# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 2164686'
loop_
_audit_author_name
_audit_author_address
'yongsheng shi'
;Beijing Normal University
China
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-04-18 downloaded from the CCDC.
;
_audit_creation_date             2024-04-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C26 H20 N2 O4 Zn0.5), C8 H3 Cl O7 S Zn, 4(H2 O)'
_chemical_formula_sum            'C60 H52 Cl N4 O19 S Zn2'
_chemical_formula_weight         1331.30
_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'
Zn Zn -1.5491 0.6778 '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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   18.2457(3)
_cell_length_b                   9.46260(10)
_cell_length_c                   32.9769(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.6890(10)
_cell_angle_gamma                90
_cell_volume                     5642.33(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29303
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.7810
_cell_measurement_theta_min      3.3860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2740
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            71848
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.777
_diffrn_reflns_theta_min         3.394
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8626
_reflns_number_total             11621
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.005
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         11621
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0695
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1181P)²+8.6142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2118
_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 O(H,H) groups
2. Restrained distances
 S004-O17 \\sim S004-O16
 with sigma of 0.02
 S004-O15 \\sim S004-O14
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C019 \\sim O9: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(S004) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O17)
\\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(O19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O20) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 S004, O16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O17, S004
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O14, S004
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O15, S004
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(O16)=1-FVAR(1)
 Sof(O17)=FVAR(1)
 Sof(O15)=1-FVAR(2)
 Sof(O14)=FVAR(2)
 Fixed Sof: O21(0.5) H21a(0.5) H21b(0.5) O22(0.5) H22a(0.5) H22b(0.5)
6.a Riding coordinates:
 O18(H18a,H18b), O21(H21a,H21b), O20(H20a,H20b), O19(H19a,H19b), O22(H22a,H22b)
6.b Secondary CH2 refined with riding coordinates:
 C01R(H01a,H01b), C01U(H01c,H01e), C01Z(H01g,H01m), C022(H02a,H02b)
6.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00M(H00M), C00R(H00R), C00V(H00V), C00Y(H00Y), C010(H010),
 C012(H012), C014(H014), C016(H016), C017(H017), C01D(H01D), C01F(H01F),
 C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01N(H01N),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01S(H01S), C01T(H01T), C01V(H01V),
 C01W(H01W), C01X(H01X), C01Y(H01Y), C020(H020), C021(H021), C023(H023),
 C024(H024), C025(H025), C027(H027), C028(H028), C02A(H02c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.500000 0.70465(9) 0.250000 0.0413(2) Uani 1 2 d S T P . .
Zn3 Zn 0.55292(3) 0.33671(5) 0.52181(2) 0.04517(17) Uani 1 1 d . . . . .
Zn2 Zn 1.000000 0.21656(9) 0.250000 0.0438(2) Uani 1 2 d S T P . .
S004 S 0.87628(7) -0.23201(15) 0.53014(4) 0.0581(3) Uani 1 1 d D U . . .
Cl1 Cl 0.50368(9) 0.32462(19) 0.57940(4) 0.0807(5) Uani 1 1 d . . . . .
O11 O 0.53235(17) -0.3518(3) 0.52248(9) 0.0452(6) Uani 1 1 d . . . . .
O5 O 0.97781(18) 0.3123(4) 0.29904(9) 0.0547(8) Uani 1 1 d . . . . .
O4 O -0.45131(18) 0.8037(4) 0.29759(9) 0.0550(8) Uani 1 1 d . . . . .
O12 O 0.61929(19) -0.5075(3) 0.51254(11) 0.0571(8) Uani 1 1 d . . . . .
O6 O 0.8974(2) 0.4709(5) 0.26992(10) 0.0708(10) Uani 1 1 d . . . . .
O3 O -0.3871(2) 0.9541(5) 0.26465(10) 0.0718(11) Uani 1 1 d . . . . .
N3 N 0.7013(2) 0.5576(4) 0.38604(11) 0.0472(8) Uani 1 1 d . . . . .
O1 O 0.4379(2) 0.5832(5) 0.27849(12) 0.0735(11) Uani 1 1 d . . . . .
O8 O 0.07587(18) 0.0903(4) 0.27784(13) 0.0704(10) Uani 1 1 d . . . . .
N4 N 0.4382(2) 0.0216(4) 0.34656(11) 0.0494(9) Uani 1 1 d . . . . .
N2 N -0.1326(2) 1.0741(4) 0.37765(11) 0.0479(8) Uani 1 1 d . . . . .
N1 N 0.1080(2) 0.5291(4) 0.34358(13) 0.0522(9) Uani 1 1 d . . . . .
C00I C 0.6303(2) -0.1291(4) 0.51609(11) 0.0366(8) Uani 1 1 d . . . . .
H00I H 0.580195 -0.108018 0.514386 0.044 Uiso 1 1 calc R U . . .
O2 O 0.3293(2) 0.5931(6) 0.23997(11) 0.0908(15) Uani 1 1 d . . . . .
C00K C 0.6531(2) -0.2683(4) 0.51767(11) 0.0353(8) Uani 1 1 d . . . . .
C00L C -0.3620(2) 0.9408(4) 0.33683(12) 0.0397(8) Uani 1 1 d . . . . .
C00M C 0.7283(2) -0.3005(4) 0.52072(11) 0.0394(8) Uani 1 1 d . . . . .
H00M H 0.743769 -0.394177 0.521621 0.047 Uiso 1 1 calc R U . . .
C00N C 0.6815(2) -0.0203(4) 0.51701(11) 0.0396(8) Uani 1 1 d . . . . .
C00O C 0.5972(2) -0.3832(4) 0.51724(11) 0.0389(8) Uani 1 1 d . . . . .
C00P C 0.7796(2) -0.1929(4) 0.52241(12) 0.0407(8) Uani 1 1 d . . . . .
C00Q C -0.4021(2) 0.8982(5) 0.29575(12) 0.0445(9) Uani 1 1 d . . . . .
C00R C -0.3854(2) 0.8891(5) 0.37243(12) 0.0428(9) Uani 1 1 d . . . . .
