# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
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data_mk24fin
_database_code_depnum_ccdc_archive 'CCDC 2016285'
loop_
_audit_author_name
_audit_author_address
'Daut R. Islamov'
;Kazan Federal University
Russia
;
_audit_update_record             
;
2020-07-14 deposited with the CCDC.	2020-09-29 downloaded from the CCDC.
;
_audit_creation_date             2020-04-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H88 N4 O16 Zn2, 4(C5 H5 N), C5 H7 N'
_chemical_formula_sum            'C133 H115 N9 O16 Zn2'
_chemical_formula_weight         2226.07
_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 0.0047 0.0021 '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 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0148 0.0078 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2256 1.7779 '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                   14.070(3)
_cell_length_b                   14.720(3)
_cell_length_c                   15.430(3)
_cell_angle_alpha                66.56(3)
_cell_angle_beta                 67.55(3)
_cell_angle_gamma                76.46(3)
_cell_volume                     2697.1(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.7
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56420
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        28.417
_diffrn_reflns_theta_max         30.955
_diffrn_reflns_theta_min         1.691
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79313
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10727
_reflns_number_total             12169
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         12169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²+1.4712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1203
_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) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C72) = Uanis(C69) = Uanis(C71) = Uanis(C70) = Uanis(C68) = Uanis(N5)
Uanis(C50) = Uanis(N6)
3. Others
 Fixed Sof: N3(0.5) C50(0.5) H50(0.5) H56A(0.5) H57A(0.5) C58(0.5) H58(0.5)
 C61(0.5) H61(0.5) C62(0.5) H62(0.5) C65(0.5) H65(0.5) C67(0.5) H67(0.5)
 C68(0.5) H68(0.5) C69(0.5) H69(0.5) C70(0.5) H70(0.5) N5(0.5) C71(0.5)
 H71(0.5) C72(0.5) H72(0.5) N6(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C30(H30A,H30B), C42(H42A,H42B), C43(H43A,H43B), C46(H46A,H46B),
 C49(H49A,H49B)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C14(H14), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
 C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C31(H31), C32(H32),
  C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C44(H44),
 C45(H45), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54),
  C55(H55), C56(H56), C56(H56A), C57(H57), C57(H57A), C58(H58), C59(H59),
 C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67),
  C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
4.c Idealised tetrahedral OH refined as rotating group:
 O4(H4), O6(H6)
;
_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
Zn1 Zn 0.93075(2) 0.68583(2) 0.01304(2) 0.02880(7) Uani 1 1 d . . . . .
O1 O 0.96855(10) 0.32719(10) 0.11188(10) 0.0333(3) Uani 1 1 d . . . . .
O2 O 0.97784(10) 0.61373(10) 0.12787(10) 0.0319(3) Uani 1 1 d . . . . .
O3 O 0.65327(10) 0.19502(10) 0.60443(9) 0.0315(3) Uani 1 1 d . . . . .
O4 O 0.74106(11) 0.29560(11) 0.69052(10) 0.0336(3) Uani 1 1 d . . . . .
H4 H 0.803743 0.280923 0.674843 0.050 Uiso 1 1 calc R U . . .
O5 O 0.94658(10) 0.24894(9) 0.61742(9) 0.0307(3) Uani 1 1 d . . . . .
O6 O 0.85141(11) 0.11874(10) 0.58310(11) 0.0362(3) Uani 1 1 d . . . . .
H6 H 0.791984 0.132843 0.581596 0.054 Uiso 1 1 calc R U . . .
O7 O 0.81954(11) 0.64460(11) 0.22776(10) 0.0377(3) Uani 1 1 d . . . . .
O8 O 0.88608(12) 0.23207(11) 0.08756(10) 0.0372(3) Uani 1 1 d . . . . .
N1 N 0.85374(12) 0.82381(12) -0.01095(11) 0.0296(3) Uani 1 1 d . . . . .
N2 N 0.82460(12) 0.59706(12) 0.03107(12) 0.0306(3) Uani 1 1 d . . . . .
C1 C 0.76122(15) 0.28019(13) 0.84587(14) 0.0308(4) Uani 1 1 d . . . . .
C2 C 0.70162(15) 0.28149(13) 0.79046(13) 0.0297(4) Uani 1 1 d . . . . .
C3 C 0.97286(16) -0.01617(15) 0.62117(14) 0.0331(4) Uani 1 1 d . . . . .
C4 C 1.04481(15) 0.05692(15) 0.60085(14) 0.0342(4) Uani 1 1 d . . . . .
H4A H 1.036885 0.116434 0.545513 0.041 Uiso 1 1 calc R U . . .
H4B H 1.115703 0.027782 0.581906 0.041 Uiso 1 1 calc R U . . .
C5 C 0.97176(14) 0.17606(13) 0.69971(13) 0.0292(4) Uani 1 1 d . . . . .
C6 C 0.60499(14) 0.12616(14) 0.69713(13) 0.0299(4) Uani 1 1 d . . . . .
C7 C 0.94154(14) 0.19752(14) 0.78755(14) 0.0302(4) Uani 1 1 d . . . . .
C8 C 0.93975(15) 0.52758(13) 0.30144(14) 0.0294(4) Uani 1 1 d . . . . .
C9 C 1.02263(14) 0.08481(14) 0.69193(14) 0.0308(4) Uani 1 1 d . . . . .
C10 C 0.79049(16) 0.46517(14) -0.00288(15) 0.0348(4) Uani 1 1 d . . . . .
H10 H 0.813614 0.420559 -0.037318 0.042 Uiso 1 1 calc R U . . .
C11 C 0.99494(15) 0.38834(14) 0.46631(14) 0.0318(4) Uani 1 1 d . . . . .
C12 C 0.81190(14) 0.27132(13) 0.23749(13) 0.0295(4) Uani 1 1 d . . . . .
C13 C 0.54484(14) 0.15845(13) 0.77730(14) 0.0295(4) Uani 1 1 d . . . . .
C14 C 0.87055(15) 0.51020(14) 0.39828(14) 0.0335(4) Uani 1 1 d . . . . .
H14 H 0.805252 0.545043 0.408268 0.040 Uiso 1 1 calc R U . . .
C15 C 0.87341(15) 0.01806(14) 0.61352(14) 0.0323(4) Uani 1 1 d . . . . .
C16 C 0.83152(16) 0.87022(15) -0.09685(15) 0.0365(4) Uani 1 1 d . . . . .
H16 H 0.852049 0.837835 -0.142949 0.044 Uiso 1 1 calc R U . . .
C17 C 0.62345(15) 0.02569(14) 0.70656(14) 0.0323(4) Uani 1 1 d . . . . .
C18 C 0.85455(15) 0.53237(14) -0.01808(14) 0.0310(4) Uani 1 1 d . . . . .
H18 H 0.920735 0.532699 -0.064015 0.037 Uiso 1 1 calc R U . . .
C19 C 0.74642(15) 0.31202(14) 0.38863(15) 0.0336(4) Uani 1 1 d . . . . .
H19 H 0.750235 0.347715 0.425013 0.040 Uiso 1 1 calc R U . . .
C20 C 0.77381(16) 0.96627(14) 0.03642(15) 0.0340(4) Uani 1 1 d . . . . .
H20 H 0.755315 0.998165 0.082675 0.041 Uiso 1 1 calc R U . . .
C21 C 0.71264(17) 0.26647(14) 0.94749(15) 0.0344(4) Uani 1 1 d . . . . .
H21 H 0.751621 0.262884 0.985912 0.041 Uiso 1 1 calc R U . . .
C22 C 0.80392(16) -0.04780(15) 0.63437(14) 0.0340(4) Uani 1 1 d . . . . .
C23 C 0.54926(16) 0.26131(14) 0.93469(14) 0.0337(4) Uani 1 1 d . . . . .
H23 H 0.478435 0.256880 0.964191 0.040 Uiso 1 1 calc R U . . .
C24 C 1.03734(15) 0.47518(13) 0.28794(14) 0.0310(4) Uani 1 1 d . . . . .
H24 H 1.084621 0.486391 0.223949 0.037 Uiso 1 1 calc R U . . .
C25 C 1.02402(15) 0.03687(15) 0.86120(14) 0.0337(4) Uani 1 1 d . . . . .
H25 H 1.043938 -0.009378 0.914754 0.040 Uiso 1 1 calc R U . . .
C26 C 0.82527(15) 0.87160(14) 0.05461(14) 0.0307(4) Uani 1 1 d . . . . .
H26 H 0.840558 0.840203 0.113925 0.037 Uiso 1 1 calc R U . . .
C27 C 0.90768(15) 0.60128(13) 0.21449(14) 0.0304(4) Uani 1 1 d . . . . .
C28 C 0.81656(15) 0.32387(14) 0.29353(14) 0.0318(4) Uani 1 1 d . . . . .
H28 H 0.867170 0.367279 0.266887 0.038 Uiso 1 1 calc R U . . .
C29 C 0.60723(17) 0.25814(15) 0.99176(15) 0.0367(4) Uani 1 1 d . . . . .
H29 H 0.575543 0.250493 1.058990 0.044 Uiso 1 1 calc R U . . .
C30 C 0.53570(15) 0.26473(14) 0.77290(14) 0.0315(4) Uani 1 1 d . . . . .
H30A H 0.463541 0.287554 0.798892 0.038 Uiso 1 1 calc R U . . .
H30B H 0.562861 0.307514 0.704094 0.038 Uiso 1 1 calc R U . . .
C31 C 0.83515(18) -0.14956(15) 0.66556(15) 0.0383(4) Uani 1 1 d . . . . .
H31 H 0.789178 -0.194594 0.681863 0.046 Uiso 1 1 calc R U . . .
C32 C 1.06453(15) 0.40627(14) 0.36943(14) 0.0321(4) Uani 1 1 d . . . . .
H32 H 1.129905 0.371587 0.359401 0.039 Uiso 1 1 calc R U . . .
C33 C 0.89256(15) 0.27648(13) 0.13819(14) 0.0309(4) Uani 1 1 d . . . . .
C34 C 0.67055(15) 0.24713(15) 0.42979(14) 0.0326(4) Uani 1 1 d . . . . .
C35 C 0.89762(16) 0.44192(15) 0.47962(15) 0.0360(4) Uani 1 1 d . . . . .
H35 H 0.850628 0.431653 0.543637 0.043 Uiso 1 1 calc R U . . .
C36 C 0.59541(15) 0.27102(13) 0.83404(14) 0.0300(4) Uani 1 1 d . . . . .
C37 C 0.73482(16) 0.20768(15) 0.27795(15) 0.0353(4) Uani 1 1 d . . . . .
H37 H 0.729715 0.173383 0.240895 0.042 Uiso 1 1 calc R U . . .
C38 C 0.77937(17) 0.96412(16) -0.11880(15) 0.0379(4) Uani 1 1 d . . . . .
H38 H 0.764123 0.994043 -0.178202 0.046 Uiso 1 1 calc R U . . .
C39 C 0.93303(19) -0.18488(15) 0.67274(16) 0.0406(5) Uani 1 1 d . . . . .
H39 H 0.952825 -0.252913 0.692956 0.049 Uiso 1 1 calc R U . . .
C40 C 0.69182(17) 0.46552(16) 0.06421(17) 0.0401(4) Uani 1 1 d . . . . .
H40 H 0.647219 0.421308 0.075542 0.048 Uiso 1 1 calc R U . . .
C41 C 0.96953(15) 0.12709(15) 0.86816(14) 0.0329(4) Uani 1 1 d . . . . .
H41 H 0.951791 0.140315 0.926845 0.039 Uiso 1 1 calc R U . . .
C42 C 0.87572(15) 0.29276(14) 0.79848(15) 0.0327(4) Uani 1 1 d . . . . .
H42A H 0.897228 0.314929 0.838963 0.039 Uiso 1 1 calc R U . . .
H42B H 0.887634 0.344051 0.733061 0.039 Uiso 1 1 calc R U . . .
C43 C 0.69794(16) -0.01072(15) 0.62291(15) 0.0356(4) Uani 1 1 d . . . . .
H43A H 0.669632 -0.064137 0.621717 0.043 Uiso 1 1 calc R U . . .
H43B H 0.704736 0.043187 0.559594 0.043 Uiso 1 1 calc R U . . .
C44 C 0.75030(15) 1.01276(14) -0.05120(15) 0.0350(4) Uani 1 1 d . . . . .
H44 H 0.715258 1.076131 -0.064443 0.042 Uiso 1 1 calc R U . . .
C45 C 0.49533(15) 0.08707(14) 0.86692(14) 0.0321(4) Uani 1 1 d . . . . .
H45 H 0.452842 0.106698 0.920901 0.039 Uiso 1 1 calc R U . . .
C46 C 1.02685(16) 0.31395(15) 0.55317(15) 0.0363(4) Uani 1 1 d . . . . .
H46A H 1.090776 0.275427 0.529232 0.044 Uiso 1 1 calc R U . . .
H46B H 1.038407 0.348246 0.589976 0.044 Uiso 1 1 calc R U . . .
N3 N 0.4028(4) 0.2844(4) 0.2062(4) 0.0335(9) Uani 0.5 1 d . . P A 1
C47 C 1.04871(15) 0.01564(15) 0.77501(14) 0.0335(4) Uani 1 1 d . . . . .
H47 H 1.083302 -0.045766 0.772190 0.040 Uiso 1 1 calc R U . . .
C48 C 1.00136(17) -0.11796(15) 0.64955(15) 0.0373(4) Uani 1 1 d . . . . .
H48 H 1.067608 -0.141725 0.653067 0.045 Uiso 1 1 calc R U . . .
C49 C 0.59589(16) 0.23057(17) 0.53448(14) 0.0384(4) Uani 1 1 d . . . . .
H49A H 0.554505 0.292392 0.538630 0.046 Uiso 1 1 calc R U . . .
H49B H 0.549760 0.182068 0.551123 0.046 Uiso 1 1 calc R U . . .
C50 C 0.512(4) 0.501(4) 0.406(3) 0.0530(10) Uani 0.5 1 d . . P B 2
H50 H 0.518988 0.500877 0.343390 0.064 Uiso 0.5 1 calc R U P B 2
C51 C 0.57338(16) -0.04340(15) 0.79795(15) 0.0359(4) Uani 1 1 d . . . . .
H51 H 0.583794 -0.110604 0.805818 0.043 Uiso 1 1 calc R U . . .
C52 C 0.72850(16) 0.59643(17) 0.09655(17) 0.0401(4) Uani 1 1 d . . . . .
H52 H 0.707230 0.640781 0.131176 0.048 Uiso 1 1 calc R U . . .
C53 C 0.50843(16) -0.01263(15) 0.87682(15) 0.0354(4) Uani 1 1 d . . . . .
H53 H 0.473524 -0.058810 0.936539 0.042 Uiso 1 1 calc R U . . .
C54 C 0.66535(16) 0.19521(16) 0.37370(15) 0.0377(4) Uani 1 1 d . . . . .
H54 H 0.614829 0.151670 0.400545 0.045 Uiso 1 1 calc R U . . .
C55 C 0.66028(17) 0.53257(18) 0.11433(19) 0.0468(5) Uani 1 1 d . . . . .
H55 H 0.593889 0.534549 0.159458 0.056 Uiso 1 1 calc R U . . .
C56 C 0.58566(19) 0.52940(18) 0.42119(19) 0.0533(6) Uani 1 1 d . . . . .
H56 H 0.645386 0.549847 0.368050 0.064 Uiso 1 1 calc R U . B 1
H56A H 0.645481 0.549703 0.368125 0.064 Uiso 0.5 1 calc R U P B 2
C57 C 0.42456(19) 0.47013(19) 0.4868(2) 0.0527(6) Uani 1 1 d . . . . .
H57 H 0.371363 0.449026 0.479852 0.063 Uiso 1 1 calc R U . B 1
H57A H 0.372011 0.449064 0.478842 0.063 Uiso 0.5 1 calc R U P B 2
C58 C 0.4543(4) 0.2818(4) 0.2607(4) 0.0342(10) Uani 0.5 1 d . . P A 1
H58 H 0.490149 0.221478 0.286693 0.041 Uiso 0.5 1 calc R U P A 1
C59 C 0.6893(2) 0.8257(3) 0.3227(3) 0.0767(10) Uani 1 1 d . . . . .
H59 H 0.707942 0.793401 0.276796 0.092 Uiso 1 1 calc R U . . .
N4 N 0.6260(3) 0.9195(3) 0.4592(4) 0.1129(14) Uani 1 1 d . . . . .
C60 C 0.6284(3) 0.9174(3) 0.3086(2) 0.0788(10) Uani 1 1 d . . . . .
H60 H 0.608949 0.947144 0.251517 0.095 Uiso 1 1 calc R U . . .
C61 C 0.3435(5) 0.4519(5) 0.1974(7) 0.0429(14) Uani 0.5 1 d . . P A 1
H61 H 0.307231 0.511539 0.170486 0.052 Uiso 0.5 1 calc R U P A 1
C62 C 0.3979(5) 0.4474(5) 0.2536(7) 0.0504(16) Uani 0.5 1 d . . P A 1
H62 H 0.393631 0.501342 0.272311 0.061 Uiso 0.5 1 calc R U P A 1
C63 C 0.7199(3) 0.7857(3) 0.4032(3) 0.0782(10) Uani 1 1 d . . . . .
H63 H 0.762141 0.726104 0.413474 0.094 Uiso 1 1 calc R U . . .
C64 C 0.5986(3) 0.9618(3) 0.3750(3) 0.0812(11) Uani 1 1 d . . . . .
H64 H 0.558385 1.022605 0.364283 0.097 Uiso 1 1 calc R U . . .
C65 C 0.3408(4) 0.3669(3) 0.1788(4) 0.0426(11) Uani 0.5 1 d . . P A 1
H65 H 0.295786 0.367898 0.147228 0.051 Uiso 0.5 1 calc R U P A 1
C66 C 0.6875(3) 0.8347(3) 0.4704(3) 0.0929(13) Uani 1 1 d . . . . .
H66 H 0.709422 0.807524 0.526133 0.111 Uiso 1 1 calc R U . . .
C67 C 0.4604(4) 0.3620(3) 0.2835(4) 0.0381(9) Uani 0.5 1 d . . P A 1
H67 H 0.504437 0.358328 0.317244 0.046 Uiso 0.5 1 calc R U P A 1
C68 C 0.3959(9) 0.3584(5) 0.3315(7) 0.0927(16) Uani 0.5 1 d . . P C 2
H68 H 0.390162 0.344515 0.397483 0.111 Uiso 0.5 1 calc R U P C 2
C69 C 0.3911(9) 0.3863(6) 0.1561(7) 0.0927(16) Uani 0.5 1 d . . P C 2
H69 H 0.394009 0.396704 0.091612 0.111 Uiso 0.5 1 calc R U P C 2
C70 C 0.4304(10) 0.2861(8) 0.2899(8) 0.0927(16) Uani 0.5 1 d . . P C 2
H70 H 0.463947 0.227162 0.321899 0.111 Uiso 0.5 1 calc R U P C 2
N5 N 0.3693(9) 0.4543(7) 0.2723(8) 0.0927(16) Uani 0.5 1 d . . P C 2
C71 C 0.4190(13) 0.2955(10) 0.2110(11) 0.0927(16) Uani 0.5 1 d . . P C 2
H71 H 0.429454 0.241090 0.190952 0.111 Uiso 0.5 1 calc R U P C 2
C72 C 0.3580(13) 0.4661(11) 0.1895(13) 0.0927(16) Uani 0.5 1 d . . P C 2
H72 H 0.328841 0.525788 0.153708 0.111 Uiso 0.5 1 calc R U P C 2
N6 N 0.509(3) 0.499(3) 0.406(3) 0.0530(10) Uani 0.5 1 d . . P B 1


_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 1.9596(15) 2_765 ?
Zn1 O2 1.9433(15) . ?
Zn1 N1 2.0283(17) . ?
Zn1 N2 2.0792(17) . ?
O1 C33 1.291(2) . ?
O2 C27 1.295(2) . ?
O3 C6 1.401(2) . ?
O3 C49 1.452(2) . ?
O4 H4 0.8200 . ?
O4 C2 1.369(2) . ?
O5 C5 1.404(2) . ?
O5 C46 1.439(2) . ?
O6 H6 0.8200 . ?
O6 C15 1.362(2) . ?
O7 C27 1.235(2) . ?
O8 C33 1.239(2) . ?
N1 C16 1.348(3) . ?
N1 C26 1.343(2) . ?
N2 C18 1.342(2) . ?
N2 C52 1.343(3) . ?
C1 C2 1.401(3) . ?
C1 C21 1.400(3) . ?
C1 C42 1.516(3) . ?
C2 C36 1.403(3) . ?
C3 C4 1.510(3) . ?
C3 C15 1.405(3) . ?
C3 C48 1.389(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C9 1.518(3) . ?
C5 C7 1.398(3) . ?
C5 C9 1.394(3) . ?
C6 C13 1.397(3) . ?
C6 C17 1.398(3) . ?
C7 C41 1.391(3) . ?
C7 C42 1.521(3) . ?
C8 C14 1.396(3) . ?
C8 C24 1.392(3) . ?
C8 C27 1.502(3) . ?
C9 C47 1.400(3) . ?
C10 H10 0.9300 . ?
C10 C18 1.385(3) . ?
C10 C40 1.379(3) . ?
C11 C32 1.397(3) . ?
C11 C35 1.396(3) . ?
C11 C46 1.503(3) . ?
C12 C28 1.396(3) . ?
C12 C33 1.504(3) . ?
C12 C37 1.392(3) . ?
C13 C30 1.515(3) . ?
C13 C45 1.397(3) . ?
C14 H14 0.9300 . ?
C14 C35 1.383(3) . ?
C15 C22 1.398(3) . ?
C16 H16 0.9300 . ?
C16 C38 1.381(3) . ?
C17 C43 1.518(3) . ?
C17 C51 1.398(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C28 1.389(3) . ?
C19 C34 1.390(3) . ?
C20 H20 0.9300 . ?
C20 C26 1.384(3) . ?
C20 C44 1.380(3) . ?
C21 H21 0.9300 . ?
C21 C29 1.388(3) . ?
C22 C31 1.396(3) . ?
C22 C43 1.515(3) . ?
C23 H23 0.9300 . ?
C23 C29 1.393(3) . ?
C23 C36 1.397(3) . ?
C24 H24 0.9300 . ?
C24 C32 1.388(3) . ?
C25 H25 0.9300 . ?
C25 C41 1.392(3) . ?
C25 C47 1.383(3) . ?
C26 H26 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C36 1.522(3) . ?
C31 H31 0.9300 . ?
C31 C39 1.384(3) . ?
C32 H32 0.9300 . ?
C34 C49 1.511(3) . ?
C34 C54 1.392(3) . ?
C35 H35 0.9300 . ?
C37 H37 0.9300 . ?
C37 C54 1.392(3) . ?
C38 H38 0.9300 . ?
C38 C44 1.378(3) . ?
C39 H39 0.9300 . ?
C39 C48 1.387(3) . ?
C40 H40 0.9300 . ?
C40 C55 1.382(3) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C45 C53 1.388(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
N3 C58 1.288(7) . ?
N3 C65 1.338(7) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50 0.9300 . ?
C50 C56 1.34(5) . ?
C50 C57 1.38(5) . ?
C51 H51 0.9300 . ?
C51 C53 1.384(3) . ?
C52 H52 0.9300 . ?
C52 C55 1.377(3) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C56 H56A 0.9300 . ?
C56 C57 1.374(4) 2_666 ?
C56 N6 1.39(5) . ?
C57 H57 0.9300 . ?
C57 H57A 0.9300 . ?
C57 N6 1.36(4) . ?
C58 H58 0.9300 . ?
C58 C67 1.389(6) . ?
C59 H59 0.9300 . ?
C59 C60 1.403(6) . ?
C59 C63 1.336(5) . ?
