# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_nj03_sq
_database_code_depnum_ccdc_archive 'CCDC 1884532'
loop_
_audit_author_name
_audit_author_address
Duan
;Nanjing
China
;
_audit_update_record             
;
2018-12-12 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;
_audit_creation_date             2018-11-08
_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         'C112 H64 O32 Zn6, 4(C2 H8 N)'
_chemical_formula_sum            'C120 H96 N4 O32 Zn6'
_chemical_formula_weight         2498.36
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Zn Zn 0.2839 1.4301 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   24.7046(12)
_cell_length_b                   14.5230(9)
_cell_length_c                   22.3879(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8032.4(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5954
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      25.7620
_cell_measurement_theta_min      2.3050
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27445
_diffrn_reflns_point_group_measured_fraction_full 0.853
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.164
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     40.00  80.00   1.00    6.50    --   11.74-178.00  60.00   40
  2  ω     34.00  64.00   1.00    6.50    --   11.74-178.00 150.00   30
  3  ω    -45.00  44.00   1.00    6.50    --   11.74 -77.00-150.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0119460000
_diffrn_orient_matrix_UB_12      0.0234341000
_diffrn_orient_matrix_UB_13      -0.0180140000
_diffrn_orient_matrix_UB_21      0.0397568000
_diffrn_orient_matrix_UB_22      -0.0062310000
_diffrn_orient_matrix_UB_23      -0.0156815000
_diffrn_orient_matrix_UB_31      -0.0256936000
_diffrn_orient_matrix_UB_32      -0.0204138000
_diffrn_orient_matrix_UB_33      -0.0159309000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.662
_reflns_Friedel_fraction_full    0.699
_reflns_Friedel_fraction_max     0.699
_reflns_number_gt                10124
_reflns_number_total             12067
_reflns_odcompleteness_completeness 99.88
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.852
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         12067
_refine_ls_number_restraints     615
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0884
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1273P)²+48.4203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2323
_refine_ls_wR_factor_ref         0.2429
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.53(3)
 0.47(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C28-C25
 1.4 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O11) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6.a Secondary CH2 refined with riding coordinates:
 N2S(H2SA,H2SB), N3S(H3SD,H3SE)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27),
  C31(H31), C32(H32), C34(H34), C35(H35), C37(H37), C38(H38), C40(H40),
 C41(H41), C45(H45), C46(H46), C48(H48), C49(H49), C51(H51), C52(H52), C54(H54),
  C55(H55)
6.c Idealised Me refined as rotating group:
 C3S(H3SA,H3SB,H3SC), C4S(H4SA,H4SB,H4SC), C5S(H5SA,H5SB,H5SC), C6S(H6SA,H6SB,
 H6SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Zn1 Zn 0.33974(5) 0.03638(11) 0.95093(6) 0.0212(4) Uani 1 1 d . U . . .
Zn2 Zn 0.34370(5) -0.00503(10) 0.78634(8) 0.0149(3) Uani 1 1 d . U . . .
Zn3 Zn 0.34381(5) 0.95753(10) 0.62934(6) 0.0188(4) Uani 1 1 d . U . . .
O1 O -0.0953(4) -0.4593(6) 0.9396(4) 0.026(2) Uani 1 1 d . U . . .
O2 O -0.1235(4) -0.4079(6) 0.8499(4) 0.028(2) Uani 1 1 d . U . . .
O3 O 0.2726(4) -0.0211(8) 0.9266(5) 0.035(2) Uani 1 1 d . U . . .
O4 O 0.2685(4) -0.0086(7) 0.8249(5) 0.037(2) Uani 1 1 d . U . . .
O5 O 0.3697(4) 0.1086(7) 0.8351(5) 0.036(2) Uani 1 1 d . U . . .
O6 O 0.3475(4) 0.1654(7) 0.9300(5) 0.036(2) Uani 1 1 d . U . . .
O7 O 0.3070(3) 0.0861(6) 0.7266(4) 0.0283(18) Uani 1 1 d . U . . .
O8 O 0.2738(4) 0.0176(7) 0.6468(4) 0.026(2) Uani 1 1 d . U . . .
O9 O -0.0827(3) 0.4958(7) 0.7437(4) 0.030(2) Uani 1 1 d . U . . .
O10 O -0.0919(4) 0.4690(7) 0.6466(4) 0.031(2) Uani 1 1 d . U . . .
O11 O 0.3211(4) 0.8788(6) 0.7389(4) 0.0258(18) Uani 1 1 d . U . . .
O12 O 0.3559(4) 0.8317(6) 0.6549(4) 0.0252(18) Uani 1 1 d . U . . .
O13 O 0.3485(4) 0.9645(7) 0.5456(4) 0.0277(19) Uani 1 1 d . U . . .
O14 O 0.2686(4) 0.8996(8) 0.5288(4) 0.035(2) Uani 1 1 d . U . . .
O15 O 0.4049(4) 1.0897(9) 0.0539(5) 0.050(3) Uani 1 1 d . U . . .