H00R H -0.425081 0.826650 0.370711 0.051 Uiso 1 1 calc R U . . .
C00S C 0.1927(2) 0.0233(5) 0.31010(13) 0.0446(9) Uani 1 1 d . . . . .
C00T C 0.5325(2) 0.2484(5) 0.36436(13) 0.0464(9) Uani 1 1 d . . . . .
C00U C 0.9290(2) 0.4075(5) 0.29974(13) 0.0473(10) Uani 1 1 d . . . . .
C00V C 0.2655(2) -0.0091(5) 0.30718(13) 0.0466(10) Uani 1 1 d . . . . .
H00V H 0.284942 0.010873 0.283139 0.056 Uiso 1 1 calc R U . . .
O7 O 0.1717(2) 0.1331(6) 0.24543(13) 0.0905(15) Uani 1 1 d . . . . .
C00X C 0.9110(2) 0.4436(5) 0.34205(12) 0.0423(9) Uani 1 1 d . . . . .
C00Y C 0.7565(2) -0.0531(4) 0.52052(12) 0.0430(9) Uani 1 1 d . . . . .
H00Y H 0.791340 0.019060 0.521593 0.052 Uiso 1 1 calc R U . . .
C00Z C 0.3354(2) 0.5076(5) 0.30783(13) 0.0440(9) Uani 1 1 d . . . . .
C010 C -0.3024(2) 1.0338(5) 0.33993(13) 0.0460(9) Uani 1 1 d . . . . .
H010 H -0.286590 1.070060 0.316376 0.055 Uiso 1 1 calc R U . . .
C011 C 0.5878(2) 0.3626(5) 0.37303(13) 0.0464(10) Uani 1 1 d . . . . .
C012 C -0.3502(3) 0.9298(5) 0.41028(13) 0.0497(10) Uani 1 1 d . . . . .
H012 H -0.366471 0.895413 0.433961 0.060 Uiso 1 1 calc R U . . .
C013 C -0.2667(2) 1.0723(4) 0.37801(13) 0.0438(9) Uani 1 1 d . . . . .
C014 C 0.8524(2) 0.5326(5) 0.34704(13) 0.0450(9) Uani 1 1 d . . . . .
H014 H 0.823943 0.571371 0.324244 0.054 Uiso 1 1 calc R U . . .
O9 O 0.5905(2) 0.1527(4) 0.50834(16) 0.0827(11) Uani 1 1 d . U . . .
C016 C 0.9536(2) 0.3873(5) 0.37651(13) 0.0469(9) Uani 1 1 d . . . . .
H016 H 0.992122 0.325365 0.373528 0.056 Uiso 1 1 calc R U . . .
C017 C 0.2604(2) 0.4798(5) 0.30494(13) 0.0477(10) Uani 1 1 d . . . . .
H017 H 0.230103 0.499067 0.280606 0.057 Uiso 1 1 calc R U . . .
C018 C 0.8361(2) 0.5636(5) 0.38596(13) 0.0466(9) Uani 1 1 d . . . . .
C019 C 0.6569(3) 0.1314(5) 0.5143(2) 0.0793(11) Uani 1 1 d . U . . .
C01A C -0.0260(3) 0.8783(5) 0.36643(13) 0.0492(10) Uani 1 1 d . . . . .
C01B C 0.3687(3) 0.5660(6) 0.27235(14) 0.0535(11) Uani 1 1 d . . . . .
C01C C 0.0244(3) 0.7619(5) 0.35923(14) 0.0478(10) Uani 1 1 d . . . . .
C01D C 0.5047(3) 0.1724(5) 0.39518(14) 0.0529(11) Uani 1 1 d . . . . .
H01D H 0.517470 0.198224 0.422416 0.063 Uiso 1 1 calc R U . . .
C01E C 0.2298(3) 0.4238(5) 0.33754(14) 0.0504(10) Uani 1 1 d . . . . .
C01F C 0.6882(3) 0.4694(5) 0.41655(14) 0.0525(11) Uani 1 1 d . . . . .
H01F H 0.717674 0.474617 0.441787 0.063 Uiso 1 1 calc R U . . .
C01G C 0.3103(3) -0.0715(5) 0.33988(13) 0.0491(10) Uani 1 1 d . . . . .
C01H C 0.4618(3) 0.0955(6) 0.31572(14) 0.0585(12) Uani 1 1 d . . . . .
H01H H 0.445959 0.070772 0.288675 0.070 Uiso 1 1 calc R U . . .
C01I C -0.2913(3) 1.0209(5) 0.41298(13) 0.0493(10) Uani 1 1 d . . . . .
H01I H -0.267724 1.048265 0.438533 0.059 Uiso 1 1 calc R U . . .
C01J C 0.6576(3) 0.5541(5) 0.35037(15) 0.0562(11) Uani 1 1 d . . . . .
H01J H 0.666095 0.617389 0.329937 0.067 Uiso 1 1 calc R U . . .
C01K C 0.6323(3) 0.3733(5) 0.41072(13) 0.0505(10) Uani 1 1 d . . . . .
H01K H 0.623770 0.313981 0.432092 0.061 Uiso 1 1 calc R U . . .
C01L C 0.4587(3) 0.0600(6) 0.38544(14) 0.0546(11) Uani 1 1 d . . . . .
H01L H 0.441249 0.009081 0.406296 0.066 Uiso 1 1 calc R U . . .
C01M C 0.1440(3) 0.0869(6) 0.27483(15) 0.0542(11) Uani 1 1 d . . . . .
C01N C 0.8802(3) 0.5111(5) 0.41988(14) 0.0528(11) Uani 1 1 d . . . . .
H01N H 0.870406 0.534730 0.445994 0.063 Uiso 1 1 calc R U . . .
C01O C 0.5091(3) 0.2068(6) 0.32441(14) 0.0589(12) Uani 1 1 d . . . . .
H01O H 0.525958 0.255704 0.303017 0.071 Uiso 1 1 calc R U . . .
C01P C 0.9386(3) 0.4239(6) 0.41507(14) 0.0540(11) Uani 1 1 d . . . . .
H01P H 0.968272 0.389070 0.438015 0.065 Uiso 1 1 calc R U . . .