N4 C64 1.360(5) . ?
N4 C66 1.333(5) . ?
C60 H60 0.9300 . ?
C60 C64 1.314(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.334(14) . ?
C61 C65 1.401(8) . ?
C62 H62 0.9300 . ?
C62 C67 1.378(9) . ?
C63 H63 0.9300 . ?
C63 C66 1.372(5) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C68 C70 1.358(12) . ?
C68 N5 1.399(12) . ?
C69 H69 0.9300 . ?
C69 C71 1.330(16) . ?
C69 C72 1.380(16) . ?
C70 H70 0.9300 . ?
C70 C71 1.237(15) . ?
N5 C72 1.28(2) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N1 110.93(7) 2_765 . ?
O1 Zn1 N2 97.59(7) 2_765 . ?
O2 Zn1 O1 113.29(6) . 2_765 ?
O2 Zn1 N1 123.66(7) . . ?
O2 Zn1 N2 103.16(7) . . ?
N1 Zn1 N2 103.78(7) . . ?
C33 O1 Zn1 108.57(12) . 2_765 ?
C27 O2 Zn1 115.99(12) . . ?
C6 O3 C49 114.57(15) . . ?
C2 O4 H4 109.5 . . ?
C5 O5 C46 112.40(14) . . ?
C15 O6 H6 109.5 . . ?
C16 N1 Zn1 118.78(13) . . ?
C26 N1 Zn1 122.69(13) . . ?
C26 N1 C16 118.53(17) . . ?
C18 N2 Zn1 119.49(13) . . ?
C18 N2 C52 118.21(17) . . ?
C52 N2 Zn1 122.09(14) . . ?
C2 C1 C42 121.58(17) . . ?
C21 C1 C2 118.42(18) . . ?
C21 C1 C42 120.00(18) . . ?
O4 C2 C1 123.17(17) . . ?
O4 C2 C36 115.22(17) . . ?
C1 C2 C36 121.59(17) . . ?
C15 C3 C4 120.03(17) . . ?
C48 C3 C4 121.70(19) . . ?
C48 C3 C15 118.3(2) . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C3 C4 C9 111.35(16) . . ?
H4A C4 H4B 108.0 . . ?
C9 C4 H4A 109.4 . . ?
C9 C4 H4B 109.4 . . ?
C7 C5 O5 118.05(16) . . ?
C9 C5 O5 119.20(17) . . ?
C9 C5 C7 122.73(17) . . ?
C13 C6 O3 119.93(17) . . ?
C13 C6 C17 122.36(17) . . ?
C17 C6 O3 117.65(17) . . ?
C5 C7 C42 122.02(17) . . ?
C41 C7 C5 118.32(17) . . ?
C41 C7 C42 119.61(17) . . ?
C14 C8 C27 119.76(17) . . ?
C24 C8 C14 118.72(18) . . ?
C24 C8 C27 121.51(17) . . ?
C5 C9 C4 122.86(17) . . ?
C5 C9 C47 117.04(18) . . ?
C47 C9 C4 120.01(17) . . ?
C18 C10 H10 120.6 . . ?
C40 C10 H10 120.6 . . ?
C40 C10 C18 118.87(19) . . ?
C32 C11 C46 119.68(18) . . ?
C35 C11 C32 118.55(18) . . ?
C35 C11 C46 121.76(18) . . ?
C28 C12 C33 121.40(17) . . ?
C37 C12 C28 118.91(18) . . ?
C37 C12 C33 119.54(17) . . ?
C6 C13 C30 123.29(17) . . ?
C6 C13 C45 117.44(17) . . ?
C45 C13 C30 119.19(17) . . ?
C8 C14 H14 119.5 . . ?
C35 C14 C8 120.99(19) . . ?
C35 C14 H14 119.5 . . ?
O6 C15 C3 115.18(18) . . ?
O6 C15 C22 123.33(18) . . ?
C22 C15 C3 121.48(18) . . ?
N1 C16 H16 118.8 . . ?
N1 C16 C38 122.33(19) . . ?
C38 C16 H16 118.8 . . ?
C6 C17 C43 122.49(18) . . ?
C6 C17 C51 118.11(18) . . ?
C51 C17 C43 119.37(18) . . ?
N2 C18 C10 122.40(18) . . ?
N2 C18 H18 118.8 . . ?
C10 C18 H18 118.8 . . ?
C28 C19 H19 119.8 . . ?
C28 C19 C34 120.41(18) . . ?
C34 C19 H19 119.8 . . ?
C26 C20 H20 120.4 . . ?
C44 C20 H20 120.4 . . ?
C44 C20 C26 119.20(18) . . ?
C1 C21 H21 119.5 . . ?
C29 C21 C1 121.02(19) . . ?
C29 C21 H21 119.5 . . ?
C15 C22 C43 121.48(18) . . ?
C31 C22 C15 118.05(19) . . ?
C31 C22 C43 120.47(19) . . ?
C29 C23 H23 119.3 . . ?
C29 C23 C36 121.30(19) . . ?
C36 C23 H23 119.3 . . ?
C8 C24 H24 119.8 . . ?
C32 C24 C8 120.40(18) . . ?
C32 C24 H24 119.8 . . ?
C41 C25 H25 119.8 . . ?
C47 C25 H25 119.8 . . ?
C47 C25 C41 120.33(18) . . ?
N1 C26 C20 121.88(18) . . ?
N1 C26 H26 119.1 . . ?
C20 C26 H26 119.1 . . ?
O2 C27 C8 115.20(17) . . ?
O7 C27 O2 124.26(18) . . ?
O7 C27 C8 120.53(17) . . ?
C12 C28 H28 119.6 . . ?
C19 C28 C12 120.71(18) . . ?
C19 C28 H28 119.6 . . ?
C21 C29 C23 119.47(18) . . ?
C21 C29 H29 120.3 . . ?
C23 C29 H29 120.3 . . ?
C13 C30 H30A 109.6 . . ?
C13 C30 H30B 109.6 . . ?
C13 C30 C36 110.15(15) . . ?
H30A C30 H30B 108.1 . . ?
C36 C30 H30A 109.6 . . ?
C36 C30 H30B 109.6 . . ?
C22 C31 H31 119.3 . . ?
C39 C31 C22 121.4(2) . . ?
C39 C31 H31 119.3 . . ?
C11 C32 H32 119.6 . . ?
C24 C32 C11 120.86(18) . . ?
C24 C32 H32 119.6 . . ?
O1 C33 C12 115.66(17) . . ?
O8 C33 O1 123.36(18) . . ?
O8 C33 C12 120.96(18) . . ?
C19 C34 C49 121.17(19) . . ?
C19 C34 C54 118.94(18) . . ?
C54 C34 C49 119.87(19) . . ?
C11 C35 H35 119.8 . . ?
C14 C35 C11 120.47(18) . . ?
C14 C35 H35 119.8 . . ?
C2 C36 C30 119.59(17) . . ?
C23 C36 C2 118.13(18) . . ?
C23 C36 C30 122.18(17) . . ?
C12 C37 H37 119.9 . . ?
C12 C37 C54 120.20(19) . . ?
C54 C37 H37 119.9 . . ?
C16 C38 H38 120.6 . . ?
C44 C38 C16 118.87(19) . . ?
C44 C38 H38 120.6 . . ?
C31 C39 H39 120.3 . . ?
C31 C39 C48 119.43(19) . . ?
C48 C39 H39 120.3 . . ?
C10 C40 H40 120.5 . . ?
C10 C40 C55 119.0(2) . . ?
C55 C40 H40 120.5 . . ?
C7 C41 C25 120.14(18) . . ?
C7 C41 H41 119.9 . . ?
C25 C41 H41 119.9 . . ?
C1 C42 C7 112.98(15) . . ?
C1 C42 H42A 109.0 . . ?
C1 C42 H42B 109.0 . . ?
C7 C42 H42A 109.0 . . ?
C7 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C17 C43 H43A 109.1 . . ?
C17 C43 H43B 109.1 . . ?
C22 C43 C17 112.60(16) . . ?
C22 C43 H43A 109.1 . . ?
C22 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C20 C44 H44 120.4 . . ?
C38 C44 C20 119.19(18) . . ?
C38 C44 H44 120.4 . . ?
C13 C45 H45 119.4 . . ?
C53 C45 C13 121.19(18) . . ?
C53 C45 H45 119.4 . . ?
O5 C46 C11 109.13(16) . . ?
O5 C46 H46A 109.9 . . ?
O5 C46 H46B 109.9 . . ?
C11 C46 H46A 109.9 . . ?
C11 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C58 N3 C65 117.8(4) . . ?
C9 C47 H47 119.4 . . ?
C25 C47 C9 121.29(18) . . ?
C25 C47 H47 119.4 . . ?
C3 C48 H48 119.3 . . ?
C39 C48 C3 121.3(2) . . ?
C39 C48 H48 119.3 . . ?
O3 C49 C34 109.43(16) . . ?
O3 C49 H49A 109.8 . . ?
O3 C49 H49B 109.8 . . ?
C34 C49 H49A 109.8 . . ?
C34 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
C56 C50 H50 121.3 . . ?
C56 C50 C57 117(3) . . ?
C57 C50 H50 121.3 . . ?
C17 C51 H51 119.7 . . ?
C53 C51 C17 120.56(18) . . ?
C53 C51 H51 119.7 . . ?
N2 C52 H52 118.8 . . ?
N2 C52 C55 122.5(2) . . ?
C55 C52 H52 118.8 . . ?
C45 C53 H53 119.9 . . ?
C51 C53 C45 120.11(18) . . ?
C51 C53 H53 119.9 . . ?
C34 C54 H54 119.6 . . ?
C37 C54 C34 120.82(19) . . ?
C37 C54 H54 119.6 . . ?
C40 C55 H55 120.5 . . ?
C52 C55 C40 119.1(2) . . ?
C52 C55 H55 120.5 . . ?
C50 C56 H56A 119.2 . . ?
C50 C56 C57 122(2) . 2_666 ?
C57 C56 H56 119.2 2_666 . ?
C57 C56 H56A 119.2 2_666 . ?
C57 C56 N6 121.6(16) 2_666 . ?
N6 C56 H56 119.2 . . ?
C50 C57 H57A 119.6 . . ?
C56 C57 C50 121(2) 2_666 . ?
C56 C57 H57 118.7 2_666 . ?
C56 C57 H57A 119.6 2_666 . ?
N6 C57 C56 122.7(18) . 2_666 ?
N6 C57 H57 118.7 . . ?
N3 C58 H58 117.5 . . ?
N3 C58 C67 125.0(5) . . ?
C67 C58 H58 117.5 . . ?
C60 C59 H59 120.6 . . ?
C63 C59 H59 120.6 . . ?
C63 C59 C60 118.8(3) . . ?
C66 N4 C64 118.5(3) . . ?
C59 C60 H60 119.5 . . ?
C64 C60 C59 121.0(3) . . ?
C64 C60 H60 119.5 . . ?
C62 C61 H61 119.9 . . ?
C62 C61 C65 120.1(6) . . ?
C65 C61 H61 119.9 . . ?
C61 C62 H62 120.3 . . ?
C61 C62 C67 119.3(6) . . ?
C67 C62 H62 120.3 . . ?
C59 C63 H63 120.8 . . ?
C59 C63 C66 118.4(3) . . ?
C66 C63 H63 120.8 . . ?
N4 C64 H64 119.7 . . ?
C60 C64 N4 120.5(4) . . ?
C60 C64 H64 119.7 . . ?
N3 C65 C61 120.4(5) . . ?
N3 C65 H65 119.8 . . ?
C61 C65 H65 119.8 . . ?
N4 C66 C63 122.7(4) . . ?
N4 C66 H66 118.6 . . ?
C63 C66 H66 118.6 . . ?
C58 C67 H67 121.8 . . ?
C62 C67 C58 116.5(5) . . ?
C62 C67 H67 121.8 . . ?
C70 C68 H68 120.9 . . ?
C70 C68 N5 118.1(8) . . ?
N5 C68 H68 120.9 . . ?
C71 C69 H69 118.2 . . ?
C71 C69 C72 123.5(11) . . ?
C72 C69 H69 118.2 . . ?
C68 C70 H70 118.7 . . ?
C71 C70 C68 122.6(11) . . ?
C71 C70 H70 118.7 . . ?
C72 N5 C68 118.6(10) . . ?
C69 C71 H71 121.3 . . ?
C70 C71 C69 117.4(12) . . ?
C70 C71 H71 121.3 . . ?
C69 C72 H72 121.4 . . ?
N5 C72 C69 117.2(13) . . ?
N5 C72 H72 121.4 . . ?
C57 N6 C56 116(3) . . ?

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 C33 O8 -3.0(2) 2_765 . . . ?
Zn1 O1 C33 C12 175.14(12) 2_765 . . . ?
Zn1 O2 C27 O7 -11.9(2) . . . . ?
Zn1 O2 C27 C8 167.37(12) . . . . ?
Zn1 N1 C16 C38 180.00(16) . . . . ?
Zn1 N1 C26 C20 179.22(14) . . . . ?
Zn1 N2 C18 C10 174.28(14) . . . . ?
Zn1 N2 C52 C55 -175.05(18) . . . . ?
O3 C6 C13 C30 -5.6(3) . . . . ?
O3 C6 C13 C45 177.62(17) . . . . ?
O3 C6 C17 C43 3.8(3) . . . . ?
O3 C6 C17 C51 -178.26(17) . . . . ?
O4 C2 C36 C23 -176.90(16) . . . . ?
O4 C2 C36 C30 6.5(2) . . . . ?
O5 C5 C7 C41 -177.70(16) . . . . ?
O5 C5 C7 C42 5.0(3) . . . . ?
O5 C5 C9 C4 -5.1(3) . . . . ?
O5 C5 C9 C47 178.22(16) . . . . ?
O6 C15 C22 C31 -179.63(17) . . . . ?
O6 C15 C22 C43 0.9(3) . . . . ?
N1 C16 C38 C44 1.0(3) . . . . ?
N2 C52 C55 C40 0.9(4) . . . . ?
C1 C2 C36 C23 1.4(3) . . . . ?
C1 C2 C36 C30 -175.20(16) . . . . ?
C1 C21 C29 C23 1.4(3) . . . . ?
C2 C1 C21 C29 -2.4(3) . . . . ?
C2 C1 C42 C7 -80.2(2) . . . . ?
C3 C4 C9 C5 -104.8(2) . . . . ?
C3 C4 C9 C47 71.8(2) . . . . ?
C3 C15 C22 C31 1.5(3) . . . . ?
C3 C15 C22 C43 -178.00(17) . . . . ?
C4 C3 C15 O6 2.7(3) . . . . ?
C4 C3 C15 C22 -178.30(17) . . . . ?
C4 C3 C48 C39 176.84(18) . . . . ?
C4 C9 C47 C25 -176.19(18) . . . . ?
C5 O5 C46 C11 178.99(16) . . . . ?
C5 C7 C41 C25 -1.6(3) . . . . ?
C5 C7 C42 C1 94.1(2) . . . . ?
C5 C9 C47 C25 0.6(3) . . . . ?
C6 O3 C49 C34 -144.84(17) . . . . ?
C6 C13 C30 C36 -107.0(2) . . . . ?
C6 C13 C45 C53 2.2(3) . . . . ?
C6 C17 C43 C22 96.9(2) . . . . ?
C6 C17 C51 C53 -0.7(3) . . . . ?
C7 C5 C9 C4 172.91(18) . . . . ?
C7 C5 C9 C47 -3.8(3) . . . . ?
C8 C14 C35 C11 -0.4(3) . . . . ?
C8 C24 C32 C11 -0.2(3) . . . . ?
C9 C5 C7 C41 4.3(3) . . . . ?
C9 C5 C7 C42 -173.02(17) . . . . ?
C10 C40 C55 C52 -0.6(4) . . . . ?
C12 C37 C54 C34 1.1(3) . . . . ?
C13 C6 C17 C43 -173.22(18) . . . . ?
C13 C6 C17 C51 4.7(3) . . . . ?
C13 C30 C36 C2 85.0(2) . . . . ?
C13 C30 C36 C23 -91.5(2) . . . . ?
C13 C45 C53 C51 1.6(3) . . . . ?
C14 C8 C24 C32 0.7(3) . . . . ?
C14 C8 C27 O2 178.68(17) . . . . ?
C14 C8 C27 O7 -2.0(3) . . . . ?
C15 C3 C4 C9 82.6(2) . . . . ?
C15 C3 C48 C39 -1.9(3) . . . . ?
C15 C22 C31 C39 -2.1(3) . . . . ?
C15 C22 C43 C17 -75.1(2) . . . . ?
C16 N1 C26 C20 0.3(3) . . . . ?
C16 C38 C44 C20 -0.2(3) . . . . ?
C17 C6 C13 C30 171.30(18) . . . . ?
C17 C6 C13 C45 -5.4(3) . . . . ?
C17 C51 C53 C45 -2.3(3) . . . . ?
C18 N2 C52 C55 -0.3(3) . . . . ?
C18 C10 C40 C55 -0.3(3) . . . . ?
C19 C34 C49 O3 -58.1(2) . . . . ?
C19 C34 C54 C37 0.1(3) . . . . ?
C21 C1 C2 O4 179.16(16) . . . . ?
C21 C1 C2 C36 1.0(3) . . . . ?
C21 C1 C42 C7 99.5(2) . . . . ?
C22 C31 C39 C48 0.7(3) . . . . ?
C24 C8 C14 C35 -0.4(3) . . . . ?
C24 C8 C27 O2 -1.7(3) . . . . ?
C24 C8 C27 O7 177.57(18) . . . . ?
C26 N1 C16 C38 -1.0(3) . . . . ?
C26 C20 C44 C38 -0.5(3) . . . . ?
C27 C8 C14 C35 179.26(18) . . . . ?
C27 C8 C24 C32 -178.95(17) . . . . ?
C28 C12 C33 O1 4.1(3) . . . . ?
C28 C12 C33 O8 -177.74(18) . . . . ?
C28 C12 C37 C54 -1.5(3) . . . . ?
C28 C19 C34 C49 177.87(18) . . . . ?
C28 C19 C34 C54 -0.7(3) . . . . ?
C29 C23 C36 C2 -2.5(3) . . . . ?
C29 C23 C36 C30 174.02(17) . . . . ?
C30 C13 C45 C53 -174.65(18) . . . . ?
C31 C22 C43 C17 105.4(2) . . . . ?
C31 C39 C48 C3 1.3(3) . . . . ?
C32 C11 C35 C14 0.9(3) . . . . ?
C32 C11 C46 O5 -132.50(18) . . . . ?
C33 C12 C28 C19 -174.68(17) . . . . ?
C33 C12 C37 C54 174.09(18) . . . . ?
C34 C19 C28 C12 0.3(3) . . . . ?
C35 C11 C32 C24 -0.6(3) . . . . ?
C35 C11 C46 O5 48.7(3) . . . . ?
C36 C23 C29 C21 1.1(3) . . . . ?
C37 C12 C28 C19 0.9(3) . . . . ?
C37 C12 C33 O1 -171.43(17) . . . . ?
C37 C12 C33 O8 6.7(3) . . . . ?
C40 C10 C18 N2 0.9(3) . . . . ?
C41 C7 C42 C1 -83.2(2) . . . . ?
C41 C25 C47 C9 2.0(3) . . . . ?
C42 C1 C2 O4 -1.1(3) . . . . ?
C42 C1 C2 C36 -179.24(16) . . . . ?
C42 C1 C21 C29 177.81(17) . . . . ?
C42 C7 C41 C25 175.83(17) . . . . ?
C43 C17 C51 C53 177.28(19) . . . . ?
C43 C22 C31 C39 177.43(18) . . . . ?
C44 C20 C26 N1 0.5(3) . . . . ?
C45 C13 C30 C36 69.6(2) . . . . ?
C46 O5 C5 C7 91.3(2) . . . . ?
C46 O5 C5 C9 -90.7(2) . . . . ?
C46 C11 C32 C24 -179.47(18) . . . . ?
C46 C11 C35 C14 179.74(19) . . . . ?
N3 C58 C67 C62 6.9(9) . . . . ?
C47 C25 C41 C7 -1.5(3) . . . . ?
C48 C3 C4 C9 -96.1(2) . . . . ?
C48 C3 C15 O6 -178.52(17) . . . . ?
C48 C3 C15 C22 0.4(3) . . . . ?
C49 O3 C6 C13 -95.6(2) . . . . ?
C49 O3 C6 C17 87.4(2) . . . . ?
C49 C34 C54 C37 -178.56(19) . . . . ?
C51 C17 C43 C22 -81.0(2) . . . . ?
C52 N2 C18 C10 -0.6(3) . . . . ?
C54 C34 C49 O3 120.5(2) . . . . ?
C56 C50 C57 C56 1(5) . . . 2_666 ?
C56 C57 N6 C56 0(4) 2_666 . . . ?
C57 C50 C56 C57 -1(5) . . . 2_666 ?
C57 C56 N6 C57 0(4) 2_666 . . . ?
C58 N3 C65 C61 8.6(9) . . . . ?
C59 C60 C64 N4 -0.1(6) . . . . ?
C59 C63 C66 N4 0.8(7) . . . . ?
C60 C59 C63 C66 2.1(5) . . . . ?
C61 C62 C67 C58 -6.2(10) . . . . ?
C62 C61 C65 N3 -8.5(11) . . . . ?
C63 C59 C60 C64 -2.5(5) . . . . ?
C64 N4 C66 C63 -3.5(8) . . . . ?
C65 N3 C58 C67 -8.1(8) . . . . ?
C65 C61 C62 C67 7.3(12) . . . . ?
C66 N4 C64 C60 3.0(7) . . . . ?
C68 C70 C71 C69 14(2) . . . . ?
C68 N5 C72 C69 -11(2) . . . . ?
C70 C68 N5 C72 14(2) . . . . ?
N5 C68 C70 C71 -16(2) . . . . ?
C71 C69 C72 N5 10(2) . . . . ?
C72 C69 C71 C70 -11(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mk2l
_database_code_depnum_ccdc_archive 'CCDC 2016288'
loop_
_audit_author_name
_audit_author_address
'Daut R. Islamov'
;Kazan Federal University
Russia
;
_audit_update_record             
;
2020-07-14 deposited with the CCDC.	2020-09-29 downloaded from the CCDC.
;
_audit_creation_date             2020-04-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C2 H6 O S), C44 H36 O8'
_chemical_formula_sum            'C50 H54 O11 S3'
_chemical_formula_weight         927.11
_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 0.0047 0.0021 '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'
O O 0.0148 0.0078 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1473 0.1546 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.713(3)
_cell_length_b                   17.962(4)
_cell_length_c                   16.109(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.93(3)
_cell_angle_gamma                90
_cell_volume                     4574.4(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.5
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41425
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        28.417
_diffrn_reflns_theta_max         30.948
_diffrn_reflns_theta_min         1.437
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79313
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7634
_reflns_number_total             10408
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0092(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         10408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.027
_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)+(0.0560P)²+2.3778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1227
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C23(H23A,H23B), C33(H33A,H33B), C34(H34A,H34B), C39(H39A,H39B),
 C41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C9(H9), C10(H10), C12(H12), C14(H14), C15(H15), C21(H21),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C32(H32), C35(H35), C36(H36),
  C37(H37), C43(H43), C46(H46), C47(H47)
2.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4), O8(H8), O11(H11)
;
_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
S1 S 0.03162(3) 0.54448(3) 0.41050(4) 0.03345(13) Uani 1 1 d . . . . .
S2 S -0.15105(3) 0.51242(3) 0.14596(4) 0.03587(14) Uani 1 1 d . . . . .
S3 S 0.15039(4) 0.76017(3) 0.22877(4) 0.03931(15) Uani 1 1 d . . . . .
O1 O 0.58666(9) 0.70439(8) 0.88181(9) 0.0277(3) Uani 1 1 d . . . . .
