# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mo_22may08cdyb_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2dcqm4
_database_code_depnum_ccdc_archive 'CCDC 2215806'
loop_
_audit_author_name
_audit_author_address
'youming si'
;Dlian  UNIV
China
;
_audit_update_record             
;
2022-10-27 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
_audit_creation_date             2022-05-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C54 H42 O13 Zn4), C7 H8'
_chemical_formula_sum            'C115 H92 O26 Zn8'
_chemical_formula_weight         2412.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   23.6140(10)
_cell_length_b                   16.3125(6)
_cell_length_c                   28.0058(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.1020(10)
_cell_angle_gamma                90
_cell_volume                     10760.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9039
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      25.082
_cell_measurement_theta_min      2.497
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.825
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1550 before and 0.0833 after correction.
The Ratio of minimum to maximum transmission is 0.6590.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4920
_exptl_crystal_size_max          0.1
_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  0.1204
_diffrn_reflns_av_unetI/netI     0.1140
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            74819
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.148
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10090
_reflns_number_total             18924
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1515
_refine_ls_number_reflns         18924
_refine_ls_number_restraints     610
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²+6.9071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1785
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C109-C3 = C3-C55
 1.4 with sigma of 0.02
 C23A-C2
 1.4 with sigma of 0.02
 C3-C109
 1.45 with sigma of 0.01
 C53A-C118 = C118-C43A
 1.4 with sigma of 0.02
 C118-C43A = C43A-C69
 1.4 with sigma of 0.02
 C23A-C53A = C53A-C118
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C111) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C92) \\sim Ueq,
Uanis(C93) \\sim Ueq, Uanis(C92A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C41A)
\\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C45A) \\sim Ueq,
Uanis(C93A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C97) \\sim Ueq,
Uanis(C101) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C49A) \\sim Ueq,
Uanis(C97A) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C95A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C13, C3, C7, C55, C109, C27, C111
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29, C37, C39, C41, C45, C62, C92, C93, C92A, C37A, C41A, C29A, C39A, C45A,
 C93A, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C107, C25A, C117, C85
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C49, C51, C60, C87, C95, C97, C101, C116, C49A, C95A, C97A, C51A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C23, C43, C53, C57, C69, C103, C113, C23A, C53A, C118, C1A, C57A, C43A, C78
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C92A)=Sof(H92A)=Sof(C37A)=Sof(H37A)=Sof(C41A)=Sof(H41A)=Sof(C29A)=
 Sof(H29A)=Sof(C39A)=Sof(C45A)=Sof(H45A)=Sof(C93A)=Sof(H93C)=Sof(H93D)=1-FVAR(1)
 Sof(C29)=Sof(H29)=Sof(C37)=Sof(H37)=Sof(C39)=Sof(C41)=Sof(H41)=Sof(C45)=
 Sof(H45)=Sof(C92)=Sof(H92)=Sof(C93)=Sof(H93A)=Sof(H93B)=FVAR(1)
 Sof(H87A)=Sof(C116)=Sof(H116)=Sof(C49A)=Sof(H49A)=Sof(C95A)=Sof(H95A)=
 Sof(C97A)=Sof(H97A)=Sof(C51A)=Sof(H51C)=Sof(H51D)=1-FVAR(2)
 Sof(C49)=Sof(H49)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H87)=Sof(C95)=Sof(H95)=
 Sof(C97)=Sof(H97)=Sof(C101)=Sof(H101)=FVAR(2)
 Sof(C25A)=Sof(H25A)=Sof(C117)=Sof(H11A)=Sof(H11B)=1-FVAR(3)
 Sof(C25)=Sof(H25)=Sof(C107)=Sof(H10A)=Sof(H10B)=FVAR(3)
 Sof(H69A)=Sof(C23A)=Sof(H23A)=Sof(C53A)=Sof(H53A)=Sof(C118)=Sof(C1A)=Sof(H1A)=
 Sof(C57A)=Sof(H57C)=Sof(H57D)=Sof(C43A)=Sof(H43A)=1-FVAR(4)
 Sof(C23)=Sof(H23)=Sof(C43)=Sof(H43)=Sof(C53)=Sof(H53)=Sof(C57)=Sof(H57A)=
 Sof(H57B)=Sof(H69)=Sof(C103)=Sof(C113)=Sof(H113)=FVAR(4)
6.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C18(H18), C19(H19), C26(H26), C33(H33), C35(H35), C38(H38),
 C44(H44), C47(H47), C50(H50), C58(H58), C61(H61), C63(H63), C64(H64), C66(H66),
  C67(H67), C72(H72), C74(H74), C79(H79), C84(H84), C88(H88), C91(H91),
 C98(H98), C99(H99), C102(H102), C106(H106), C112(H112), C114(H114), C115(H115),
  C8(H8), C23(H23), C25(H25), C29(H29), C36(H36), C37(H37), C41(H41), C42(H42),
 C43(H43), C45(H45), C49(H49), C53(H53), C54(H54), C56(H56), C65(H65), C69(H69),
  C69(H69A), C71(H71), C77(H77), C81(H81), C82(H82), C87(H87), C87(H87A),
 C90(H90), C92(H92), C94(H94), C95(H95), C97(H97), C101(H101), C104(H104),
 C110(H110), C113(H113), C55(H55), C27(H27), C13(H13), C111(H111), C109(H109),
 C92A(H92A), C37A(H37A), C41A(H41A), C29A(H29A), C45A(H45A), C116(H116),
 C49A(H49A), C95A(H95A), C97A(H97A), C25A(H25A), C23A(H23A), C53A(H53A),
 C1A(H1A), C43A(H43A)
6.b Fitted hexagon refined as free rotating group:
 C55(C27,C13,C111,C109,C3)
6.c X=CH2 refined with riding coordinates:
 C15(H15A,H15B), C21(H21A,H21B), C73(H73A,H73B), C83(H83A,H83B), C89(H89A,
 H89B), C105(H10C,H10D), C9(H9A,H9B), C51(H51A,H51B), C57(H57A,H57B), C76(H76A,
 H76B), C93(H93A,H93B), C107(H10A,H10B), C93A(H93C,H93D), C51A(H51C,H51D),
 C117(H11A,H11B), C57A(H57C,H57D)
6.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_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 0.24726(3) 0.52964(4) 0.91322(3) 0.0328(2) Uani 1 1 d . . . . .
Zn3 Zn 0.35176(3) 0.44278(4) 0.86921(3) 0.0338(2) Uani 1 1 d . . . . .
Zn4 Zn 0.22952(3) 0.36546(4) 0.85303(3) 0.0345(2) Uani 1 1 d . . . . .
Zn6 Zn 0.29203(3) 0.35912(4) 0.95573(3) 0.0332(2) Uani 1 1 d . . . . .
O1 O 0.28059(17) 0.4252(2) 0.89796(14) 0.0313(10) Uani 1 1 d . . . . .
O5 O 0.1985(2) 0.2688(3) 0.88062(17) 0.0488(13) Uani 1 1 d . . . . .
O6 O 0.23197(17) 0.5365(2) 0.98028(15) 0.0352(11) Uani 1 1 d . . . . .
O7 O 0.34491(19) 0.4177(3) 0.80103(15) 0.0416(12) Uani 1 1 d . . . . .
O8 O 0.23695(19) 0.2708(3) 0.95652(16) 0.0414(12) Uani 1 1 d . . . . .
O13 O 0.18126(18) 0.5527(3) 0.87051(17) 0.0436(12) Uani 1 1 d . . . . .
O14 O 0.2799(2) 0.4279(3) 1.01021(16) 0.0432(12) Uani 1 1 d . . . . .
O17 O 0.37912(19) 0.5546(3) 0.87872(17) 0.0458(12) Uani 1 1 d . . . . .
O20 O 0.36704(19) 0.3093(3) 0.95710(16) 0.0437(12) Uani 1 1 d . . . . .
O21 O 0.2713(2) 0.3303(3) 0.79980(16) 0.0487(13) Uani 1 1 d . . . . .
O22 O 0.30235(19) 0.6173(2) 0.90318(17) 0.0428(12) Uani 1 1 d . . . . .
O23 O 0.1690(2) 0.4360(3) 0.82837(18) 0.0544(14) Uani 1 1 d . . . . .
O24 O 0.40925(18) 0.3678(3) 0.89679(18) 0.0445(12) Uani 1 1 d . . . . .
C1 C 0.1686(3) 0.1688(4) 0.9347(2) 0.0362(16) Uani 1 1 d . . . . .
C4 C 0.2524(3) 0.4935(4) 1.0147(2) 0.0367(16) Uani 1 1 d . . . . .
C5 C 0.4658(3) 0.7773(4) 0.8793(3) 0.064(2) Uani 1 1 d . . . . .
H5 H 0.504007 0.779329 0.870831 0.077 Uiso 1 1 calc R U . . .
C6 C 0.3121(3) 0.3645(4) 0.7805(2) 0.0399(17) Uani 1 1 d . . . . .
C11 C 0.4604(3) 0.2082(5) 0.9773(3) 0.066(2) Uani 1 1 d . . . . .
H11 H 0.433390 0.212827 1.000738 0.079 Uiso 1 1 calc R U . . .
C14 C 0.0989(3) 0.0371(4) 0.9550(3) 0.0414(18) Uani 1 1 d . . . . .
C15 C 0.3103(4) 0.2301(4) 0.5571(3) 0.058(2) Uani 1 1 d . . . . .
H15A H 0.279007 0.202602 0.569411 0.070 Uiso 1 1 calc R U . . .
H15B H 0.318855 0.221781 0.524867 0.070 Uiso 1 1 calc R U . . .
C16 C 0.3347(3) 0.2994(4) 0.6351(2) 0.0408(17) Uani 1 1 d . . . . .
C17 C 0.4387(3) 0.8500(5) 0.8912(3) 0.060(2) Uani 1 1 d . . . . .
C18 C 0.2109(3) 0.6163(4) 1.1202(3) 0.0433(18) Uani 1 1 d . . . . .
H18 H 0.190386 0.664988 1.126135 0.052 Uiso 1 1 calc R U . . .
C19 C 0.4680(4) 0.9279(5) 0.8889(3) 0.074(3) Uani 1 1 d . . . . .
H19 H 0.508213 0.925912 0.888776 0.088 Uiso 1 1 calc R U . . .
C20 C 0.3208(3) 0.3413(4) 0.7305(2) 0.0388(17) Uani 1 1 d . . . . .
C21 C 0.2651(5) 0.5822(5) 1.2453(3) 0.102(4) Uani 1 1 d . . . . .
H21A H 0.291884 0.539172 1.243065 0.123 Uiso 1 1 calc R U . . .
H21B H 0.260481 0.607570 1.275337 0.123 Uiso 1 1 calc R U . . .
C24 C 0.2444(3) 0.5208(4) 1.0645(2) 0.0351(16) Uani 1 1 d . . . . .
C26 C 0.1632(3) 0.1458(4) 0.9809(3) 0.052(2) Uani 1 1 d . . . . .
H26 H 0.183237 0.174748 1.006276 0.063 Uiso 1 1 calc R U . . .
C28 C 0.2043(3) 0.2415(4) 0.9229(3) 0.0404(17) Uani 1 1 d . . . . .