C01Q C 0.1654(3) -0.0028(6) 0.34710(15) 0.0597(13) Uani 1 1 d . . . . .
H01Q H 0.117196 0.022772 0.350078 0.072 Uiso 1 1 calc R U . . .
C01R C -0.1985(3) 1.1646(5) 0.38165(16) 0.0535(11) Uani 1 1 d . . . . .
H01A H -0.204018 1.235896 0.360325 0.064 Uiso 1 1 calc R U . . .
H01B H -0.192013 1.212137 0.407948 0.064 Uiso 1 1 calc R U . . .
C01S C 0.6005(3) 0.4599(5) 0.34295(14) 0.0550(11) Uani 1 1 d . . . . .
H01S H 0.570212 0.460685 0.317913 0.066 Uiso 1 1 calc R U . . .
C01T C 0.3799(3) 0.4808(6) 0.34440(14) 0.0580(12) Uani 1 1 d . . . . .
H01T H 0.430065 0.502000 0.347116 0.070 Uiso 1 1 calc R U . . .
C01U C 0.7684(3) 0.6508(5) 0.39117(17) 0.0566(11) Uani 1 1 d . . . . .
H01C H 0.774306 0.693603 0.418136 0.068 Uiso 1 1 calc R U . . .
H01E H 0.762416 0.725827 0.370953 0.068 Uiso 1 1 calc R U . . .
C01V C 0.0635(3) 0.6850(6) 0.39076(15) 0.0562(11) Uani 1 1 d . . . . .
H01V H 0.062101 0.712247 0.417753 0.067 Uiso 1 1 calc R U . . .
C01W C 0.1043(3) 0.5690(6) 0.38250(16) 0.0599(12) Uani 1 1 d . . . . .
H01W H 0.129513 0.517378 0.403967 0.072 Uiso 1 1 calc R U . . .
C01X C -0.0511(3) 0.8944(6) 0.40471(15) 0.0615(13) Uani 1 1 d . . . . .
H01X H -0.032196 0.837811 0.426701 0.074 Uiso 1 1 calc R U . . .
C01Y C 0.0324(3) 0.7205(6) 0.31957(16) 0.0656(14) Uani 1 1 d . . . . .
H01Y H 0.009435 0.772346 0.297504 0.079 Uiso 1 1 calc R U . . .
C01Z C 0.3903(3) -0.1052(5) 0.33638(16) 0.0563(11) Uani 1 1 d . . . . .
H01G H 0.406996 -0.181765 0.354888 0.068 Uiso 1 1 calc R U . . .
H01M H 0.394565 -0.135860 0.308722 0.068 Uiso 1 1 calc R U . . .
C020 C -0.0549(3) 0.9683(6) 0.33576(16) 0.0637(13) Uani 1 1 d . . . . .
H020 H -0.037929 0.963572 0.310420 0.076 Uiso 1 1 calc R U . . .
C021 C -0.1079(3) 1.0644(6) 0.34178(16) 0.0609(12) Uani 1 1 d . . . . .
H021 H -0.126922 1.123879 0.320489 0.073 Uiso 1 1 calc R U . . .
C022 C 0.1485(3) 0.3982(5) 0.33505(19) 0.0617(13) Uani 1 1 d . . . . .
H02A H 0.129764 0.363764 0.307935 0.074 Uiso 1 1 calc R U . . .
H02B H 0.139684 0.325824 0.354667 0.074 Uiso 1 1 calc R U . . .
C023 C -0.1033(3) 0.9937(6) 0.40916(15) 0.0616(13) Uani 1 1 d . . . . .
H023 H -0.119074 1.005995 0.434606 0.074 Uiso 1 1 calc R U . . .
C024 C 0.0737(3) 0.6046(6) 0.31263(16) 0.0630(13) Uani 1 1 d . . . . .
H024 H 0.077948 0.578101 0.285879 0.076 Uiso 1 1 calc R U . . .
C025 C 0.2807(3) -0.1021(7) 0.37533(15) 0.0678(15) Uani 1 1 d . . . . .
H025 H 0.309521 -0.147553 0.396858 0.081 Uiso 1 1 calc R U . . .
O10 O 0.7006(3) 0.2230(5) 0.5187(3) 0.172(4) Uani 1 1 d . . . . .
C027 C 0.3501(3) 0.4230(9) 0.37659(16) 0.085(2) Uani 1 1 d . . . . .
H027 H 0.380412 0.405298 0.401034 0.102 Uiso 1 1 calc R U . . .
C028 C 0.2755(3) 0.3906(8) 0.37331(16) 0.0748(17) Uani 1 1 d . . . . .
H028 H 0.256258 0.347111 0.394871 0.090 Uiso 1 1 calc R U . . .
O14 O 0.8972(6) -0.2253(16) 0.4903(3) 0.091(4) Uani 0.55(2) 1 d D U P A 1
C02A C 0.2092(3) -0.0657(8) 0.37885(16) 0.0756(17) Uani 1 1 d . . . . .
H02C H 0.190246 -0.083957 0.403130 0.091 Uiso 1 1 calc R U . . .
O13 O 0.8808(4) -0.3897(8) 0.5283(2) 0.137(2) Uani 1 1 d . U . . .
O18 O 0.2709(5) 0.3143(8) 0.2104(2) 0.159(3) Uani 1 1 d . . . . .
H18A H 0.244993 0.245499 0.216985 0.239 Uiso 1 1 d R U . . .
H18B H 0.293513 0.388359 0.219715 0.239 Uiso 1 1 d R U . . .
O17 O 0.9005(5) -0.2097(10) 0.5711(2) 0.089(3) Uani 0.584(12) 1 d D U P A 1
O21 O 0.9382(5) 0.1560(11) 0.5067(3) 0.090(3) Uani 0.5 1 d . . P . .
H21A H 0.914025 0.180920 0.484008 0.135 Uiso 0.5 1 d R U P . .
H21B H 0.943425 0.071620 0.515408 0.135 Uiso 0.5 1 d R U P . .
O20 O 0.8134(6) 0.2881(11) 0.4797(3) 0.201(4) Uani 1 1 d . U . . .