O2 O 0.60658(10) 0.55764(8) 0.90341(9) 0.0324(3) Uani 1 1 d . . . . .
H2 H 0.594458 0.601835 0.903881 0.049 Uiso 1 1 calc R U . . .
O3 O 0.67714(9) 0.50016(8) 0.77516(9) 0.0287(3) Uani 1 1 d . . . . .
O4 O 0.70689(9) 0.65028(8) 0.80090(10) 0.0315(3) Uani 1 1 d . . . . .
H4 H 0.704777 0.606290 0.786725 0.047 Uiso 1 1 calc R U . . .
O5 O 0.25327(10) 0.48232(10) 0.44939(10) 0.0393(4) Uani 1 1 d . . . . .
O6 O 0.08669(10) 0.56004(10) 0.50416(10) 0.0381(4) Uani 1 1 d . . . . .
O7 O 0.34975(10) 0.70177(9) 0.43008(10) 0.0381(4) Uani 1 1 d . . . . .
O8 O 0.23552(10) 0.71351(10) 0.47235(10) 0.0396(4) Uani 1 1 d . . . . .
H8 H 0.212014 0.722021 0.420062 0.059 Uiso 1 1 calc R U . . .
O9 O -0.05809(10) 0.49648(10) 0.18517(11) 0.0435(4) Uani 1 1 d . . . . .
O10 O 0.14136(10) 0.75647(10) 0.31829(11) 0.0438(4) Uani 1 1 d . . . . .
O11 O 0.24619(10) 0.52692(11) 0.57656(10) 0.0437(4) Uani 1 1 d . . . . .
H11 H 0.197080 0.535463 0.546690 0.066 Uiso 1 1 calc R U . . .
C1 C 0.63466(13) 0.45080(12) 0.98982(14) 0.0303(4) Uani 1 1 d . . . . .
C2 C 0.37861(13) 0.48480(12) 0.57338(13) 0.0294(4) Uani 1 1 d . . . . .
C3 C 0.64032(14) 0.41439(13) 1.06746(15) 0.0341(5) Uani 1 1 d . . . . .
H3 H 0.656446 0.364612 1.074259 0.041 Uiso 1 1 calc R U . . .
C4 C 0.59352(13) 0.56480(12) 1.04910(13) 0.0301(4) Uani 1 1 d . . . . .
C5 C 0.78898(12) 0.67389(12) 0.82699(13) 0.0280(4) Uani 1 1 d . . . . .
C6 C 0.56583(13) 0.64608(12) 1.03891(14) 0.0307(4) Uani 1 1 d . . . . .
H6A H 0.519729 0.651776 0.984168 0.037 Uiso 1 1 calc R U . . .
H6B H 0.544527 0.659134 1.086301 0.037 Uiso 1 1 calc R U . . .
C7 C 0.80941(14) 0.39743(12) 0.96775(14) 0.0332(5) Uani 1 1 d . . . . .
H7 H 0.803915 0.365491 1.011022 0.040 Uiso 1 1 calc R U . . .
C8 C 0.80340(13) 0.74573(12) 0.86247(13) 0.0291(4) Uani 1 1 d . . . . .
C9 C 0.51124(13) 0.43050(12) 0.57664(13) 0.0293(4) Uani 1 1 d . . . . .
H9 H 0.542188 0.401038 0.550565 0.035 Uiso 1 1 calc R U . . .
C10 C 0.32855(13) 0.72565(12) 0.64547(14) 0.0307(4) Uani 1 1 d . . . . .
H10 H 0.269895 0.728593 0.628605 0.037 Uiso 1 1 calc R U . . .
C11 C 0.61146(13) 0.52627(12) 0.98171(13) 0.0292(4) Uani 1 1 d . . . . .
C12 C 0.77416(14) 0.78817(13) 1.04077(14) 0.0347(5) Uani 1 1 d . . . . .
H12 H 0.820831 0.816854 1.041923 0.042 Uiso 1 1 calc R U . . .
C13 C 0.31802(13) 0.70686(11) 0.48786(14) 0.0297(4) Uani 1 1 d . . . . .
C14 C 0.42534(13) 0.44016(12) 0.53496(13) 0.0296(4) Uani 1 1 d . . . . .
H14 H 0.398812 0.416956 0.481465 0.036 Uiso 1 1 calc R U . . .
C15 C 0.93606(13) 0.66143(13) 0.84186(14) 0.0325(4) Uani 1 1 d . . . . .
H15 H 0.980541 0.633644 0.835199 0.039 Uiso 1 1 calc R U . . .
C16 C 0.64613(13) 0.72593(11) 0.96148(13) 0.0275(4) Uani 1 1 d . . . . .
C17 C 0.36776(13) 0.70973(11) 0.58316(13) 0.0289(4) Uani 1 1 d . . . . .
C18 C 0.82822(13) 0.49499(12) 0.83975(13) 0.0286(4) Uani 1 1 d . . . . .
C19 C 0.71564(13) 0.76838(12) 0.96003(14) 0.0298(4) Uani 1 1 d . . . . .
C20 C 0.55202(13) 0.46439(11) 0.65727(13) 0.0280(4) Uani 1 1 d . . . . .
C21 C 0.62227(14) 0.45108(13) 1.13528(15) 0.0356(5) Uani 1 1 d . . . . .
H21 H 0.625837 0.425961 1.186840 0.043 Uiso 1 1 calc R U . . .
C22 C 0.85494(13) 0.63058(12) 0.81625(13) 0.0285(4) Uani 1 1 d . . . . .
C23 C 0.73150(14) 0.79026(12) 0.87578(14) 0.0315(4) Uani 1 1 d . . . . .
H23A H 0.680456 0.782050 0.826462 0.038 Uiso 1 1 calc R U . . .
H23B H 0.745059 0.842876 0.877689 0.038 Uiso 1 1 calc R U . . .
C24 C 0.76419(15) 0.76599(13) 1.11922(15) 0.0378(5) Uani 1 1 d . . . . .
H24 H 0.803249 0.780562 1.172361 0.045 Uiso 1 1 calc R U . . .
C25 C 0.45565(13) 0.70331(12) 0.60984(14) 0.0306(4) Uani 1 1 d . . . . .
H25 H 0.482116 0.691362 0.568938 0.037 Uiso 1 1 calc R U . . .
C26 C 0.37669(13) 0.73710(12) 0.73242(14) 0.0308(4) Uani 1 1 d . . . . .
H26 H 0.350074 0.747267 0.773682 0.037 Uiso 1 1 calc R U . . .
C27 C 0.41927(14) 0.51866(13) 0.65340(14) 0.0341(5) Uani 1 1 d . . . . .
H27 H 0.388417 0.548477 0.679227 0.041 Uiso 1 1 calc R U . . .
C28 C 0.69554(14) 0.72187(12) 1.11813(14) 0.0329(5) Uani 1 1 d . . . . .
H28 H 0.689241 0.706856 1.170913 0.040 Uiso 1 1 calc R U . . .
C29 C 0.73693(13) 0.42689(11) 0.90613(14) 0.0298(4) Uani 1 1 d . . . . .
C30 C 0.63608(13) 0.69978(12) 1.03942(13) 0.0295(4) Uani 1 1 d . . . . .
C31 C 0.28715(13) 0.49731(12) 0.52640(14) 0.0311(4) Uani 1 1 d . . . . .
C32 C 0.88987(14) 0.41520(13) 0.96536(14) 0.0345(5) Uani 1 1 d . . . . .
H32 H 0.937397 0.393956 1.005765 0.041 Uiso 1 1 calc R U . . .
C33 C 0.83937(13) 0.55311(12) 0.77632(13) 0.0301(4) Uani 1 1 d . . . . .
H33A H 0.789048 0.554110 0.724952 0.036 Uiso 1 1 calc R U . . .
H33B H 0.886720 0.539097 0.757294 0.036 Uiso 1 1 calc R U . . .
C34 C 0.65033(14) 0.41081(12) 0.91350(14) 0.0320(4) Uani 1 1 d . . . . .
H34A H 0.644835 0.357605 0.920463 0.038 Uiso 1 1 calc R U . . .
H34B H 0.607322 0.425691 0.859413 0.038 Uiso 1 1 calc R U . . .
C35 C 0.50387(13) 0.71460(12) 0.69688(14) 0.0312(4) Uani 1 1 d . . . . .
H35 H 0.562376 0.709580 0.714258 0.037 Uiso 1 1 calc R U . . .
C36 C 0.89911(13) 0.46443(12) 0.90292(14) 0.0318(4) Uani 1 1 d . . . . .
H36 H 0.953019 0.477323 0.902966 0.038 Uiso 1 1 calc R U . . .
C37 C 0.59887(14) 0.52555(13) 1.12536(14) 0.0339(5) Uani 1 1 d . . . . .
H37 H 0.586462 0.549844 1.170690 0.041 Uiso 1 1 calc R U . . .
C38 C 0.74819(13) 0.47263(11) 0.84085(13) 0.0276(4) Uani 1 1 d . . . . .
C39 C 0.51607(13) 0.75469(12) 0.85054(14) 0.0317(4) Uani 1 1 d . . . . .
H39A H 0.536425 0.805363 0.851537 0.038 Uiso 1 1 calc R U . . .
H39B H 0.481274 0.752062 0.888334 0.038 Uiso 1 1 calc R U . . .
C40 C 0.46463(13) 0.73350(11) 0.75850(13) 0.0289(4) Uani 1 1 d . . . . .
C41 C 0.64535(13) 0.45080(12) 0.70142(13) 0.0308(4) Uani 1 1 d . . . . .
H41A H 0.654543 0.399540 0.721161 0.037 Uiso 1 1 calc R U . . .
H41B H 0.675432 0.459262 0.659912 0.037 Uiso 1 1 calc R U . . .
C42 C 0.08327(15) 0.58706(13) 0.34177(16) 0.0388(5) Uani 1 1 d . . . . .
H42A H 0.080923 0.640214 0.346778 0.058 Uiso 1 1 calc R U . . .
H42B H 0.055455 0.572625 0.281939 0.058 Uiso 1 1 calc R U . . .
H42C H 0.141262 0.571284 0.359568 0.058 Uiso 1 1 calc R U . . .
C43 C 0.50520(14) 0.50870(13) 0.69545(14) 0.0341(5) Uani 1 1 d . . . . .
H43 H 0.531550 0.531628 0.749152 0.041 Uiso 1 1 calc R U . . .
C44 C 0.04937(14) 0.44928(12) 0.38969(14) 0.0336(5) Uani 1 1 d . . . . .
H44A H 0.109074 0.440149 0.406030 0.050 Uiso 1 1 calc R U . . .
H44B H 0.023284 0.438796 0.328378 0.050 Uiso 1 1 calc R U . . .
H44C H 0.025281 0.417720 0.423466 0.050 Uiso 1 1 calc R U . . .
C45 C -0.16177(15) 0.58334(14) 0.06524(15) 0.0398(5) Uani 1 1 d . . . . .
H45A H -0.126206 0.624789 0.091255 0.060 Uiso 1 1 calc R U . . .
H45B H -0.219611 0.599468 0.043374 0.060 Uiso 1 1 calc R U . . .
H45C H -0.145249 0.563855 0.017726 0.060 Uiso 1 1 calc R U . . .
C46 C 0.95167(14) 0.73212(13) 0.87678(15) 0.0366(5) Uani 1 1 d . . . . .
H46 H 1.006137 0.751620 0.893420 0.044 Uiso 1 1 calc R U . . .
C47 C 0.88554(14) 0.77413(13) 0.88699(14) 0.0343(5) Uani 1 1 d . . . . .
H47 H 0.896204 0.821815 0.910481 0.041 Uiso 1 1 calc R U . . .
C48 C 0.15897(17) 0.85664(15) 0.20923(19) 0.0488(6) Uani 1 1 d . . . . .
H48A H 0.116184 0.883430 0.224759 0.073 Uiso 1 1 calc R U . . .
H48B H 0.151550 0.864464 0.148237 0.073 Uiso 1 1 calc R U . . .
H48C H 0.213827 0.874182 0.244146 0.073 Uiso 1 1 calc R U . . .
C49 C -0.17768(16) 0.56757(15) 0.22590(16) 0.0437(6) Uani 1 1 d . . . . .
H49A H -0.168383 0.539027 0.278581 0.065 Uiso 1 1 calc R U . . .
H49B H -0.236093 0.581914 0.203182 0.065 Uiso 1 1 calc R U . . .
H49C H -0.142832 0.611330 0.238784 0.065 Uiso 1 1 calc R U . . .
C50 C 0.0459(2) 0.74534(18) 0.15473(19) 0.0601(8) Uani 1 1 d . . . . .
H50A H 0.030757 0.693960 0.156587 0.090 Uiso 1 1 calc R U . . .
H50B H 0.044068 0.757987 0.096237 0.090 Uiso 1 1 calc R U . . .
H50C H 0.006793 0.776086 0.171585 0.090 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O6 1.5170(17) . ?
S1 C42 1.782(2) . ?
S1 C44 1.786(2) . ?
S2 O9 1.5028(17) . ?
S2 C45 1.787(2) . ?
S2 C49 1.792(2) . ?
S3 O10 1.4994(17) . ?
S3 C48 1.775(3) . ?
S3 C50 1.786(3) . ?
O1 C16 1.399(2) . ?
O1 C39 1.441(2) . ?
O2 H2 0.8200 . ?
O2 C11 1.359(2) . ?
O3 C38 1.400(2) . ?
O3 C41 1.439(2) . ?
O4 H4 0.8200 . ?
O4 C5 1.365(2) . ?
O5 C31 1.215(3) . ?
O7 C13 1.215(2) . ?
O8 H8 0.8200 . ?
O8 C13 1.324(3) . ?
O11 H11 0.8200 . ?
O11 C31 1.328(3) . ?
C1 C3 1.387(3) . ?
C1 C11 1.404(3) . ?
C1 C34 1.518(3) . ?
C2 C14 1.396(3) . ?
C2 C27 1.388(3) . ?
C2 C31 1.486(3) . ?
C3 H3 0.9300 . ?
C3 C21 1.390(3) . ?
C4 C6 1.524(3) . ?
C4 C11 1.400(3) . ?
C4 C37 1.394(3) . ?
C5 C8 1.400(3) . ?
C5 C22 1.405(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C30 1.517(3) . ?
C7 H7 0.9300 . ?
C7 C29 1.397(3) . ?
C7 C32 1.395(3) . ?
C8 C23 1.516(3) . ?
C8 C47 1.396(3) . ?
C9 H9 0.9300 . ?
C9 C14 1.384(3) . ?
C9 C20 1.396(3) . ?
C10 H10 0.9300 . ?
C10 C17 1.395(3) . ?
C10 C26 1.386(3) . ?
C12 H12 0.9300 . ?
C12 C19 1.396(3) . ?
C12 C24 1.386(3) . ?
C13 C17 1.491(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C22 1.397(3) . ?
C15 C46 1.379(3) . ?
C16 C19 1.396(3) . ?
C16 C30 1.401(3) . ?
C17 C25 1.395(3) . ?
C18 C33 1.514(3) . ?
C18 C36 1.399(3) . ?
C18 C38 1.402(3) . ?
C19 C23 1.517(3) . ?
C20 C41 1.510(3) . ?
C20 C43 1.391(3) . ?
C21 H21 0.9300 . ?
C21 C37 1.388(3) . ?
C22 C33 1.520(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24 0.9300 . ?
C24 C28 1.390(3) . ?
C25 H25 0.9300 . ?
C25 C35 1.387(3) . ?
C26 H26 0.9300 . ?
C26 C40 1.393(3) . ?
C27 H27 0.9300 . ?
C27 C43 1.387(3) . ?
C28 H28 0.9300 . ?
C28 C30 1.391(3) . ?
C29 C34 1.518(3) . ?
C29 C38 1.395(3) . ?
C32 H32 0.9300 . ?
C32 C36 1.385(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35 0.9300 . ?
C35 C40 1.398(3) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.502(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C47 1.391(3) . ?
C47 H47 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?

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
O6 S1 C42 106.19(11) . . ?
O6 S1 C44 106.20(10) . . ?
C42 S1 C44 98.68(11) . . ?
O9 S2 C45 106.71(11) . . ?
O9 S2 C49 105.50(11) . . ?
C45 S2 C49 98.00(12) . . ?
O10 S3 C48 104.65(12) . . ?
O10 S3 C50 104.71(13) . . ?
C48 S3 C50 98.33(14) . . ?
C16 O1 C39 113.89(15) . . ?
C11 O2 H2 109.5 . . ?
C38 O3 C41 113.70(15) . . ?
C5 O4 H4 109.5 . . ?
C13 O8 H8 109.5 . . ?
C31 O11 H11 109.5 . . ?
C3 C1 C11 118.35(19) . . ?
C3 C1 C34 121.86(19) . . ?
C11 C1 C34 119.76(18) . . ?
C14 C2 C31 119.46(18) . . ?
C27 C2 C14 119.19(19) . . ?
C27 C2 C31 121.31(19) . . ?
C1 C3 H3 119.5 . . ?
C1 C3 C21 121.1(2) . . ?
C21 C3 H3 119.5 . . ?
C11 C4 C6 121.61(18) . . ?
C37 C4 C6 120.65(18) . . ?
C37 C4 C11 117.7(2) . . ?
O4 C5 C8 115.77(18) . . ?
O4 C5 C22 122.69(19) . . ?
C8 C5 C22 121.50(19) . . ?
C4 C6 H6A 108.8 . . ?
C4 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C30 C6 C4 113.63(17) . . ?
C30 C6 H6A 108.8 . . ?
C30 C6 H6B 108.8 . . ?
C29 C7 H7 119.5 . . ?
C32 C7 H7 119.5 . . ?
C32 C7 C29 121.0(2) . . ?
C5 C8 C23 120.32(18) . . ?
C47 C8 C5 118.39(19) . . ?
C47 C8 C23 121.3(2) . . ?
C14 C9 H9 119.6 . . ?
C14 C9 C20 120.88(19) . . ?
C20 C9 H9 119.6 . . ?
C17 C10 H10 119.9 . . ?
C26 C10 H10 119.9 . . ?
C26 C10 C17 120.23(19) . . ?
O2 C11 C1 114.71(17) . . ?
O2 C11 C4 123.45(19) . . ?
C4 C11 C1 121.83(19) . . ?
C19 C12 H12 119.3 . . ?
C24 C12 H12 119.3 . . ?
C24 C12 C19 121.4(2) . . ?
O7 C13 O8 123.3(2) . . ?
O7 C13 C17 123.73(19) . . ?
O8 C13 C17 112.95(18) . . ?
C2 C14 H14 120.1 . . ?
C9 C14 C2 119.87(19) . . ?
C9 C14 H14 120.1 . . ?
C22 C15 H15 119.2 . . ?
C46 C15 H15 119.2 . . ?
C46 C15 C22 121.5(2) . . ?
O1 C16 C30 118.26(18) . . ?
C19 C16 O1 118.89(18) . . ?
C19 C16 C30 122.72(19) . . ?
C10 C17 C13 120.85(19) . . ?
C10 C17 C25 119.26(19) . . ?
C25 C17 C13 119.61(18) . . ?
C36 C18 C33 120.04(19) . . ?
C36 C18 C38 117.69(19) . . ?
C38 C18 C33 122.20(19) . . ?
C12 C19 C23 119.65(19) . . ?
C16 C19 C12 117.30(19) . . ?
C16 C19 C23 122.99(19) . . ?
C9 C20 C41 119.07(18) . . ?
C43 C20 C9 119.08(19) . . ?
C43 C20 C41 121.84(18) . . ?
C3 C21 H21 120.3 . . ?
C37 C21 C3 119.4(2) . . ?
C37 C21 H21 120.3 . . ?
C5 C22 C33 121.72(18) . . ?
C15 C22 C5 118.0(2) . . ?
C15 C22 C33 120.30(19) . . ?
C8 C23 C19 111.50(17) . . ?
C8 C23 H23A 109.3 . . ?
C8 C23 H23B 109.3 . . ?
C19 C23 H23A 109.3 . . ?
C19 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C12 C24 H24 120.2 . . ?
C12 C24 C28 119.7(2) . . ?
C28 C24 H24 120.2 . . ?
C17 C25 H25 119.7 . . ?
C35 C25 C17 120.52(19) . . ?
C35 C25 H25 119.7 . . ?
C10 C26 H26 119.7 . . ?
C10 C26 C40 120.52(19) . . ?
C40 C26 H26 119.7 . . ?
C2 C27 H27 119.5 . . ?
C43 C27 C2 121.0(2) . . ?
C43 C27 H27 119.5 . . ?
C24 C28 H28 119.4 . . ?
C24 C28 C30 121.1(2) . . ?
C30 C28 H28 119.4 . . ?
C7 C29 C34 120.09(19) . . ?
C38 C29 C7 117.44(19) . . ?
C38 C29 C34 122.44(19) . . ?
C16 C30 C6 121.72(18) . . ?
C28 C30 C6 120.60(19) . . ?
C28 C30 C16 117.61(19) . . ?
O5 C31 O11 123.3(2) . . ?
O5 C31 C2 123.24(19) . . ?
O11 C31 C2 113.50(18) . . ?
C7 C32 H32 119.9 . . ?
C36 C32 C7 120.1(2) . . ?
C36 C32 H32 119.9 . . ?
C18 C33 C22 112.79(16) . . ?
C18 C33 H33A 109.0 . . ?
C18 C33 H33B 109.0 . . ?
C22 C33 H33A 109.0 . . ?
C22 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C1 C34 H34A 109.0 . . ?
C1 C34 H34B 109.0 . . ?
C29 C34 C1 113.11(17) . . ?
C29 C34 H34A 109.0 . . ?
C29 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C25 C35 H35 120.0 . . ?
C25 C35 C40 120.06(19) . . ?
C40 C35 H35 120.0 . . ?
C18 C36 H36 119.6 . . ?
C32 C36 C18 120.7(2) . . ?
C32 C36 H36 119.6 . . ?
C4 C37 H37 119.2 . . ?
C21 C37 C4 121.6(2) . . ?
C21 C37 H37 119.2 . . ?
O3 C38 C18 117.91(18) . . ?
C29 C38 O3 119.30(18) . . ?
C29 C38 C18 122.75(19) . . ?
O1 C39 H39A 109.9 . . ?
O1 C39 H39B 109.9 . . ?
O1 C39 C40 109.14(16) . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 H39A 109.9 . . ?
C40 C39 H39B 109.9 . . ?
C26 C40 C35 119.30(19) . . ?
C26 C40 C39 119.75(18) . . ?
C35 C40 C39 120.83(19) . . ?
O3 C41 C20 109.74(16) . . ?
O3 C41 H41A 109.7 . . ?
O3 C41 H41B 109.7 . . ?
C20 C41 H41A 109.7 . . ?
C20 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
S1 C42 H42A 109.5 . . ?
S1 C42 H42B 109.5 . . ?
S1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C20 C43 H43 120.0 . . ?
C27 C43 C20 120.0(2) . . ?
C27 C43 H43 120.0 . . ?
S1 C44 H44A 109.5 . . ?
S1 C44 H44B 109.5 . . ?
S1 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
S2 C45 H45A 109.5 . . ?
S2 C45 H45B 109.5 . . ?
S2 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C15 C46 H46 120.2 . . ?
C15 C46 C47 119.7(2) . . ?
C47 C46 H46 120.2 . . ?
C8 C47 H47 119.5 . . ?
C46 C47 C8 121.0(2) . . ?
C46 C47 H47 119.5 . . ?
S3 C48 H48A 109.5 . . ?
S3 C48 H48B 109.5 . . ?
S3 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
S2 C49 H49A 109.5 . . ?
S2 C49 H49B 109.5 . . ?
S2 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
S3 C50 H50A 109.5 . . ?
S3 C50 H50B 109.5 . . ?
S3 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

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
O1 C16 C19 C12 -179.33(18) . . . . ?