O16 O 0.3210(4) 1.0413(7) 0.0377(5) 0.037(2) Uani 1 1 d . U . . .
C1 C -0.0886(6) -0.4131(10) 0.8884(6) 0.029(3) Uani 1 1 d . U . . .
C2 C -0.0375(6) -0.3597(11) 0.8875(6) 0.032(3) Uani 1 1 d . U . . .
C3 C -0.0076(5) -0.3444(11) 0.9403(6) 0.032(3) Uani 1 1 d . U . . .
H3 H -0.018341 -0.370070 0.976429 0.038 Uiso 1 1 calc R . . . .
C4 C 0.0375(5) -0.2910(10) 0.9364(7) 0.030(3) Uani 1 1 d . U . . .
H4 H 0.057398 -0.279653 0.970942 0.036 Uiso 1 1 calc R . . . .
C5 C 0.0553(6) -0.2519(11) 0.8819(6) 0.033(3) Uani 1 1 d . U . . .
C6 C 0.0239(6) -0.2670(12) 0.8314(7) 0.043(4) Uani 1 1 d . U . . .
H6 H 0.034643 -0.242955 0.794804 0.051 Uiso 1 1 calc R . . . .
C7 C -0.0228(6) -0.3170(11) 0.8353(6) 0.034(3) Uani 1 1 d . U . . .
H7 H -0.045058 -0.322132 0.801988 0.040 Uiso 1 1 calc R . . . .
C8 C 0.1071(5) -0.1984(11) 0.8778(7) 0.030(3) Uani 1 1 d . U . . .
C9 C 0.1210(5) -0.1418(10) 0.9254(7) 0.032(3) Uani 1 1 d . U . . .
H9 H 0.097479 -0.138869 0.957737 0.038 Uiso 1 1 calc R . . . .
C10 C 0.1675(5) -0.0898(10) 0.9275(6) 0.027(3) Uani 1 1 d . U . . .
H10 H 0.177439 -0.056217 0.961132 0.033 Uiso 1 1 calc R . . . .
C11 C 0.2000(5) -0.0913(11) 0.8735(6) 0.029(3) Uani 1 1 d . U . . .
C12 C 0.1857(6) -0.1450(13) 0.8275(7) 0.044(4) Uani 1 1 d . U . . .
H12 H 0.207467 -0.148012 0.793653 0.052 Uiso 1 1 calc R . . . .
C13 C 0.1382(5) -0.1962(11) 0.8304(7) 0.034(3) Uani 1 1 d . U . . .
H13 H 0.128072 -0.230552 0.797183 0.041 Uiso 1 1 calc R . . . .
C14 C 0.2528(5) -0.0351(10) 0.8754(6) 0.026(3) Uani 1 1 d . U . . .
C15 C 0.2715(5) 0.0724(10) 0.6869(6) 0.025(2) Uani 1 1 d . U . . .
C16 C 0.2210(6) 0.1308(11) 0.6920(6) 0.034(3) Uani 1 1 d . U . . .
C17 C 0.1816(5) 0.1285(11) 0.6438(6) 0.029(3) Uani 1 1 d . U . . .
H17 H 0.187801 0.091283 0.610739 0.035 Uiso 1 1 calc R . . . .
C18 C 0.1371(5) 0.1785(11) 0.6465(6) 0.029(3) Uani 1 1 d . U . . .
H18 H 0.111406 0.173526 0.616283 0.035 Uiso 1 1 calc R . . . .
C19 C 0.1276(6) 0.2414(12) 0.6962(6) 0.036(3) Uani 1 1 d . U . . .
C20 C 0.1655(6) 0.2458(12) 0.7413(7) 0.040(4) Uani 1 1 d . U . . .
H20 H 0.159252 0.284784 0.773511 0.048 Uiso 1 1 calc R . . . .
C21 C 0.2131(6) 0.1934(10) 0.7401(6) 0.031(3) Uani 1 1 d . U . . .
H21 H 0.238909 0.199369 0.770016 0.037 Uiso 1 1 calc R . . . .
C22 C 0.0775(6) 0.2999(13) 0.6954(6) 0.041(4) Uani 1 1 d . U . . .
C23 C 0.0524(7) 0.3171(13) 0.7500(7) 0.048(4) Uani 1 1 d . U . . .
H23 H 0.066395 0.293263 0.785317 0.057 Uiso 1 1 calc R . . . .
C24 C 0.0033(7) 0.3738(13) 0.7503(7) 0.047(4) Uani 1 1 d . U . . .
H24 H -0.013619 0.387470 0.786316 0.056 Uiso 1 1 calc R . . . .
C25 C -0.0183(5) 0.4075(11) 0.6971(6) 0.037(3) Uani 1 1 d D U . . .
C26 C 0.0075(6) 0.3822(12) 0.6437(7) 0.037(3) Uani 1 1 d . U . . .
H26 H -0.007517 0.401170 0.607720 0.044 Uiso 1 1 calc R . . . .