H20A H 0.850677 0.254404 0.494823 0.301 Uiso 1 1 d R U . . .
H20B H 0.767277 0.302394 0.479013 0.301 Uiso 1 1 d R U . . .
O16 O 0.9096(6) -0.0988(12) 0.5483(4) 0.089(4) Uani 0.416(12) 1 d D U P A 2
O19 O 0.7952(9) 0.7947(17) 0.2840(5) 0.289(7) Uani 1 1 d . U . . .
H19A H 0.765570 0.864452 0.281567 0.434 Uiso 1 1 d R U . . .
H19B H 0.764470 0.731082 0.274846 0.434 Uiso 1 1 d R U . . .
O22 O 0.9614(8) 0.3502(17) 0.5173(4) 0.136(5) Uani 0.5 1 d . . P . .
H22A H 0.960081 0.420360 0.533237 0.204 Uiso 0.5 1 d R U P . .
H22B H 0.993091 0.306530 0.533937 0.204 Uiso 0.5 1 d R U P . .
O15 O 0.9110(6) -0.1527(16) 0.5022(4) 0.082(5) Uani 0.45(2) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.938(3) 1_655 ?
Zn1 O4 1.938(3) 2 ?
Zn1 O1 1.943(4) . ?
Zn1 O1 1.943(3) 2_655 ?
Zn3 Cl1 2.2096(15) . ?
Zn3 O11 1.992(3) 3_656 ?
Zn3 O12 1.958(3) 1_565 ?
Zn3 O9 1.945(4) . ?
Zn2 O5 1.943(3) . ?
Zn2 O5 1.943(3) 2_755 ?
Zn2 O8 1.961(4) 2_655 ?
Zn2 O8 1.961(4) 1_655 ?
S004 C00P 1.788(4) . ?
S004 O14 1.419(9) . ?
S004 O13 1.496(8) . ?
S004 O17 1.380(8) . ?
S004 O16 1.490(11) . ?
S004 O15 1.403(9) . ?
O11 C00O 1.254(5) . ?
O5 C00U 1.270(6) . ?
O4 C00Q 1.275(6) . ?
O12 C00O 1.259(5) . ?
O6 C00U 1.228(6) . ?
O3 C00Q 1.217(5) . ?
N3 C01F 1.353(6) . ?
N3 C01J 1.330(6) . ?
N3 C01U 1.500(6) . ?
O1 C01B 1.261(6) . ?
O8 C01M 1.261(6) . ?
N4 C01H 1.352(7) . ?
N4 C01L 1.337(6) . ?
N4 C01Z 1.495(6) . ?
N2 C01R 1.497(6) . ?
N2 C021 1.324(6) . ?
N2 C023 1.340(6) . ?
N1 C01W 1.348(7) . ?
N1 C022 1.489(6) . ?
N1 C024 1.331(7) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.381(5) . ?
C00I C00N 1.387(6) . ?
O2 C01B 1.232(6) . ?
C00K C00M 1.396(6) . ?
C00K C00O 1.490(6) . ?
C00L C00Q 1.505(6) . ?
C00L C00R 1.390(6) . ?
C00L C010 1.392(6) . ?
C00M H00M 0.9300 . ?
C00M C00P 1.379(6) . ?
C00N C00Y 1.394(6) . ?
C00N C019 1.503(6) . ?
C00P C00Y 1.386(6) . ?
C00R H00R 0.9300 . ?
C00R C012 1.380(6) . ?
C00S C00V 1.380(6) . ?
C00S C01M 1.492(6) . ?
C00S C01Q 1.400(6) . ?
C00T C011 1.480(7) . ?
C00T C01D 1.395(7) . ?
C00T C01O 1.387(6) . ?
C00U C00X 1.514(6) . ?
C00V H00V 0.9300 . ?
C00V C01G 1.394(6) . ?
O7 C01M 1.232(6) . ?
C00X C014 1.389(6) . ?
C00X C016 1.394(6) . ?
C00Y H00Y 0.9300 . ?
C00Z C017 1.383(6) . ?
C00Z C01B 1.495(6) . ?
C00Z C01T 1.384(6) . ?
C010 H010 0.9300 . ?
C010 C013 1.384(6) . ?
C011 C01K 1.395(6) . ?
C011 C01S 1.395(7) . ?
C012 H012 0.9300 . ?
C012 C01I 1.373(7) . ?
C013 C01I 1.381(6) . ?
C013 C01R 1.510(6) . ?
C014 H014 0.9300 . ?
C014 C018 1.387(6) . ?
O9 C019 1.218(7) . ?
C016 H016 0.9300 . ?
C016 C01P 1.380(6) . ?
C017 H017 0.9300 . ?
C017 C01E 1.382(6) . ?
C018 C01N 1.381(7) . ?
C018 C01U 1.515(6) . ?
C019 O10 1.173(8) . ?
C01A C01C 1.473(7) . ?
C01A C01X 1.408(7) . ?
C01A C020 1.372(7) . ?
C01C C01V 1.386(7) . ?
C01C C01Y 1.392(7) . ?
C01D H01D 0.9300 . ?
C01D C01L 1.366(7) . ?
C01E C022 1.494(7) . ?
C01E C028 1.386(7) . ?
C01F H01F 0.9300 . ?
C01F C01K 1.361(7) . ?
C01G C01Z 1.515(7) . ?
C01G C025 1.382(7) . ?
C01H H01H 0.9300 . ?
C01H C01O 1.367(8) . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C01J C01S 1.368(8) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01N H01N 0.9300 . ?
C01N C01P 1.373(7) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01Q C02A 1.365(8) . ?
C01R H01A 0.9700 . ?
C01R H01B 0.9700 . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
C01T C027 1.369(8) . ?
C01U H01C 0.9700 . ?
C01U H01E 0.9700 . ?
C01V H01V 0.9300 . ?
C01V C01W 1.374(7) . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?
C01X C023 1.360(7) . ?
C01Y H01Y 0.9300 . ?
C01Y C024 1.367(8) . ?
C01Z H01G 0.9700 . ?
C01Z H01M 0.9700 . ?