C33 C 0.0921(3) 0.6261(4) 0.8146(3) 0.052(2) Uani 1 1 d . . . . .
H33 H 0.111412 0.657872 0.839096 0.063 Uiso 1 1 calc R U . . .
C34 C 0.1568(3) 0.5083(5) 0.8378(3) 0.0423(18) Uani 1 1 d . . . . .
C35 C 0.2348(4) 0.6064(5) 1.2074(3) 0.071(3) Uani 1 1 d . . . . .
H35 H 0.208762 0.649605 1.211862 0.086 Uiso 1 1 calc R U . . .
C38 C 0.2137(3) 0.5911(4) 1.0736(3) 0.0393(17) Uani 1 1 d . . . . .
H38 H 0.194956 0.621181 1.048076 0.047 Uiso 1 1 calc R U . . .
C44 C 0.2902(3) 0.2676(4) 0.6588(2) 0.0434(18) Uani 1 1 d . . . . .
H44 H 0.264302 0.230780 0.642572 0.052 Uiso 1 1 calc R U . . .
C46 C 0.4077(3) 0.3159(4) 0.9298(3) 0.0430(18) Uani 1 1 d . . . . .
C47 C 0.0814(4) 0.5033(6) 0.7709(4) 0.100(4) Uani 1 1 d . . . . .
H47 H 0.093352 0.449052 0.764405 0.119 Uiso 1 1 calc R U . . .
C50 C 0.1287(3) 0.0805(4) 0.9912(3) 0.054(2) Uani 1 1 d . . . . .
H50 H 0.125305 0.065105 1.023600 0.064 Uiso 1 1 calc R U . . .
C58 C 0.3662(3) 0.3717(4) 0.7077(2) 0.0403(17) Uani 1 1 d . . . . .
H58 H 0.393234 0.406353 0.724356 0.048 Uiso 1 1 calc R U . . .
C59 C 0.5431(3) 0.1438(5) 0.9491(3) 0.059(2) Uani 1 1 d . . . . .
C61 C 0.2654(3) 0.5018(4) 1.1490(3) 0.056(2) Uani 1 1 d . . . . .
H61 H 0.282512 0.470384 1.174688 0.067 Uiso 1 1 calc R U . . .
C63 C 0.5870(3) 0.0787(5) 0.9520(4) 0.072(3) Uani 1 1 d . . . . .
H63 H 0.616904 0.083228 0.931180 0.086 Uiso 1 1 calc R U . . .
C64 C 0.2829(3) 0.2887(4) 0.7059(2) 0.0405(17) Uani 1 1 d . . . . .
H64 H 0.251752 0.266947 0.721489 0.049 Uiso 1 1 calc R U . . .
C66 C 0.4957(3) 0.2516(4) 0.9041(3) 0.050(2) Uani 1 1 d . . . . .
H66 H 0.494028 0.286806 0.877029 0.060 Uiso 1 1 calc R U . . .
C67 C 0.4383(3) 0.7026(4) 0.8796(3) 0.056(2) Uani 1 1 d . . . . .
H67 H 0.457746 0.654498 0.870888 0.067 Uiso 1 1 calc R U . . .
C70 C 0.2361(3) 0.5748(4) 1.1586(3) 0.050(2) Uani 1 1 d . . . . .
C72 C 0.3421(3) 0.2801(4) 0.5851(3) 0.052(2) Uani 1 1 d . . . . .
H72 H 0.372878 0.306086 0.571066 0.063 Uiso 1 1 calc R U . . .
C73 C 0.0237(3) -0.0672(5) 0.9397(3) 0.073(3) Uani 1 1 d . . . . .
H73A H 0.018284 -0.051554 0.906980 0.088 Uiso 1 1 calc R U . . .
H73B H 0.001461 -0.110127 0.951658 0.088 Uiso 1 1 calc R U . . .
C74 C 0.3563(3) 0.7689(4) 0.9061(3) 0.051(2) Uani 1 1 d . . . . .
H74 H 0.318623 0.766582 0.915955 0.061 Uiso 1 1 calc R U . . .
C75 C 0.0187(4) 0.6164(5) 0.7520(3) 0.073(3) Uani 1 1 d . . . . .
C79 C 0.5041(4) 0.1521(5) 0.9833(3) 0.069(3) Uani 1 1 d . . . . .
H79 H 0.507336 0.118865 1.011249 0.083 Uiso 1 1 calc R U . . .
C80 C 0.3833(3) 0.6967(4) 0.8922(3) 0.0413(17) Uani 1 1 d . . . . .
C83 C 0.5880(4) 0.0160(6) 0.9806(4) 0.087(3) Uani 1 1 d . . . . .
H83A H 0.558859 0.009199 1.002017 0.104 Uiso 1 1 calc R U . . .
H83B H 0.617777 -0.023029 0.980189 0.104 Uiso 1 1 calc R U . . .
C84 C 0.1400(3) 0.1257(4) 0.8973(3) 0.0438(18) Uani 1 1 d . . . . .
H84 H 0.143835 0.141361 0.864983 0.053 Uiso 1 1 calc R U . . .
C86 C 0.4559(3) 0.2577(4) 0.9371(3) 0.0436(18) Uani 1 1 d . . . . .
C88 C 0.1061(3) 0.0601(4) 0.9077(3) 0.0437(18) Uani 1 1 d . . . . .
H88 H 0.087355 0.029917 0.882202 0.052 Uiso 1 1 calc R U . . .
C89 C 0.4449(4) 0.9998(5) 0.8870(4) 0.092(3) Uani 1 1 d . . . . .
H89A H 0.404799 1.005131 0.886982 0.110 Uiso 1 1 calc R U . . .
H89B H 0.467926 1.047375 0.885511 0.110 Uiso 1 1 calc R U . . .
C91 C -0.0314(4) 0.6489(6) 0.7240(4) 0.101(4) Uani 1 1 d . . . . .
H91 H -0.043598 0.618841 0.696130 0.121 Uiso 1 1 calc R U . . .
C96 C 0.3528(3) 0.6172(4) 0.8912(3) 0.0445(18) Uani 1 1 d . . . . .
C98 C 0.3722(3) 0.3513(4) 0.6603(2) 0.0465(19) Uani 1 1 d . . . . .
H98 H 0.403064 0.373671 0.644632 0.056 Uiso 1 1 calc R U . . .
C99 C 0.0366(5) 0.5378(6) 0.7436(4) 0.118(5) Uani 1 1 d . . . . .
H99 H 0.017749 0.506700 0.718595 0.142 Uiso 1 1 calc R U . . .
C100 C 0.1088(3) 0.5477(4) 0.8075(3) 0.0452(19) Uani 1 1 d . . . . .
C102 C 0.3841(3) 0.8424(4) 0.9054(3) 0.057(2) Uani 1 1 d . . . . .
H102 H 0.365068 0.890267 0.915142 0.069 Uiso 1 1 calc R U . . .
C105 C -0.0605(4) 0.7119(7) 0.7324(4) 0.116(4) Uani 1 1 d . . . . .
H10C H -0.050509 0.744709 0.759742 0.139 Uiso 1 1 calc R U . . .
H10D H -0.092181 0.726374 0.711298 0.139 Uiso 1 1 calc R U . . .
C106 C 0.5384(3) 0.1939(4) 0.9104(3) 0.056(2) Uani 1 1 d . . . . .
H106 H 0.565380 0.189291 0.886980 0.067 Uiso 1 1 calc R U . . .
C112 C 0.2693(3) 0.4763(4) 1.1028(2) 0.0465(19) Uani 1 1 d . . . . .
H112 H 0.289367 0.427297 1.096754 0.056 Uiso 1 1 calc R U . . .
C114 C 0.0611(3) -0.0303(4) 0.9677(3) 0.053(2) Uani 1 1 d . . . . .
H114 H 0.064682 -0.048423 1.000024 0.064 Uiso 1 1 calc R U . . .
C115 C 0.0482(3) 0.6604(5) 0.7871(3) 0.059(2) Uani 1 1 d . . . . .
H115 H 0.037896 0.715730 0.792548 0.071 Uiso 1 1 calc R U . . .
Zn2 Zn 0.23606(3) 0.53031(4) 0.40999(3) 0.0336(2) Uani 1 1 d . . . . .
Zn5 Zn 0.22548(3) 0.36678(4) 0.34787(3) 0.0355(2) Uani 1 1 d . . . . .
Zn7 Zn 0.27602(3) 0.35843(4) 0.45362(3) 0.0380(2) Uani 1 1 d . . . . .
Zn8 Zn 0.34544(3) 0.44561(4) 0.37276(3) 0.0337(2) Uani 1 1 d . . . . .
O2 O 0.2604(2) 0.4248(3) 0.50760(16) 0.0477(13) Uani 1 1 d . . . . .
O3 O 0.1727(2) 0.4416(3) 0.31574(19) 0.0578(15) Uani 1 1 d . . . . .
O4 O 0.27109(17) 0.4261(2) 0.39696(15) 0.0344(11) Uani 1 1 d . . . . .
O9 O 0.2200(2) 0.2715(3) 0.44995(17) 0.0476(13) Uani 1 1 d . . . . .
O10 O 0.28728(19) 0.6208(2) 0.39717(16) 0.0387(11) Uani 1 1 d . . . . .
O11 O 0.40150(19) 0.3818(3) 0.41127(18) 0.0491(13) Uani 1 1 d . . . . .
O12 O 0.22105(17) 0.5407(2) 0.47686(16) 0.0368(11) Uani 1 1 d . . . . .
O15 O 0.18546(19) 0.2754(3) 0.37330(18) 0.0454(12) Uani 1 1 d . . . . .
O16 O 0.36713(17) 0.5603(2) 0.37730(16) 0.0384(11) Uani 1 1 d . . . . .
O18 O 0.34859(19) 0.4135(3) 0.30635(16) 0.0433(12) Uani 1 1 d . . . . .
O19 O 0.2753(2) 0.3255(3) 0.30107(16) 0.0468(12) Uani 1 1 d . . . . .
O25 O 0.3491(2) 0.3056(3) 0.45748(18) 0.0575(14) Uani 1 1 d . . . . .
O26 O 0.16936(19) 0.5474(3) 0.36653(16) 0.0436(12) Uani 1 1 d . . . . .
C2 C 0.1159(3) 0.5549(4) 0.2926(3) 0.052(2) Uani 1 1 d D . . . .
C8 C 0.3061(3) 0.2636(4) 0.1623(2) 0.0375(17) Uani 1 1 d . . . . .
H8 H 0.281520 0.226540 0.144878 0.045 Uiso 1 1 calc R U . . .
C9 C 0.2346(4) 0.5764(5) 0.7432(3) 0.077(3) Uani 1 1 d . . . . .
H9A H 0.257730 0.528901 0.742158 0.092 Uiso 1 1 calc R U . . .
H9B H 0.228892 0.601832 0.772964 0.092 Uiso 1 1 calc R U . . .
C10 C 0.3310(3) 0.3373(4) 0.2353(2) 0.0364(16) Uani 1 1 d . . . . .
C12 C 0.3180(3) 0.3606(4) 0.2839(2) 0.0380(17) Uani 1 1 d . . . . .
C22 C 0.3386(3) 0.6230(4) 0.3873(2) 0.0345(16) Uani 1 1 d . . . . .