C27 C 0.0561(6) 0.3284(12) 0.6423(6) 0.039(4) Uani 1 1 d . U . . .
H27 H 0.072589 0.313243 0.606272 0.047 Uiso 1 1 calc R . . . .
C28 C -0.0685(6) 0.4603(12) 0.6970(7) 0.045(4) Uani 1 1 d D U . . .
C29 C 0.3595(5) 0.1741(11) 0.8747(7) 0.029(2) Uani 1 1 d . U . . .
C30 C 0.3626(5) 0.2698(10) 0.8457(7) 0.029(2) Uani 1 1 d . U . . .
C31 C 0.3670(7) 0.3449(11) 0.8859(8) 0.042(3) Uani 1 1 d . U . . .
H31 H 0.366545 0.335991 0.927053 0.050 Uiso 1 1 calc R . . . .
C32 C 0.3720(8) 0.4315(12) 0.8614(8) 0.049(4) Uani 1 1 d . U . . .
H32 H 0.380704 0.480519 0.886337 0.058 Uiso 1 1 calc R . . . .
C33 C 0.3643(6) 0.4484(10) 0.8005(7) 0.032(3) Uani 1 1 d . U . . .
C34 C 0.3577(7) 0.3727(10) 0.7611(7) 0.038(3) Uani 1 1 d . U . . .
H34 H 0.352998 0.381415 0.720310 0.045 Uiso 1 1 calc R . . . .
C35 C 0.3585(7) 0.2826(10) 0.7867(7) 0.039(3) Uani 1 1 d . U . . .
H35 H 0.356009 0.231634 0.761753 0.046 Uiso 1 1 calc R . . . .
C36 C 0.3616(6) 0.5448(9) 0.7759(7) 0.031(3) Uani 1 1 d . U . . .
C37 C 0.3381(7) 0.6189(11) 0.8103(8) 0.042(4) Uani 1 1 d . U . . .
H37 H 0.325813 0.606862 0.848758 0.050 Uiso 1 1 calc R . . . .
C38 C 0.3336(6) 0.6999(10) 0.7895(7) 0.033(3) Uani 1 1 d . U . . .
H38 H 0.320088 0.745950 0.814220 0.039 Uiso 1 1 calc R . . . .
C39 C 0.3484(5) 0.7229(9) 0.7299(6) 0.021(2) Uani 1 1 d . U . . .
C40 C 0.3738(7) 0.5625(10) 0.7189(7) 0.039(4) Uani 1 1 d . U . . .
H40 H 0.383247 0.515508 0.692607 0.047 Uiso 1 1 calc R . . . .
C41 C 0.3717(6) 0.6540(10) 0.7003(7) 0.036(3) Uani 1 1 d . U . . .
H41 H 0.387981 0.668168 0.663949 0.044 Uiso 1 1 calc R . . . .
C42 C 0.3430(5) 0.8191(10) 0.7086(7) 0.025(2) Uani 1 1 d . U . . .
C43 C 0.3100(6) 0.9365(11) 0.5103(6) 0.031(3) Uani 1 1 d . U . . .
C44 C 0.3160(5) 0.9585(9) 0.4439(6) 0.021(2) Uani 1 1 d . U . . .
C45 C 0.3593(6) 1.0120(11) 0.4271(7) 0.037(3) Uani 1 1 d . U . . .
H45 H 0.384362 1.033508 0.454767 0.044 Uiso 1 1 calc R . . . .
C46 C 0.3638(6) 1.0335(12) 0.3637(7) 0.039(4) Uani 1 1 d . U . . .
H46 H 0.390966 1.072842 0.350514 0.047 Uiso 1 1 calc R . . . .
C47 C 0.3286(7) 0.9965(12) 0.3237(7) 0.039(4) Uani 1 1 d . U . . .
C48 C 0.2850(6) 0.9462(10) 0.3443(6) 0.031(3) Uani 1 1 d . U . . .
H48 H 0.258681 0.926595 0.317455 0.038 Uiso 1 1 calc R . . . .
C49 C 0.2799(6) 0.9246(11) 0.4035(6) 0.036(3) Uani 1 1 d . U . . .
H49 H 0.251783 0.886803 0.416224 0.044 Uiso 1 1 calc R . . . .
C50 C 0.3370(6) 1.0245(15) 0.2616(8) 0.047(4) Uani 1 1 d . U . . .
C51 C 0.3861(6) 1.0428(11) 0.2347(7) 0.041(3) Uani 1 1 d . U . . .
H51 H 0.416741 1.045341 0.258757 0.049 Uiso 1 1 calc R . . . .
C52 C 0.3925(6) 1.0573(11) 0.1744(7) 0.040(3) Uani 1 1 d . U . . .
H52 H 0.427306 1.071365 0.161299 0.048 Uiso 1 1 calc R . . . .
C53 C 0.3483(6) 1.0528(11) 0.1266(8) 0.036(3) Uani 1 1 d . U . . .