C020 H020 0.9300 . ?
C020 C021 1.361(8) . ?
C021 H021 0.9300 . ?
C022 H02A 0.9700 . ?
C022 H02B 0.9700 . ?
C023 H023 0.9300 . ?
C024 H024 0.9300 . ?
C025 H025 0.9300 . ?
C025 C02A 1.370(8) . ?
C027 H027 0.9300 . ?
C027 C028 1.385(9) . ?
C028 H028 0.9300 . ?
C02A H02C 0.9300 . ?
O18 H18A 0.8502 . ?
O18 H18B 0.8498 . ?
O21 H21A 0.8502 . ?
O21 H21B 0.8495 . ?
O20 H20A 0.8496 . ?
O20 H20B 0.8503 . ?
O19 H19A 0.8500 . ?
O19 H19B 0.8504 . ?
O22 H22A 0.8500 . ?
O22 H22B 0.8502 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O4 122.2(2) 1_655 2 ?
O4 Zn1 O1 97.37(16) 1_655 . ?
O4 Zn1 O1 116.34(15) 2 . ?
O4 Zn1 O1 97.37(16) 2 2_655 ?
O4 Zn1 O1 116.34(15) 1_655 2_655 ?
O1 Zn1 O1 107.4(3) 2_655 . ?
O11 Zn3 Cl1 105.45(10) 3_656 . ?
O12 Zn3 Cl1 120.29(12) 1_565 . ?
O12 Zn3 O11 105.69(14) 1_565 3_656 ?
O9 Zn3 Cl1 110.26(16) . . ?
O9 Zn3 O11 99.26(16) . 3_656 ?
O9 Zn3 O12 113.24(16) . 1_565 ?
O5 Zn2 O5 124.4(2) 2_755 . ?
O5 Zn2 O8 96.15(16) 2_755 2_655 ?
O5 Zn2 O8 117.45(15) . 2_655 ?
O5 Zn2 O8 96.15(16) . 1_655 ?
O5 Zn2 O8 117.45(15) 2_755 1_655 ?
O8 Zn2 O8 105.0(3) 2_655 1_655 ?
O14 S004 C00P 104.0(4) . . ?
O14 S004 O13 89.1(7) . . ?
O13 S004 C00P 105.0(3) . . ?
O13 S004 O16 147.0(6) . . ?
O17 S004 C00P 106.8(4) . . ?
O17 S004 O14 144.0(7) . . ?
O17 S004 O13 100.4(5) . . ?
O16 S004 C00P 103.0(5) . . ?
O15 S004 C00P 108.6(5) . . ?
O15 S004 O13 118.3(7) . . ?
O15 S004 O16 67.4(8) . . ?
C00O O11 Zn3 125.1(3) . 3_656 ?
C00U O5 Zn2 124.8(3) . . ?
C00Q O4 Zn1 123.4(3) . 1_455 ?
C00O O12 Zn3 118.0(3) . 1_545 ?
C01F N3 C01U 120.1(4) . . ?
C01J N3 C01F 119.9(4) . . ?
C01J N3 C01U 119.8(4) . . ?
C01B O1 Zn1 129.4(3) . . ?
C01M O8 Zn2 128.4(4) . 1_455 ?
C01H N4 C01Z 118.8(4) . . ?
C01L N4 C01H 120.3(4) . . ?
C01L N4 C01Z 120.9(4) . . ?
C021 N2 C01R 119.5(4) . . ?
C021 N2 C023 120.4(4) . . ?
C023 N2 C01R 119.9(4) . . ?
C01W N1 C022 120.1(5) . . ?
C01W N1 C024 120.1(4) . . ?
C024 N1 C022 119.7(4) . . ?
C00K C00I H00I 119.7 . . ?
C00K C00I C00N 120.6(4) . . ?
C00N C00I H00I 119.7 . . ?
C00I C00K C00M 119.9(4) . . ?
C00I C00K C00O 119.6(4) . . ?
C00M C00K C00O 120.5(3) . . ?
C00R C00L C00Q 119.9(4) . . ?
C00R C00L C010 119.0(4) . . ?
C010 C00L C00Q 121.0(4) . . ?
C00K C00M H00M 120.1 . . ?
C00P C00M C00K 119.8(4) . . ?
C00P C00M H00M 120.1 . . ?
C00I C00N C00Y 119.2(4) . . ?
C00I C00N C019 120.9(4) . . ?
C00Y C00N C019 120.0(4) . . ?
O11 C00O O12 124.2(4) . . ?
O11 C00O C00K 118.9(4) . . ?
O12 C00O C00K 116.9(4) . . ?
C00M C00P S004 120.3(3) . . ?
C00M C00P C00Y 120.2(4) . . ?
C00Y C00P S004 119.4(3) . . ?
O4 C00Q C00L 113.9(4) . . ?
O3 C00Q O4 125.7(4) . . ?
O3 C00Q C00L 120.4(4) . . ?
C00L C00R H00R 119.7 . . ?
C012 C00R C00L 120.5(4) . . ?
C012 C00R H00R 119.7 . . ?
C00V C00S C01M 120.9(4) . . ?
C00V C00S C01Q 118.6(4) . . ?
C01Q C00S C01M 120.5(4) . . ?
C01D C00T C011 122.7(4) . . ?
C01O C00T C011 120.4(4) . . ?
C01O C00T C01D 116.8(5) . . ?
O5 C00U C00X 114.5(4) . . ?
O6 C00U O5 126.0(4) . . ?
O6 C00U C00X 119.5(4) . . ?
C00S C00V H00V 119.7 . . ?
C00S C00V C01G 120.7(4) . . ?
C01G C00V H00V 119.7 . . ?
C014 C00X C00U 120.7(4) . . ?
C014 C00X C016 119.3(4) . . ?
C016 C00X C00U 120.0(4) . . ?
C00N C00Y H00Y 119.8 . . ?
C00P C00Y C00N 120.3(4) . . ?
C00P C00Y H00Y 119.8 . . ?
C017 C00Z C01B 121.3(4) . . ?
C017 C00Z C01T 119.0(4) . . ?
C01T C00Z C01B 119.8(4) . . ?