C23 C 0.1044(9) 0.5244(13) 0.2468(5) 0.102(9) Uani 0.795(14) 1 d . . P A 1
H23 H 0.121369 0.474384 0.237863 0.123 Uiso 0.795(14) 1 calc R U P A 1
C25 C 0.4641(8) 0.9292(13) 0.3975(11) 0.085(8) Uani 0.622(19) 1 d . . P B 1
H25 H 0.503508 0.922291 0.393783 0.103 Uiso 0.622(19) 1 calc R U P B 1
C29 C 0.1187(7) 0.1371(12) 0.3801(6) 0.040(3) Uani 0.64(3) 1 d . U P C 1
H29 H 0.123283 0.158791 0.349102 0.048 Uiso 0.64(3) 1 calc R U P C 1
C30 C 0.2371(3) 0.4937(4) 0.5117(2) 0.0384(17) Uani 1 1 d . . . . .
C31 C 0.5364(3) 0.1617(5) 0.4674(3) 0.0569(19) Uani 1 1 d . U . . .
C32 C 0.1889(3) 0.2451(4) 0.4152(3) 0.0422(17) Uani 1 1 d . . . . .
C36 C 0.1989(3) 0.5948(4) 0.5695(3) 0.0429(18) Uani 1 1 d . . . . .
H36 H 0.183931 0.627198 0.543399 0.051 Uiso 1 1 calc R U . . .
C37 C 0.1033(6) 0.0784(9) 0.4706(6) 0.040(3) Uani 0.64(3) 1 d . U P C 1
H37 H 0.097086 0.058507 0.501652 0.048 Uiso 0.64(3) 1 calc R U P C 1
C39 C 0.0750(6) 0.0420(7) 0.4299(6) 0.036(3) Uani 0.64(3) 1 d . U P C 1
C40 C 0.2264(3) 0.5214(4) 0.5611(2) 0.0369(16) Uani 1 1 d . . . . .
C41 C 0.0830(6) 0.0731(8) 0.3854(6) 0.043(3) Uani 0.64(3) 1 d . U P C 1
H41 H 0.063209 0.049581 0.357952 0.051 Uiso 0.64(3) 1 calc R U P C 1
C42 C 0.2957(3) 0.2839(4) 0.2088(2) 0.0381(17) Uani 1 1 d . . . . .
H42 H 0.263808 0.260892 0.222723 0.046 Uiso 1 1 calc R U . . .
C43 C 0.048(2) 0.663(2) 0.2736(7) 0.077(11) Uani 0.795(14) 1 d . . P A 1
H43 H 0.028736 0.710796 0.283309 0.093 Uiso 0.795(14) 1 calc R U P A 1
C45 C 0.0344(7) -0.0259(9) 0.4345(6) 0.050(4) Uani 0.64(3) 1 d . U P C 1
H45 H 0.006791 -0.035257 0.408712 0.061 Uiso 0.64(3) 1 calc R U P C 1
C48 C 0.3945(3) 0.3226(4) 0.4392(3) 0.0424(18) Uani 1 1 d . . . . .
C49 C 0.4466(7) 0.2155(10) 0.4857(6) 0.052(4) Uani 0.547(15) 1 d . U P D 1
H49 H 0.415765 0.213571 0.505667 0.063 Uiso 0.547(15) 1 calc R U P D 1
C51 C 0.6116(7) 0.0755(11) 0.4480(7) 0.074(6) Uani 0.547(15) 1 d . U P D 1
H51A H 0.607372 0.090963 0.415264 0.089 Uiso 0.547(15) 1 calc R U P D 1
H51B H 0.640173 0.037283 0.458636 0.089 Uiso 0.547(15) 1 calc R U P D 1
C52 C 0.3518(3) 0.2966(4) 0.1410(2) 0.0394(17) Uani 1 1 d . . . . .
C53 C 0.0683(9) 0.5660(14) 0.2139(8) 0.154(13) Uani 0.795(14) 1 d . . P A 1
H53 H 0.064381 0.548559 0.181462 0.185 Uiso 0.795(14) 1 calc R U P A 1
C54 C 0.3777(3) 0.3689(4) 0.2144(3) 0.0406(17) Uani 1 1 d . . . . .
H54 H 0.403064 0.404177 0.232443 0.049 Uiso 1 1 calc R U . . .
C56 C 0.3633(3) 0.2787(4) 0.0911(3) 0.0444(18) Uani 1 1 d . . . . .
H56 H 0.396084 0.302871 0.079262 0.053 Uiso 1 1 calc R U . . .
C57 C -0.0517(8) 0.7099(10) 0.2011(8) 0.191(11) Uani 0.795(14) 1 d . . P A 1
H57A H -0.061682 0.719222 0.232948 0.230 Uiso 0.795(14) 1 calc R U P A 1
H57B H -0.075449 0.729577 0.174833 0.230 Uiso 0.795(14) 1 calc R U P A 1
C60 C 0.4442(3) 0.2688(4) 0.4503(3) 0.0449(17) Uani 1 1 d . U . . .
C62 C 0.1510(3) 0.1734(4) 0.4228(3) 0.0449(17) Uani 1 1 d . U . . .
C65 C 0.3389(3) 0.7741(4) 0.4002(3) 0.055(2) Uani 1 1 d . . . . .
H65 H 0.300092 0.770915 0.406938 0.066 Uiso 1 1 calc R U . . .
C68 C 0.3675(3) 0.7038(4) 0.3885(2) 0.0385(17) Uani 1 1 d . . . . .
C69 C 0.0873(3) 0.6243(4) 0.3057(3) 0.055(2) Uani 1 1 d D . . . .
H69 H 0.094460 0.645954 0.337060 0.065 Uiso 0.795(14) 1 calc R U P A 1
H69A H 0.085591 0.640675 0.338126 0.065 Uiso 0.205(14) 1 calc R U P A 2
C71 C 0.4246(3) 0.7089(4) 0.3798(3) 0.059(2) Uani 1 1 d . . . . .
H71 H 0.444883 0.660725 0.372652 0.071 Uiso 1 1 calc R U . . .
C76 C 0.3314(3) 0.2315(4) 0.0611(3) 0.051(2) Uani 1 1 d . . . . .
H76A H 0.298201 0.206128 0.071436 0.062 Uiso 1 1 calc R U . . .
H76B H 0.341895 0.223136 0.029311 0.062 Uiso 1 1 calc R U . . .
C77 C 0.4518(4) 0.7839(5) 0.3816(3) 0.075(3) Uani 1 1 d . . . . .
H77 H 0.490514 0.786883 0.374490 0.090 Uiso 1 1 calc R U . . .
C78 C 0.1551(3) 0.5116(4) 0.3279(3) 0.0468(18) Uani 1 1 d . . . . .
C81 C 0.3664(4) 0.8493(4) 0.4023(3) 0.065(2) Uani 1 1 d . . . . .
H81 H 0.346086 0.897456 0.409633 0.078 Uiso 1 1 calc R U . . .
C82 C 0.1935(3) 0.6204(4) 0.6156(3) 0.0478(19) Uani 1 1 d . . . . .
H82 H 0.174470 0.670647 0.620673 0.057 Uiso 1 1 calc R U . . .
C85 C 0.4238(4) 0.8546(5) 0.3935(3) 0.067(3) Uani 1 1 d . . . . .
C87 C 0.5835(4) 0.1020(6) 0.4737(4) 0.077(3) Uani 1 1 d . U . . .
H87 H 0.590815 0.083078 0.505675 0.093 Uiso 0.547(15) 1 calc R U P D 1
H87A H 0.619416 0.128446 0.474964 0.093 Uiso 0.453(15) 1 calc R U P D 2
C90 C 0.2474(3) 0.4751(4) 0.5999(2) 0.0476(19) Uani 1 1 d . . . . .
H90 H 0.266007 0.424573 0.594641 0.057 Uiso 1 1 calc R U . . .
C92 C 0.1402(8) 0.1434(12) 0.4650(7) 0.040(4) Uani 0.64(3) 1 d . U P C 1
H92 H 0.158610 0.167441 0.492891 0.047 Uiso 0.64(3) 1 calc R U P C 1
C93 C 0.0342(6) -0.0761(8) 0.4736(6) 0.054(4) Uani 0.64(3) 1 d . U P C 1
H93A H 0.061244 -0.068250 0.499923 0.064 Uiso 0.64(3) 1 calc R U P C 1
H93B H 0.006883 -0.118781 0.474384 0.064 Uiso 0.64(3) 1 calc R U P C 1
C94 C 0.2417(3) 0.5012(4) 0.6458(3) 0.053(2) Uani 1 1 d . . . . .
H94 H 0.256364 0.468355 0.671863 0.063 Uiso 1 1 calc R U . . .
C95 C 0.4940(8) 0.2721(11) 0.4217(7) 0.052(4) Uani 0.547(15) 1 d . U P D 1
H95 H 0.495780 0.312506 0.397426 0.063 Uiso 0.547(15) 1 calc R U P D 1
C97 C 0.5390(7) 0.2163(10) 0.4297(7) 0.054(4) Uani 0.547(15) 1 d . U P D 1
H97 H 0.570139 0.216059 0.409989 0.065 Uiso 0.547(15) 1 calc R U P D 1
C101 C 0.4917(8) 0.1620(12) 0.4956(7) 0.071(5) Uani 0.547(15) 1 d . U P D 1
H101 H 0.491460 0.125717 0.522131 0.085 Uiso 0.547(15) 1 calc R U P D 1
C103 C 0.0377(8) 0.6340(11) 0.2288(7) 0.102(7) Uani 0.795(14) 1 d . . P A 1
C104 C 0.3879(3) 0.3500(4) 0.1676(3) 0.0442(18) Uani 1 1 d . . . . .
H104 H 0.419589 0.373402 0.153579 0.053 Uiso 1 1 calc R U . . .
C107 C 0.4441(7) 1.0004(9) 0.4058(6) 0.075(6) Uani 0.622(19) 1 d . . P B 1
H10A H 0.404736 1.007107 0.409483 0.090 Uiso 0.622(19) 1 calc R U P B 1
H10B H 0.468757 1.046524 0.408268 0.090 Uiso 0.622(19) 1 calc R U P B 1
C108 C 0.2146(3) 0.5758(4) 0.6553(3) 0.0472(19) Uani 1 1 d . . . . .
C110 C 0.2106(3) 0.6066(4) 0.7038(3) 0.055(2) Uani 1 1 d . . . . .
H110 H 0.187897 0.654066 0.706944 0.066 Uiso 1 1 calc R U . . .
C113 C -0.0071(11) 0.6715(13) 0.1939(7) 0.177(11) Uani 0.795(14) 1 d . . P A 1
H113 H -0.000288 0.664830 0.161124 0.212 Uiso 0.795(14) 1 calc R U P A 1
C7 C 0.4081(5) 0.6154(9) 0.7564(5) 0.176(6) Uani 1 1 d . U . . .
H7A H 0.381570 0.593432 0.778532 0.263 Uiso 1 1 calc R U . . .
H7B H 0.387915 0.624794 0.725034 0.263 Uiso 1 1 calc R U . . .
H7C H 0.423833 0.667345 0.768896 0.263 Uiso 1 1 calc R U . . .
C55 C 0.4768(4) 0.4914(6) 0.7832(2) 0.146(5) Uani 1 1 d DG U . . .
