113.6(5) . . ?
C016 C00Y S02 132.6(5) . . ?
N00C C00Z C00K 133.6(5) . . ?
N00C C00Z C00R 107.9(5) . . ?
C00R C00Z C00K 118.6(5) . . ?
O00A C010 C00E 125.5(5) . . ?
O00A C010 C00Q 126.9(6) . . ?
C00E C010 C00Q 107.6(5) . . ?
O008 C011 C014 123.5(7) . . ?
O008 C011 C01H 129.7(6) . . ?
C01H C011 C014 106.7(6) . . ?
C00Q C012 C01D 134.4(5) . . ?
C016 C013 S03 112.5(4) . . ?
C016 C013 C01A 121.1(5) . . ?
C01A C013 S03 126.3(5) . . ?
C01F C014 C011 108.3(6) . . ?
C01F C014 C01M 123.9(6) . . ?
C01M C014 C011 127.6(7) . . ?
N00I C015 C017 176.9(7) . . ?
C00Y C016 C013 110.7(5) . . ?
C00Y C016 C01E 122.9(5) . . ?
C013 C016 C01E 126.3(5) . . ?
C00G C017 C015 123.6(5) . . ?
C00G C017 C018 124.8(5) . . ?
C015 C017 C018 111.7(5) . . ?
N00M C018 C017 178.5(6) . . ?
C00J C019 C01J 117.7(5) . . ?
C01H C01A C013 133.3(6) . . ?
C01J C01B C00V 119.0(5) . . ?
C025 C01C N009 115.1(6) . . ?
C00W C01D S06 112.4(4) . . ?
C00W C01D C012 120.6(5) . . ?
C012 C01D S06 127.0(4) . . ?
C016 C01E C01W 109.6(6) . . ?
C014 C01F C01I 109.5(5) . . ?
C014 C01F C01R 118.4(7) . . ?
C01R C01F C01I 132.1(7) . . ?
C00W C01G C01L 110.9(5) . . ?
C01A C01H C011 126.5(6) . . ?
C01A C01H C01I 125.4(6) . . ?
C01I C01H C011 108.1(5) . . ?
C01H C01I C01F 107.1(6) . . ?
C01N C01I C01F 124.4(6) . . ?
C01N C01I C01H 128.4(6) . . ?
C019 C01J Cl05 118.3(5) . . ?
C01B C01J Cl05 118.6(5) . . ?
C01B C01J C019 123.0(6) . . ?
C01G C01L C01T 114.6(6) . . ?
C014 C01M C01P 117.4(8) . . ?
C01I C01N C01O 124.9(7) . . ?
C01I C01N C020 123.3(8) . . ?
C020 C01N C01O 111.8(7) . . ?
N01K C01O C01N 177.0(10) . . ?
C01U C01P C01M 119.4(8) . . ?
C029 C01Q C025 105.6(7) . . ?
C01U C01R C01F 117.4(8) . . ?
C01T C01S C01V 112.9(6) . . ?
C01S C01T C01L 114.7(6) . . ?
C01P C01U Cl07 118.7(7) . . ?
C01P C01U C01R 123.5(7) . . ?
C01R C01U Cl07 117.8(7) . . ?
C01X C01V C01S 113.4(7) . . ?
C027 C01W C01E 110.6(8) . . ?
C01V C01X C024 113.5(7) . . ?
C21 C01Y N00C 122.1(12) . . ?
N01Z C020 C01N 176.6(11) . . ?
C028 C021 C023 115.7(10) . . ?
C021 C023 C024 115.1(8) . . ?
C01X C024 C023 113.0(8) . . ?
C01C C025 C01Q 116.1(8) . . ?
C01C C025 C026 110.5(7) . . ?
C026 C025 C01Q 113.2(9) . . ?
C022 C026 C025 115.2(8) . . ?
C01W C027 C02F 110.2(9) . . ?
C021 C028 C02C 117.7(11) . . ?
C02B C029 C01Q 106.8(10) . . ?
C02D C02B C029 105.9(8) . . ?
C02F C02E C17 103.2(18) . . ?
C02E C02F C027 114.7(17) . . ?
C21 C15 C6 99.3(15) . . ?
C26 C19 C22 126.7(19) . . ?
C01Y C21 C15 102.8(16) . . ?
C01Y C21 C22 115.2(16) . . ?
C15 C21 C22 113.5(18) . . ?
C19 C22 C21 109.3(19) . . ?
C28 C26 C19 141(2) . . ?
C02E C17 C0AA 113.1(15) . . ?
C17 C0AA C27 111.8(15) . . ?
C1AA C27 C0AA 101(2) . . ?
C2AA C1AA C27 104(2) . . ?
C1AA C2AA C3AA 104.8(19) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 224.6 47.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.817
_oxdiff_exptl_absorpt_empirical_full_min 0.515