C00L C010 H010 119.9 . . ?
C013 C010 C00L 120.2(4) . . ?
C013 C010 H010 119.9 . . ?
C01K C011 C00T 121.7(4) . . ?
C01S C011 C00T 121.2(4) . . ?
C01S C011 C01K 117.0(5) . . ?
C00R C012 H012 120.0 . . ?
C01I C012 C00R 120.0(4) . . ?
C01I C012 H012 120.0 . . ?
C010 C013 C01R 120.5(4) . . ?
C01I C013 C010 119.9(4) . . ?
C01I C013 C01R 119.6(4) . . ?
C00X C014 H014 119.9 . . ?
C018 C014 C00X 120.1(4) . . ?
C018 C014 H014 119.9 . . ?
C019 O9 Zn3 119.0(4) . . ?
C00X C016 H016 120.1 . . ?
C01P C016 C00X 119.8(4) . . ?
C01P C016 H016 120.1 . . ?
C00Z C017 H017 119.4 . . ?
C00Z C017 C01E 121.2(4) . . ?
C01E C017 H017 119.4 . . ?
C014 C018 C01U 120.0(4) . . ?
C01N C018 C014 120.0(4) . . ?
C01N C018 C01U 120.0(4) . . ?
O9 C019 C00N 116.7(5) . . ?
O10 C019 C00N 120.4(5) . . ?
O10 C019 O9 122.9(5) . . ?
C01X C01A C01C 120.7(4) . . ?
C020 C01A C01C 122.1(4) . . ?
C020 C01A C01X 117.0(5) . . ?
O1 C01B C00Z 115.2(4) . . ?
O2 C01B O1 124.7(4) . . ?
O2 C01B C00Z 120.2(4) . . ?
C01V C01C C01A 122.7(4) . . ?
C01Y C01C C01A 120.6(4) . . ?
C01Y C01C C01V 116.6(5) . . ?
C00T C01D H01D 119.9 . . ?
C01L C01D C00T 120.1(4) . . ?
C01L C01D H01D 119.9 . . ?
C017 C01E C022 121.4(4) . . ?
C017 C01E C028 119.3(4) . . ?
C028 C01E C022 119.3(5) . . ?
N3 C01F H01F 119.6 . . ?
N3 C01F C01K 120.7(4) . . ?
C01K C01F H01F 119.6 . . ?
C00V C01G C01Z 120.1(4) . . ?
C025 C01G C00V 119.3(4) . . ?
C025 C01G C01Z 120.6(4) . . ?
N4 C01H H01H 120.1 . . ?
N4 C01H C01O 119.8(4) . . ?
C01O C01H H01H 120.1 . . ?
C012 C01I C013 120.5(4) . . ?
C012 C01I H01I 119.8 . . ?
C013 C01I H01I 119.8 . . ?
N3 C01J H01J 119.1 . . ?
N3 C01J C01S 121.7(4) . . ?
C01S C01J H01J 119.1 . . ?
C011 C01K H01K 119.7 . . ?
C01F C01K C011 120.7(4) . . ?
C01F C01K H01K 119.7 . . ?
N4 C01L C01D 121.4(5) . . ?
N4 C01L H01L 119.3 . . ?
C01D C01L H01L 119.3 . . ?
O8 C01M C00S 116.0(4) . . ?
O7 C01M O8 124.4(5) . . ?
O7 C01M C00S 119.5(4) . . ?
C018 C01N H01N 120.0 . . ?
C01P C01N C018 120.0(4) . . ?
C01P C01N H01N 120.0 . . ?
C00T C01O H01O 119.2 . . ?
C01H C01O C00T 121.6(5) . . ?
C01H C01O H01O 119.2 . . ?
C016 C01P H01P 119.7 . . ?
C01N C01P C016 120.7(4) . . ?
C01N C01P H01P 119.7 . . ?
C00S C01Q H01Q 119.8 . . ?
C02A C01Q C00S 120.4(5) . . ?
C02A C01Q H01Q 119.8 . . ?
N2 C01R C013 108.9(4) . . ?
N2 C01R H01A 109.9 . . ?
N2 C01R H01B 109.9 . . ?
C013 C01R H01A 109.9 . . ?
C013 C01R H01B 109.9 . . ?
H01A C01R H01B 108.3 . . ?
C011 C01S H01S 120.1 . . ?
C01J C01S C011 119.9(4) . . ?
C01J C01S H01S 120.1 . . ?
C00Z C01T H01T 120.0 . . ?
C027 C01T C00Z 120.1(5) . . ?
C027 C01T H01T 120.0 . . ?
N3 C01U C018 109.5(4) . . ?
N3 C01U H01C 109.8 . . ?
N3 C01U H01E 109.8 . . ?
C018 C01U H01C 109.8 . . ?
C018 C01U H01E 109.8 . . ?
H01C C01U H01E 108.2 . . ?
C01C C01V H01V 119.7 . . ?
C01W C01V C01C 120.6(5) . . ?
C01W C01V H01V 119.7 . . ?
N1 C01W C01V 120.7(5) . . ?
N1 C01W H01W 119.7 . . ?
C01V C01W H01W 119.7 . . ?
C01A C01X H01X 120.4 . . ?
C023 C01X C01A 119.2(5) . . ?
C023 C01X H01X 120.4 . . ?
C01C C01Y H01Y 119.5 . . ?
C024 C01Y C01C 120.9(5) . . ?
C024 C01Y H01Y 119.5 . . ?
N4 C01Z C01G 110.7(4) . . ?
N4 C01Z H01G 109.5 . . ?
N4 C01Z H01M 109.5 . . ?
C01G C01Z H01G 109.5 . . ?
C01G C01Z H01M 109.5 . . ?
H01G C01Z H01M 108.1 . . ?
C01A C020 H020 119.4 . . ?
C021 C020 C01A 121.2(5) . . ?
C021 C020 H020 119.4 . . ?
N2 C021 C020 120.6(5) . . ?
N2 C021 H021 119.7 . . ?
C020 C021 H021 119.7 . . ?
N1 C022 C01E 111.6(4) . . ?