H55 H 0.461197 0.487407 0.813446 0.176 Uiso 1 1 calc R U . . .
C27 C 0.5186(4) 0.4367(5) 0.7711(3) 0.165(5) Uani 1 1 d G U . . .
H27 H 0.531555 0.395332 0.793121 0.197 Uiso 1 1 calc R U . . .
C13 C 0.5414(3) 0.4426(5) 0.7269(4) 0.137(4) Uani 1 1 d G U . . .
H13 H 0.569987 0.405241 0.718607 0.165 Uiso 1 1 calc R U . . .
C111 C 0.5225(4) 0.5032(6) 0.6947(3) 0.148(5) Uani 1 1 d G U . . .
H111 H 0.538063 0.507227 0.664417 0.178 Uiso 1 1 calc R U . . .
C109 C 0.4807(4) 0.5579(4) 0.7067(3) 0.143(4) Uani 1 1 d DG U . . .
H109 H 0.467705 0.599303 0.684740 0.171 Uiso 1 1 calc R U . . .
C3 C 0.4578(3) 0.5520(5) 0.7510(4) 0.110(3) Uani 1 1 d DG U . . .
C92A C 0.1310(14) 0.131(2) 0.3931(12) 0.041(6) Uani 0.36(3) 1 d . U P C 2
H92A H 0.137343 0.142553 0.360695 0.050 Uiso 0.36(3) 1 calc R U P C 2
C37A C 0.0975(12) 0.0619(15) 0.4030(10) 0.035(5) Uani 0.36(3) 1 d . U P C 2
H37A H 0.078497 0.032608 0.377289 0.042 Uiso 0.36(3) 1 calc R U P C 2
C41A C 0.1213(12) 0.0783(16) 0.4871(10) 0.043(6) Uani 0.36(3) 1 d . U P C 2
H41A H 0.119766 0.061132 0.519360 0.051 Uiso 0.36(3) 1 calc R U P C 2
C29A C 0.1534(16) 0.147(2) 0.4748(13) 0.045(6) Uani 0.36(3) 1 d . U P C 2
H29A H 0.175890 0.176611 0.498559 0.053 Uiso 0.36(3) 1 calc R U P C 2
C39A C 0.0919(12) 0.0363(16) 0.4493(10) 0.037(6) Uani 0.36(3) 1 d . U P C 2
C45A C 0.0520(11) -0.0344(17) 0.4597(11) 0.046(6) Uani 0.36(3) 1 d . U P C 2
H45A H 0.059426 -0.056746 0.490846 0.055 Uiso 0.36(3) 1 calc R U P C 2
C93A C 0.0157(11) -0.0661(18) 0.4385(11) 0.057(8) Uani 0.36(3) 1 d . U P C 2
H93C H 0.004643 -0.048775 0.406861 0.068 Uiso 0.36(3) 1 calc R U P C 2
H93D H -0.003694 -0.110123 0.452466 0.068 Uiso 0.36(3) 1 calc R U P C 2
C116 C 0.4820(9) 0.1339(13) 0.4778(8) 0.060(5) Uani 0.453(15) 1 d . U P D 2
H116 H 0.477597 0.081176 0.491419 0.072 Uiso 0.453(15) 1 calc R U P D 2
C49A C 0.4339(9) 0.1851(12) 0.4677(8) 0.055(5) Uani 0.453(15) 1 d . U P D 2
H49A H 0.396534 0.166189 0.471934 0.066 Uiso 0.453(15) 1 calc R U P D 2
C95A C 0.4937(9) 0.2918(14) 0.4418(8) 0.047(5) Uani 0.453(15) 1 d . U P D 2
H95A H 0.499466 0.345024 0.429253 0.056 Uiso 0.453(15) 1 calc R U P D 2
C97A C 0.5399(9) 0.2394(13) 0.4507(8) 0.056(5) Uani 0.453(15) 1 d . U P D 2
H97A H 0.576427 0.259593 0.444678 0.067 Uiso 0.453(15) 1 calc R U P D 2
C51A C 0.5887(9) 0.0257(12) 0.4779(8) 0.076(7) Uani 0.453(15) 1 d . U P D 2
H51C H 0.555861 -0.008113 0.477290 0.091 Uiso 0.453(15) 1 calc R U P D 2
H51D H 0.625387 0.001732 0.481730 0.091 Uiso 0.453(15) 1 calc R U P D 2
C25A C 0.4395(11) 0.9408(19) 0.3930(12) 0.044(7) Uani 0.378(19) 1 d . . P B 2
H25A H 0.411407 0.980979 0.397922 0.053 Uiso 0.378(19) 1 calc R U P B 2
C117 C 0.4920(10) 0.9651(14) 0.3857(8) 0.060(8) Uani 0.378(19) 1 d . . P B 2
H11A H 0.520558 0.925686 0.380676 0.071 Uiso 0.378(19) 1 calc R U P B 2
H11B H 0.500858 1.021903 0.385537 0.071 Uiso 0.378(19) 1 calc R U P B 2
C23A C 0.123(3) 0.538(5) 0.2444(10) 0.056(11) Uani 0.205(14) 1 d D . P A 2
H23A H 0.148834 0.495971 0.236517 0.067 Uiso 0.205(14) 1 calc R U P A 2
C53A C 0.094(2) 0.582(3) 0.208(3) 0.062(12) Uani 0.205(14) 1 d D . P A 2
H53A H 0.094989 0.564626 0.175606 0.075 Uiso 0.205(14) 1 calc R U P A 2
C118 C 0.063(2) 0.652(3) 0.218(2) 0.057(10) Uani 0.205(14) 1 d D . P A 2
C1A C 0.040(2) 0.702(3) 0.1780(19) 0.081(14) Uani 0.205(14) 1 d . . P A 2
H1A H 0.029784 0.676420 0.148115 0.097 Uiso 0.205(14) 1 calc R U P A 2
C57A C 0.034(2) 0.780(3) 0.1825(18) 0.10(2) Uani 0.205(14) 1 d . . P A 2
H57C H 0.044776 0.805301 0.212253 0.122 Uiso 0.205(14) 1 calc R U P A 2
H57D H 0.019685 0.811475 0.156025 0.122 Uiso 0.205(14) 1 calc R U P A 2
C43A C 0.061(8) 0.669(8) 0.2674(18) 0.06(2) Uani 0.205(14) 1 d D . P A 2
H43A H 0.039786 0.715579 0.275556 0.071 Uiso 0.205(14) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.937(4) . ?
Zn1 O6 1.941(4) . ?
Zn1 O13 1.932(4) . ?
Zn1 O22 1.967(4) . ?
Zn3 Zn4 3.1529(10) . ?
Zn3 O1 1.936(4) . ?
Zn3 O7 1.948(4) . ?
Zn3 O17 1.947(4) . ?
Zn3 O24 1.945(4) . ?
Zn4 Zn6 3.1393(11) . ?
Zn4 O1 1.942(4) . ?
Zn4 O5 1.924(4) . ?
Zn4 O21 1.932(5) . ?
Zn4 O23 1.925(5) . ?
Zn6 O1 1.947(4) . ?
Zn6 O8 1.942(4) . ?
Zn6 O14 1.931(4) . ?
Zn6 O20 1.947(4) . ?
O5 C28 1.264(8) . ?
O6 C4 1.261(7) . ?
O7 C6 1.273(7) . ?
O8 C28 1.267(8) . ?
O13 C34 1.272(8) . ?
O14 C4 1.264(7) . ?
O17 C96 1.257(7) . ?
O20 C46 1.275(8) . ?
O21 C6 1.268(8) . ?
O22 C96 1.262(8) . ?
O23 C34 1.247(8) . ?
O24 C46 1.256(8) . ?
C1 C26 1.363(9) . ?
C1 C28 1.505(9) . ?
C1 C84 1.396(9) . ?
C4 C24 1.489(9) . ?
C5 H5 0.9500 . ?
C5 C17 1.400(10) . ?
C5 C67 1.380(9) . ?
C6 C20 1.478(9) . ?
C11 H11 0.9500 . ?
C11 C79 1.381(10) . ?
C11 C86 1.383(10) . ?
C14 C50 1.386(9) . ?
C14 C88 1.400(9) . ?
C14 C114 1.476(9) . ?
C15 H15A 0.9500 . ?
C15 H15B 0.9500 . ?
C15 C72 1.325(9) . ?
C16 C44 1.382(9) . ?
C16 C72 1.458(9) . ?
C16 C98 1.383(9) . ?
C17 C19 1.451(10) . ?
C17 C102 1.382(10) . ?
C18 H18 0.9500 . ?
C18 C38 1.375(9) . ?
C18 C70 1.371(9) . ?
C19 H19 0.9500 . ?
C19 C89 1.294(11) . ?
C20 C58 1.379(9) . ?
C20 C64 1.386(8) . ?
C21 H21A 0.9500 . ?
C21 H21B 0.9500 . ?
C21 C35 1.299(11) . ?
C24 C38 1.390(8) . ?
C24 C112 1.390(9) . ?
C26 H26 0.9500 . ?
C26 C50 1.385(9) . ?
C33 H33 0.9500 . ?
C33 C100 1.358(9) . ?
C33 C115 1.366(9) . ?
C34 C100 1.510(9) . ?
C35 H35 0.9500 . ?
C35 C70 1.463(10) . ?
C38 H38 0.9500 . ?
C44 H44 0.9500 . ?
C44 C64 1.387(9) . ?
C46 C86 1.485(9) . ?
C47 H47 0.9500 . ?
C47 C99 1.380(11) . ?
C47 C100 1.378(10) . ?
C50 H50 0.9500 . ?
C58 H58 0.9500 . ?
C58 C98 1.385(9) . ?
C59 C63 1.483(10) . ?
C59 C79 1.382(11) . ?
C59 C106 1.356(10) . ?
C61 H61 0.9500 . ?
C61 C70 1.412(10) . ?
C61 C112 1.369(9) . ?
C63 H63 0.9500 . ?
C63 C83 1.299(11) . ?
C64 H64 0.9500 . ?
C66 H66 0.9500 . ?
C66 C86 1.369(9) . ?
C66 C106 1.381(9) . ?
C67 H67 0.9500 . ?
C67 C80 1.374(9) . ?
C72 H72 0.9500 . ?
C73 H73A 0.9500 . ?
C73 H73B 0.9500 . ?
C73 C114 1.289(10) . ?
C74 H74 0.9500 . ?
C74 C80 1.407(9) . ?
C74 C102 1.368(9) . ?
C75 C91 1.471(11) . ?
C75 C99 1.374(11) . ?
C75 C115 1.368(10) . ?
C79 H79 0.9500 . ?
C80 C96 1.482(9) . ?
C83 H83A 0.9500 . ?
C83 H83B 0.9500 . ?
C84 H84 0.9500 . ?
C84 C88 1.380(9) . ?
C88 H88 0.9500 . ?
C89 H89A 0.9500 . ?
C89 H89B 0.9500 . ?
C91 H91 0.9500 . ?
C91 C105 1.266(12) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C102 H102 0.9500 . ?
C105 H10C 0.9500 . ?
C105 H10D 0.9500 . ?
C106 H106 0.9500 . ?
C112 H112 0.9500 . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
Zn2 O4 1.937(4) . ?