C54 C 0.2985(7) 1.0412(15) 0.1588(7) 0.051(5) Uani 1 1 d . U . . .
H54 H 0.266918 1.045553 0.136297 0.061 Uiso 1 1 calc R . . . .
C55 C 0.2917(6) 1.0243(13) 0.2192(7) 0.042(4) Uani 1 1 d . U . . .
H55 H 0.257017 1.012227 0.233427 0.051 Uiso 1 1 calc R . . . .
C56 C 0.3624(6) 1.0565(11) 0.0703(7) 0.035(3) Uani 1 1 d . U . . .
N2S N 0.1864(5) 0.8614(10) 0.6080(5) 0.041(3) Uani 1 1 d . U . . .
H2SA H 0.172434 0.905480 0.630862 0.049 Uiso 1 1 calc R . . . .
H2SB H 0.212770 0.887170 0.586646 0.049 Uiso 1 1 calc R . . . .
C3S C 0.1478(7) 0.8354(17) 0.5696(8) 0.061(5) Uani 1 1 d . U . . .
H3SA H 0.152471 0.867540 0.532451 0.091 Uiso 1 1 calc GR . . . .
H3SB H 0.112895 0.849867 0.585973 0.091 Uiso 1 1 calc GR . . . .
H3SC H 0.150290 0.770320 0.562784 0.091 Uiso 1 1 calc GR . . . .
C4S C 0.2133(8) 0.7894(14) 0.6504(9) 0.061(5) Uani 1 1 d . U . . .
H4SA H 0.240194 0.755223 0.628757 0.092 Uiso 1 1 calc GR . . . .
H4SB H 0.186192 0.747903 0.665222 0.092 Uiso 1 1 calc GR . . . .
H4SC H 0.230092 0.820690 0.683305 0.092 Uiso 1 1 calc GR . . . .
N3S N 0.4870(5) 1.1424(14) -0.0181(6) 0.063(5) Uani 1 1 d . U . . .
H3SD H 0.454217 1.122815 -0.007749 0.075 Uiso 1 1 calc R . . . .
H3SE H 0.488467 1.203196 -0.013152 0.075 Uiso 1 1 calc R . . . .
C5S C 0.5304(8) 1.095(2) 0.0194(9) 0.084(8) Uani 1 1 d . U . . .
H5SA H 0.562968 1.088773 -0.003709 0.126 Uiso 1 1 calc GR . . . .
H5SB H 0.517904 1.035006 0.031132 0.126 Uiso 1 1 calc GR . . . .
H5SC H 0.537746 1.131061 0.054395 0.126 Uiso 1 1 calc GR . . . .
C6S C 0.4994(7) 1.1168(16) -0.0825(7) 0.056(5) Uani 1 1 d . U . . .
H6SA H 0.475708 1.150112 -0.108737 0.084 Uiso 1 1 calc GR . . . .
H6SB H 0.494142 1.051896 -0.087996 0.084 Uiso 1 1 calc GR . . . .
H6SC H 0.536330 1.132344 -0.091549 0.084 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
Zn1 O1 1.973(9) 3_545 ?
Zn1 O3 1.936(10) . ?
Zn1 O6 1.940(11) . ?
Zn1 O16 1.997(10) 1_546 ?
Zn2 O2 2.069(8) 3_545 ?
Zn2 O4 2.050(10) . ?
Zn2 O5 2.079(11) . ?
Zn2 O7 2.088(9) . ?
Zn2 O9 2.058(9) 3 ?
Zn2 O11 2.070(9) 1_545 ?
Zn3 O8 1.977(9) 1_565 ?
Zn3 O10 1.952(9) 3_565 ?
Zn3 O12 1.939(9) . ?
Zn3 O13 1.881(10) . ?
O1 C1 1.339(17) . ?
O2 C1 1.222(16) . ?
O3 C14 1.263(17) . ?
O4 C14 1.257(16) . ?
O5 C29 1.325(19) . ?
O6 C29 1.280(19) . ?
O7 C15 1.265(16) . ?
O8 C15 1.201(16) . ?
O9 C28 1.218(17) . ?
O10 C28 1.274(18) . ?
O11 C42 1.227(17) . ?
O12 C42 1.258(18) . ?
O13 C43 1.303(17) . ?
O14 C43 1.225(17) . ?
O15 C56 1.212(18) . ?
O16 C56 1.277(19) . ?
C1 C2 1.481(19) . ?
C2 C3 1.41(2) . ?
C2 C7 1.37(2) . ?
C3 C4 1.361(19) . ?
C4 C5 1.42(2) . ?
C5 C6 1.39(2) . ?
C5 C8 1.50(2) . ?
C6 C7 1.37(2) . ?
C8 C9 1.39(2) . ?
C8 C13 1.31(2) . ?
C9 C10 1.376(19) . ?
C10 C11 1.452(19) . ?
C11 C12 1.34(2) . ?
C11 C14 1.538(19) . ?
C12 C13 1.39(2) . ?
C15 C16 1.513(19) . ?