O1 C16 C19 C23 -2.1(3) . . . . ?
O1 C16 C30 C6 3.3(3) . . . . ?
O1 C16 C30 C28 -179.78(18) . . . . ?
O1 C39 C40 C26 140.84(19) . . . . ?
O1 C39 C40 C35 -43.2(3) . . . . ?
O4 C5 C8 C23 4.1(3) . . . . ?
O4 C5 C8 C47 -177.40(18) . . . . ?
O4 C5 C22 C15 177.31(18) . . . . ?
O4 C5 C22 C33 -1.4(3) . . . . ?
O7 C13 C17 C10 171.3(2) . . . . ?
O7 C13 C17 C25 -2.7(3) . . . . ?
O8 C13 C17 C10 -6.1(3) . . . . ?
O8 C13 C17 C25 179.88(19) . . . . ?
C1 C3 C21 C37 -0.5(3) . . . . ?
C2 C27 C43 C20 0.2(3) . . . . ?
C3 C1 C11 O2 -179.41(18) . . . . ?
C3 C1 C11 C4 -0.5(3) . . . . ?
C3 C1 C34 C29 -102.2(2) . . . . ?
C3 C21 C37 C4 -0.4(3) . . . . ?
C4 C6 C30 C16 96.4(2) . . . . ?
C4 C6 C30 C28 -80.4(2) . . . . ?
C5 C8 C23 C19 81.7(2) . . . . ?
C5 C8 C47 C46 -0.2(3) . . . . ?
C5 C22 C33 C18 -76.9(2) . . . . ?
C6 C4 C11 O2 0.7(3) . . . . ?
C6 C4 C11 C1 -178.15(19) . . . . ?
C6 C4 C37 C21 178.7(2) . . . . ?
C7 C29 C34 C1 71.3(3) . . . . ?
C7 C29 C38 O3 176.71(18) . . . . ?
C7 C29 C38 C18 -5.9(3) . . . . ?
C7 C32 C36 C18 -2.2(3) . . . . ?
C8 C5 C22 C15 -0.2(3) . . . . ?
C8 C5 C22 C33 -178.92(18) . . . . ?
C9 C20 C41 O3 170.40(17) . . . . ?
C9 C20 C43 C27 0.0(3) . . . . ?
C10 C17 C25 C35 -1.8(3) . . . . ?
C10 C26 C40 C35 -3.1(3) . . . . ?
C10 C26 C40 C39 172.9(2) . . . . ?
C11 C1 C3 C21 1.0(3) . . . . ?
C11 C1 C34 C29 79.6(2) . . . . ?
C11 C4 C6 C30 -71.2(3) . . . . ?
C11 C4 C37 C21 0.9(3) . . . . ?
C12 C19 C23 C8 71.0(3) . . . . ?
C12 C24 C28 C30 -0.4(3) . . . . ?
C13 C17 C25 C35 172.3(2) . . . . ?
C14 C2 C27 C43 -0.1(3) . . . . ?
C14 C2 C31 O5 -13.9(3) . . . . ?
C14 C2 C31 O11 166.5(2) . . . . ?
C14 C9 C20 C41 178.52(19) . . . . ?
C14 C9 C20 C43 -0.4(3) . . . . ?
C15 C22 C33 C18 104.5(2) . . . . ?
C15 C46 C47 C8 0.1(3) . . . . ?
C16 O1 C39 C40 170.47(16) . . . . ?
C16 C19 C23 C8 -106.1(2) . . . . ?
C17 C10 C26 C40 0.6(3) . . . . ?
C17 C25 C35 C40 -0.8(3) . . . . ?
C19 C12 C24 C28 1.3(4) . . . . ?
C19 C16 C30 C6 -172.44(19) . . . . ?
C19 C16 C30 C28 4.4(3) . . . . ?
C20 C9 C14 C2 0.5(3) . . . . ?
C22 C5 C8 C23 -178.18(18) . . . . ?
C22 C5 C8 C47 0.3(3) . . . . ?
C22 C15 C46 C47 0.0(3) . . . . ?
C23 C8 C47 C46 178.2(2) . . . . ?
C24 C12 C19 C16 0.6(3) . . . . ?
C24 C12 C19 C23 -176.7(2) . . . . ?
C24 C28 C30 C6 174.5(2) . . . . ?
C24 C28 C30 C16 -2.4(3) . . . . ?
C25 C35 C40 C26 3.2(3) . . . . ?
C25 C35 C40 C39 -172.8(2) . . . . ?
C26 C10 C17 C13 -172.1(2) . . . . ?
C26 C10 C17 C25 1.9(3) . . . . ?
C27 C2 C14 C9 -0.3(3) . . . . ?
C27 C2 C31 O5 163.9(2) . . . . ?
C27 C2 C31 O11 -15.7(3) . . . . ?
C29 C7 C32 C36 1.9(3) . . . . ?
C30 C16 C19 C12 -3.6(3) . . . . ?
C30 C16 C19 C23 173.62(19) . . . . ?
C31 C2 C14 C9 177.52(19) . . . . ?
C31 C2 C27 C43 -177.8(2) . . . . ?
C32 C7 C29 C34 -176.03(19) . . . . ?
C32 C7 C29 C38 2.0(3) . . . . ?
C33 C18 C36 C32 175.38(19) . . . . ?
C33 C18 C38 O3 6.3(3) . . . . ?
C33 C18 C38 C29 -171.14(19) . . . . ?
C34 C1 C3 C21 -177.2(2) . . . . ?
C34 C1 C11 O2 -1.1(3) . . . . ?
C34 C1 C11 C4 177.76(19) . . . . ?
C34 C29 C38 O3 -5.3(3) . . . . ?
C34 C29 C38 C18 172.08(19) . . . . ?
C36 C18 C33 C22 -80.6(2) . . . . ?
C36 C18 C38 O3 -176.89(18) . . . . ?
C36 C18 C38 C29 5.7(3) . . . . ?
C37 C4 C6 C30 111.1(2) . . . . ?
C37 C4 C11 O2 178.39(19) . . . . ?
C37 C4 C11 C1 -0.4(3) . . . . ?
C38 O3 C41 C20 153.46(17) . . . . ?
C38 C18 C33 C22 96.2(2) . . . . ?
C38 C18 C36 C32 -1.5(3) . . . . ?
C38 C29 C34 C1 -106.6(2) . . . . ?
C39 O1 C16 C19 -93.4(2) . . . . ?
C39 O1 C16 C30 90.7(2) . . . . ?
C41 O3 C38 C18 95.4(2) . . . . ?
C41 O3 C38 C29 -87.0(2) . . . . ?
C41 C20 C43 C27 -178.8(2) . . . . ?
C43 C20 C41 O3 -10.7(3) . . . . ?
C46 C15 C22 C5 0.1(3) . . . . ?
C46 C15 C22 C33 178.80(19) . . . . ?
C47 C8 C23 C19 -96.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mk24s
_database_code_depnum_ccdc_archive 'CCDC 2016287'
loop_
_audit_author_name
_audit_author_address
'Daut R. Islamov'
;Kazan Federal University
Russia
;
_audit_update_record             
;
2020-07-14 deposited with the CCDC.	2020-09-29 downloaded from the CCDC.
;
_audit_creation_date             2020-04-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H84 N2 O18 Zn'
_chemical_formula_sum            'C94 H84 N2 O18 Zn'
_chemical_formula_weight         1595.00
_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 0.0047 0.0021 '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 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0148 0.0078 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2256 1.7779 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   33.388(5)
_cell_length_b                   33.388(5)
_cell_length_c                   22.267(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     21497(7)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.3
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             7524
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51481
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        28.417
_diffrn_reflns_theta_max         30.973
_diffrn_reflns_theta_min         1.288
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79313
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8131
_reflns_number_total             10874
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.523
_refine_diff_density_min         -1.392
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         10874
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0707
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1371P)²+38.5439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2102
_refine_ls_wR_factor_ref         0.2269
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00T(H00C,H00D), C019(H01A,H01B), C01B(H01D,H01E), C01H(H01K,
 H01L), C01I(H01M,H01N)
2.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00K(H00K), C00N(H00N), C00O(H00O), C00R(H00R),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011), C013(H013), C015(H015),
 C016(H016), C017(H017), C018(H018), C01A(H01C), C01C(H01F), C01F(H01J),
 C01J(H01O), C01L(H01P), C01M(H01Q)
2.c Idealised Me refined as rotating group:
 C01D(H01G,H01H,H01I), C01N(H01R,H01S,H01T)
2.d Idealised tetrahedral OH refined as rotating group:
 O002(H002), O004(H004), O00E(H00E)
;
_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
Zn01 Zn 0.833333 0.666667 0.666667 0.04613(16) Uani 1 2 d S . P . .
O002 O 0.63642(7) 0.60083(7) 0.34319(8) 0.0403(4) Uani 1 1 d . . . . .
H002 H 0.657769 0.626535 0.334268 0.060 Uiso 1 1 calc R U . . .
O003 O 0.65063(7) 0.52174(7) 0.37248(8) 0.0440(5) Uani 1 1 d . . . . .
O004 O 0.72246(7) 0.59340(7) 0.30154(9) 0.0448(5) Uani 1 1 d . . . . .
H004 H 0.707951 0.570659 0.323034 0.067 Uiso 1 1 calc R U . . .
O005 O 0.71956(7) 0.68214(7) 0.31322(8) 0.0430(5) Uani 1 1 d . . . . .
O007 O 0.80558(8) 0.70283(8) 0.70844(9) 0.0482(5) Uani 1 1 d . . . . .
O008 O 0.83094(8) 0.69467(8) 0.58118(9) 0.0493(5) Uani 1 1 d . . . . .
O009 O 0.76520(8) 0.61167(9) 0.64467(9) 0.0520(5) Uani 1 1 d . . . . .
N00A N 0.78453(9) 0.72597(10) 0.79212(11) 0.0452(6) Uani 1 1 d . . . . .
O00B O 0.85582(13) 0.77004(10) 0.58655(13) 0.0830(10) Uani 1 1 d . . . . .
C00C C 0.55603(10) 0.55358(10) 0.33599(11) 0.0427(6) Uani 1 1 d . . . . .
C00D C 0.56086(11) 0.51489(10) 0.36373(12) 0.0441(6) Uani 1 1 d . . . . .
H00A H 0.531005 0.491433 0.378935 0.053 Uiso 1 1 calc R U . . .
H00B H 0.582017 0.526993 0.397452 0.053 Uiso 1 1 calc R U . . .
O00E O 0.76184(12) 0.54337(10) 0.65861(12) 0.0758(9) Uani 1 1 d . . . . .
H00E H 0.780884 0.557533 0.684992 0.114 Uiso 1 1 calc R U . . .
C00F C 0.59518(10) 0.59727(10) 0.32631(11) 0.0399(6) Uani 1 1 d . . . . .
C00G C 0.57851(10) 0.49284(10) 0.31941(11) 0.0397(6) Uani 1 1 d . . . . .
C00H C 0.77397(10) 0.68934(11) 0.41117(12) 0.0429(6) Uani 1 1 d . . . . .
H00H H 0.759552 0.662055 0.389098 0.051 Uiso 1 1 calc R U . . .
C00I C 0.72972(10) 0.67270(10) 0.20808(12) 0.0411(6) Uani 1 1 d . . . . .
C00J C 0.55085(10) 0.46666(10) 0.27131(12) 0.0427(6) Uani 1 1 d . . . . .
H00J H 0.520819 0.461402 0.268168 0.051 Uiso 1 1 calc R U . . .
C00K C 0.67590(10) 0.67435(10) 0.13691(12) 0.0410(6) Uani 1 1 d . . . . .
H00K H 0.666909 0.674112 0.097322 0.049 Uiso 1 1 calc R U . . .
C00L C 0.62299(10) 0.49903(10) 0.32289(11) 0.0408(6) Uani 1 1 d . . . . .
C00M C 0.66454(10) 0.68064(10) 0.24301(11) 0.0384(6) Uani 1 1 d . . . . .
C00N C 0.71470(10) 0.67103(11) 0.14902(11) 0.0417(6) Uani 1 1 d . . . . .
H00N H 0.731043 0.667623 0.117516 0.050 Uiso 1 1 calc R U . . .
C00O C 0.65028(10) 0.67805(10) 0.18327(11) 0.0386(6) Uani 1 1 d . . . . .
H00O H 0.623417 0.678825 0.174684 0.046 Uiso 1 1 calc R U . . .
C00P C 0.77468(11) 0.72828(11) 0.38955(12) 0.0460(7) Uani 1 1 d . . . . .
C00Q C 0.70485(10) 0.67913(10) 0.25354(11) 0.0400(6) Uani 1 1 d . . . . .
C00R C 0.79471(11) 0.69052(12) 0.46591(12) 0.0460(7) Uani 1 1 d . . . . .
H00R H 0.794003 0.664009 0.480252 0.055 Uiso 1 1 calc R U . . .
C00S C 0.59187(11) 0.63411(10) 0.30210(11) 0.0413(6) Uani 1 1 d . . . . .
C00T C 0.63421(11) 0.68127(10) 0.29317(12) 0.0424(6) Uani 1 1 d . . . . .
H00C H 0.651888 0.690950 0.330166 0.051 Uiso 1 1 calc R U . . .
H00D H 0.624576 0.703560 0.283715 0.051 Uiso 1 1 calc R U . . .
C00U C 0.73259(10) 0.58010(12) 0.24819(12) 0.0440(6) Uani 1 1 d . . . . .
C00V C 0.75803(10) 0.61650(12) 0.20715(13) 0.0463(7) Uani 1 1 d . . . . .
C00W C 0.72007(11) 0.54949(12) 0.57843(12) 0.0465(7) Uani 1 1 d . . . . .
C00X C 0.56707(11) 0.44846(11) 0.22844(13) 0.0451(7) Uani 1 1 d . . . . .
H00X H 0.547741 0.430304 0.197579 0.054 Uiso 1 1 calc R U . . .
C00Y C 0.71203(11) 0.57709(12) 0.53899(13) 0.0466(7) Uani 1 1 d . . . . .
H00Y H 0.724058 0.608373 0.547069 0.056 Uiso 1 1 calc R U . . .
C00Z C 0.73275(12) 0.52497(14) 0.17946(14) 0.0533(8) Uani 1 1 d . . . . .
H00Z H 0.724249 0.494679 0.169582 0.064 Uiso 1 1 calc R U . . .
C010 C 0.64148(11) 0.48288(11) 0.27875(12) 0.0434(6) Uani 1 1 d . . . . .
C011 C 0.51323(11) 0.54736(12) 0.31874(13) 0.0490(7) Uani 1 1 d . . . . .
H011 H 0.486824 0.518775 0.324795 0.059 Uiso 1 1 calc R U . . .
C012 C 0.71994(11) 0.53443(12) 0.23534(14) 0.0476(7) Uani 1 1 d . . . . .
C013 C 0.75785(12) 0.56008(15) 0.13881(15) 0.0571(9) Uani 1 1 d . . . . .
H013 H 0.766411 0.553313 0.102117 0.068 Uiso 1 1 calc R U . . .
C014 C 0.66797(11) 0.51147(12) 0.47520(12) 0.0472(7) Uani 1 1 d . . . . .
C015 C 0.54834(12) 0.62591(13) 0.28522(14) 0.0508(7) Uani 1 1 d . . . . .
H015 H 0.545409 0.649849 0.268514 0.061 Uiso 1 1 calc R U . . .
C016 C 0.61239(11) 0.45733(11) 0.23145(13) 0.0451(6) Uani 1 1 d . . . . .
H016 H 0.623523 0.446062 0.201482 0.054 Uiso 1 1 calc R U . . .
C017 C 0.68587(11) 0.55755(12) 0.48737(12) 0.0454(7) Uani 1 1 d . . . . .
H017 H 0.680500 0.575932 0.460947 0.055 Uiso 1 1 calc R U . . .
C018 C 0.79677(14) 0.76920(12) 0.42238(14) 0.0578(9) Uani 1 1 d . . . . .
H018 H 0.797615 0.795738 0.407905 0.069 Uiso 1 1 calc R U . . .
C019 C 0.75219(12) 0.72870(11) 0.33042(12) 0.0487(7) Uani 1 1 d . . . . .
H01A H 0.736532 0.746407 0.334759 0.058 Uiso 1 1 calc R U . . .
H01B H 0.775661 0.743219 0.299575 0.058 Uiso 1 1 calc R U . . .
C01A C 0.77013(11) 0.60478(13) 0.15243(14) 0.0508(8) Uani 1 1 d . . . . .
H01C H 0.786966 0.627973 0.124579 0.061 Uiso 1 1 calc R U . . .
C01B C 0.76996(10) 0.66522(12) 0.22093(13) 0.0470(7) Uani 1 1 d . . . . .
H01D H 0.796325 0.686455 0.196851 0.056 Uiso 1 1 calc R U . . .
H01E H 0.778565 0.671830 0.262890 0.056 Uiso 1 1 calc R U . . .
C01C C 0.79283(11) 0.69718(12) 0.76180(13) 0.0470(7) Uani 1 1 d . . . . .
H01F H 0.788937 0.670885 0.781454 0.056 Uiso 1 1 calc R U . . .
C01D C 0.77019(12) 0.71894(13) 0.85469(13) 0.0513(8) Uani 1 1 d . . . . .
H01G H 0.764700 0.689204 0.867701 0.077 Uiso 1 1 calc R U . . .
H01H H 0.742293 0.720343 0.858816 0.077 Uiso 1 1 calc R U . . .
H01I H 0.794099 0.742645 0.878864 0.077 Uiso 1 1 calc R U . . .
C01E C 0.75131(12) 0.57107(13) 0.63136(13) 0.0511(7) Uani 1 1 d . . . . .
C01F C 0.50912(12) 0.58284(13) 0.29270(15) 0.0551(8) Uani 1 1 d . . . . .
H01J H 0.480363 0.577837 0.280366 0.066 Uiso 1 1 calc R U . . .
C01G C 0.81640(12) 0.73102(12) 0.49906(13) 0.0485(7) Uani 1 1 d . . . . .
C01H C 0.69156(11) 0.49537(12) 0.27888(14) 0.0473(7) Uani 1 1 d . . . . .
H01K H 0.693771 0.468430 0.267856 0.057 Uiso 1 1 calc R U . . .
H01L H 0.704068 0.504625 0.319049 0.057 Uiso 1 1 calc R U . . .
C01I C 0.64039(13) 0.48849(12) 0.41976(13) 0.0558(9) Uani 1 1 d . . . . .
H01M H 0.647499 0.465130 0.406206 0.067 Uiso 1 1 calc R U . . .
H01N H 0.607662 0.473249 0.429164 0.067 Uiso 1 1 calc R U . . .
C01J C 0.81774(14) 0.77023(13) 0.47736(15) 0.0589(9) Uani 1 1 d . . . . .
H01O H 0.832630 0.797584 0.499257 0.071 Uiso 1 1 calc R U . . .
C01K C 0.83643(13) 0.73114(13) 0.56035(13) 0.0526(8) Uani 1 1 d . . . . .
C01L C 0.67507(13) 0.48361(12) 0.51532(15) 0.0583(9) Uani 1 1 d . . . . .
H01P H 0.662259 0.452184 0.507543 0.070 Uiso 1 1 calc R U . . .
C01M C 0.70100(13) 0.50242(13) 0.56646(14) 0.0573(9) Uani 1 1 d . . . . .
H01Q H 0.705788 0.483730 0.593031 0.069 Uiso 1 1 calc R U . . .
C01N C 0.79064(15) 0.76823(13) 0.76397(15) 0.0574(8) Uani 1 1 d . . . . .
H01R H 0.804048 0.771576 0.724847 0.086 Uiso 1 1 calc R U . . .
H01S H 0.810735 0.794410 0.788307 0.086 Uiso 1 1 calc R U . . .
H01T H 0.761143 0.766445 0.760253 0.086 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O007 2.074(2) . ?
Zn01 O007 2.073(2) 13_666 ?
Zn01 O008 2.140(2) 13_666 ?
Zn01 O008 2.140(2) . ?
Zn01 O009 2.147(2) . ?
Zn01 O009 2.147(2) 13_666 ?
O002 H002 0.8200 . ?
O002 C00F 1.374(4) . ?
O003 C00L 1.395(3) . ?
O003 C01I 1.442(3) . ?
O004 H004 0.8200 . ?
O004 C00U 1.369(4) . ?
O005 C00Q 1.403(3) . ?
O005 C019 1.434(4) . ?
O007 C01C 1.244(4) . ?
O008 C01K 1.228(4) . ?
O009 C01E 1.229(4) . ?
N00A C01C 1.313(4) . ?
N00A C01D 1.454(4) . ?
N00A C01N 1.462(4) . ?
O00B C01K 1.267(4) . ?
C00C C00D 1.511(4) . ?
C00C C00F 1.406(4) . ?
C00C C011 1.391(5) . ?
C00D H00A 0.9700 . ?
C00D H00B 0.9700 . ?
C00D C00G 1.516(4) . ?
O00E H00E 0.8200 . ?
O00E C01E 1.293(4) . ?
C00F C00S 1.397(4) . ?
C00G C00J 1.399(4) . ?
C00G C00L 1.395(4) . ?
C00H H00H 0.9300 . ?
C00H C00P 1.376(5) . ?
C00H C00R 1.393(4) . ?
C00I C00N 1.398(3) . ?
C00I C00Q 1.392(4) . ?
C00I C01B 1.512(4) . ?
C00J H00J 0.9300 . ?
C00J C00X 1.380(4) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.381(4) . ?
C00K C00O 1.385(4) . ?
C00L C010 1.404(4) . ?
C00M C00O 1.401(3) . ?
C00M C00Q 1.391(4) . ?
C00M C00T 1.515(4) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00P C018 1.392(5) . ?
C00P C019 1.519(4) . ?
C00R H00R 0.9300 . ?
C00R C01G 1.385(5) . ?
C00S C00T 1.514(4) . ?
C00S C015 1.389(5) . ?
C00T H00C 0.9700 . ?
C00T H00D 0.9700 . ?
C00U C00V 1.415(4) . ?
C00U C012 1.393(5) . ?
C00V C01A 1.400(5) . ?
C00V C01B 1.500(5) . ?
C00W C00Y 1.393(4) . ?
C00W C01E 1.498(4) . ?
C00W C01M 1.395(5) . ?
C00X H00X 0.9300 . ?
C00X C016 1.391(5) . ?
C00Y H00Y 0.9300 . ?
C00Y C017 1.393(4) . ?
C00Z H00Z 0.9300 . ?
C00Z C012 1.402(5) . ?
C00Z C013 1.383(5) . ?
C010 C016 1.397(4) . ?
C010 C01H 1.508(4) . ?
C011 H011 0.9300 . ?
C011 C01F 1.386(5) . ?
C012 C01H 1.517(5) . ?
C013 H013 0.9300 . ?
C013 C01A 1.370(5) . ?
C014 C017 1.371(5) . ?
C014 C01I 1.501(4) . ?
C014 C01L 1.393(5) . ?
C015 H015 0.9300 . ?
C015 C01F 1.389(5) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01J 1.402(4) . ?
C019 H01A 0.9700 . ?
C019 H01B 0.9700 . ?
C01A H01C 0.9300 . ?
C01B H01D 0.9700 . ?
C01B H01E 0.9700 . ?
C01C H01F 0.9300 . ?
C01D H01G 0.9600 . ?
C01D H01H 0.9600 . ?
C01D H01I 0.9600 . ?
C01F H01J 0.9300 . ?
C01G C01J 1.375(5) . ?
C01G C01K 1.519(4) . ?
C01H H01K 0.9700 . ?
C01H H01L 0.9700 . ?
C01I H01M 0.9700 . ?
C01I H01N 0.9700 . ?
C01J H01O 0.9300 . ?
C01L H01P 0.9300 . ?
C01L C01M 1.377(4) . ?