N1 C022 H02A 109.3 . . ?
N1 C022 H02B 109.3 . . ?
C01E C022 H02A 109.3 . . ?
C01E C022 H02B 109.3 . . ?
H02A C022 H02B 108.0 . . ?
N2 C023 C01X 121.4(5) . . ?
N2 C023 H023 119.3 . . ?
C01X C023 H023 119.3 . . ?
N1 C024 C01Y 121.0(5) . . ?
N1 C024 H024 119.5 . . ?
C01Y C024 H024 119.5 . . ?
C01G C025 H025 119.9 . . ?
C02A C025 C01G 120.2(5) . . ?
C02A C025 H025 119.9 . . ?
C01T C027 H027 119.5 . . ?
C01T C027 C028 121.0(5) . . ?
C028 C027 H027 119.5 . . ?
C01E C028 H028 120.4 . . ?
C027 C028 C01E 119.3(5) . . ?
C027 C028 H028 120.4 . . ?
C01Q C02A C025 120.7(5) . . ?
C01Q C02A H02C 119.6 . . ?
C025 C02A H02C 119.6 . . ?
H18A O18 H18B 142.9 . . ?
H21A O21 H21B 125.4 . . ?
H20A O20 H20B 141.9 . . ?
H19A O19 H19B 97.8 . . ?
H22A O22 H22B 93.0 . . ?

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 O4 C00Q O3 11.9(7) 1_455 . . . ?
Zn1 O4 C00Q C00L -169.1(3) 1_455 . . . ?
Zn1 O1 C01B O2 21.6(9) . . . . ?
Zn1 O1 C01B C00Z -158.8(4) . . . . ?
Zn3 O11 C00O O12 -80.2(5) 3_656 . . . ?
Zn3 O11 C00O C00K 101.6(4) 3_656 . . . ?
Zn3 O12 C00O O11 -9.3(6) 1_545 . . . ?
Zn3 O12 C00O C00K 169.0(3) 1_545 . . . ?
Zn3 O9 C019 C00N 160.2(4) . . . . ?
Zn3 O9 C019 O10 -18.1(12) . . . . ?
Zn2 O5 C00U O6 -13.3(7) . . . . ?
Zn2 O5 C00U C00X 167.7(3) . . . . ?
Zn2 O8 C01M C00S 156.7(4) 1_455 . . . ?
Zn2 O8 C01M O7 -22.6(8) 1_455 . . . ?
S004 C00P C00Y C00N -176.1(3) . . . . ?
O5 C00U C00X C014 -171.9(4) . . . . ?
O5 C00U C00X C016 8.2(6) . . . . ?
O6 C00U C00X C014 9.0(6) . . . . ?
O6 C00U C00X C016 -170.9(4) . . . . ?
N3 C01F C01K C011 0.6(7) . . . . ?
N3 C01J C01S C011 -1.1(7) . . . . ?
N4 C01H C01O C00T -1.4(8) . . . . ?
C00I C00K C00M C00P 0.4(5) . . . . ?
C00I C00K C00O O11 -12.0(5) . . . . ?
C00I C00K C00O O12 169.6(4) . . . . ?
C00I C00N C00Y C00P 1.0(6) . . . . ?
C00I C00N C019 O9 -5.1(9) . . . . ?
C00I C00N C019 O10 173.3(8) . . . . ?
C00K C00I C00N C00Y -1.5(6) . . . . ?
C00K C00I C00N C019 178.5(5) . . . . ?
C00K C00M C00P S004 175.3(3) . . . . ?
C00K C00M C00P C00Y -0.9(6) . . . . ?
C00L C00R C012 C01I -0.6(7) . . . . ?
C00L C010 C013 C01I -1.5(7) . . . . ?
C00L C010 C013 C01R 175.5(4) . . . . ?
C00M C00K C00O O11 166.3(4) . . . . ?
C00M C00K C00O O12 -12.0(5) . . . . ?
C00M C00P C00Y C00N 0.2(6) . . . . ?
C00N C00I C00K C00M 0.8(5) . . . . ?
C00N C00I C00K C00O 179.1(3) . . . . ?
C00O C00K C00M C00P -177.9(3) . . . . ?
C00Q C00L C00R C012 -178.6(4) . . . . ?
C00Q C00L C010 C013 179.6(4) . . . . ?
C00R C00L C00Q O4 -6.8(6) . . . . ?
C00R C00L C00Q O3 172.2(4) . . . . ?
C00R C00L C010 C013 0.8(6) . . . . ?
C00R C012 C01I C013 -0.1(7) . . . . ?
C00S C00V C01G C01Z -179.4(4) . . . . ?
C00S C00V C01G C025 0.7(7) . . . . ?
C00S C01Q C02A C025 1.1(9) . . . . ?
C00T C011 C01K C01F 172.8(4) . . . . ?
C00T C011 C01S C01J -172.5(4) . . . . ?
C00T C01D C01L N4 -1.2(7) . . . . ?
C00U C00X C014 C018 179.4(4) . . . . ?
C00U C00X C016 C01P 178.0(4) . . . . ?
C00V C00S C01M O8 168.3(5) . . . . ?
C00V C00S C01M O7 -12.4(8) . . . . ?
C00V C00S C01Q C02A -3.2(8) . . . . ?
C00V C01G C01Z N4 84.4(5) . . . . ?
C00V C01G C025 C02A -2.9(9) . . . . ?
C00X C014 C018 C01N 2.8(7) . . . . ?
C00X C014 C018 C01U -174.9(4) . . . . ?
C00X C016 C01P C01N 2.4(7) . . . . ?
C00Y C00N C019 O9 174.9(6) . . . . ?
C00Y C00N C019 O10 -6.7(11) . . . . ?
C00Z C017 C01E C022 177.9(4) . . . . ?
C00Z C017 C01E C028 -2.2(8) . . . . ?
C00Z C01T C027 C028 -0.1(11) . . . . ?
C010 C00L C00Q O4 174.4(4) . . . . ?
C010 C00L C00Q O3 -6.5(7) . . . . ?
C010 C00L C00R C012 0.2(6) . . . . ?
C010 C013 C01I C012 1.1(7) . . . . ?