C16 C17 1.454(19) . ?
C16 C21 1.42(2) . ?
C17 C18 1.319(19) . ?
C18 C19 1.46(2) . ?
C19 C20 1.38(2) . ?
C19 C22 1.50(2) . ?
C20 C21 1.40(2) . ?
C22 C23 1.39(2) . ?
C22 C27 1.37(2) . ?
C23 C24 1.47(2) . ?
C24 C25 1.39(2) . ?
C25 C26 1.40(2) . ?
C25 C28 1.457(12) . ?
C26 C27 1.43(2) . ?
C29 C30 1.54(2) . ?
C30 C31 1.42(2) . ?
C30 C35 1.34(2) . ?
C31 C32 1.38(2) . ?
C32 C33 1.40(2) . ?
C33 C34 1.42(2) . ?
C33 C36 1.507(18) . ?
C34 C35 1.43(2) . ?
C36 C37 1.45(2) . ?
C36 C40 1.34(2) . ?
C37 C38 1.27(2) . ?
C38 C39 1.42(2) . ?
C39 C41 1.33(2) . ?
C39 C42 1.48(2) . ?
C40 C41 1.39(2) . ?
C43 C44 1.528(19) . ?
C44 C45 1.37(2) . ?
C44 C49 1.362(18) . ?
C45 C46 1.46(2) . ?
C46 C47 1.36(2) . ?
C47 C48 1.38(2) . ?
C47 C50 1.46(2) . ?
C48 C49 1.37(2) . ?
C50 C51 1.38(2) . ?
C50 C55 1.47(2) . ?
C51 C52 1.38(2) . ?
C52 C53 1.53(2) . ?
C53 C54 1.44(2) . ?
C53 C56 1.31(2) . ?
C54 C55 1.38(2) . ?
N2S C3S 1.34(2) . ?
N2S C4S 1.56(2) . ?
N3S C5S 1.53(2) . ?
N3S C6S 1.52(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O16 109.5(4) 3_545 1_546 ?
O3 Zn1 O1 114.6(5) . 3_545 ?
O3 Zn1 O6 115.7(4) . . ?
O3 Zn1 O16 95.1(4) . 1_546 ?
O6 Zn1 O1 115.9(4) . 3_545 ?
O6 Zn1 O16 102.9(5) . 1_546 ?
O2 Zn2 O5 90.2(4) 3_545 . ?
O2 Zn2 O7 176.1(4) 3_545 . ?
O2 Zn2 O11 87.7(4) 3_545 1_545 ?
O4 Zn2 O2 92.8(4) . 3_545 ?
O4 Zn2 O5 94.5(4) . . ?
O4 Zn2 O7 83.8(4) . . ?
O4 Zn2 O9 176.4(4) . 3 ?
O4 Zn2 O11 87.2(4) . 1_545 ?
O5 Zn2 O7 88.1(4) . . ?
O9 Zn2 O2 90.7(4) 3 3_545 ?
O9 Zn2 O5 85.3(4) 3 . ?
O9 Zn2 O7 92.6(4) 3 . ?
O9 Zn2 O11 93.1(4) 3 1_545 ?
O11 Zn2 O5 177.4(4) 1_545 . ?
O11 Zn2 O7 94.1(4) 1_545 . ?
O10 Zn3 O8 115.6(5) 3_565 1_565 ?
O12 Zn3 O8 119.6(4) . 1_565 ?
O12 Zn3 O10 109.4(4) . 3_565 ?
O13 Zn3 O8 103.1(4) . 1_565 ?
O13 Zn3 O10 96.7(4) . 3_565 ?
O13 Zn3 O12 109.6(4) . . ?
C1 O1 Zn1 119.6(8) . 3_445 ?
C1 O2 Zn2 136.3(10) . 3_445 ?
C14 O3 Zn1 131.0(9) . . ?
C14 O4 Zn2 131.8(9) . . ?
C29 O5 Zn2 149.6(9) . . ?
C29 O6 Zn1 110.6(10) . . ?
C15 O7 Zn2 130.6(9) . . ?
C15 O8 Zn3 118.8(8) . 1_545 ?
C28 O9 Zn2 132.8(10) . 3_455 ?
C28 O10 Zn3 126.7(8) . 3_465 ?
C42 O11 Zn2 137.8(9) . 1_565 ?
C42 O12 Zn3 112.3(9) . . ?
C43 O13 Zn3 122.9(9) . . ?
C56 O16 Zn1 112.1(9) . 1_564 ?
O1 C1 C2 112.3(12) . . ?
O2 C1 O1 123.2(12) . . ?
O2 C1 C2 124.0(13) . . ?
C3 C2 C1 121.1(13) . . ?
C7 C2 C1 118.3(13) . . ?
C7 C2 C3 120.2(13) . . ?
C4 C3 C2 117.8(14) . . ?
C3 C4 C5 122.5(13) . . ?
C4 C5 C8 121.7(13) . . ?
C6 C5 C4 117.7(13) . . ?