Zn2 O10 1.958(4) . ?
Zn2 O12 1.938(4) . ?
Zn2 O26 1.940(4) . ?
Zn5 Zn7 3.1159(11) . ?
Zn5 Zn8 3.1434(10) . ?
Zn5 O3 1.922(5) . ?
Zn5 O4 1.943(4) . ?
Zn5 O15 1.929(5) . ?
Zn5 O19 1.943(4) . ?
Zn7 O2 1.917(5) . ?
Zn7 O4 1.929(4) . ?
Zn7 O9 1.937(5) . ?
Zn7 O25 1.926(5) . ?
Zn8 O4 1.953(4) . ?
Zn8 O11 1.948(4) . ?
Zn8 O16 1.941(4) . ?
Zn8 O18 1.939(5) . ?
O2 C30 1.259(7) . ?
O3 C78 1.270(8) . ?
O9 C32 1.253(8) . ?
O10 C22 1.263(7) . ?
O11 C48 1.261(8) . ?
O12 C30 1.278(7) . ?
O15 C32 1.270(8) . ?
O16 C22 1.266(7) . ?
O18 C12 1.264(7) . ?
O19 C12 1.283(7) . ?
O25 C48 1.250(8) . ?
O26 C78 1.254(8) . ?
C2 C23 1.385(16) . ?
C2 C69 1.381(10) . ?
C2 C78 1.484(10) . ?
C2 C23A 1.40(2) . ?
C8 H8 0.9500 . ?
C8 C42 1.381(9) . ?
C8 C52 1.379(9) . ?
C9 H9A 0.9500 . ?
C9 H9B 0.9500 . ?
C9 C110 1.300(10) . ?
C10 C12 1.466(9) . ?
C10 C42 1.384(8) . ?
C10 C54 1.384(9) . ?
C22 C68 1.484(8) . ?
C23 H23 0.9500 . ?
C23 C53 1.387(16) . ?
C25 H25 0.9500 . ?
C25 C85 1.54(2) . ?
C25 C107 1.28(3) . ?
C29 H29 0.9500 . ?
C29 C41 1.36(2) . ?
C29 C62 1.493(17) . ?
C30 C40 1.494(9) . ?
C31 C87 1.480(10) . ?
C31 C97 1.387(18) . ?
C31 C101 1.36(2) . ?
C31 C116 1.41(2) . ?
C31 C97A 1.36(2) . ?
C32 C62 1.496(9) . ?
C36 H36 0.9500 . ?
C36 C40 1.391(9) . ?
C36 C82 1.372(9) . ?
C37 H37 0.9500 . ?
C37 C39 1.409(17) . ?
C37 C92 1.39(2) . ?
C39 C41 1.372(19) . ?
C39 C45 1.48(2) . ?
C40 C90 1.385(9) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C69 1.40(2) . ?
C43 C103 1.35(2) . ?
C45 H45 0.9500 . ?
C45 C93 1.37(3) . ?
C48 C60 1.480(9) . ?
C49 H49 0.9500 . ?
C49 C60 1.317(16) . ?
C49 C101 1.39(2) . ?
C51 H51A 0.9500 . ?
C51 H51B 0.9500 . ?
C51 C87 1.102(17) . ?
C52 C56 1.472(9) . ?
C52 C104 1.397(9) . ?
C53 H53 0.9500 . ?
C53 C103 1.404(18) . ?
C54 H54 0.9500 . ?
C54 C104 1.384(9) . ?
C56 H56 0.9500 . ?
C56 C76 1.332(9) . ?
C57 H57A 0.9500 . ?
C57 H57B 0.9500 . ?
C57 C113 1.25(2) . ?
C60 C95 1.47(2) . ?
C60 C49A 1.475(19) . ?
C60 C95A 1.27(2) . ?
C62 C92 1.32(2) . ?
C62 C92A 1.16(3) . ?
C62 C29A 1.52(4) . ?
C65 H65 0.9500 . ?
C65 C68 1.383(9) . ?
C65 C81 1.387(9) . ?
C68 C71 1.388(9) . ?
C69 H69 0.9500 . ?
C69 H69A 0.9500 . ?
C69 C43A 1.40(2) . ?
C71 H71 0.9500 . ?
C71 C77 1.381(10) . ?
C76 H76A 0.9500 . ?
C76 H76B 0.9500 . ?
C77 H77 0.9500 . ?
C77 C85 1.384(11) . ?
C81 H81 0.9500 . ?
C81 C85 1.396(11) . ?
C82 H82 0.9500 . ?
C82 C108 1.391(9) . ?
C85 C25A 1.45(3) . ?
C87 H87 0.9500 . ?
C87 H87A 0.9500 . ?
C87 C51A 1.26(2) . ?
C90 H90 0.9500 . ?
C90 C94 1.371(9) . ?
C92 H92 0.9500 . ?
C93 H93A 0.9500 . ?
C93 H93B 0.9500 . ?
C94 H94 0.9500 . ?
C94 C108 1.408(9) . ?
C95 H95 0.9500 . ?
C95 C97 1.40(2) . ?
C97 H97 0.9500 . ?
C101 H101 0.9500 . ?
C103 C113 1.52(2) . ?
C104 H104 0.9500 . ?
C107 H10A 0.9500 . ?
C107 H10B 0.9500 . ?
C108 C110 1.456(9) . ?
C110 H110 0.9500 . ?
C113 H113 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C3 1.581(13) . ?
C55 H55 0.9500 . ?
C55 C27 1.3900 . ?
C55 C3 1.3900 . ?
C27 H27 0.9500 . ?
C27 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C111 1.3900 . ?
C111 H111 0.9500 . ?
C111 C109 1.3900 . ?
C109 H109 0.9500 . ?
C109 C3 1.3900 . ?
C92A H92A 0.9500 . ?
C92A C37A 1.41(4) . ?
C37A H37A 0.9500 . ?
C37A C39A 1.38(3) . ?
C41A H41A 0.9500 . ?
C41A C29A 1.41(4) . ?
C41A C39A 1.40(3) . ?
C29A H29A 0.9500 . ?
C39A C45A 1.53(4) . ?
C45A H45A 0.9500 . ?
C45A C93A 1.13(5) . ?
C93A H93C 0.9500 . ?
C93A H93D 0.9500 . ?
C116 H116 0.9500 . ?
C116 C49A 1.42(3) . ?
C49A H49A 0.9500 . ?
C95A H95A 0.9500 . ?
C95A C97A 1.39(3) . ?
C97A H97A 0.9500 . ?
C51A H51C 0.9500 . ?
C51A H51D 0.9500 . ?
C25A H25A 0.9500 . ?
C25A C117 1.33(4) . ?
C117 H11A 0.9500 . ?
C117 H11B 0.9500 . ?
C23A H23A 0.9500 . ?
C23A C53A 1.40(2) . ?
C53A H53A 0.9500 . ?
C53A C118 1.402(15) . ?
C118 C1A 1.46(7) . ?
C118 C43A 1.403(15) . ?
C1A H1A 0.9500 . ?
C1A C57A 1.28(6) . ?
C57A H57C 0.9500 . ?
C57A H57D 0.9500 . ?
C43A H43A 0.9500 . ?

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 O6 111.79(17) . . ?
O1 Zn1 O22 108.94(18) . . ?
O6 Zn1 O22 105.47(19) . . ?
O13 Zn1 O1 110.90(18) . . ?
O13 Zn1 O6 112.96(19) . . ?
O13 Zn1 O22 106.41(19) . . ?
O1 Zn3 Zn4 35.67(11) . . ?
O1 Zn3 O7 111.28(18) . . ?
O1 Zn3 O17 111.79(18) . . ?
O1 Zn3 O24 110.10(18) . . ?
O7 Zn3 Zn4 76.36(13) . . ?
O17 Zn3 Zn4 133.31(14) . . ?
O17 Zn3 O7 109.53(19) . . ?
O24 Zn3 Zn4 114.30(13) . . ?
O24 Zn3 O7 105.3(2) . . ?
O24 Zn3 O17 108.60(19) . . ?
Zn6 Zn4 Zn3 61.04(2) . . ?
O1 Zn4 Zn3 35.54(12) . . ?
O1 Zn4 Zn6 36.22(12) . . ?
O5 Zn4 Zn3 129.90(15) . . ?
O5 Zn4 Zn6 76.87(14) . . ?
O5 Zn4 O1 112.82(18) . . ?
O5 Zn4 O21 107.3(2) . . ?
O5 Zn4 O23 109.8(2) . . ?
O21 Zn4 Zn3 73.55(14) . . ?
O21 Zn4 Zn6 117.67(15) . . ?
O21 Zn4 O1 108.72(19) . . ?
O23 Zn4 Zn3 117.47(15) . . ?
O23 Zn4 Zn6 129.56(15) . . ?
O23 Zn4 O1 110.08(18) . . ?
O23 Zn4 O21 107.9(2) . . ?
O1 Zn6 Zn4 36.11(11) . . ?
O1 Zn6 O20 108.64(18) . . ?
O8 Zn6 Zn4 76.32(13) . . ?
O8 Zn6 O1 111.53(17) . . ?
O8 Zn6 O20 107.41(19) . . ?
O14 Zn6 Zn4 128.19(13) . . ?
O14 Zn6 O1 108.38(17) . . ?
O14 Zn6 O8 106.6(2) . . ?
O14 Zn6 O20 114.37(19) . . ?
O20 Zn6 Zn4 113.54(14) . . ?
Zn1 O1 Zn4 109.94(19) . . ?
Zn1 O1 Zn6 109.76(19) . . ?
Zn3 O1 Zn1 109.88(18) . . ?
Zn3 O1 Zn4 108.79(19) . . ?
Zn3 O1 Zn6 110.78(19) . . ?
Zn4 O1 Zn6 107.67(18) . . ?
C28 O5 Zn4 130.3(4) . . ?
C4 O6 Zn1 128.4(4) . . ?
C6 O7 Zn3 126.3(4) . . ?
C28 O8 Zn6 130.1(4) . . ?
C34 O13 Zn1 129.8(4) . . ?
C4 O14 Zn6 132.6(4) . . ?
C96 O17 Zn3 129.3(5) . . ?
C46 O20 Zn6 132.6(5) . . ?
C6 O21 Zn4 130.1(4) . . ?
C96 O22 Zn1 133.2(4) . . ?
C34 O23 Zn4 131.8(5) . . ?
C46 O24 Zn3 131.3(5) . . ?
C26 C1 C28 121.2(6) . . ?
C26 C1 C84 120.1(6) . . ?
C84 C1 C28 118.7(6) . . ?
O6 C4 O14 124.5(6) . . ?
O6 C4 C24 118.9(6) . . ?
O14 C4 C24 116.6(6) . . ?
C17 C5 H5 119.2 . . ?
C67 C5 H5 119.2 . . ?
C67 C5 C17 121.6(7) . . ?
O7 C6 C20 118.8(6) . . ?
O21 C6 O7 124.3(6) . . ?
O21 C6 C20 116.9(6) . . ?
C79 C11 H11 120.0 . . ?
C79 C11 C86 120.0(8) . . ?
C86 C11 H11 120.0 . . ?
C50 C14 C88 117.8(6) . . ?
C50 C14 C114 119.2(7) . . ?
C88 C14 C114 123.0(7) . . ?