C01M H01Q 0.9300 . ?
C01N H01R 0.9600 . ?
C01N H01S 0.9600 . ?
C01N H01T 0.9600 . ?

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
O007 Zn01 O007 180.0 . 13_666 ?
O007 Zn01 O008 88.88(8) 13_666 . ?
O007 Zn01 O008 91.12(8) 13_666 13_666 ?
O007 Zn01 O008 91.11(8) . . ?
O007 Zn01 O008 88.88(8) . 13_666 ?
O007 Zn01 O009 90.55(9) . . ?
O007 Zn01 O009 89.45(9) . 13_666 ?
O007 Zn01 O009 89.45(9) 13_666 . ?
O007 Zn01 O009 90.55(9) 13_666 13_666 ?
O008 Zn01 O008 180.0 . 13_666 ?
O008 Zn01 O009 85.16(9) 13_666 13_666 ?
O008 Zn01 O009 94.84(9) 13_666 . ?
O008 Zn01 O009 85.17(9) . . ?
O008 Zn01 O009 94.84(9) . 13_666 ?
O009 Zn01 O009 180.0 . 13_666 ?
C00F O002 H002 109.5 . . ?
C00L O003 C01I 108.8(2) . . ?
C00U O004 H004 109.5 . . ?
C00Q O005 C019 112.3(2) . . ?
C01C O007 Zn01 124.0(2) . . ?
C01K O008 Zn01 138.6(2) . . ?
C01E O009 Zn01 130.7(2) . . ?
C01C N00A C01D 123.2(3) . . ?
C01C N00A C01N 120.5(3) . . ?
C01D N00A C01N 116.3(3) . . ?
C00F C00C C00D 120.5(3) . . ?
C011 C00C C00D 121.7(3) . . ?
C011 C00C C00F 117.7(3) . . ?
C00C C00D H00A 109.1 . . ?
C00C C00D H00B 109.1 . . ?
C00C C00D C00G 112.5(2) . . ?
H00A C00D H00B 107.8 . . ?
C00G C00D H00A 109.1 . . ?
C00G C00D H00B 109.1 . . ?
C01E O00E H00E 109.5 . . ?
O002 C00F C00C 114.8(3) . . ?
O002 C00F C00S 123.1(3) . . ?
C00S C00F C00C 122.1(3) . . ?
C00J C00G C00D 120.4(3) . . ?
C00L C00G C00D 122.4(3) . . ?
C00L C00G C00J 117.2(3) . . ?
C00P C00H H00H 119.8 . . ?
C00P C00H C00R 120.4(3) . . ?
C00R C00H H00H 119.8 . . ?
C00N C00I C01B 120.1(3) . . ?
C00Q C00I C00N 117.4(3) . . ?
C00Q C00I C01B 122.4(2) . . ?
C00G C00J H00J 119.2 . . ?
C00X C00J C00G 121.5(3) . . ?
C00X C00J H00J 119.2 . . ?
C00N C00K H00K 119.7 . . ?
C00N C00K C00O 120.5(2) . . ?
C00O C00K H00K 119.7 . . ?
O003 C00L C00G 119.4(3) . . ?
O003 C00L C010 117.7(3) . . ?
C00G C00L C010 123.0(2) . . ?
C00O C00M C00T 119.5(3) . . ?
C00Q C00M C00O 117.6(3) . . ?
C00Q C00M C00T 122.8(2) . . ?
C00I C00N H00N 119.6 . . ?
C00K C00N C00I 120.8(3) . . ?
C00K C00N H00N 119.6 . . ?
C00K C00O C00M 120.5(3) . . ?
C00K C00O H00O 119.8 . . ?
C00M C00O H00O 119.8 . . ?
C00H C00P C018 119.6(3) . . ?
C00H C00P C019 122.5(3) . . ?
C018 C00P C019 117.9(3) . . ?
C00I C00Q O005 119.0(3) . . ?
C00M C00Q O005 117.9(3) . . ?
C00M C00Q C00I 123.0(2) . . ?
C00H C00R H00R 119.9 . . ?
C01G C00R C00H 120.2(3) . . ?
C01G C00R H00R 119.9 . . ?
C00F C00S C00T 121.5(3) . . ?
C015 C00S C00F 117.8(3) . . ?
C015 C00S C00T 120.7(3) . . ?
C00M C00T H00C 109.3 . . ?
C00M C00T H00D 109.3 . . ?
C00S C00T C00M 111.4(2) . . ?
C00S C00T H00C 109.3 . . ?
C00S C00T H00D 109.3 . . ?
H00C C00T H00D 108.0 . . ?
O004 C00U C00V 114.9(3) . . ?
O004 C00U C012 123.0(3) . . ?
C012 C00U C00V 122.1(3) . . ?
C00U C00V C01B 121.3(3) . . ?
C01A C00V C00U 117.1(3) . . ?
C01A C00V C01B 121.6(3) . . ?
C00Y C00W C01E 119.7(3) . . ?
C00Y C00W C01M 119.6(3) . . ?
C01M C00W C01E 120.5(3) . . ?
C00J C00X H00X 120.1 . . ?
C00J C00X C016 119.9(3) . . ?
C016 C00X H00X 120.1 . . ?
C00W C00Y H00Y 120.2 . . ?
C017 C00Y C00W 119.6(3) . . ?
C017 C00Y H00Y 120.2 . . ?
C012 C00Z H00Z 119.5 . . ?
C013 C00Z H00Z 119.5 . . ?
C013 C00Z C012 120.9(4) . . ?
C00L C010 C01H 122.2(3) . . ?
C016 C010 C00L 117.2(3) . . ?
C016 C010 C01H 120.4(3) . . ?
C00C C011 H011 119.3 . . ?
C01F C011 C00C 121.4(3) . . ?
C01F C011 H011 119.3 . . ?
C00U C012 C00Z 118.0(3) . . ?
C00U C012 C01H 121.8(3) . . ?
C00Z C012 C01H 120.2(3) . . ?
C00Z C013 H013 119.9 . . ?
C01A C013 C00Z 120.2(3) . . ?
C01A C013 H013 119.9 . . ?
C017 C014 C01I 123.2(3) . . ?
C017 C014 C01L 119.9(3) . . ?
C01L C014 C01I 116.9(3) . . ?
C00S C015 H015 119.2 . . ?
C01F C015 C00S 121.6(3) . . ?
C01F C015 H015 119.2 . . ?
C00X C016 C010 121.1(3) . . ?
C00X C016 H016 119.4 . . ?
C010 C016 H016 119.4 . . ?
C00Y C017 H017 119.7 . . ?
C014 C017 C00Y 120.6(3) . . ?
C014 C017 H017 119.7 . . ?
C00P C018 H018 120.1 . . ?
C00P C018 C01J 119.7(3) . . ?
C01J C018 H018 120.1 . . ?
O005 C019 C00P 109.4(2) . . ?
O005 C019 H01A 109.8 . . ?
O005 C019 H01B 109.8 . . ?
C00P C019 H01A 109.8 . . ?
C00P C019 H01B 109.8 . . ?
H01A C019 H01B 108.2 . . ?
C00V C01A H01C 119.1 . . ?
C013 C01A C00V 121.8(3) . . ?
C013 C01A H01C 119.1 . . ?
C00I C01B H01D 109.4 . . ?
C00I C01B H01E 109.4 . . ?
C00V C01B C00I 111.4(2) . . ?
C00V C01B H01D 109.4 . . ?
C00V C01B H01E 109.4 . . ?
H01D C01B H01E 108.0 . . ?
O007 C01C N00A 124.2(3) . . ?
O007 C01C H01F 117.9 . . ?
N00A C01C H01F 117.9 . . ?
N00A C01D H01G 109.5 . . ?
N00A C01D H01H 109.5 . . ?
N00A C01D H01I 109.5 . . ?
H01G C01D H01H 109.5 . . ?
H01G C01D H01I 109.5 . . ?
H01H C01D H01I 109.5 . . ?
O009 C01E O00E 126.0(3) . . ?
O009 C01E C00W 120.5(3) . . ?
O00E C01E C00W 113.4(3) . . ?
C011 C01F C015 119.4(3) . . ?
C011 C01F H01J 120.3 . . ?
C015 C01F H01J 120.3 . . ?
C00R C01G C01K 119.7(3) . . ?
C01J C01G C00R 119.6(3) . . ?
C01J C01G C01K 120.6(3) . . ?
C010 C01H C012 111.5(2) . . ?
C010 C01H H01K 109.3 . . ?
C010 C01H H01L 109.3 . . ?
C012 C01H H01K 109.3 . . ?
C012 C01H H01L 109.3 . . ?
H01K C01H H01L 108.0 . . ?
O003 C01I C014 111.0(3) . . ?
O003 C01I H01M 109.4 . . ?
O003 C01I H01N 109.4 . . ?
C014 C01I H01M 109.4 . . ?
C014 C01I H01N 109.4 . . ?
H01M C01I H01N 108.0 . . ?
C018 C01J H01O 119.8 . . ?
C01G C01J C018 120.3(3) . . ?
C01G C01J H01O 119.8 . . ?
O008 C01K O00B 126.1(3) . . ?
O008 C01K C01G 119.3(3) . . ?
O00B C01K C01G 114.5(3) . . ?
C014 C01L H01P 119.9 . . ?
C01M C01L C014 120.2(3) . . ?
C01M C01L H01P 119.9 . . ?
C00W C01M H01Q 120.0 . . ?
C01L C01M C00W 120.0(3) . . ?
C01L C01M H01Q 120.0 . . ?
N00A C01N H01R 109.5 . . ?
N00A C01N H01S 109.5 . . ?
N00A C01N H01T 109.5 . . ?
H01R C01N H01S 109.5 . . ?
H01R C01N H01T 109.5 . . ?
H01S C01N H01T 109.5 . . ?

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
Zn01 O007 C01C N00A 165.0(2) . . . . ?
Zn01 O008 C01K O00B 15.9(6) . . . . ?
Zn01 O008 C01K C01G -160.4(2) . . . . ?
Zn01 O009 C01E O00E 45.6(5) . . . . ?
Zn01 O009 C01E C00W -132.9(3) . . . . ?
O002 C00F C00S C00T -0.5(4) . . . . ?
O002 C00F C00S C015 178.3(2) . . . . ?
O003 C00L C010 C016 175.6(3) . . . . ?
O003 C00L C010 C01H -9.2(4) . . . . ?
O004 C00U C00V C01A 178.6(2) . . . . ?
O004 C00U C00V C01B -3.5(4) . . . . ?
O004 C00U C012 C00Z -179.2(3) . . . . ?
O004 C00U C012 C01H 3.2(4) . . . . ?
C00C C00D C00G C00J -68.5(3) . . . . ?
C00C C00D C00G C00L 108.8(3) . . . . ?
C00C C00F C00S C00T 178.6(2) . . . . ?
C00C C00F C00S C015 -2.6(4) . . . . ?
C00C C011 C01F C015 -1.9(5) . . . . ?
C00D C00C C00F O002 0.7(4) . . . . ?
C00D C00C C00F C00S -178.4(2) . . . . ?
C00D C00C C011 C01F -179.3(3) . . . . ?
C00D C00G C00J C00X 176.2(3) . . . . ?
C00D C00G C00L O003 7.6(4) . . . . ?
C00D C00G C00L C010 -173.2(3) . . . . ?
C00F C00C C00D C00G -77.2(3) . . . . ?
C00F C00C C011 C01F 0.2(4) . . . . ?
C00F C00S C00T C00M 70.4(3) . . . . ?
C00F C00S C015 C01F 0.8(4) . . . . ?
C00G C00J C00X C016 -2.1(5) . . . . ?
C00G C00L C010 C016 -3.7(4) . . . . ?
C00G C00L C010 C01H 171.5(3) . . . . ?
C00H C00P C018 C01J -0.5(5) . . . . ?
C00H C00P C019 O005 18.5(4) . . . . ?
C00H C00R C01G C01J -0.6(5) . . . . ?
C00H C00R C01G C01K 176.4(3) . . . . ?
C00J C00G C00L O003 -175.0(2) . . . . ?
C00J C00G C00L C010 4.2(4) . . . . ?
C00J C00X C016 C010 2.7(5) . . . . ?
C00L O003 C01I C014 -177.8(3) . . . . ?
C00L C00G C00J C00X -1.2(4) . . . . ?
C00L C010 C016 C00X 0.1(4) . . . . ?
C00L C010 C01H C012 -99.3(3) . . . . ?
C00N C00I C00Q O005 -178.4(3) . . . . ?
C00N C00I C00Q C00M 4.6(4) . . . . ?
C00N C00I C01B C00V -67.1(3) . . . . ?
C00N C00K C00O C00M 3.0(4) . . . . ?
C00O C00K C00N C00I -1.9(5) . . . . ?
C00O C00M C00Q O005 179.4(2) . . . . ?
C00O C00M C00Q C00I -3.6(4) . . . . ?
C00O C00M C00T C00S 73.4(3) . . . . ?
C00P C00H C00R C01G -0.2(5) . . . . ?
C00P C018 C01J C01G -0.3(6) . . . . ?
C00Q O005 C019 C00P -167.3(3) . . . . ?
C00Q C00I C00N C00K -1.8(4) . . . . ?
C00Q C00I C01B C00V 109.7(3) . . . . ?
C00Q C00M C00O C00K -0.3(4) . . . . ?
C00Q C00M C00T C00S -101.7(3) . . . . ?
C00R C00H C00P C018 0.8(5) . . . . ?
C00R C00H C00P C019 -179.4(3) . . . . ?
C00R C01G C01J C018 0.9(6) . . . . ?
C00R C01G C01K O008 -3.9(5) . . . . ?
C00R C01G C01K O00B 179.4(4) . . . . ?
C00S C015 C01F C011 1.3(5) . . . . ?
C00T C00M C00O C00K -175.7(3) . . . . ?
C00T C00M C00Q O005 -5.3(4) . . . . ?
C00T C00M C00Q C00I 171.7(3) . . . . ?
C00T C00S C015 C01F 179.6(3) . . . . ?
C00U C00V C01A C013 0.3(4) . . . . ?
C00U C00V C01B C00I -80.9(3) . . . . ?
C00U C012 C01H C010 75.2(4) . . . . ?
C00V C00U C012 C00Z -0.7(4) . . . . ?
C00V C00U C012 C01H -178.3(3) . . . . ?
C00W C00Y C017 C014 0.1(5) . . . . ?
C00Y C00W C01E O009 9.3(5) . . . . ?
C00Y C00W C01E O00E -169.4(3) . . . . ?
C00Y C00W C01M C01L 1.2(5) . . . . ?
C00Z C012 C01H C010 -102.4(3) . . . . ?
C00Z C013 C01A C00V 0.1(5) . . . . ?
C011 C00C C00D C00G 102.2(3) . . . . ?
C011 C00C C00F O002 -178.7(2) . . . . ?
C011 C00C C00F C00S 2.1(4) . . . . ?
C012 C00U C00V C01A 0.1(4) . . . . ?
C012 C00U C00V C01B 177.9(3) . . . . ?
C012 C00Z C013 C01A -0.8(5) . . . . ?
C013 C00Z C012 C00U 1.1(5) . . . . ?
C013 C00Z C012 C01H 178.8(3) . . . . ?
C014 C01L C01M C00W 0.3(6) . . . . ?
C015 C00S C00T C00M -108.3(3) . . . . ?
C016 C010 C01H C012 75.7(4) . . . . ?
C017 C014 C01I O003 23.0(5) . . . . ?
C017 C014 C01L C01M -1.6(6) . . . . ?
C018 C00P C019 O005 -161.7(3) . . . . ?
C019 O005 C00Q C00I 89.2(3) . . . . ?
C019 O005 C00Q C00M -93.7(3) . . . . ?
C019 C00P C018 C01J 179.6(3) . . . . ?
C01A C00V C01B C00I 96.9(3) . . . . ?
C01B C00I C00N C00K 175.1(3) . . . . ?
C01B C00I C00Q O005 4.7(4) . . . . ?
C01B C00I C00Q C00M -172.2(3) . . . . ?
C01B C00V C01A C013 -177.6(3) . . . . ?
C01D N00A C01C O007 -179.2(3) . . . . ?
C01E C00W C00Y C017 175.1(3) . . . . ?
C01E C00W C01M C01L -175.3(3) . . . . ?
C01H C010 C016 C00X -175.2(3) . . . . ?
C01I O003 C00L C00G 86.1(3) . . . . ?
C01I O003 C00L C010 -93.2(3) . . . . ?
C01I C014 C017 C00Y -178.6(3) . . . . ?
C01I C014 C01L C01M 178.4(4) . . . . ?
C01J C01G C01K O008 173.1(3) . . . . ?
C01J C01G C01K O00B -3.6(5) . . . . ?
C01K C01G C01J C018 -176.2(4) . . . . ?
C01L C014 C017 C00Y 1.4(5) . . . . ?
C01L C014 C01I O003 -157.0(3) . . . . ?
C01M C00W C00Y C017 -1.4(5) . . . . ?
C01M C00W C01E O009 -174.3(3) . . . . ?
C01M C00W C01E O00E 7.1(5) . . . . ?
C01N N00A C01C O007 -0.8(5) . . . . ?

_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 -0.641 1897.1 343.3 '6 C4H11NO2'
2 0.333 0.667 -0.057 1897.1 343.3 '6 C4H11NO2'
3 0.667 0.333 -0.390 1897.1 343.3 '6 C4H11NO2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2016286'
loop_
_audit_author_name
_audit_author_address
'Daut R. Islamov'
;Kazan Federal University
Russia
;
_audit_update_record             
;
2020-07-14 deposited with the CCDC.	2020-09-29 downloaded from the CCDC.
;
_audit_creation_date             2020-04-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H92 N2 O23 S4 Zn3, 4(C3 H7 N O)'
_chemical_formula_sum            'C102 H120 N6 O27 S4 Zn3'
_chemical_formula_weight         2186.38
_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 0.0047 0.0021 '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 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0148 0.0078 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1473 0.1546 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2256 1.7778 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   26.971(5)
_cell_length_b                   23.006(5)
_cell_length_c                   35.506(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22031(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.5
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             9152
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            179407
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        28.416
_diffrn_reflns_theta_max         30.975
_diffrn_reflns_theta_min         1.447
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79312
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16513
_reflns_number_total             25092
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.500
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.00093(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1317
_refine_ls_number_reflns         25092
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1159P)²+5.8736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1947
_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, All O(H) groups
2. Others
 Sof(H92)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(O27)=1-FVAR(1)
 Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(H101)=Sof(O28)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C66(H66A,H66B), C67(H67A,H67B), C70(H70A,H70B), C82(H82A,
 H82B), C86(H86A,H86B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C14(H14), C19(H19), C24(H24), C25(H25), C27(H27),
 C29(H29), C31(H31), C32(H32), C37(H37), C40(H40), C43(H43), C45(H45), C47(H47),
  C49(H49), C51(H51), C55(H55), C56(H56), C57(H57), C59(H59), C61(H61),
 C64(H64), C69(H69), C72(H72), C73(H73), C76(H76), C79(H79), C84(H84), C85(H85),
  C92(H92), C94(H94), C100(H100), C101(H101)
3.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C48(H48A,H48B,H48C), C58(H58A,H58B,
 H58C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C71(H71A,H71B,H71C), C74(H74A,
 H74B,H74C), C77(H77A,H77B,H77C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C),
 C83(H83A,H83B,H83C), C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C90(H90A,H90B,
 H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C95(H95A,
 H95B,H95C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C),
 C99(H99A,H99B,H99C), C101(H10D,H10E,H10F), C102(H10A,H10B,H10C)
3.d Idealised tetrahedral OH refined as rotating group:
 O17(H17), O23(H23)
;
_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
Zn1 Zn 0.52170(2) 0.77029(2) 0.57591(2) 0.04435(12) Uani 1 1 d . . . . .
Zn2 Zn 0.50847(2) 0.66860(2) 0.52356(2) 0.04596(12) Uani 1 1 d . . . . .
Zn3 Zn 0.42539(2) 0.71859(2) 0.60329(2) 0.04727(12) Uani 1 1 d . . . . .
S1 S 0.50673(3) 0.88981(4) 0.53423(3) 0.04258(19) Uani 1 1 d . . . . .
S2 S 0.50425(3) 0.69816(4) 0.43728(3) 0.0464(2) Uani 1 1 d . . . . .
S3 S 0.33298(3) 0.80208(4) 0.59961(3) 0.0491(2) Uani 1 1 d . . . . .
S4 S 0.33431(4) 0.61280(4) 0.50353(3) 0.0567(3) Uani 1 1 d . . . . .
O1 O 0.52919(9) 0.66429(11) 0.46644(7) 0.0478(6) Uani 1 1 d . . . . .
O2 O 0.44657(8) 0.79949(11) 0.58061(8) 0.0474(6) Uani 1 1 d . . . . .
O3 O 0.53574(8) 0.85779(11) 0.56210(7) 0.0454(5) Uani 1 1 d . . . . .
O4 O 0.36484(9) 0.76841(11) 0.62441(8) 0.0497(6) Uani 1 1 d . . . . .
O5 O 0.59170(9) 0.73714(13) 0.57553(8) 0.0532(6) Uani 1 1 d . . . . .
O6 O 0.52064(9) 0.94963(11) 0.52904(7) 0.0488(6) Uani 1 1 d . . . . .
O7 O 0.52816(10) 0.77746(12) 0.63254(8) 0.0529(6) Uani 1 1 d . . . . .
O8 O 0.58036(9) 0.65753(13) 0.53985(7) 0.0522(6) Uani 1 1 d . . . . .
O9 O 0.51202(9) 0.75905(12) 0.51648(7) 0.0468(6) Uani 1 1 d . . . . .
O10 O 0.46094(9) 0.72982(12) 0.65400(7) 0.0523(6) Uani 1 1 d . . . . .
O11 O 0.38099(9) 0.71082(12) 0.55252(8) 0.0525(6) Uani 1 1 d . . . . .
O12 O 0.52419(10) 0.69227(12) 0.40015(8) 0.0538(6) Uani 1 1 d . . . . .
O13 O 0.48630(9) 0.68972(11) 0.57643(7) 0.0459(6) Uani 1 1 d . . . . .
O14 O 0.43413(9) 0.67930(14) 0.50106(8) 0.0584(7) Uani 1 1 d . . . . .
O15 O 0.29465(10) 0.83537(13) 0.61785(9) 0.0582(7) Uani 1 1 d . . . . .
O16 O 0.39546(10) 0.64161(12) 0.62106(8) 0.0544(6) Uani 1 1 d . . . . .
O17 O 0.74939(10) 0.67932(14) 0.72558(8) 0.0611(7) Uani 1 1 d . . . . .
H17 H 0.757035 0.664608 0.705359 0.092 Uiso 1 1 calc R U . . .
O18 O 0.50046(11) 0.58080(13) 0.52563(9) 0.0623(7) Uani 1 1 d . . . . .
O19 O 0.66592(9) 0.65283(14) 0.77590(8) 0.0567(7) Uani 1 1 d . . . . .
O20 O 0.36911(11) 0.58771(13) 0.52939(9) 0.0632(7) Uani 1 1 d . . . . .
O21 O 0.76735(10) 0.57838(16) 0.67760(8) 0.0667(8) Uani 1 1 d . . . . .
O22 O 0.29550(11) 0.57679(13) 0.48882(10) 0.0681(8) Uani 1 1 d . . . . .
O23 O 0.70370(11) 0.54378(15) 0.73853(9) 0.0678(8) Uani 1 1 d . . . . .
H23 H 0.721573 0.546241 0.719913 0.102 Uiso 1 1 calc R U . . .
C1 C 0.50944(12) 0.85453(16) 0.49033(10) 0.0426(7) Uani 1 1 d . . . . .
C2 C 0.41560(14) 0.66419(17) 0.46834(12) 0.0516(9) Uani 1 1 d . . . . .