C6 C5 C8 120.7(13) . . ?
C7 C6 C5 120.3(15) . . ?
C6 C7 C2 121.3(14) . . ?
C9 C8 C5 118.1(12) . . ?
C13 C8 C5 124.2(14) . . ?
C13 C8 C9 117.5(14) . . ?
C10 C9 C8 124.0(13) . . ?
C9 C10 C11 115.1(13) . . ?
C10 C11 C14 115.9(12) . . ?
C12 C11 C10 120.2(13) . . ?
C12 C11 C14 123.7(13) . . ?
C11 C12 C13 119.9(14) . . ?
C8 C13 C12 123.1(15) . . ?
O3 C14 C11 116.1(11) . . ?
O4 C14 O3 130.4(13) . . ?
O4 C14 C11 113.5(12) . . ?
O7 C15 C16 115.5(12) . . ?
O8 C15 O7 126.7(12) . . ?
O8 C15 C16 117.8(12) . . ?
C17 C16 C15 118.9(12) . . ?
C21 C16 C15 122.0(12) . . ?
C21 C16 C17 118.9(12) . . ?
C18 C17 C16 120.8(13) . . ?
C17 C18 C19 120.9(13) . . ?
C18 C19 C22 118.6(12) . . ?
C20 C19 C18 118.5(13) . . ?
C20 C19 C22 122.8(13) . . ?
C19 C20 C21 122.1(14) . . ?
C20 C21 C16 118.6(13) . . ?
C23 C22 C19 117.3(13) . . ?
C27 C22 C19 120.1(12) . . ?
C27 C22 C23 122.5(14) . . ?
C22 C23 C24 118.2(14) . . ?
C25 C24 C23 120.7(13) . . ?
C24 C25 C26 117.4(12) . . ?
C24 C25 C28 120.8(13) . . ?
C26 C25 C28 121.5(13) . . ?
C25 C26 C27 122.9(13) . . ?
C22 C27 C26 118.1(13) . . ?
O9 C28 O10 126.1(12) . . ?
O9 C28 C25 117.7(13) . . ?
O10 C28 C25 116.1(12) . . ?
O5 C29 C30 110.9(12) . . ?
O6 C29 O5 128.4(14) . . ?
O6 C29 C30 120.6(14) . . ?
C31 C30 C29 115.5(13) . . ?
C35 C30 C29 122.6(14) . . ?
C35 C30 C31 121.8(14) . . ?
C32 C31 C30 117.1(15) . . ?
C31 C32 C33 122.4(16) . . ?
C32 C33 C34 119.0(14) . . ?
C32 C33 C36 121.7(13) . . ?
C34 C33 C36 119.2(12) . . ?
C33 C34 C35 117.3(15) . . ?
C30 C35 C34 121.6(15) . . ?
C37 C36 C33 121.0(13) . . ?
C40 C36 C33 121.1(13) . . ?
C40 C36 C37 117.2(14) . . ?
C38 C37 C36 122.0(16) . . ?
C37 C38 C39 122.5(15) . . ?
C38 C39 C42 119.9(13) . . ?
C41 C39 C38 113.7(13) . . ?
C41 C39 C42 125.9(14) . . ?
C36 C40 C41 117.4(14) . . ?
C39 C41 C40 125.7(15) . . ?
O11 C42 O12 122.5(13) . . ?
O11 C42 C39 121.9(13) . . ?
O12 C42 C39 114.9(13) . . ?
O13 C43 C44 117.0(12) . . ?
O14 C43 O13 122.7(13) . . ?
O14 C43 C44 120.1(12) . . ?
C45 C44 C43 117.4(12) . . ?
C49 C44 C43 120.4(12) . . ?
C49 C44 C45 122.2(13) . . ?
C44 C45 C46 116.5(13) . . ?
C47 C46 C45 120.6(14) . . ?
C46 C47 C48 119.2(15) . . ?
C46 C47 C50 115.1(15) . . ?
C48 C47 C50 125.1(15) . . ?
C49 C48 C47 121.1(14) . . ?
C44 C49 C48 120.0(14) . . ?
C47 C50 C55 120.3(15) . . ?
C51 C50 C47 126.4(16) . . ?
C51 C50 C55 112.9(16) . . ?
C52 C51 C50 124.0(16) . . ?
C51 C52 C53 126.6(15) . . ?
C54 C53 C52 105.5(14) . . ?
C56 C53 C52 118.8(14) . . ?
C56 C53 C54 135.7(16) . . ?
C55 C54 C53 127.9(15) . . ?
C54 C55 C50 122.5(15) . . ?
O15 C56 O16 126.2(16) . . ?
O15 C56 C53 122.5(16) . . ?
O16 C56 C53 109.3(14) . . ?
C3S N2S C4S 120.4(16) . . ?
C6S N3S C5S 105.6(15) . . ?

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
Zn1 O1 C1 O2 8.1(18) 3_445 . . . ?
Zn1 O1 C1 C2 -179.5(9) 3_445 . . . ?