H15A C15 H15B 120.0 . . ?
C72 C15 H15A 120.0 . . ?
C72 C15 H15B 120.0 . . ?
C44 C16 C72 121.9(6) . . ?
C44 C16 C98 117.7(7) . . ?
C98 C16 C72 120.4(7) . . ?
C5 C17 C19 120.3(7) . . ?
C102 C17 C5 116.4(7) . . ?
C102 C17 C19 123.3(7) . . ?
C38 C18 H18 118.4 . . ?
C70 C18 H18 118.4 . . ?
C70 C18 C38 123.3(6) . . ?
C17 C19 H19 116.8 . . ?
C89 C19 C17 126.5(9) . . ?
C89 C19 H19 116.8 . . ?
C58 C20 C6 120.8(6) . . ?
C58 C20 C64 119.2(6) . . ?
C64 C20 C6 120.0(6) . . ?
H21A C21 H21B 120.0 . . ?
C35 C21 H21A 120.0 . . ?
C35 C21 H21B 120.0 . . ?
C38 C24 C4 121.4(6) . . ?
C38 C24 C112 119.2(6) . . ?
C112 C24 C4 119.3(6) . . ?
C1 C26 H26 119.8 . . ?
C1 C26 C50 120.4(7) . . ?
C50 C26 H26 119.8 . . ?
O5 C28 O8 125.7(6) . . ?
O5 C28 C1 117.3(6) . . ?
O8 C28 C1 117.0(6) . . ?
C100 C33 H33 119.3 . . ?
C100 C33 C115 121.3(7) . . ?
C115 C33 H33 119.3 . . ?
O13 C34 C100 116.6(6) . . ?
O23 C34 O13 126.2(6) . . ?
O23 C34 C100 117.2(6) . . ?
C21 C35 H35 116.2 . . ?
C21 C35 C70 127.6(8) . . ?
C70 C35 H35 116.2 . . ?
C18 C38 C24 118.8(7) . . ?
C18 C38 H38 120.6 . . ?
C24 C38 H38 120.6 . . ?
C16 C44 H44 119.5 . . ?
C16 C44 C64 121.0(6) . . ?
C64 C44 H44 119.5 . . ?
O20 C46 C86 117.7(7) . . ?
O24 C46 O20 124.2(7) . . ?
O24 C46 C86 118.1(7) . . ?
C99 C47 H47 120.1 . . ?
C100 C47 H47 120.1 . . ?
C100 C47 C99 119.9(8) . . ?
C14 C50 H50 119.5 . . ?
C26 C50 C14 121.1(7) . . ?
C26 C50 H50 119.5 . . ?
C20 C58 H58 120.2 . . ?
C20 C58 C98 119.6(6) . . ?
C98 C58 H58 120.2 . . ?
C79 C59 C63 122.1(8) . . ?
C106 C59 C63 119.4(8) . . ?
C106 C59 C79 118.3(7) . . ?
C70 C61 H61 119.9 . . ?
C112 C61 H61 119.9 . . ?
C112 C61 C70 120.3(7) . . ?
C59 C63 H63 117.3 . . ?
C83 C63 C59 125.3(9) . . ?
C83 C63 H63 117.3 . . ?
C20 C64 C44 120.4(7) . . ?
C20 C64 H64 119.8 . . ?
C44 C64 H64 119.8 . . ?
C86 C66 H66 120.2 . . ?
C86 C66 C106 119.6(7) . . ?
C106 C66 H66 120.2 . . ?
C5 C67 H67 119.4 . . ?
C80 C67 C5 121.1(7) . . ?
C80 C67 H67 119.4 . . ?
C18 C70 C35 121.4(7) . . ?
C18 C70 C61 117.3(7) . . ?
C61 C70 C35 121.2(7) . . ?
C15 C72 C16 126.7(7) . . ?
C15 C72 H72 116.7 . . ?
C16 C72 H72 116.7 . . ?
H73A C73 H73B 120.0 . . ?
C114 C73 H73A 120.0 . . ?
C114 C73 H73B 120.0 . . ?
C80 C74 H74 119.9 . . ?
C102 C74 H74 119.9 . . ?
C102 C74 C80 120.1(7) . . ?
C99 C75 C91 119.5(9) . . ?
C115 C75 C91 122.8(8) . . ?
C115 C75 C99 117.7(8) . . ?
C11 C79 C59 120.6(8) . . ?
C11 C79 H79 119.7 . . ?
C59 C79 H79 119.7 . . ?
C67 C80 C74 117.9(6) . . ?
C67 C80 C96 121.5(6) . . ?
C74 C80 C96 120.6(6) . . ?
C63 C83 H83A 120.0 . . ?
C63 C83 H83B 120.0 . . ?
H83A C83 H83B 120.0 . . ?
C1 C84 H84 120.4 . . ?
C88 C84 C1 119.3(7) . . ?
C88 C84 H84 120.4 . . ?
C11 C86 C46 120.0(7) . . ?
C66 C86 C11 119.4(7) . . ?
C66 C86 C46 120.6(7) . . ?
C14 C88 H88 119.3 . . ?
C84 C88 C14 121.3(7) . . ?
C84 C88 H88 119.3 . . ?
C19 C89 H89A 120.0 . . ?
C19 C89 H89B 120.0 . . ?
H89A C89 H89B 120.0 . . ?
C75 C91 H91 115.8 . . ?
C105 C91 C75 128.4(11) . . ?
C105 C91 H91 115.8 . . ?
O17 C96 O22 124.7(6) . . ?
O17 C96 C80 117.9(7) . . ?
O22 C96 C80 117.3(6) . . ?
C16 C98 C58 122.1(7) . . ?
C16 C98 H98 119.0 . . ?
C58 C98 H98 119.0 . . ?
C47 C99 H99 119.4 . . ?
C75 C99 C47 121.3(9) . . ?
C75 C99 H99 119.4 . . ?
C33 C100 C34 122.2(6) . . ?
C33 C100 C47 118.6(7) . . ?
C47 C100 C34 119.3(7) . . ?
C17 C102 H102 118.6 . . ?
C74 C102 C17 122.8(7) . . ?
C74 C102 H102 118.6 . . ?
C91 C105 H10C 120.0 . . ?
C91 C105 H10D 120.0 . . ?
H10C C105 H10D 120.0 . . ?
C59 C106 C66 122.0(8) . . ?
C59 C106 H106 119.0 . . ?
C66 C106 H106 119.0 . . ?
C24 C112 H112 119.5 . . ?
C61 C112 C24 121.0(7) . . ?
C61 C112 H112 119.5 . . ?
C14 C114 H114 116.5 . . ?
C73 C114 C14 127.0(8) . . ?
C73 C114 H114 116.5 . . ?
C33 C115 C75 121.2(7) . . ?
C33 C115 H115 119.4 . . ?
C75 C115 H115 119.4 . . ?
O4 Zn2 O10 110.47(18) . . ?
O4 Zn2 O12 111.65(18) . . ?
O4 Zn2 O26 110.26(18) . . ?
O12 Zn2 O10 105.62(18) . . ?
O12 Zn2 O26 113.40(19) . . ?
O26 Zn2 O10 105.13(19) . . ?
Zn7 Zn5 Zn8 61.92(2) . . ?
O3 Zn5 Zn7 131.63(16) . . ?
O3 Zn5 Zn8 112.86(15) . . ?
O3 Zn5 O4 108.88(18) . . ?
O3 Zn5 O15 110.2(2) . . ?
O3 Zn5 O19 107.9(2) . . ?
O4 Zn5 Zn7 36.27(12) . . ?
O4 Zn5 Zn8 36.31(12) . . ?
O15 Zn5 Zn7 77.27(15) . . ?
O15 Zn5 Zn8 133.78(15) . . ?
O15 Zn5 O4 112.64(19) . . ?
O15 Zn5 O19 108.52(19) . . ?
O19 Zn5 Zn7 114.64(15) . . ?
O19 Zn5 Zn8 73.26(14) . . ?
O19 Zn5 O4 108.56(19) . . ?
O2 Zn7 Zn5 129.98(14) . . ?
O2 Zn7 O4 108.77(18) . . ?
O2 Zn7 O9 106.6(2) . . ?
O2 Zn7 O25 115.5(2) . . ?
O4 Zn7 Zn5 36.56(12) . . ?
O4 Zn7 O9 111.98(19) . . ?
O9 Zn7 Zn5 76.58(15) . . ?
O25 Zn7 Zn5 110.73(15) . . ?
O25 Zn7 O4 107.66(19) . . ?
O25 Zn7 O9 106.4(2) . . ?
O4 Zn8 Zn5 36.09(12) . . ?
O11 Zn8 Zn5 118.04(14) . . ?
O11 Zn8 O4 108.23(19) . . ?
O16 Zn8 Zn5 129.65(13) . . ?
O16 Zn8 O4 111.97(17) . . ?
O16 Zn8 O11 108.24(18) . . ?
O18 Zn8 Zn5 76.86(13) . . ?
O18 Zn8 O4 112.71(18) . . ?
O18 Zn8 O11 108.4(2) . . ?
O18 Zn8 O16 107.15(19) . . ?
C30 O2 Zn7 133.4(5) . . ?
C78 O3 Zn5 131.2(5) . . ?
Zn2 O4 Zn5 110.35(19) . . ?
Zn2 O4 Zn8 109.19(19) . . ?
Zn5 O4 Zn8 107.6(2) . . ?
Zn7 O4 Zn2 110.4(2) . . ?
Zn7 O4 Zn5 107.17(19) . . ?
Zn7 O4 Zn8 112.07(19) . . ?
C32 O9 Zn7 130.8(5) . . ?
C22 O10 Zn2 132.5(4) . . ?
C48 O11 Zn8 129.7(5) . . ?
C30 O12 Zn2 128.4(4) . . ?
C32 O15 Zn5 129.9(5) . . ?
C22 O16 Zn8 130.6(4) . . ?
C12 O18 Zn8 127.0(4) . . ?
C12 O19 Zn5 129.0(4) . . ?
C48 O25 Zn7 131.9(5) . . ?
C78 O26 Zn2 129.0(5) . . ?
C23 C2 C78 121.1(10) . . ?
C69 C2 C23 118.3(10) . . ?
C69 C2 C78 120.5(7) . . ?
C69 C2 C23A 121(3) . . ?
C23A C2 C78 116(3) . . ?
C42 C8 H8 119.6 . . ?
C52 C8 H8 119.6 . . ?
C52 C8 C42 120.8(6) . . ?
H9A C9 H9B 120.0 . . ?
C110 C9 H9A 120.0 . . ?
C110 C9 H9B 120.0 . . ?
C42 C10 C12 120.2(6) . . ?
C42 C10 C54 118.3(6) . . ?
C54 C10 C12 121.4(6) . . ?
O18 C12 O19 123.7(6) . . ?
O18 C12 C10 119.3(6) . . ?
O19 C12 C10 117.0(6) . . ?
O10 C22 O16 124.1(6) . . ?
O10 C22 C68 117.8(6) . . ?
O16 C22 C68 118.1(6) . . ?
C2 C23 H23 119.7 . . ?
C2 C23 C53 120.7(17) . . ?
C53 C23 H23 119.7 . . ?
C85 C25 H25 120.2 . . ?
C107 C25 H25 120.2 . . ?