C010 C013 C01R N2 -82.3(5) . . . . ?
C011 C00T C01D C01L -174.3(4) . . . . ?
C011 C00T C01O C01H 175.7(5) . . . . ?
C014 C00X C016 C01P -2.0(6) . . . . ?
C014 C018 C01N C01P -2.4(7) . . . . ?
C014 C018 C01U N3 81.3(5) . . . . ?
C016 C00X C014 C018 -0.7(6) . . . . ?
C017 C00Z C01B O1 -178.2(5) . . . . ?
C017 C00Z C01B O2 1.5(8) . . . . ?
C017 C00Z C01T C027 2.2(8) . . . . ?
C017 C01E C022 N1 -82.6(6) . . . . ?
C017 C01E C028 C027 4.3(9) . . . . ?
C018 C01N C01P C016 -0.3(8) . . . . ?
C019 C00N C00Y C00P -179.0(5) . . . . ?
C01A C01C C01V C01W 173.8(5) . . . . ?
C01A C01C C01Y C024 -174.0(5) . . . . ?
C01A C01X C023 N2 1.6(9) . . . . ?
C01A C020 C021 N2 0.5(9) . . . . ?
C01B C00Z C017 C01E 179.0(4) . . . . ?
C01B C00Z C01T C027 -177.9(6) . . . . ?
C01C C01A C01X C023 -173.3(5) . . . . ?
C01C C01A C020 C021 172.2(5) . . . . ?
C01C C01V C01W N1 1.1(8) . . . . ?
C01C C01Y C024 N1 -0.8(9) . . . . ?
C01D C00T C011 C01K 20.3(7) . . . . ?
C01D C00T C011 C01S -163.4(4) . . . . ?
C01D C00T C01O C01H -0.8(7) . . . . ?
C01F N3 C01J C01S -2.2(7) . . . . ?
C01F N3 C01U C018 76.5(5) . . . . ?
C01G C025 C02A C01Q 2.0(10) . . . . ?
C01H N4 C01L C01D -1.1(7) . . . . ?
C01H N4 C01Z C01G -103.1(5) . . . . ?
C01I C013 C01R N2 94.7(5) . . . . ?
C01J N3 C01F C01K 2.4(7) . . . . ?
C01J N3 C01U C018 -98.6(5) . . . . ?
C01K C011 C01S C01J 3.9(7) . . . . ?
C01L N4 C01H C01O 2.4(7) . . . . ?
C01L N4 C01Z C01G 78.3(5) . . . . ?
C01M C00S C00V C01G -178.5(4) . . . . ?
C01M C00S C01Q C02A 177.6(5) . . . . ?
C01N C018 C01U N3 -96.4(5) . . . . ?
C01O C00T C011 C01K -155.9(5) . . . . ?
C01O C00T C011 C01S 20.4(7) . . . . ?
C01O C00T C01D C01L 2.1(7) . . . . ?
C01Q C00S C00V C01G 2.4(7) . . . . ?
C01Q C00S C01M O8 -12.6(7) . . . . ?
C01Q C00S C01M O7 166.7(5) . . . . ?
C01R N2 C021 C020 -170.8(5) . . . . ?
C01R N2 C023 C01X 169.7(5) . . . . ?
C01R C013 C01I C012 -175.9(4) . . . . ?
C01S C011 C01K C01F -3.7(7) . . . . ?
C01T C00Z C017 C01E -1.1(7) . . . . ?
C01T C00Z C01B O1 1.9(7) . . . . ?
C01T C00Z C01B O2 -178.4(5) . . . . ?
C01T C027 C028 C01E -3.2(11) . . . . ?
C01U N3 C01F C01K -172.6(4) . . . . ?
C01U N3 C01J C01S 172.9(4) . . . . ?
C01U C018 C01N C01P 175.4(4) . . . . ?
C01V C01C C01Y C024 3.6(8) . . . . ?
C01W N1 C022 C01E -82.4(6) . . . . ?
C01W N1 C024 C01Y -2.1(8) . . . . ?
C01X C01A C01C C01V -16.1(7) . . . . ?
C01X C01A C01C C01Y 161.4(5) . . . . ?
C01X C01A C020 C021 -2.9(8) . . . . ?
C01Y C01C C01V C01W -3.8(7) . . . . ?
C01Z N4 C01H C01O -176.2(5) . . . . ?
C01Z N4 C01L C01D 177.5(4) . . . . ?
C01Z C01G C025 C02A 177.2(5) . . . . ?
C020 C01A C01C C01V 169.1(5) . . . . ?
C020 C01A C01C C01Y -13.5(7) . . . . ?
C020 C01A C01X C023 1.8(8) . . . . ?
C021 N2 C01R C013 97.3(5) . . . . ?
C021 N2 C023 C01X -4.1(8) . . . . ?
C022 N1 C01W C01V -176.2(4) . . . . ?
C022 N1 C024 C01Y 176.0(5) . . . . ?
C022 C01E C028 C027 -175.8(6) . . . . ?
C023 N2 C01R C013 -76.6(5) . . . . ?
C023 N2 C021 C020 3.1(8) . . . . ?
C024 N1 C01W C01V 1.9(7) . . . . ?
C024 N1 C022 C01E 99.5(6) . . . . ?
C025 C01G C01Z N4 -95.7(6) . . . . ?
C028 C01E C022 N1 97.4(6) . . . . ?
O14 S004 C00P C00M 99.6(7) . . . . ?
O14 S004 C00P C00Y -84.2(7) . . . . ?
O13 S004 C00P C00M 6.7(5) . . . . ?
O13 S004 C00P C00Y -177.0(4) . . . . ?
O17 S004 C00P C00M -99.3(5) . . . . ?
O17 S004 C00P C00Y 77.0(5) . . . . ?
O16 S004 C00P C00M -155.6(6) . . . . ?
O16 S004 C00P C00Y 20.6(6) . . . . ?
O15 S004 C00P C00M 134.2(8) . . . . ?
O15 S004 C00P C00Y -49.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Moisture-sensitive,Light-sensitive
_exptl_crystal_preparation       Luminescent