Zn1 O3 C14 O4 -7(2) . . . . ?
Zn1 O3 C14 C11 174.7(10) . . . . ?
Zn1 O6 C29 O5 -4.5(17) . . . . ?
Zn1 O6 C29 C30 174.2(9) . . . . ?
Zn1 O16 C56 O15 20(2) 1_564 . . . ?
Zn1 O16 C56 C53 -175.8(11) 1_564 . . . ?
Zn2 O2 C1 O1 -73.8(19) 3_445 . . . ?
Zn2 O2 C1 C2 114.7(15) 3_445 . . . ?
Zn2 O4 C14 O3 44(2) . . . . ?
Zn2 O4 C14 C11 -137.5(11) . . . . ?
Zn2 O5 C29 O6 63(2) . . . . ?
Zn2 O5 C29 C30 -115.6(16) . . . . ?
Zn2 O7 C15 O8 -55(2) . . . . ?
Zn2 O7 C15 C16 124.2(12) . . . . ?
Zn2 O9 C28 O10 48(3) 3_455 . . . ?
Zn2 O9 C28 C25 -136.2(13) 3_455 . . . ?
Zn2 O11 C42 O12 -80.4(17) 1_565 . . . ?
Zn2 O11 C42 C39 109.2(14) 1_565 . . . ?
Zn3 O8 C15 O7 -12.4(19) 1_545 . . . ?
Zn3 O8 C15 C16 168.4(10) 1_545 . . . ?
Zn3 O10 C28 O9 1(3) 3_465 . . . ?
Zn3 O10 C28 C25 -175.0(11) 3_465 . . . ?
Zn3 O12 C42 O11 5.7(16) . . . . ?
Zn3 O12 C42 C39 176.7(8) . . . . ?
Zn3 O13 C43 O14 -3(2) . . . . ?
Zn3 O13 C43 C44 171.8(9) . . . . ?
O1 C1 C2 C3 -13(2) . . . . ?
O1 C1 C2 C7 173.2(14) . . . . ?
O2 C1 C2 C3 158.8(15) . . . . ?
O2 C1 C2 C7 -14(2) . . . . ?
O5 C29 C30 C31 -163.7(13) . . . . ?
O5 C29 C30 C35 19.9(19) . . . . ?
O6 C29 C30 C31 17.4(19) . . . . ?
O6 C29 C30 C35 -159.0(14) . . . . ?
O7 C15 C16 C17 171.6(13) . . . . ?
O7 C15 C16 C21 -3(2) . . . . ?
O8 Zn3 O13 C43 -51.8(11) 1_565 . . . ?
O8 C15 C16 C17 -9(2) . . . . ?
O8 C15 C16 C21 176.1(14) . . . . ?
O10 Zn3 O13 C43 -170.1(11) 3_565 . . . ?
O12 Zn3 O13 C43 76.6(11) . . . . ?
O13 C43 C44 C45 -5(2) . . . . ?
O13 C43 C44 C49 174.2(14) . . . . ?
O14 C43 C44 C45 170.4(15) . . . . ?
O14 C43 C44 C49 -10(2) . . . . ?
C1 C2 C3 C4 -176.9(14) . . . . ?
C1 C2 C7 C6 -179.7(15) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C2 C7 C6 7(3) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C3 C4 C5 C8 -175.9(14) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C4 C5 C8 C9 -38(2) . . . . ?
C4 C5 C8 C13 147.6(16) . . . . ?
C5 C6 C7 C2 -5(3) . . . . ?
C5 C8 C9 C10 179.4(14) . . . . ?
C5 C8 C13 C12 179.1(16) . . . . ?
C6 C5 C8 C9 144.3(16) . . . . ?
C6 C5 C8 C13 -31(2) . . . . ?
C7 C2 C3 C4 -4(2) . . . . ?
C8 C5 C6 C7 179.0(15) . . . . ?
C8 C9 C10 C11 5(2) . . . . ?
C9 C8 C13 C12 4(2) . . . . ?
C9 C10 C11 C12 -4(2) . . . . ?
C9 C10 C11 C14 -178.8(13) . . . . ?
C10 C11 C12 C13 3(2) . . . . ?
C10 C11 C14 O3 24.2(19) . . . . ?
C10 C11 C14 O4 -154.1(13) . . . . ?
C11 C12 C13 C8 -3(3) . . . . ?
C12 C11 C14 O3 -150.5(16) . . . . ?
C12 C11 C14 O4 31(2) . . . . ?
C13 C8 C9 C10 -5(2) . . . . ?
C14 C11 C12 C13 177.5(14) . . . . ?
C15 C16 C17 C18 -179.9(14) . . . . ?
C15 C16 C21 C20 179.3(15) . . . . ?
C16 C17 C18 C19 3(2) . . . . ?
C17 C16 C21 C20 5(2) . . . . ?
C17 C18 C19 C20 -2(2) . . . . ?
C17 C18 C19 C22 177.1(15) . . . . ?