C107 C25 C85 119.6(17) . . ?
C41 C29 H29 119.9 . . ?
C41 C29 C62 120.2(13) . . ?
C62 C29 H29 119.9 . . ?
O2 C30 O12 124.9(6) . . ?
O2 C30 C40 117.3(6) . . ?
O12 C30 C40 117.7(6) . . ?
C97 C31 C87 116.1(11) . . ?
C101 C31 C87 122.7(11) . . ?
C101 C31 C97 121.2(12) . . ?
C116 C31 C87 116.8(11) . . ?
C97A C31 C87 126.3(12) . . ?
C97A C31 C116 116.8(14) . . ?
O9 C32 O15 125.4(6) . . ?
O9 C32 C62 118.8(7) . . ?
O15 C32 C62 115.8(7) . . ?
C40 C36 H36 120.1 . . ?
C82 C36 H36 120.1 . . ?
C82 C36 C40 119.8(7) . . ?
C39 C37 H37 120.1 . . ?
C92 C37 H37 120.1 . . ?
C92 C37 C39 119.7(13) . . ?
C37 C39 C45 121.3(13) . . ?
C41 C39 C37 119.5(12) . . ?
C41 C39 C45 119.2(12) . . ?
C36 C40 C30 121.9(6) . . ?
C90 C40 C30 119.1(6) . . ?
C90 C40 C36 118.8(7) . . ?
C29 C41 C39 120.6(12) . . ?
C29 C41 H41 119.7 . . ?
C39 C41 H41 119.7 . . ?
C8 C42 C10 121.0(6) . . ?
C8 C42 H42 119.5 . . ?
C10 C42 H42 119.5 . . ?
C69 C43 H43 119.8 . . ?
C103 C43 H43 119.8 . . ?
C103 C43 C69 120.5(18) . . ?
C39 C45 H45 118.0 . . ?
C93 C45 C39 124.0(17) . . ?
C93 C45 H45 118.0 . . ?
O11 C48 C60 116.5(7) . . ?
O25 C48 O11 125.3(6) . . ?
O25 C48 C60 118.2(7) . . ?
C60 C49 H49 118.1 . . ?
C60 C49 C101 123.8(16) . . ?
C101 C49 H49 118.1 . . ?
H51A C51 H51B 120.0 . . ?
C87 C51 H51A 120.0 . . ?
C87 C51 H51B 120.0 . . ?
C8 C52 C56 122.5(6) . . ?
C8 C52 C104 118.6(7) . . ?
C104 C52 C56 119.0(6) . . ?
C23 C53 H53 120.2 . . ?
C23 C53 C103 119.6(19) . . ?
C103 C53 H53 120.2 . . ?
C10 C54 H54 119.5 . . ?
C104 C54 C10 121.0(6) . . ?
C104 C54 H54 119.5 . . ?
C52 C56 H56 117.3 . . ?
C76 C56 C52 125.4(7) . . ?
C76 C56 H56 117.3 . . ?
H57A C57 H57B 120.0 . . ?
C113 C57 H57A 120.0 . . ?
C113 C57 H57B 120.0 . . ?
C49 C60 C48 122.7(10) . . ?
C49 C60 C95 116.1(11) . . ?
C95 C60 C48 121.2(9) . . ?
C49A C60 C48 118.1(10) . . ?
C95A C60 C48 120.9(12) . . ?
C95A C60 C49A 120.8(14) . . ?
C29 C62 C32 118.2(9) . . ?
C32 C62 C29A 111.9(14) . . ?
C92 C62 C29 116.7(11) . . ?
C92 C62 C32 124.8(10) . . ?
C92A C62 C32 125.8(18) . . ?
C92A C62 C29A 120(2) . . ?
C68 C65 H65 119.7 . . ?
C68 C65 C81 120.6(7) . . ?
C81 C65 H65 119.7 . . ?
C65 C68 C22 120.7(6) . . ?
C65 C68 C71 119.2(6) . . ?
C71 C68 C22 120.0(6) . . ?
C2 C69 C43 121.1(13) . . ?
C2 C69 H69 119.5 . . ?
C2 C69 H69A 122.6 . . ?
C2 C69 C43A 115(3) . . ?
C43 C69 H69 119.5 . . ?
C43A C69 H69A 122.6 . . ?
C68 C71 H71 119.9 . . ?
C77 C71 C68 120.2(7) . . ?
C77 C71 H71 119.9 . . ?
C56 C76 H76A 120.0 . . ?
C56 C76 H76B 120.0 . . ?
H76A C76 H76B 120.0 . . ?
C71 C77 H77 119.4 . . ?
C71 C77 C85 121.1(8) . . ?
C85 C77 H77 119.4 . . ?
O3 C78 C2 116.8(7) . . ?
O26 C78 O3 125.3(7) . . ?
O26 C78 C2 118.0(6) . . ?
C65 C81 H81 119.9 . . ?
C65 C81 C85 120.3(7) . . ?
C85 C81 H81 119.9 . . ?
C36 C82 H82 118.6 . . ?
C36 C82 C108 122.8(7) . . ?
C108 C82 H82 118.6 . . ?
C77 C85 C25 111.7(10) . . ?
C77 C85 C81 118.5(7) . . ?
C77 C85 C25A 132.6(13) . . ?
C81 C85 C25 129.6(10) . . ?
C81 C85 C25A 108.3(12) . . ?
C31 C87 H87 114.2 . . ?
C31 C87 H87A 111.5 . . ?
C51 C87 C31 131.5(14) . . ?
C51 C87 H87 114.2 . . ?
C51A C87 C31 137.0(14) . . ?
C51A C87 H87A 111.5 . . ?
C40 C90 H90 119.6 . . ?
C94 C90 C40 120.8(7) . . ?
C94 C90 H90 119.6 . . ?
C37 C92 H92 118.5 . . ?
C62 C92 C37 123.0(13) . . ?
C62 C92 H92 118.5 . . ?
C45 C93 H93A 120.0 . . ?
C45 C93 H93B 120.0 . . ?
H93A C93 H93B 120.0 . . ?
C90 C94 H94 119.3 . . ?
C90 C94 C108 121.5(7) . . ?
C108 C94 H94 119.3 . . ?
C60 C95 H95 119.5 . . ?
C97 C95 C60 121.0(15) . . ?
C97 C95 H95 119.5 . . ?
C31 C97 C95 117.6(16) . . ?
C31 C97 H97 121.2 . . ?
C95 C97 H97 121.2 . . ?
C31 C101 C49 120.1(16) . . ?
C31 C101 H101 120.0 . . ?
C49 C101 H101 120.0 . . ?
C43 C103 C53 119.5(17) . . ?
C43 C103 C113 121.9(16) . . ?
C53 C103 C113 118.6(17) . . ?
C52 C104 H104 119.9 . . ?
C54 C104 C52 120.2(7) . . ?
C54 C104 H104 119.9 . . ?
C25 C107 H10A 120.0 . . ?
C25 C107 H10B 120.0 . . ?
H10A C107 H10B 120.0 . . ?
C82 C108 C94 116.3(7) . . ?
C82 C108 C110 121.4(7) . . ?
C94 C108 C110 122.3(7) . . ?
C9 C110 C108 127.4(8) . . ?
C9 C110 H110 116.3 . . ?
C108 C110 H110 116.3 . . ?
C57 C113 C103 131(2) . . ?
C57 C113 H113 114.6 . . ?
C103 C113 H113 114.6 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
C27 C55 H55 120.0 . . ?
C27 C55 C3 120.0 . . ?
C3 C55 H55 120.0 . . ?
C55 C27 H27 120.0 . . ?
C55 C27 C13 120.0 . . ?
C13 C27 H27 120.0 . . ?
C27 C13 H13 120.0 . . ?
C111 C13 C27 120.0 . . ?
C111 C13 H13 120.0 . . ?
C13 C111 H111 120.0 . . ?
C13 C111 C109 120.0 . . ?
C109 C111 H111 120.0 . . ?
C111 C109 H109 120.0 . . ?
C3 C109 C111 120.0 . . ?
C3 C109 H109 120.0 . . ?
C55 C3 C7 127.6(9) . . ?
C109 C3 C7 112.2(9) . . ?
C109 C3 C55 120.0 . . ?
C62 C92A H92A 118.6 . . ?
C62 C92A C37A 123(3) . . ?
C37A C92A H92A 118.6 . . ?
C92A C37A H37A 119.4 . . ?
C39A C37A C92A 121(2) . . ?
C39A C37A H37A 119.4 . . ?
C29A C41A H41A 121.6 . . ?
C39A C41A H41A 121.6 . . ?
C39A C41A C29A 117(2) . . ?
C62 C29A H29A 120.9 . . ?
C41A C29A C62 118(2) . . ?
C41A C29A H29A 120.9 . . ?
C37A C39A C41A 119(2) . . ?
C37A C39A C45A 121(2) . . ?
C41A C39A C45A 120(2) . . ?
C39A C45A H45A 112.8 . . ?
C93A C45A C39A 134(4) . . ?
C93A C45A H45A 112.8 . . ?
C45A C93A H93C 120.0 . . ?
C45A C93A H93D 120.0 . . ?
H93C C93A H93D 120.0 . . ?
C31 C116 H116 120.1 . . ?
C31 C116 C49A 119.7(18) . . ?
C49A C116 H116 120.1 . . ?
C60 C49A H49A 121.3 . . ?
C116 C49A C60 117.4(16) . . ?
C116 C49A H49A 121.3 . . ?
C60 C95A H95A 119.8 . . ?
C60 C95A C97A 120(2) . . ?
C97A C95A H95A 119.8 . . ?
C31 C97A C95A 124.7(19) . . ?
C31 C97A H97A 117.7 . . ?
C95A C97A H97A 117.7 . . ?
C87 C51A H51C 120.0 . . ?
C87 C51A H51D 120.0 . . ?
H51C C51A H51D 120.0 . . ?
C85 C25A H25A 118.9 . . ?
C117 C25A C85 122(2) . . ?
C117 C25A H25A 118.9 . . ?
C25A C117 H11A 120.0 . . ?
C25A C117 H11B 120.0 . . ?
H11A C117 H11B 120.0 . . ?
C2 C23A H23A 119.5 . . ?
C53A C23A C2 121(6) . . ?
C53A C23A H23A 119.5 . . ?
C23A C53A H53A 119.7 . . ?
C23A C53A C118 121(7) . . ?
C118 C53A H53A 119.7 . . ?
C53A C118 C1A 117(5) . . ?
C53A C118 C43A 114(6) . . ?
C43A C118 C1A 128(4) . . ?
C118 C1A H1A 119.8 . . ?
C57A C1A C118 120(5) . . ?
C57A C1A H1A 119.8 . . ?
C1A C57A H57C 120.0 . . ?
C1A C57A H57D 120.0 . . ?
H57C C57A H57D 120.0 . . ?
C69 C43A H43A 116.3 . . ?
C118 C43A C69 127(6) . . ?
C118 C43A H43A 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 O6 C4 O14 -12.6(9) . . . . ?
Zn1 O6 C4 C24 166.9(4) . . . . ?
Zn1 O13 C34 O23 4.9(11) . . . . ?
Zn1 O13 C34 C100 -174.5(4) . . . . ?
Zn1 O22 C96 O17 5.8(12) . . . . ?