C3 C 0.41547(13) 0.93372(16) 0.52996(10) 0.0454(8) Uani 1 1 d . . . . .
H3 H 0.431705 0.961619 0.515566 0.055 Uiso 1 1 calc R U . . .
N1 N 0.35705(13) 0.58799(16) 0.66544(11) 0.0619(9) Uani 1 1 d . . . . .
C4 C 0.44341(13) 0.88833(15) 0.54585(10) 0.0430(7) Uani 1 1 d . . . . .
O24 O 0.52778(17) 0.61330(18) 0.62679(11) 0.0945(13) Uani 1 1 d . . . . .
C5 C 0.50803(12) 0.89167(17) 0.45903(10) 0.0440(8) Uani 1 1 d . . . . .
H5 H 0.508973 0.931666 0.462764 0.053 Uiso 1 1 calc R U . . .
C6 C 0.36825(14) 0.63889(17) 0.46403(13) 0.0540(9) Uani 1 1 d . . . . .
C7 C 0.50896(12) 0.79299(16) 0.48713(10) 0.0423(7) Uani 1 1 d . . . . .
C8 C 0.36473(13) 0.93846(16) 0.53491(11) 0.0470(8) Uani 1 1 d . . . . .
C9 C 0.60298(13) 0.68637(18) 0.56426(11) 0.0497(9) Uani 1 1 d . . . . .
C10 C 0.42122(13) 0.84275(16) 0.56673(10) 0.0444(8) Uani 1 1 d . . . . .
C11 C 0.44223(14) 0.67418(16) 0.43532(12) 0.0501(9) Uani 1 1 d . . . . .
N2 N 0.50871(15) 0.50812(18) 0.56659(12) 0.0695(10) Uani 1 1 d . . . . .
C12 C 0.34247(13) 0.89552(16) 0.55680(11) 0.0479(8) Uani 1 1 d . . . . .
H12 H 0.308494 0.897544 0.561078 0.057 Uiso 1 1 calc R U . . .
C13 C 0.50547(12) 0.77226(16) 0.44936(10) 0.0427(7) Uani 1 1 d . . . . .
C14 C 0.50341(12) 0.80995(17) 0.41850(10) 0.0438(8) Uani 1 1 d . . . . .
H14 H 0.500706 0.794172 0.394469 0.053 Uiso 1 1 calc R U . . .
C15 C 0.72810(14) 0.69017(18) 0.81755(12) 0.0518(9) Uani 1 1 d . . . . .
C16 C 0.50523(13) 0.86982(17) 0.42228(11) 0.0466(8) Uani 1 1 d . . . . .
N3 N 0.55027(14) 0.56989(19) 0.68071(11) 0.0703(10) Uani 1 1 d . . . . .
C17 C 0.64674(13) 0.65768(18) 0.58240(11) 0.0500(9) Uani 1 1 d . . . . .
C18 C 0.33210(13) 0.71136(17) 0.54885(12) 0.0506(9) Uani 1 1 d . . . . .
C19 C 0.37716(14) 0.63683(18) 0.65275(12) 0.0518(9) Uani 1 1 d . . . . .
H19 H 0.377477 0.669088 0.668535 0.062 Uiso 1 1 calc R U . . .
C20 C 0.69438(14) 0.59335(19) 0.82724(12) 0.0558(9) Uani 1 1 d . . . . .
N4 N 0.83447(16) 0.6973(2) 0.55668(13) 0.0766(11) Uani 1 1 d . . . . .
C21 C 0.36896(13) 0.84988(16) 0.57245(11) 0.0466(8) Uani 1 1 d . . . . .
C22 C 0.30382(13) 0.75373(18) 0.56821(12) 0.0516(9) Uani 1 1 d . . . . .
C23 C 0.50490(14) 0.74767(19) 0.65658(11) 0.0507(9) Uani 1 1 d . . . . .
C24 C 0.48684(17) 0.5560(2) 0.55368(14) 0.0626(11) Uani 1 1 d . . . . .
H24 H 0.459892 0.570902 0.566855 0.075 Uiso 1 1 calc R U . . .
C25 C 0.72288(16) 0.5888(2) 0.85992(13) 0.0612(10) Uani 1 1 d . . . . .
H25 H 0.721462 0.554866 0.874153 0.073 Uiso 1 1 calc R U . . .
C26 C 0.81317(14) 0.5621(2) 0.69341(12) 0.0613(11) Uani 1 1 d . . . . .
N5 N 0.54741(15) 0.41789(19) 0.81730(13) 0.0740(11) Uani 1 1 d . . . . .
C27 C 0.25283(14) 0.75801(18) 0.56407(13) 0.0568(10) Uani 1 1 d . . . . .
H27 H 0.235588 0.786378 0.577363 0.068 Uiso 1 1 calc R U . . .
C28 C 0.30545(14) 0.67272(17) 0.52611(13) 0.0545(9) Uani 1 1 d . . . . .
C29 C 0.75293(16) 0.6335(2) 0.87137(12) 0.0603(10) Uani 1 1 d . . . . .
H29 H 0.771202 0.630141 0.893484 0.072 Uiso 1 1 calc R U . . .
C30 C 0.81844(17) 0.5052(2) 0.70647(13) 0.0671(12) Uani 1 1 d . . . . .
C31 C 0.34993(16) 0.6260(2) 0.42782(14) 0.0653(12) Uani 1 1 d . . . . .
H31 H 0.318235 0.610375 0.425711 0.078 Uiso 1 1 calc R U . . .
C32 C 0.25360(14) 0.67798(18) 0.52167(14) 0.0601(11) Uani 1 1 d . . . . .
H32 H 0.237139 0.652198 0.505842 0.072 Uiso 1 1 calc R U . . .
C33 C 0.33326(14) 0.98699(17) 0.51727(12) 0.0518(9) Uani 1 1 d . . . . .
C34 C 0.50386(16) 0.91166(18) 0.38868(11) 0.0537(9) Uani 1 1 d . . . . .
C35 C 0.71979(16) 0.4993(2) 0.76087(15) 0.0648(11) Uani 1 1 d . . . . .
C36 C 0.53334(14) 0.73085(19) 0.69129(11) 0.0540(9) Uani 1 1 d . . . . .
C37 C 0.66824(15) 0.6812(2) 0.61454(13) 0.0638(11) Uani 1 1 d . . . . .
H37 H 0.656787 0.716558 0.623722 0.077 Uiso 1 1 calc R U . . .
C38 C 0.69622(13) 0.64501(18) 0.80753(11) 0.0498(8) Uani 1 1 d . . . . .
C39 C 0.75338(17) 0.4584(2) 0.74726(14) 0.0662(11) Uani 1 1 d . . . . .
C40 C 0.75593(16) 0.6830(2) 0.85011(12) 0.0595(10) Uani 1 1 d . . . . .
H40 H 0.777174 0.712622 0.857687 0.071 Uiso 1 1 calc R U . . .
C41 C 0.58883(15) 0.6933(2) 0.75284(12) 0.0661(12) Uani 1 1 d . . . . .
C42 C 0.31026(16) 1.02287(19) 0.54901(13) 0.0613(10) Uani 1 1 d . . . . .
H42A H 0.291772 0.997774 0.565420 0.092 Uiso 1 1 calc R U . . .
H42B H 0.288504 1.051630 0.538484 0.092 Uiso 1 1 calc R U . . .
H42C H 0.336056 1.041759 0.563055 0.092 Uiso 1 1 calc R U . . .
C43 C 0.66490(14) 0.6051(2) 0.56883(12) 0.0570(10) Uani 1 1 d . . . . .
H43 H 0.651210 0.588869 0.547205 0.068 Uiso 1 1 calc R U . . .
C44 C 0.45623(19) 0.9466(2) 0.39029(13) 0.0681(12) Uani 1 1 d . . . . .
H44A H 0.428460 0.920672 0.392090 0.102 Uiso 1 1 calc R U . . .
H44B H 0.453229 0.969708 0.367884 0.102 Uiso 1 1 calc R U . . .
H44C H 0.456849 0.971641 0.411933 0.102 Uiso 1 1 calc R U . . .
C45 C 0.58373(15) 0.7404(2) 0.69272(12) 0.0664(12) Uani 1 1 d . . . . .
H45 H 0.599335 0.759651 0.672956 0.080 Uiso 1 1 calc R U . . .
C46 C 0.22676(14) 0.72009(18) 0.54007(15) 0.0620(11) Uani 1 1 d . . . . .
C47 C 0.89645(17) 0.5854(3) 0.71024(14) 0.0770(15) Uani 1 1 d . . . . .
H47 H 0.922342 0.611906 0.712100 0.092 Uiso 1 1 calc R U . . .
C48 C 0.55238(18) 0.4874(2) 0.54832(15) 0.0758(13) Uani 1 1 d . . . . .
H48A H 0.544072 0.455006 0.532464 0.114 Uiso 1 1 calc R U . . .
H48B H 0.576053 0.475254 0.566919 0.114 Uiso 1 1 calc R U . . .
H48C H 0.566399 0.517908 0.533276 0.114 Uiso 1 1 calc R U . . .
C49 C 0.70311(15) 0.5766(2) 0.58716(12) 0.0608(11) Uani 1 1 d . . . . .
H49 H 0.714664 0.541316 0.577861 0.073 Uiso 1 1 calc R U . . .
C50 C 0.72419(16) 0.6001(2) 0.61911(13) 0.0666(12) Uani 1 1 d . . . . .
C51 C 0.61154(17) 0.7217(3) 0.72341(13) 0.0720(13) Uani 1 1 d . . . . .
H51 H 0.645537 0.728320 0.724029 0.086 Uiso 1 1 calc R U . . .
C52 C 0.73481(17) 0.7442(2) 0.79366(14) 0.0652(11) Uani 1 1 d . . . . .
H52A H 0.733952 0.778337 0.809713 0.078 Uiso 1 1 calc R U . . .
H52B H 0.707685 0.747163 0.775828 0.078 Uiso 1 1 calc R U . . .
C53 C 0.78386(16) 0.74261(19) 0.77235(13) 0.0610(10) Uani 1 1 d . . . . .
C54 C 0.78957(16) 0.7084(2) 0.74019(13) 0.0607(11) Uani 1 1 d . . . . .
C55 C 0.90413(18) 0.5285(3) 0.72085(14) 0.0808(16) Uani 1 1 d . . . . .
H55 H 0.935385 0.516640 0.728821 0.097 Uiso 1 1 calc R U . . .
C56 C 0.86541(19) 0.4888(3) 0.71970(14) 0.0772(15) Uani 1 1 d . . . . .
H56 H 0.870681 0.450868 0.727803 0.093 Uiso 1 1 calc R U . . .
C57 C 0.42373(16) 0.6608(2) 0.39927(13) 0.0623(11) Uani 1 1 d . . . . .
H57 H 0.442899 0.668990 0.378159 0.075 Uiso 1 1 calc R U . . .
C58 C 0.15946(17) 0.7881(2) 0.52409(15) 0.0700(12) Uani 1 1 d . . . . .
H58A H 0.177093 0.795901 0.501153 0.105 Uiso 1 1 calc R U . . .
H58B H 0.169849 0.815098 0.543158 0.105 Uiso 1 1 calc R U . . .
H58C H 0.124501 0.792329 0.519809 0.105 Uiso 1 1 calc R U . . .
C59 C 0.51082(15) 0.7026(2) 0.72108(12) 0.0644(12) Uani 1 1 d . . . . .
H59 H 0.476777 0.696227 0.720549 0.077 Uiso 1 1 calc R U . . .
C60 C 0.70050(17) 0.4956(2) 0.79767(15) 0.0662(11) Uani 1 1 d . . . . .
C61 C 0.53822(16) 0.6838(3) 0.75169(12) 0.0702(13) Uani 1 1 d . . . . .
H61 H 0.522589 0.664721 0.771494 0.084 Uiso 1 1 calc R U . . .
C62 C 0.85033(16) 0.6039(2) 0.69670(13) 0.0680(12) Uani 1 1 d . . . . .
C63 C 0.50488(18) 0.8789(2) 0.35143(12) 0.0635(11) Uani 1 1 d . . . . .
H63A H 0.535237 0.857311 0.349512 0.095 Uiso 1 1 calc R U . . .
H63B H 0.502805 0.906096 0.330984 0.095 Uiso 1 1 calc R U . . .
H63C H 0.477259 0.852650 0.350312 0.095 Uiso 1 1 calc R U . . .
C64 C 0.70609(16) 0.6531(2) 0.63303(13) 0.0722(13) Uani 1 1 d . . . . .
H64 H 0.719695 0.669291 0.654702 0.087 Uiso 1 1 calc R U . . .
C65 C 0.29264(16) 0.9601(2) 0.49270(13) 0.0629(11) Uani 1 1 d . . . . .
H65A H 0.307540 0.940465 0.471700 0.094 Uiso 1 1 calc R U . . .
H65B H 0.271048 0.990187 0.483662 0.094 Uiso 1 1 calc R U . . .
H65C H 0.273876 0.932774 0.507346 0.094 Uiso 1 1 calc R U . . .
C66 C 0.66577(16) 0.5409(2) 0.81231(17) 0.0716(13) Uani 1 1 d . . . . .
H66A H 0.645731 0.524553 0.832368 0.086 Uiso 1 1 calc R U . . .
H66B H 0.643706 0.553249 0.792277 0.086 Uiso 1 1 calc R U . . .
N6 N 0.14695(16) 0.9283(2) 0.57012(17) 0.0903(15) Uani 1 1 d . . . . .
C67 C 0.7758(2) 0.4630(3) 0.70805(15) 0.0777(14) Uani 1 1 d . . . . .
H67A H 0.787272 0.424878 0.700213 0.093 Uiso 1 1 calc R U . . .
H67B H 0.750334 0.475323 0.690491 0.093 Uiso 1 1 calc R U . . .
C68 C 0.83520(17) 0.7044(2) 0.72166(14) 0.0680(12) Uani 1 1 d . . . . .
C69 C 0.7685(2) 0.4137(2) 0.77195(17) 0.0799(14) Uani 1 1 d . . . . .
H69 H 0.790845 0.385875 0.763401 0.096 Uiso 1 1 calc R U . . .
C70 C 0.76776(18) 0.5696(3) 0.63710(12) 0.0783(16) Uani 1 1 d . . . . .
H70A H 0.766144 0.528294 0.631616 0.094 Uiso 1 1 calc R U . . .
H70B H 0.798405 0.584616 0.626652 0.094 Uiso 1 1 calc R U . . .
C71 C 0.3545(2) 0.5368(2) 0.6421(2) 0.0873(17) Uani 1 1 d . . . . .
H71A H 0.320499 0.524984 0.639434 0.131 Uiso 1 1 calc R U . . .
H71B H 0.373115 0.505974 0.653585 0.131 Uiso 1 1 calc R U . . .
H71C H 0.368057 0.545266 0.617718 0.131 Uiso 1 1 calc R U . . .
C72 C 0.82477(18) 0.7721(2) 0.78637(15) 0.0714(13) Uani 1 1 d . . . . .
H72 H 0.821459 0.794789 0.807896 0.086 Uiso 1 1 calc R U . . .
C73 C 0.7174(2) 0.4501(2) 0.82066(16) 0.0754(13) Uani 1 1 d . . . . .
H73 H 0.705102 0.446953 0.845062 0.090 Uiso 1 1 calc R U . . .
C74 C 0.87348(19) 0.6847(2) 0.53153(18) 0.0838(16) Uani 1 1 d . . . . .
H74A H 0.866693 0.648768 0.518775 0.126 Uiso 1 1 calc R U . . .
H74B H 0.903968 0.681286 0.545303 0.126 Uiso 1 1 calc R U . . .
H74C H 0.876329 0.715451 0.513388 0.126 Uiso 1 1 calc R U . . .
C75 C 0.37741(18) 0.6356(2) 0.39471(15) 0.0710(13) Uani 1 1 d . . . . .
C76 C 0.87044(19) 0.7682(2) 0.76875(17) 0.0802(15) Uani 1 1 d . . . . .
H76 H 0.897656 0.787991 0.778459 0.096 Uiso 1 1 calc R U . . .
C77 C 0.36446(17) 1.0267(2) 0.49176(14) 0.0666(12) Uani 1 1 d . . . . .
H77A H 0.389919 1.045051 0.506434 0.100 Uiso 1 1 calc R U . . .
H77B H 0.343532 1.055866 0.480768 0.100 Uiso 1 1 calc R U . . .
H77C H 0.379403 1.003925 0.472147 0.100 Uiso 1 1 calc R U . . .
C78 C 0.17034(15) 0.7271(2) 0.53688(19) 0.0796(16) Uani 1 1 d . . . . .
C79 C 0.5584(2) 0.5987(2) 0.64940(14) 0.0733(13) Uani 1 1 d . . . . .
H79 H 0.591058 0.608711 0.644226 0.088 Uiso 1 1 calc R U . . .
C80 C 0.5486(2) 0.9525(3) 0.39038(14) 0.0814(16) Uani 1 1 d . . . . .
H80A H 0.546934 0.975342 0.412971 0.122 Uiso 1 1 calc R U . . .
H80B H 0.548227 0.977763 0.368858 0.122 Uiso 1 1 calc R U . . .
H80C H 0.578545 0.930033 0.390366 0.122 Uiso 1 1 calc R U . . .
C81 C 0.33285(18) 0.5866(3) 0.70221(14) 0.0762(14) Uani 1 1 d . . . . .
H81A H 0.338609 0.622762 0.715025 0.114 Uiso 1 1 calc R U . . .
H81B H 0.346195 0.555263 0.716870 0.114 Uiso 1 1 calc R U . . .
H81C H 0.297853 0.581021 0.698915 0.114 Uiso 1 1 calc R U . . .
C82 C 0.61813(16) 0.6749(3) 0.78693(13) 0.0749(15) Uani 1 1 d . . . . .
H82A H 0.622466 0.707919 0.803617 0.090 Uiso 1 1 calc R U . . .
H82B H 0.600082 0.645082 0.800513 0.090 Uiso 1 1 calc R U . . .
C83 C 0.5842(2) 0.3873(3) 0.83675(19) 0.0919(17) Uani 1 1 d . . . . .
H83A H 0.613688 0.385559 0.821666 0.138 Uiso 1 1 calc R U . . .
H83B H 0.572762 0.348559 0.841870 0.138 Uiso 1 1 calc R U . . .
H83C H 0.591334 0.406717 0.860047 0.138 Uiso 1 1 calc R U . . .
C84 C 0.87531(18) 0.7351(3) 0.73700(17) 0.0823(16) Uani 1 1 d . . . . .
H84 H 0.906067 0.732813 0.725256 0.099 Uiso 1 1 calc R U . . .
C85 C 0.7512(2) 0.4103(2) 0.80829(18) 0.0822(15) Uani 1 1 d . . . . .
H85 H 0.762491 0.381129 0.824302 0.099 Uiso 1 1 calc R U . . .
C86 C 0.84170(19) 0.6665(3) 0.68703(14) 0.0798(15) Uani 1 1 d . . . . .
H86A H 0.812293 0.669591 0.671434 0.096 Uiso 1 1 calc R U . . .
H86B H 0.869610 0.680825 0.672494 0.096 Uiso 1 1 calc R U . . .
C87 C 0.5903(2) 0.5535(3) 0.70548(18) 0.0957(18) Uani 1 1 d . . . . .
H87A H 0.593393 0.511920 0.705789 0.144 Uiso 1 1 calc R U . . .
H87B H 0.583378 0.567171 0.730485 0.144 Uiso 1 1 calc R U . . .
H87C H 0.620648 0.570438 0.696670 0.144 Uiso 1 1 calc R U . . .
C88 C 0.3573(2) 0.6171(3) 0.35554(16) 0.0849(16) Uani 1 1 d . . . . .
C89 C 0.7862(2) 0.7032(3) 0.5435(2) 0.106(2) Uani 1 1 d . . . . .
H89A H 0.784742 0.734580 0.525698 0.159 Uiso 1 1 calc R U . . .
H89B H 0.764418 0.711278 0.564209 0.159 Uiso 1 1 calc R U . . .
H89C H 0.776090 0.667775 0.531403 0.159 Uiso 1 1 calc R U . . .
C90 C 0.3426(2) 0.5529(3) 0.35753(18) 0.103(2) Uani 1 1 d . . . . .
H90A H 0.371279 0.529912 0.363550 0.155 Uiso 1 1 calc R U . . .
H90B H 0.329556 0.540823 0.333634 0.155 Uiso 1 1 calc R U . . .
H90C H 0.317884 0.547677 0.376658 0.155 Uiso 1 1 calc R U . . .
C91 C 0.4928(2) 0.4790(3) 0.60096(16) 0.0857(16) Uani 1 1 d . . . . .
H91A H 0.519710 0.478147 0.618624 0.129 Uiso 1 1 calc R U . . .
H91B H 0.482794 0.439952 0.595159 0.129 Uiso 1 1 calc R U . . .
H91C H 0.465318 0.499693 0.611736 0.129 Uiso 1 1 calc R U . . .
C92 C 0.1308(2) 0.8911(3) 0.59912(19) 0.0901(17) Uani 1 1 d . . . . .
H92A H 0.108441 0.911699 0.615390 0.135 Uiso 0.533(12) 1 calc R U P A 1
H92B H 0.158831 0.877880 0.613377 0.135 Uiso 0.533(12) 1 calc R U P A 1
H92C H 0.113988 0.858247 0.588332 0.135 Uiso 0.533(12) 1 calc R U P A 1
H92 H 0.097689 0.879984 0.597318 0.108 Uiso 0.467(12) 1 calc R U P A 2
O25 O 0.52569(19) 0.4864(3) 0.7746(2) 0.177(3) Uani 1 1 d . . . . .
C93 C 0.1142(2) 0.9421(3) 0.5394(2) 0.0945(18) Uani 1 1 d . . . . .
H93A H 0.117181 0.912847 0.520238 0.142 Uiso 1 1 calc R U . . .
H93B H 0.123025 0.979248 0.529106 0.142 Uiso 1 1 calc R U . . .
H93C H 0.080682 0.943273 0.548381 0.142 Uiso 1 1 calc R U . . .
C94 C 0.5564(2) 0.4543(3) 0.78927(19) 0.101(2) Uani 1 1 d . . . . .
H94 H 0.588585 0.455759 0.779973 0.122 Uiso 1 1 calc R U . . .
C95 C 0.1490(2) 0.6854(3) 0.5075(3) 0.150(4) Uani 1 1 d . . . . .
H95A H 0.114609 0.693978 0.503527 0.224 Uiso 1 1 calc R U . . .
H95B H 0.152426 0.646113 0.516268 0.224 Uiso 1 1 calc R U . . .
H95C H 0.166753 0.689844 0.484204 0.224 Uiso 1 1 calc R U . . .
C96 C 0.3961(3) 0.6239(4) 0.32513(18) 0.122(3) Uani 1 1 d . . . . .
H96A H 0.402552 0.664488 0.321094 0.183 Uiso 1 1 calc R U . . .
H96B H 0.384227 0.606779 0.302186 0.183 Uiso 1 1 calc R U . . .
H96C H 0.426094 0.604857 0.332787 0.183 Uiso 1 1 calc R U . . .
C97 C 0.14673(19) 0.7176(4) 0.5758(2) 0.132(4) Uani 1 1 d . . . . .
H97A H 0.165405 0.738354 0.594510 0.197 Uiso 1 1 calc R U . . .
H97B H 0.146833 0.676883 0.581704 0.197 Uiso 1 1 calc R U . . .
H97C H 0.113214 0.731657 0.575566 0.197 Uiso 1 1 calc R U . . .
O26 O 0.8893(3) 0.7002(4) 0.60803(19) 0.180(3) Uani 1 1 d . . . . .
C98 C 0.4983(2) 0.4129(3) 0.8332(2) 0.112(3) Uani 1 1 d . . . . .