C18 C19 C20 C21 1(3) . . . . ?
C18 C19 C22 C23 144.3(17) . . . . ?
C18 C19 C22 C27 -31(2) . . . . ?
C19 C20 C21 C16 -3(3) . . . . ?
C19 C22 C23 C24 -179.8(16) . . . . ?
C19 C22 C27 C26 178.5(16) . . . . ?
C20 C19 C22 C23 -37(3) . . . . ?
C20 C19 C22 C27 147.8(18) . . . . ?
C21 C16 C17 C18 -5(2) . . . . ?
C22 C19 C20 C21 -177.3(16) . . . . ?
C22 C23 C24 C25 2(3) . . . . ?
C23 C22 C27 C26 3(3) . . . . ?
C23 C24 C25 C26 2(3) . . . . ?
C23 C24 C25 C28 177.1(18) . . . . ?
C24 C25 C26 C27 -4(3) . . . . ?
C24 C25 C28 O9 20(3) . . . . ?
C24 C25 C28 O10 -163.6(17) . . . . ?
C25 C26 C27 C22 1(3) . . . . ?
C26 C25 C28 O9 -165.3(17) . . . . ?
C26 C25 C28 O10 11(3) . . . . ?
C27 C22 C23 C24 -5(3) . . . . ?
C28 C25 C26 C27 -178.4(17) . . . . ?
C29 C30 C31 C32 177.6(15) . . . . ?
C29 C30 C35 C34 175.6(14) . . . . ?
C30 C31 C32 C33 10(3) . . . . ?
C31 C30 C35 C34 -1(2) . . . . ?
C31 C32 C33 C34 -8(3) . . . . ?
C31 C32 C33 C36 170.7(17) . . . . ?
C32 C33 C34 C35 1(2) . . . . ?
C32 C33 C36 C37 -34(3) . . . . ?
C32 C33 C36 C40 155.6(15) . . . . ?
C33 C34 C35 C30 3(2) . . . . ?
C33 C36 C37 C38 -177.4(16) . . . . ?
C33 C36 C40 C41 -178.2(15) . . . . ?
C34 C33 C36 C37 144.6(16) . . . . ?
C34 C33 C36 C40 -26(3) . . . . ?
C35 C30 C31 C32 -6(2) . . . . ?
C36 C33 C34 C35 -177.6(15) . . . . ?
C36 C37 C38 C39 4(3) . . . . ?
C36 C40 C41 C39 -15(3) . . . . ?
C37 C36 C40 C41 11(2) . . . . ?
C37 C38 C39 C41 -6(2) . . . . ?
C37 C38 C39 C42 -179.0(15) . . . . ?
C38 C39 C41 C40 11(2) . . . . ?
C38 C39 C42 O11 -7.3(18) . . . . ?
C38 C39 C42 O12 -178.3(12) . . . . ?
C40 C36 C37 C38 -7(3) . . . . ?
C41 C39 C42 O11 -179.7(14) . . . . ?
C41 C39 C42 O12 9.2(19) . . . . ?
C42 C39 C41 C40 -175.9(15) . . . . ?
C43 C44 C45 C46 -178.9(13) . . . . ?
C43 C44 C49 C48 178.6(14) . . . . ?
C44 C45 C46 C47 -4(3) . . . . ?
C45 C44 C49 C48 -2(2) . . . . ?
C45 C46 C47 C48 7(3) . . . . ?
C45 C46 C47 C50 179.2(16) . . . . ?
C46 C47 C48 C49 -7(3) . . . . ?
C46 C47 C50 C51 34(3) . . . . ?
C46 C47 C50 C55 -153.7(19) . . . . ?
C47 C48 C49 C44 5(3) . . . . ?
C47 C50 C51 C52 171.3(18) . . . . ?
C47 C50 C55 C54 -173.4(18) . . . . ?
C48 C47 C50 C51 -154(2) . . . . ?
C48 C47 C50 C55 18(3) . . . . ?
C49 C44 C45 C46 2(2) . . . . ?
C50 C47 C48 C49 -178.7(17) . . . . ?
C50 C51 C52 C53 -2(3) . . . . ?
C51 C50 C55 C54 0(3) . . . . ?
C51 C52 C53 C54 7(2) . . . . ?
C51 C52 C53 C56 -171.1(17) . . . . ?
C52 C53 C54 C55 -8(3) . . . . ?
C52 C53 C56 O15 -22(3) . . . . ?
C52 C53 C56 O16 172.7(13) . . . . ?
C53 C54 C55 C50 6(3) . . . . ?
C54 C53 C56 O15 160.7(19) . . . . ?
C54 C53 C56 O16 -4(3) . . . . ?
C55 C50 C51 C52 -1(3) . . . . ?
C56 C53 C54 C55 169(2) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.065 -0.250 0.032 1421 445 ' '
2 0.900 0.250 0.532 1422 445 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.519
_oxdiff_exptl_absorpt_empirical_full_min 0.811
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53(3)
2 0.47(3)