H98A H 0.481499 0.380393 0.822088 0.168 Uiso 1 1 calc R U . . .
H98B H 0.479967 0.447858 0.828190 0.168 Uiso 1 1 calc R U . . .
H98C H 0.500767 0.407255 0.859933 0.168 Uiso 1 1 calc R U . . .
C99 C 0.5001(2) 0.5548(4) 0.6928(2) 0.128(3) Uani 1 1 d . . . . .
H99A H 0.476478 0.576540 0.678296 0.192 Uiso 1 1 calc R U . . .
H99B H 0.496233 0.563902 0.719005 0.192 Uiso 1 1 calc R U . . .
H99C H 0.494663 0.513959 0.688991 0.192 Uiso 1 1 calc R U . . .
C100 C 0.8437(3) 0.7095(5) 0.5930(2) 0.131(3) Uani 1 1 d . . . . .
H100 H 0.818602 0.724636 0.608018 0.158 Uiso 1 1 calc R U . . .
C101 C 0.1949(3) 0.9483(4) 0.5695(3) 0.123(3) Uani 1 1 d . . . . .
H10D H 0.209597 0.943183 0.593854 0.184 Uiso 0.467(12) 1 calc R U P A 2
H10E H 0.195051 0.988789 0.562966 0.184 Uiso 0.467(12) 1 calc R U P A 2
H10F H 0.213525 0.926833 0.551096 0.184 Uiso 0.467(12) 1 calc R U P A 2
H101 H 0.202612 0.973406 0.549798 0.147 Uiso 0.533(12) 1 calc R U P A 1
C102 C 0.3119(3) 0.6524(4) 0.3476(2) 0.144(3) Uani 1 1 d . . . . .
H10A H 0.283921 0.635002 0.359939 0.215 Uiso 1 1 calc R U . . .
H10B H 0.306158 0.653510 0.320949 0.215 Uiso 1 1 calc R U . . .
H10C H 0.316572 0.691178 0.356881 0.215 Uiso 1 1 calc R U . . .
O27 O 0.1553(4) 0.8684(6) 0.6294(3) 0.117(5) Uani 0.467(12) 1 d . . P A 2
O28 O 0.2252(3) 0.9387(6) 0.5889(3) 0.143(5) Uani 0.533(12) 1 d . . P A 1


_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 Zn2 3.0093(8) . ?
Zn1 Zn3 3.0178(7) . ?
Zn1 O2 2.141(2) . ?
Zn1 O3 2.106(3) . ?
Zn1 O5 2.036(3) . ?
Zn1 O7 2.025(3) . ?
Zn1 O9 2.142(3) . ?
Zn1 O13 2.085(3) . ?
Zn2 O1 2.106(3) . ?
Zn2 O8 2.039(2) . ?
Zn2 O9 2.098(3) . ?
Zn2 O13 2.029(3) . ?
Zn2 O14 2.172(3) . ?
Zn2 O18 2.033(3) . ?
Zn3 O2 2.107(3) . ?
Zn3 O4 2.131(3) . ?
Zn3 O10 2.056(3) . ?
Zn3 O11 2.172(3) . ?
Zn3 O13 2.013(2) . ?
Zn3 O16 2.046(3) . ?
S1 O3 1.461(3) . ?
S1 O6 1.438(3) . ?
S1 C1 1.759(4) . ?
S1 C4 1.757(4) . ?
S2 O1 1.460(3) . ?
S2 O12 1.430(3) . ?
S2 C11 1.763(4) . ?
S2 C13 1.758(4) . ?
S3 O4 1.454(3) . ?
S3 O15 1.440(3) . ?
S3 C21 1.755(4) . ?
S3 C22 1.760(4) . ?
S4 O20 1.434(3) . ?
S4 O22 1.433(3) . ?
S4 C6 1.779(5) . ?
S4 C28 1.774(4) . ?
O2 C10 1.304(4) . ?
O5 C9 1.272(5) . ?
O7 C23 1.262(5) . ?
O8 C9 1.250(5) . ?
O9 C7 1.305(4) . ?
O10 C23 1.258(5) . ?
O11 C18 1.325(4) . ?
O14 C2 1.312(5) . ?
O16 C19 1.233(5) . ?
O17 H17 0.8200 . ?
O17 C54 1.375(5) . ?
O18 C24 1.205(6) . ?
O19 C38 1.401(5) . ?
O19 C82 1.440(5) . ?
O21 C26 1.408(5) . ?
O21 C70 1.452(5) . ?
O23 H23 0.8200 . ?
O23 C35 1.365(5) . ?
C1 C5 1.402(5) . ?
C1 C7 1.421(5) . ?
C2 C6 1.412(5) . ?
C2 C11 1.394(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.406(5) . ?
C3 C8 1.384(5) . ?
N1 C19 1.327(5) . ?
N1 C71 1.442(6) . ?
N1 C81 1.460(6) . ?
C4 C10 1.417(5) . ?
O24 C79 1.199(6) . ?
C5 H5 0.9300 . ?
C5 C16 1.400(5) . ?
C6 C31 1.409(6) . ?
C7 C13 1.426(5) . ?
C8 C12 1.393(5) . ?
C8 C33 1.536(5) . ?
C9 C17 1.498(5) . ?
C10 C21 1.433(5) . ?
C11 C57 1.408(6) . ?
N2 C24 1.331(6) . ?
N2 C48 1.427(6) . ?
N2 C91 1.457(6) . ?
C12 H12 0.9300 . ?
C12 C21 1.386(5) . ?
C13 C14 1.398(5) . ?
C14 H14 0.9300 . ?
C14 C16 1.385(5) . ?
C15 C38 1.395(6) . ?
C15 C40 1.388(6) . ?
C15 C52 1.516(6) . ?
C16 C34 1.534(5) . ?
N3 C79 1.312(6) . ?
N3 C87 1.442(6) . ?
N3 C99 1.461(7) . ?
C17 C37 1.389(6) . ?
C17 C43 1.392(6) . ?
C18 C22 1.416(6) . ?
C18 C28 1.400(6) . ?
C19 H19 0.9300 . ?
C20 C25 1.396(6) . ?
C20 C38 1.380(6) . ?
C20 C66 1.527(6) . ?
N4 C74 1.410(7) . ?
N4 C89 1.391(7) . ?
N4 C100 1.343(10) . ?
C22 C27 1.386(5) . ?
C23 C36 1.502(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C29 1.371(6) . ?
C26 C30 1.397(7) . ?
C26 C62 1.393(7) . ?
N5 C83 1.399(6) . ?
N5 C94 1.324(7) . ?
N5 C98 1.445(7) . ?
C27 H27 0.9300 . ?
C27 C46 1.408(6) . ?
C28 C32 1.413(5) . ?
C29 H29 0.9300 . ?
C29 C40 1.370(6) . ?
C30 C56 1.403(6) . ?
C30 C67 1.506(7) . ?
C31 H31 0.9300 . ?
C31 C75 1.407(7) . ?
C32 H32 0.9300 . ?
C32 C46 1.374(6) . ?
C33 C42 1.528(6) . ?
C33 C65 1.531(6) . ?
C33 C77 1.537(6) . ?
C34 C44 1.517(6) . ?
C34 C63 1.522(6) . ?
C34 C80 1.529(6) . ?
C35 C39 1.393(7) . ?
C35 C60 1.409(7) . ?
C36 C45 1.378(6) . ?
C36 C59 1.382(6) . ?
C37 H37 0.9300 . ?
C37 C64 1.374(6) . ?
C39 C67 1.521(7) . ?
C39 C69 1.412(7) . ?
C40 H40 0.9300 . ?
C41 C51 1.376(7) . ?
C41 C61 1.383(6) . ?
C41 C82 1.506(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C49 1.384(6) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45 0.9300 . ?
C45 C51 1.391(6) . ?
C46 C78 1.535(5) . ?
C47 H47 0.9300 . ?
C47 C55 1.377(8) . ?
C47 C62 1.400(6) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49 0.9300 . ?
C49 C50 1.379(6) . ?
C50 C64 1.405(7) . ?
C50 C70 1.510(6) . ?
C51 H51 0.9300 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.524(6) . ?
C53 C54 1.395(7) . ?
C53 C72 1.387(6) . ?
C54 C68 1.399(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.388(8) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C57 C75 1.387(6) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C58 C78 1.504(7) . ?
C59 H59 0.9300 . ?
C59 C61 1.384(6) . ?
C60 C66 1.495(7) . ?
C60 C73 1.402(7) . ?
C61 H61 0.9300 . ?
C62 C86 1.500(8) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64 0.9300 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
N6 C92 1.409(8) . ?
N6 C93 1.438(8) . ?
N6 C101 1.372(8) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C84 1.402(7) . ?
C68 C86 1.517(8) . ?
C69 H69 0.9300 . ?
C69 C85 1.374(8) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72 0.9300 . ?
C72 C76 1.385(8) . ?
C73 H73 0.9300 . ?
C73 C85 1.367(7) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C88 1.552(7) . ?
C76 H76 0.9300 . ?
C76 C84 1.367(8) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C95 1.530(9) . ?
C78 C97 1.538(9) . ?
C79 H79 0.9300 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 C90 1.531(9) . ?
C88 C96 1.511(9) . ?
C88 C102 1.495(10) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C92 H92 0.9300 . ?
C92 O27 1.365(12) . ?
O25 C94 1.224(7) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94 0.9300 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
O26 C100 1.356(10) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 H100 0.9300 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C101 H101 0.9300 . ?
C101 O28 1.094(11) . ?
C102 H10A 0.9600 . ?
C102 H10B 0.9600 . ?
C102 H10C 0.9600 . ?

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










O2 Zn3 O4 82.37(10) . . ?
O2 Zn3 O11 84.55(10) . . ?
O4 Zn3 O11 85.06(10) . . ?
O10 Zn3 O2 95.58(11) . . ?
O10 Zn3 O4 88.95(11) . . ?
O10 Zn3 O11 173.94(10) . . ?
O13 Zn3 O2 83.62(10) . . ?
O13 Zn3 O4 165.86(10) . . ?
O13 Zn3 O10 94.34(10) . . ?
O13 Zn3 O11 91.69(10) . . ?
O13 Zn3 O16 100.52(11) . . ?
O16 Zn3 O2 171.69(10) . . ?
O16 Zn3 O4 93.14(10) . . ?
O16 Zn3 O10 91.31(11) . . ?
O16 Zn3 O11 88.12(11) . . ?
O3 S1 C1 110.20(16) . . ?
O3 S1 C4 110.60(16) . . ?
O6 S1 O3 115.44(15) . . ?
O6 S1 C1 108.48(17) . . ?
O6 S1 C4 107.59(17) . . ?
C4 S1 C1 103.87(16) . . ?
O1 S2 C11 107.35(17) . . ?
O1 S2 C13 109.62(17) . . ?
O12 S2 O1 115.46(16) . . ?
O12 S2 C11 106.90(19) . . ?
O12 S2 C13 108.04(18) . . ?
C13 S2 C11 109.32(17) . . ?
O4 S3 C21 109.85(16) . . ?
O4 S3 C22 108.12(18) . . ?
O15 S3 O4 115.79(17) . . ?
O15 S3 C21 108.10(18) . . ?
O15 S3 C22 107.46(18) . . ?
C21 S3 C22 107.16(19) . . ?
O20 S4 C6 107.67(19) . . ?
O20 S4 C28 108.1(2) . . ?
O22 S4 O20 118.6(2) . . ?
O22 S4 C6 106.5(2) . . ?
O22 S4 C28 107.06(19) . . ?
C28 S4 C6 108.65(19) . . ?
S2 O1 Zn2 122.38(15) . . ?
Zn3 O2 Zn1 90.53(10) . . ?
C10 O2 Zn1 134.9(2) . . ?
C10 O2 Zn3 132.6(2) . . ?
S1 O3 Zn1 122.91(14) . . ?
S3 O4 Zn3 121.75(16) . . ?
C9 O5 Zn1 124.6(2) . . ?
C23 O7 Zn1 125.8(3) . . ?
C9 O8 Zn2 126.4(2) . . ?
Zn2 O9 Zn1 90.42(10) . . ?
C7 O9 Zn1 136.3(2) . . ?
C7 O9 Zn2 133.3(2) . . ?
C23 O10 Zn3 123.0(2) . . ?
C18 O11 Zn3 129.0(3) . . ?
Zn2 O13 Zn1 94.01(10) . . ?
Zn3 O13 Zn1 94.85(11) . . ?
Zn3 O13 Zn2 139.29(13) . . ?
C2 O14 Zn2 130.3(2) . . ?
C19 O16 Zn3 121.1(3) . . ?
C54 O17 H17 109.5 . . ?
C24 O18 Zn2 122.2(3) . . ?
C38 O19 C82 110.5(3) . . ?
C26 O21 C70 110.6(3) . . ?
C35 O23 H23 109.5 . . ?
C5 C1 S1 114.8(3) . . ?
C5 C1 C7 122.9(3) . . ?
C7 C1 S1 122.0(3) . . ?
O14 C2 C6 123.4(4) . . ?
O14 C2 C11 120.3(3) . . ?
C11 C2 C6 116.3(4) . . ?
C4 C3 H3 118.7 . . ?
C8 C3 H3 118.7 . . ?
C8 C3 C4 122.5(3) . . ?
C19 N1 C71 121.1(4) . . ?
C19 N1 C81 120.3(4) . . ?
C71 N1 C81 118.4(4) . . ?
C3 C4 S1 114.3(3) . . ?
C3 C4 C10 122.2(3) . . ?
C10 C4 S1 123.2(3) . . ?
C1 C5 H5 119.3 . . ?
C16 C5 C1 121.4(4) . . ?
C16 C5 H5 119.3 . . ?
C2 C6 S4 121.3(3) . . ?
C31 C6 S4 117.9(3) . . ?
C31 C6 C2 120.2(4) . . ?
O9 C7 C1 122.1(3) . . ?
O9 C7 C13 123.7(3) . . ?
C1 C7 C13 114.1(3) . . ?
C3 C8 C12 116.2(3) . . ?
C3 C8 C33 123.5(3) . . ?
C12 C8 C33 120.3(3) . . ?
O5 C9 C17 117.2(4) . . ?
O8 C9 O5 126.1(3) . . ?
O8 C9 C17 116.7(4) . . ?
O2 C10 C4 122.8(3) . . ?
O2 C10 C21 123.3(3) . . ?
C4 C10 C21 113.9(3) . . ?
C2 C11 S2 120.5(3) . . ?
C2 C11 C57 123.1(4) . . ?
C57 C11 S2 116.1(3) . . ?
C24 N2 C48 119.1(4) . . ?
C24 N2 C91 122.6(4) . . ?
C48 N2 C91 118.1(4) . . ?
C8 C12 H12 118.7 . . ?
C21 C12 C8 122.6(3) . . ?
C21 C12 H12 118.7 . . ?
C7 C13 S2 123.7(3) . . ?
C14 C13 S2 114.2(3) . . ?
C14 C13 C7 122.1(3) . . ?
C13 C14 H14 118.7 . . ?
C16 C14 C13 122.6(3) . . ?
C16 C14 H14 118.7 . . ?
C38 C15 C52 122.8(4) . . ?
C40 C15 C38 117.2(4) . . ?
C40 C15 C52 119.9(4) . . ?
C5 C16 C34 120.1(3) . . ?
C14 C16 C5 116.7(3) . . ?
C14 C16 C34 123.2(3) . . ?
C79 N3 C87 121.6(5) . . ?
C79 N3 C99 121.5(5) . . ?
C87 N3 C99 116.8(5) . . ?
C37 C17 C9 120.7(4) . . ?
C37 C17 C43 118.4(4) . . ?
C43 C17 C9 120.8(4) . . ?
O11 C18 C22 119.7(4) . . ?
O11 C18 C28 124.2(4) . . ?
C28 C18 C22 116.1(3) . . ?
O16 C19 N1 123.3(4) . . ?
O16 C19 H19 118.4 . . ?
N1 C19 H19 118.4 . . ?
C25 C20 C66 120.5(4) . . ?
C38 C20 C25 117.8(4) . . ?
C38 C20 C66 121.5(4) . . ?
C89 N4 C74 120.4(5) . . ?
C100 N4 C74 120.8(6) . . ?
C100 N4 C89 118.5(6) . . ?
C10 C21 S3 123.4(3) . . ?
C12 C21 S3 114.2(3) . . ?
C12 C21 C10 122.5(3) . . ?
C18 C22 S3 120.1(3) . . ?
C27 C22 S3 117.7(3) . . ?
C27 C22 C18 122.1(4) . . ?
O7 C23 C36 116.2(3) . . ?
O10 C23 O7 126.6(4) . . ?
O10 C23 C36 117.2(4) . . ?
O18 C24 N2 122.8(4) . . ?
O18 C24 H24 118.6 . . ?
N2 C24 H24 118.6 . . ?
C20 C25 H25 119.5 . . ?
C29 C25 C20 121.0(4) . . ?
C29 C25 H25 119.5 . . ?
C30 C26 O21 118.1(4) . . ?
C62 C26 O21 118.8(4) . . ?
C62 C26 C30 123.1(4) . . ?
C83 N5 C98 114.7(5) . . ?
C94 N5 C83 124.1(5) . . ?
C94 N5 C98 120.8(5) . . ?
C22 C27 H27 119.5 . . ?
C22 C27 C46 121.0(4) . . ?
C46 C27 H27 119.5 . . ?
C18 C28 S4 121.9(3) . . ?
C18 C28 C32 121.2(4) . . ?
C32 C28 S4 116.8(3) . . ?
C25 C29 H29 120.1 . . ?
C25 C29 C40 119.7(4) . . ?
C40 C29 H29 120.1 . . ?
C26 C30 C56 117.0(5) . . ?
C26 C30 C67 122.6(4) . . ?
C56 C30 C67 120.3(5) . . ?
C6 C31 H31 118.5 . . ?
C75 C31 C6 123.0(4) . . ?
C75 C31 H31 118.5 . . ?
C28 C32 H32 119.0 . . ?
C46 C32 C28 121.9(4) . . ?
C46 C32 H32 119.0 . . ?
C42 C33 C8 108.4(3) . . ?
C42 C33 C65 110.4(3) . . ?
C42 C33 C77 109.6(4) . . ?
C65 C33 C8 109.5(3) . . ?
C65 C33 C77 107.2(4) . . ?
C77 C33 C8 111.7(3) . . ?
C44 C34 C16 108.9(3) . . ?
C44 C34 C63 108.1(4) . . ?
C44 C34 C80 109.9(4) . . ?
C63 C34 C16 111.4(4) . . ?
C63 C34 C80 108.9(4) . . ?
C80 C34 C16 109.6(4) . . ?
O23 C35 C39 120.7(5) . . ?
O23 C35 C60 117.9(4) . . ?
C39 C35 C60 121.4(5) . . ?
C45 C36 C23 119.5(4) . . ?
C45 C36 C59 118.7(4) . . ?
C59 C36 C23 121.6(4) . . ?
C17 C37 H37 119.3 . . ?
C64 C37 C17 121.3(4) . . ?
C64 C37 H37 119.3 . . ?
C15 C38 O19 117.9(4) . . ?
C20 C38 O19 119.7(4) . . ?
C20 C38 C15 122.3(4) . . ?
C35 C39 C67 122.0(5) . . ?
C35 C39 C69 117.7(5) . . ?
C69 C39 C67 120.2(5) . . ?
C15 C40 H40 119.1 . . ?
C29 C40 C15 121.7(4) . . ?
C29 C40 H40 119.1 . . ?
C51 C41 C61 119.4(4) . . ?
C51 C41 C82 120.7(4) . . ?
C61 C41 C82 119.8(4) . . ?
C33 C42 H42A 109.5 . . ?
C33 C42 H42B 109.5 . . ?
C33 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C17 C43 H43 119.6 . . ?
C49 C43 C17 120.7(4) . . ?
C49 C43 H43 119.6 . . ?
C34 C44 H44A 109.5 . . ?
C34 C44 H44B 109.5 . . ?
C34 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C45 H45 119.6 . . ?
C36 C45 C51 120.7(4) . . ?
C51 C45 H45 119.6 . . ?
C27 C46 C78 118.3(4) . . ?
C32 C46 C27 117.5(4) . . ?
C32 C46 C78 124.2(4) . . ?
C55 C47 H47 119.4 . . ?
C55 C47 C62 121.1(5) . . ?
C62 C47 H47 119.4 . . ?
N2 C48 H48A 109.5 . . ?
N2 C48 H48B 109.5 . . ?
N2 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C43 C49 H49 119.7 . . ?
C50 C49 C43 120.6(4) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 C64 119.1(4) . . ?
C49 C50 C70 119.1(4) . . ?
C64 C50 C70 121.7(4) . . ?
C41 C51 C45 120.1(4) . . ?
C41 C51 H51 119.9 . . ?
C45 C51 H51 119.9 . . ?
C15 C52 H52A 109.4 . . ?
C15 C52 H52B 109.4 . . ?
C15 C52 C53 111.2(4) . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C54 C53 C52 121.1(4) . . ?
C72 C53 C52 120.0(5) . . ?
C72 C53 C54 118.8(5) . . ?
O17 C54 C53 119.8(4) . . ?
O17 C54 C68 118.9(4) . . ?
C53 C54 C68 121.3(4) . . ?
C47 C55 H55 119.9 . . ?
C47 C55 C56 120.2(5) . . ?
C56 C55 H55 119.9 . . ?
C30 C56 H56 119.6 . . ?
C55 C56 C30 120.9(5) . . ?
C55 C56 H56 119.6 . . ?
C11 C57 H57 119.4 . . ?
C75 C57 C11 121.1(4) . . ?
C75 C57 H57 119.4 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C78 C58 H58A 109.5 . . ?
C78 C58 H58B 109.5 . . ?
C78 C58 H58C 109.5 . . ?
C36 C59 H59 119.6 . . ?
C36 C59 C61 120.9(4) . . ?
C61 C59 H59 119.6 . . ?
C35 C60 C66 120.7(5) . . ?
C73 C60 C35 117.8(5) . . ?
C73 C60 C66 121.4(5) . . ?
C41 C61 C59 120.1(4) . . ?
C41 C61 H61 120.0 . . ?
C59 C61 H61 120.0 . . ?
C26 C62 C47 117.3(5) . . ?
C26 C62 C86 122.1(4) . . ?
C47 C62 C86 120.6(5) . . ?
C34 C63 H63A 109.5 . . ?
C34 C63 H63B 109.5 . . ?
C34 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C37 C64 C50 119.9(4) . . ?
C37 C64 H64 120.1 . . ?
C50 C64 H64 120.1 . . ?
C33 C65 H65A 109.5 . . ?
C33 C65 H65B 109.5 . . ?
C33 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C20 C66 H66A 109.5 . . ?
C20 C66 H66B 109.5 . . ?
C60 C66 C20 110.8(4) . . ?
C60 C66 H66A 109.5 . . ?
C60 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
C92 N6 C93 119.8(5) . . ?
C101 N6 C92 120.5(7) . . ?
C101 N6 C93 119.5(7) . . ?
C30 C67 C39 112.4(4) . . ?
C30 C67 H67A 109.1 . . ?
C30 C67 H67B 109.1 . . ?
C39 C67 H67A 109.1 . . ?
C39 C67 H67B 109.1 . . ?
H67A C67 H67B 107.8 . . ?
C54 C68 C84 117.6(5) . . ?
C54 C68 C86 121.4(4) . . ?
C84 C68 C86 121.0(5) . . ?
C39 C69 H69 119.1 . . ?
C85 C69 C39 121.8(5) . . ?
C85 C69 H69 119.1 . . ?
O21 C70 C50 110.3(4) . . ?
O21 C70 H70A 109.6 . . ?
O21 C70 H70B 109.6 . . ?
C50 C70 H70A 109.6 . . ?
C50 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
N1 C71 H71A 109.5 . . ?
N1 C71 H71B 109.5 . . ?
N1 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C53 C72 H72 119.5 . . ?
C76 C72 C53 120.9(5) . . ?
C76 C72 H72 119.5 . . ?
C60 C73 H73 119.0 . . ?
C85 C73 C60 122.0(5) . . ?
C85 C73 H73 119.0 . . ?
N4 C74 H74A 109.5 . . ?
N4 C74 H74B 109.5 . . ?
N4 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C31 C75 C88 121.5(4) . . ?
C57 C75 C31 116.3(4) . . ?
C57 C75 C88 122.2(5) . . ?
C72 C76 H76 120.2 . . ?
C84 C76 C72 119.6(5) . . ?
C84 C76 H76 120.2 . . ?
C33 C77 H77A 109.5 . . ?
C33 C77 H77B 109.5 . . ?
C33 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C46 C78 C97 109.2(5) . . ?
C58 C78 C46 108.3(4) . . ?
C58 C78 C95 107.9(5) . . ?
C58 C78 C97 108.9(5) . . ?
C95 C78 C46 110.9(5) . . ?
C95 C78 C97 111.6(6) . . ?
O24 C79 N3 126.5(6) . . ?
O24 C79 H79 116.8 . . ?
N3 C79 H79 116.8 . . ?
C34 C80 H80A 109.5 . . ?
C34 C80 H80B 109.5 . . ?
C34 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N1 C81 H81A 109.5 . . ?
N1 C81 H81B 109.5 . . ?
N1 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O19 C82 C41 110.5(4) . . ?
O19 C82 H82A 109.5 . . ?
O19 C82 H82B 109.5 . . ?
C41 C82 H82A 109.5 . . ?
C41 C82 H82B 109.5 . . ?
H82A C82 H82B 108.1 . . ?
N5 C83 H83A 109.5 . . ?
N5 C83 H83B 109.5 . . ?
N5 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C68 C84 H84 119.1 . . ?
C76 C84 C68 121.8(5) . . ?
C76 C84 H84 119.1 . . ?
C69 C85 H85 120.3 . . ?
C73 C85 C69 119.3(5) . . ?
C73 C85 H85 120.3 . . ?
C62 C86 C68 112.6(4) . . ?
C62 C86 H86A 109.1 . . ?
C62 C86 H86B 109.1 . . ?
C68 C86 H86A 109.1 . . ?
C68 C86 H86B 109.1 . . ?
H86A C86 H86B 107.8 . . ?
N3 C87 H87A 109.5 . . ?
N3 C87 H87B 109.5 . . ?
N3 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C90 C88 C75 108.2(5) . . ?
C96 C88 C75 111.8(4) . . ?
C96 C88 C90 108.2(6) . . ?
C102 C88 C75 107.8(6) . . ?
C102 C88 C90 108.7(6) . . ?
C102 C88 C96 112.1(6) . . ?
N4 C89 H89A 109.5 . . ?
N4 C89 H89B 109.5 . . ?
N4 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N2 C91 H91A 109.5 . . ?
N2 C91 H91B 109.5 . . ?
N2 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N6 C92 H92A 109.5 . . ?
N6 C92 H92B 109.5 . . ?
N6 C92 H92C 109.5 . . ?
N6 C92 H92 114.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O27 C92 N6 131.1(7) . . ?
O27 C92 H92 114.5 . . ?
N6 C93 H93A 109.5 . . ?
N6 C93 H93B 109.5 . . ?
N6 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N5 C94 H94 117.4 . . ?
O25 C94 N5 125.3(6) . . ?
O25 C94 H94 117.4 . . ?
C78 C95 H95A 109.5 . . ?
C78 C95 H95B 109.5 . . ?
C78 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C88 C96 H96A 109.5 . . ?
C88 C96 H96B 109.5 . . ?
C88 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C78 C97 H97A 109.5 . . ?
C78 C97 H97B 109.5 . . ?
C78 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N5 C98 H98A 109.5 . . ?
N5 C98 H98B 109.5 . . ?
N5 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N3 C99 H99A 109.5 . . ?
N3 C99 H99B 109.5 . . ?
N3 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N4 C100 O26 120.9(8) . . ?
N4 C100 H100 119.6 . . ?
O26 C100 H100 119.6 . . ?
N6 C101 H10D 109.5 . . ?
N6 C101 H10E 109.5 . . ?
N6 C101 H10F 109.5 . . ?
N6 C101 H101 115.6 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
O28 C101 N6 128.8(11) . . ?
O28 C101 H101 115.6 . . ?
C88 C102 H10A 109.5 . . ?
C88 C102 H10B 109.5 . . ?
C88 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?

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 O2 C10 C4 -7.5(6) . . . . ?
Zn1 O2 C10 C21 175.1(3) . . . . ?
Zn1 O5 C9 O8 28.7(6) . . . . ?
Zn1 O5 C9 C17 -149.8(3) . . . . ?
Zn1 O7 C23 O10 -35.7(6) . . . . ?
Zn1 O7 C23 C36 142.8(3) . . . . ?
Zn1 O9 C7 C1 -3.4(5) . . . . ?
Zn1 O9 C7 C13 175.8(2) . . . . ?
Zn2 O8 C9 O5 -22.0(6) . . . . ?
Zn2 O8 C9 C17 156.6(3) . . . . ?
Zn2 O9 C7 C1 175.9(2) . . . . ?
Zn2 O9 C7 C13 -4.9(5) . . . . ?
Zn2 O14 C2 C6 137.9(3) . . . . ?
Zn2 O14 C2 C11 -43.8(5) . . . . ?
Zn2 O18 C24 N2 -134.5(4) . . . . ?
Zn3 O2 C10 C4 -166.5(3) . . . . ?
Zn3 O2 C10 C21 16.1(6) . . . . ?
Zn3 O10 C23 O7 23.6(6) . . . . ?
Zn3 O10 C23 C36 -154.8(3) . . . . ?
Zn3 O11 C18 C22 45.4(5) . . . . ?
Zn3 O11 C18 C28 -135.8(4) . . . . ?
Zn3 O16 C19 N1 179.5(3) . . . . ?
S1 C1 C5 C16 -174.0(3) . . . . ?
S1 C1 C7 O9 -7.8(5) . . . . ?
S1 C1 C7 C13 172.9(2) . . . . ?
S1 C4 C10 O2 3.4(5) . . . . ?
S1 C4 C10 C21 -179.0(3) . . . . ?
S2 C11 C57 C75 172.9(4) . . . . ?
S2 C13 C14 C16 -178.3(3) . . . . ?
S3 C22 C27 C46 -178.7(3) . . . . ?
S4 C6 C31 C75 -169.0(4) . . . . ?
S4 C28 C32 C46 175.2(4) . . . . ?
O1 S2 C11 C2 43.3(4) . . . . ?
O1 S2 C11 C57 -130.8(3) . . . . ?
O1 S2 C13 C7 -25.9(3) . . . . ?
O1 S2 C13 C14 153.3(2) . . . . ?
O2 C10 C21 S3 1.3(5) . . . . ?
O2 C10 C21 C12 -178.6(4) . . . . ?
O3 S1 C1 C5 -146.9(2) . . . . ?
O3 S1 C1 C7 38.0(3) . . . . ?
O3 S1 C4 C3 157.6(3) . . . . ?
O3 S1 C4 C10 -27.6(4) . . . . ?
O4 S3 C21 C10 18.9(4) . . . . ?
O4 S3 C21 C12 -161.1(3) . . . . ?
O4 S3 C22 C18 -48.3(4) . . . . ?
O4 S3 C22 C27 130.2(3) . . . . ?
O5 C9 C17 C37 11.2(6) . . . . ?
O5 C9 C17 C43 -172.7(4) . . . . ?
O6 S1 O3 Zn1 178.45(16) . . . . ?
O6 S1 C1 C5 -19.6(3) . . . . ?
O6 S1 C1 C7 165.3(3) . . . . ?
O6 S1 C4 C3 30.7(3) . . . . ?
O6 S1 C4 C10 -154.5(3) . . . . ?
O7 C23 C36 C45 -9.7(6) . . . . ?
O7 C23 C36 C59 174.3(4) . . . . ?
O8 C9 C17 C37 -167.5(4) . . . . ?
O8 C9 C17 C43 8.6(6) . . . . ?
O9 C7 C13 S2 0.6(5) . . . . ?
O9 C7 C13 C14 -178.5(3) . . . . ?
O10 C23 C36 C45 168.8(4) . . . . ?
O10 C23 C36 C59 -7.1(6) . . . . ?
O11 C18 C22 S3 -4.5(5) . . . . ?
O11 C18 C22 C27 177.0(4) . . . . ?
O11 C18 C28 S4 7.3(6) . . . . ?
O11 C18 C28 C32 -176.1(4) . . . . ?
O12 S2 O1 Zn2 177.34(17) . . . . ?
O12 S2 C11 C2 167.8(3) . . . . ?
O12 S2 C11 C57 -6.3(4) . . . . ?
O12 S2 C13 C7 -152.5(3) . . . . ?
O12 S2 C13 C14 26.7(3) . . . . ?
O14 C2 C6 S4 -12.0(5) . . . . ?
O14 C2 C6 C31 177.4(4) . . . . ?
O14 C2 C11 S2 8.5(5) . . . . ?
O14 C2 C11 C57 -177.8(4) . . . . ?
O15 S3 O4 Zn3 -177.79(17) . . . . ?
O15 S3 C21 C10 146.2(3) . . . . ?
O15 S3 C21 C12 -33.9(4) . . . . ?
O15 S3 C22 C18 -173.9(3) . . . . ?
O15 S3 C22 C27 4.6(4) . . . . ?
O17 C54 C68 C84 179.3(4) . . . . ?
O17 C54 C68 C86 -2.8(7) . . . . ?
O20 S4 C6 C2 -36.7(4) . . . . ?
O20 S4 C6 C31 134.1(3) . . . . ?
O20 S4 C28 C18 40.5(4) . . . . ?
O20 S4 C28 C32 -136.3(3) . . . . ?
O21 C26 C30 C56 175.7(4) . . . . ?
O21 C26 C30 C67 -6.7(6) . . . . ?
O21 C26 C62 C47 -175.9(4) . . . . ?
O21 C26 C62 C86 5.3(6) . . . . ?
O22 S4 C6 C2 -164.8(3) . . . . ?
O22 S4 C6 C31 6.0(4) . . . . ?
O22 S4 C28 C18 169.3(3) . . . . ?
O22 S4 C28 C32 -7.5(4) . . . . ?
O23 C35 C39 C67 3.4(7) . . . . ?
O23 C35 C39 C69 179.8(4) . . . . ?
O23 C35 C60 C66 -3.4(6) . . . . ?
O23 C35 C60 C73 -179.5(4) . . . . ?
C1 S1 O3 Zn1 -58.2(2) . . . . ?
C1 S1 C4 C3 -84.2(3) . . . . ?
C1 S1 C4 C10 90.6(3) . . . . ?
C1 C5 C16 C14 0.7(5) . . . . ?
C1 C5 C16 C34 -179.9(3) . . . . ?
C1 C7 C13 S2 179.9(2) . . . . ?
C1 C7 C13 C14 0.8(5) . . . . ?
C2 C6 C31 C75 1.9(7) . . . . ?
C2 C11 C57 C75 -1.1(7) . . . . ?
C3 C4 C10 O2 177.8(3) . . . . ?
C3 C4 C10 C21 -4.6(5) . . . . ?
C3 C8 C12 C21 -0.9(6) . . . . ?
C3 C8 C33 C42 -117.3(4) . . . . ?
C3 C8 C33 C65 122.2(4) . . . . ?
C3 C8 C33 C77 3.6(5) . . . . ?
C4 S1 O3 Zn1 56.0(2) . . . . ?
C4 S1 C1 C5 94.6(3) . . . . ?
C4 S1 C1 C7 -80.4(3) . . . . ?
C4 C3 C8 C12 0.2(5) . . . . ?
C4 C3 C8 C33 -178.9(3) . . . . ?
C4 C10 C21 S3 -176.2(3) . . . . ?
C4 C10 C21 C12 3.8(5) . . . . ?
C5 C1 C7 O9 177.6(3) . . . . ?
C5 C1 C7 C13 -1.7(5) . . . . ?
C5 C16 C34 C44 -65.3(5) . . . . ?
C5 C16 C34 C63 175.6(4) . . . . ?
C5 C16 C34 C80 55.0(5) . . . . ?
C6 S4 C28 C18 -76.1(4) . . . . ?
C6 S4 C28 C32 107.1(4) . . . . ?
C6 C2 C11 S2 -173.1(3) . . . . ?
C6 C2 C11 C57 0.6(6) . . . . ?
C6 C31 C75 C57 -2.2(7) . . . . ?
C6 C31 C75 C88 176.0(5) . . . . ?
C7 C1 C5 C16 1.0(5) . . . . ?
C7 C13 C14 C16 0.8(5) . . . . ?
C8 C3 C4 S1 177.7(3) . . . . ?
C8 C3 C4 C10 2.8(6) . . . . ?
C8 C12 C21 S3 178.9(3) . . . . ?
C8 C12 C21 C10 -1.2(6) . . . . ?
C9 C17 C37 C64 175.3(4) . . . . ?
C9 C17 C43 C49 -175.5(4) . . . . ?
C11 S2 O1 Zn2 -63.6(2) . . . . ?
C11 S2 C13 C7 91.5(3) . . . . ?
C11 S2 C13 C14 -89.3(3) . . . . ?
C11 C2 C6 S4 169.6(3) . . . . ?
C11 C2 C6 C31 -1.0(6) . . . . ?
C11 C57 C75 C31 1.8(7) . . . . ?
C11 C57 C75 C88 -176.4(5) . . . . ?
C12 C8 C33 C42 63.7(5) . . . . ?
C12 C8 C33 C65 -56.8(5) . . . . ?
C12 C8 C33 C77 -175.4(4) . . . . ?
C13 S2 O1 Zn2 55.1(2) . . . . ?
C13 S2 C11 C2 -75.5(3) . . . . ?
C13 S2 C11 C57 110.4(3) . . . . ?
C13 C14 C16 C5 -1.6(5) . . . . ?
C13 C14 C16 C34 179.0(3) . . . . ?
C14 C16 C34 C44 114.1(4) . . . . ?
C14 C16 C34 C63 -5.0(5) . . . . ?
C14 C16 C34 C80 -125.6(4) . . . . ?
C15 C52 C53 C54 77.2(5) . . . . ?
C15 C52 C53 C72 -98.2(5) . . . . ?
C17 C37 C64 C50 0.9(8) . . . . ?
C17 C43 C49 C50 -0.5(7) . . . . ?
C18 C22 C27 C46 -0.2(6) . . . . ?
C18 C28 C32 C46 -1.7(7) . . . . ?
C20 C25 C29 C40 -1.3(7) . . . . ?
C21 S3 O4 Zn3 -55.0(2) . . . . ?
C21 S3 C22 C18 70.1(4) . . . . ?
C21 S3 C22 C27 -111.4(3) . . . . ?
C22 S3 O4 Zn3 61.6(2) . . . . ?
C22 S3 C21 C10 -98.3(3) . . . . ?
C22 S3 C21 C12 81.7(3) . . . . ?
C22 C18 C28 S4 -173.8(3) . . . . ?
C22 C18 C28 C32 2.8(6) . . . . ?
C22 C27 C46 C32 1.5(6) . . . . ?
C22 C27 C46 C78 179.8(4) . . . . ?
C23 C36 C45 C51 -175.5(5) . . . . ?
C23 C36 C59 C61 175.4(5) . . . . ?
C25 C20 C38 O19 -176.1(3) . . . . ?
C25 C20 C38 C15 5.1(6) . . . . ?
C25 C20 C66 C60 -69.0(6) . . . . ?
C25 C29 C40 C15 1.9(7) . . . . ?
C26 O21 C70 C50 -166.3(5) . . . . ?
C26 C30 C56 C55 2.2(7) . . . . ?
C26 C30 C67 C39 -99.0(5) . . . . ?
C26 C62 C86 C68 103.0(5) . . . . ?
C27 C46 C78 C58 57.6(6) . . . . ?
C27 C46 C78 C95 175.8(6) . . . . ?
C27 C46 C78 C97 -60.8(6) . . . . ?
C28 S4 C6 C2 80.2(4) . . . . ?
C28 S4 C6 C31 -109.0(4) . . . . ?
C28 C18 C22 S3 176.5(3) . . . . ?
C28 C18 C22 C27 -1.9(6) . . . . ?
C28 C32 C46 C27 -0.6(7) . . . . ?
C28 C32 C46 C78 -178.8(4) . . . . ?
C30 C26 C62 C47 6.7(7) . . . . ?
C30 C26 C62 C86 -172.0(4) . . . . ?
C31 C75 C88 C90 -52.8(7) . . . . ?
C31 C75 C88 C96 -171.9(6) . . . . ?
C31 C75 C88 C102 64.5(7) . . . . ?
C32 C46 C78 C58 -124.1(5) . . . . ?
C32 C46 C78 C95 -6.0(8) . . . . ?
C32 C46 C78 C97 117.4(6) . . . . ?
C33 C8 C12 C21 178.1(4) . . . . ?
C35 C39 C67 C30 80.6(6) . . . . ?
C35 C39 C69 C85 -0.3(7) . . . . ?
C35 C60 C66 C20 -83.2(6) . . . . ?
C35 C60 C73 C85 -0.1(7) . . . . ?
C36 C45 C51 C41 -0.1(8) . . . . ?
C36 C59 C61 C41 0.3(8) . . . . ?
C37 C17 C43 C49 0.7(6) . . . . ?
C38 O19 C82 C41 170.0(4) . . . . ?
C38 C15 C40 C29 0.9(6) . . . . ?
C38 C15 C52 C53 -104.4(5) . . . . ?
C38 C20 C25 C29 -2.1(6) . . . . ?
C38 C20 C66 C60 105.8(5) . . . . ?
C39 C35 C60 C66 177.9(4) . . . . ?
C39 C35 C60 C73 1.8(7) . . . . ?
C39 C69 C85 C73 1.9(8) . . . . ?
C40 C15 C38 O19 176.6(3) . . . . ?
C40 C15 C38 C20 -4.5(6) . . . . ?
C40 C15 C52 C53 72.8(5) . . . . ?
C43 C17 C37 C64 -0.9(7) . . . . ?
C43 C49 C50 C64 0.5(7) . . . . ?
C43 C49 C50 C70 -176.5(5) . . . . ?
C45 C36 C59 C61 -0.6(8) . . . . ?
C47 C55 C56 C30 2.4(8) . . . . ?
C47 C62 C86 C68 -75.7(6) . . . . ?
C48 N2 C24 O18 4.8(7) . . . . ?
C49 C50 C64 C37 -0.7(8) . . . . ?
C49 C50 C70 O21 -148.3(5) . . . . ?
C51 C41 C61 C59 0.2(8) . . . . ?
C51 C41 C82 O19 -40.1(7) . . . . ?
C52 C15 C38 O19 -6.1(6) . . . . ?
C52 C15 C38 C20 172.8(4) . . . . ?
C52 C15 C40 C29 -176.5(4) . . . . ?
C52 C53 C54 O17 5.3(6) . . . . ?
C52 C53 C54 C68 -176.6(4) . . . . ?
C52 C53 C72 C76 175.9(5) . . . . ?
C53 C54 C68 C84 1.2(7) . . . . ?
C53 C54 C68 C86 179.1(5) . . . . ?
C53 C72 C76 C84 0.3(8) . . . . ?
C54 C53 C72 C76 0.4(7) . . . . ?
C54 C68 C84 C76 -0.4(8) . . . . ?
C54 C68 C86 C62 -82.2(6) . . . . ?
C55 C47 C62 C26 -1.8(7) . . . . ?
C55 C47 C62 C86 177.0(5) . . . . ?
C56 C30 C67 C39 78.5(6) . . . . ?
C57 C75 C88 C90 125.3(6) . . . . ?
C57 C75 C88 C96 6.3(8) . . . . ?
C57 C75 C88 C102 -117.3(7) . . . . ?
C59 C36 C45 C51 0.5(8) . . . . ?
C60 C35 C39 C67 -178.0(4) . . . . ?
C60 C35 C39 C69 -1.6(7) . . . . ?
C60 C73 C85 C69 -1.7(8) . . . . ?
C61 C41 C51 C45 -0.2(8) . . . . ?
C61 C41 C82 O19 142.6(5) . . . . ?
C62 C26 C30 C56 -6.9(7) . . . . ?
C62 C26 C30 C67 170.7(4) . . . . ?
C62 C47 C55 C56 -2.6(8) . . . . ?
C64 C50 C70 O21 34.8(7) . . . . ?
C66 C20 C25 C29 172.9(4) . . . . ?
C66 C20 C38 O19 9.0(6) . . . . ?
C66 C20 C38 C15 -169.8(4) . . . . ?
C66 C60 C73 C85 -176.2(5) . . . . ?
C67 C30 C56 C55 -175.4(5) . . . . ?
C67 C39 C69 C85 176.2(5) . . . . ?
C69 C39 C67 C30 -95.7(6) . . . . ?
C70 O21 C26 C30 -92.2(5) . . . . ?
C70 O21 C26 C62 90.3(5) . . . . ?
C70 C50 C64 C37 176.2(5) . . . . ?
C71 N1 C19 O16 -1.3(6) . . . . ?
C72 C53 C54 O17 -179.3(4) . . . . ?
C72 C53 C54 C68 -1.2(7) . . . . ?
C72 C76 C84 C68 -0.3(9) . . . . ?
C73 C60 C66 C20 92.7(5) . . . . ?
C74 N4 C100 O26 -11.8(12) . . . . ?
C81 N1 C19 O16 -175.5(4) . . . . ?
C82 O19 C38 C15 -93.9(5) . . . . ?
C82 O19 C38 C20 87.2(5) . . . . ?
C82 C41 C51 C45 -177.5(5) . . . . ?
C82 C41 C61 C59 177.4(5) . . . . ?
C83 N5 C94 O25 -171.5(8) . . . . ?
C84 C68 C86 C62 95.6(6) . . . . ?
C86 C68 C84 C76 -178.3(5) . . . . ?
C87 N3 C79 O24 178.6(5) . . . . ?
C89 N4 C100 O26 174.8(8) . . . . ?
C91 N2 C24 O18 178.6(5) . . . . ?
C92 N6 C101 O28 1.4(17) . . . . ?
C93 N6 C92 O27 174.8(9) . . . . ?
C93 N6 C101 O28 -173.8(13) . . . . ?
C98 N5 C94 O25 0.3(12) . . . . ?
C99 N3 C79 O24 -3.6(9) . . . . ?
C101 N6 C92 O27 -0.3(12) . . . . ?

_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 -0.114 0.140 0.206 356.8 85.0 '2 C3H7NO'
2 -0.114 0.360 0.706 356.8 81.7 '2 C3H7NO'
3 0.114 0.640 0.294 356.8 84.8 '2 C3H7NO'
4 0.114 0.860 0.794 356.8 81.5 '2 C3H7NO'
5 0.157 0.108 0.242 8.6 0.0 ?
6 0.157 0.392 0.742 8.6 0.0 ?
7 0.386 0.140 0.294 356.8 83.3 '2 C3H7NO'
8 0.386 0.360 0.794 356.8 84.3 '2 C3H7NO'
9 0.343 0.608 0.242 8.6 0.0 ?
10 0.343 0.892 0.742 8.6 0.0 ?
11 0.614 0.640 0.206 356.8 82.2 '2 C3H7NO'
12 0.614 0.860 0.706 356.8 83.2 '2 C3H7NO'
13 0.657 0.108 0.258 8.6 0.0 ?
14 0.657 0.392 0.758 8.6 0.0 ?
15 0.843 0.608 0.258 8.6 0.0 ?
16 0.843 0.892 0.758 8.6 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