Zn1 O22 C96 C80 -173.7(4) . . . . ?
Zn3 O7 C6 O21 13.8(10) . . . . ?
Zn3 O7 C6 C20 -167.4(4) . . . . ?
Zn3 O17 C96 O22 5.0(11) . . . . ?
Zn3 O17 C96 C80 -175.6(4) . . . . ?
Zn3 O24 C46 O20 -9.5(10) . . . . ?
Zn3 O24 C46 C86 169.6(4) . . . . ?
Zn4 O5 C28 O8 -5.9(11) . . . . ?
Zn4 O5 C28 C1 172.9(4) . . . . ?
Zn4 O21 C6 O7 21.8(10) . . . . ?
Zn4 O21 C6 C20 -157.0(5) . . . . ?
Zn4 O23 C34 O13 -5.4(12) . . . . ?
Zn4 O23 C34 C100 174.0(5) . . . . ?
Zn6 O8 C28 O5 -4.8(11) . . . . ?
Zn6 O8 C28 C1 176.4(4) . . . . ?
Zn6 O14 C4 O6 -11.2(10) . . . . ?
Zn6 O14 C4 C24 169.2(4) . . . . ?
Zn6 O20 C46 O24 9.2(10) . . . . ?
Zn6 O20 C46 C86 -169.9(4) . . . . ?
O6 C4 C24 C38 1.8(9) . . . . ?
O6 C4 C24 C112 -176.5(6) . . . . ?
O7 C6 C20 C58 5.1(10) . . . . ?
O7 C6 C20 C64 -174.7(6) . . . . ?
O13 C34 C100 C33 -0.3(11) . . . . ?
O13 C34 C100 C47 178.6(8) . . . . ?
O14 C4 C24 C38 -178.5(6) . . . . ?
O14 C4 C24 C112 3.1(9) . . . . ?
O20 C46 C86 C11 -10.8(10) . . . . ?
O20 C46 C86 C66 168.4(7) . . . . ?
O21 C6 C20 C58 -176.0(6) . . . . ?
O21 C6 C20 C64 4.2(9) . . . . ?
O23 C34 C100 C33 -179.8(7) . . . . ?
O23 C34 C100 C47 -0.8(12) . . . . ?
O24 C46 C86 C11 170.0(7) . . . . ?
O24 C46 C86 C66 -10.8(10) . . . . ?
C1 C26 C50 C14 0.0(12) . . . . ?
C1 C84 C88 C14 1.5(10) . . . . ?
C4 C24 C38 C18 -175.7(6) . . . . ?
C4 C24 C112 C61 176.5(6) . . . . ?
C5 C17 C19 C89 161.3(11) . . . . ?
C5 C17 C102 C74 -2.8(13) . . . . ?
C5 C67 C80 C74 -1.7(12) . . . . ?
C5 C67 C80 C96 178.1(8) . . . . ?
C6 C20 C58 C98 -177.7(6) . . . . ?
C6 C20 C64 C44 179.0(6) . . . . ?
C16 C44 C64 C20 -1.0(10) . . . . ?
C17 C5 C67 C80 -0.8(14) . . . . ?
C19 C17 C102 C74 178.0(8) . . . . ?
C20 C58 C98 C16 -1.7(11) . . . . ?
C21 C35 C70 C18 -166.2(10) . . . . ?
C21 C35 C70 C61 11.2(15) . . . . ?
C26 C1 C28 O5 -166.3(7) . . . . ?
C26 C1 C28 O8 12.6(10) . . . . ?
C26 C1 C84 C88 0.3(10) . . . . ?
C28 C1 C26 C50 177.8(7) . . . . ?
C28 C1 C84 C88 -178.5(6) . . . . ?
C38 C18 C70 C35 176.4(7) . . . . ?
C38 C18 C70 C61 -1.1(11) . . . . ?
C38 C24 C112 C61 -1.9(11) . . . . ?
C44 C16 C72 C15 -2.3(12) . . . . ?
C44 C16 C98 C58 -0.1(10) . . . . ?
C50 C14 C88 C84 -2.5(10) . . . . ?
C50 C14 C114 C73 167.5(8) . . . . ?
C58 C20 C64 C44 -0.8(10) . . . . ?
C63 C59 C79 C11 -173.8(8) . . . . ?
C63 C59 C106 C66 175.1(7) . . . . ?
C64 C20 C58 C98 2.1(10) . . . . ?
C67 C5 C17 C19 -177.7(9) . . . . ?
C67 C5 C17 C102 3.0(13) . . . . ?
C67 C80 C96 O17 0.7(11) . . . . ?
C67 C80 C96 O22 -179.8(7) . . . . ?
C70 C18 C38 C24 -1.1(11) . . . . ?
C70 C61 C112 C24 -0.4(12) . . . . ?
C72 C16 C44 C64 -178.0(6) . . . . ?
C72 C16 C98 C58 179.3(6) . . . . ?
C74 C80 C96 O17 -179.6(7) . . . . ?
C74 C80 C96 O22 -0.1(10) . . . . ?
C79 C11 C86 C46 177.8(7) . . . . ?
C79 C11 C86 C66 -1.4(12) . . . . ?
C79 C59 C63 C83 12.4(15) . . . . ?
C79 C59 C106 C66 -1.0(13) . . . . ?
C80 C74 C102 C17 0.4(13) . . . . ?
C84 C1 C26 C50 -1.0(11) . . . . ?
C84 C1 C28 O5 12.5(9) . . . . ?
C84 C1 C28 O8 -168.6(6) . . . . ?
C86 C11 C79 C59 -1.0(14) . . . . ?
C86 C66 C106 C59 -1.5(12) . . . . ?
C88 C14 C50 C26 1.8(11) . . . . ?
C88 C14 C114 C73 -12.2(12) . . . . ?
C91 C75 C99 C47 -176.2(12) . . . . ?
C91 C75 C115 C33 175.4(9) . . . . ?
C98 C16 C44 C64 1.4(10) . . . . ?
C98 C16 C72 C15 178.3(8) . . . . ?
C99 C47 C100 C33 -2.6(16) . . . . ?
C99 C47 C100 C34 178.4(10) . . . . ?
C99 C75 C91 C105 165.1(14) . . . . ?
C99 C75 C115 C33 -3.1(16) . . . . ?
C100 C33 C115 C75 1.1(14) . . . . ?
C100 C47 C99 C75 0(2) . . . . ?
C102 C17 C19 C89 -19.4(16) . . . . ?
C102 C74 C80 C67 1.9(11) . . . . ?
C102 C74 C80 C96 -177.8(7) . . . . ?
C106 C59 C63 C83 -163.5(9) . . . . ?
C106 C59 C79 C11 2.2(14) . . . . ?
C106 C66 C86 C11 2.6(12) . . . . ?
C106 C66 C86 C46 -176.6(7) . . . . ?
C112 C24 C38 C18 2.7(10) . . . . ?
C112 C61 C70 C18 1.9(11) . . . . ?
C112 C61 C70 C35 -175.6(8) . . . . ?
C114 C14 C50 C26 -177.9(7) . . . . ?
C114 C14 C88 C84 177.2(6) . . . . ?
C115 C33 C100 C34 -179.2(7) . . . . ?
C115 C33 C100 C47 1.8(13) . . . . ?
C115 C75 C91 C105 -13(2) . . . . ?
C115 C75 C99 C47 2.3(19) . . . . ?
Zn2 O10 C22 O16 9.7(10) . . . . ?
Zn2 O10 C22 C68 -168.8(4) . . . . ?
Zn2 O12 C30 O2 -9.4(10) . . . . ?
Zn2 O12 C30 C40 171.9(4) . . . . ?
Zn2 O26 C78 O3 21.4(11) . . . . ?
Zn2 O26 C78 C2 -156.8(5) . . . . ?
Zn5 O3 C78 O26 -1.4(12) . . . . ?
Zn5 O3 C78 C2 176.9(5) . . . . ?
Zn5 O15 C32 O9 1.5(10) . . . . ?
Zn5 O15 C32 C62 179.7(4) . . . . ?
Zn5 O19 C12 O18 28.3(10) . . . . ?
Zn5 O19 C12 C10 -151.2(4) . . . . ?
Zn7 O2 C30 O12 -5.8(11) . . . . ?
Zn7 O2 C30 C40 172.9(4) . . . . ?
Zn7 O9 C32 O15 -4.6(11) . . . . ?
Zn7 O9 C32 C62 177.1(4) . . . . ?
Zn7 O25 C48 O11 -1.9(11) . . . . ?
Zn7 O25 C48 C60 179.0(5) . . . . ?
Zn8 O11 C48 O25 -19.6(11) . . . . ?
Zn8 O11 C48 C60 159.4(5) . . . . ?
Zn8 O16 C22 O10 0.8(10) . . . . ?
Zn8 O16 C22 C68 179.3(4) . . . . ?
Zn8 O18 C12 O19 7.8(9) . . . . ?
Zn8 O18 C12 C10 -172.8(4) . . . . ?
O2 C30 C40 C36 -177.4(6) . . . . ?
O2 C30 C40 C90 6.5(9) . . . . ?
O9 C32 C62 C29 -173.7(10) . . . . ?
O9 C32 C62 C92 11.9(15) . . . . ?
O9 C32 C62 C92A -160(2) . . . . ?
O9 C32 C62 C29A 4.5(19) . . . . ?
O10 C22 C68 C65 0.0(10) . . . . ?
O10 C22 C68 C71 177.4(7) . . . . ?
O11 C48 C60 C49 166.0(11) . . . . ?
O11 C48 C60 C95 -14.2(13) . . . . ?
O11 C48 C60 C49A -158.6(12) . . . . ?
O11 C48 C60 C95A 16.3(15) . . . . ?
O12 C30 C40 C36 1.4(9) . . . . ?
O12 C30 C40 C90 -174.8(6) . . . . ?
O15 C32 C62 C29 7.9(12) . . . . ?
O15 C32 C62 C92 -166.5(12) . . . . ?
O15 C32 C62 C92A 22(2) . . . . ?
O15 C32 C62 C29A -173.9(18) . . . . ?
O16 C22 C68 C65 -178.6(6) . . . . ?
O16 C22 C68 C71 -1.2(10) . . . . ?
O25 C48 C60 C49 -14.9(14) . . . . ?
O25 C48 C60 C95 164.9(10) . . . . ?
O25 C48 C60 C49A 20.5(14) . . . . ?
O25 C48 C60 C95A -164.5(13) . . . . ?
C2 C23 C53 C103 -8(3) . . . . ?
C2 C69 C43A C118 -3(22) . . . . ?
C2 C23A C53A C118 10(9) . . . . ?
C8 C52 C56 C76 1.4(11) . . . . ?
C8 C52 C104 C54 0.1(10) . . . . ?
C10 C54 C104 C52 -1.7(10) . . . . ?
C12 C10 C42 C8 177.7(6) . . . . ?
C12 C10 C54 C104 -176.6(6) . . . . ?
C22 C68 C71 C77 -179.2(7) . . . . ?
C23 C2 C69 C43 0(3) . . . . ?
C23 C2 C78 O3 -7.2(15) . . . . ?
C23 C2 C78 O26 171.2(13) . . . . ?
C23 C53 C103 C43 7(4) . . . . ?
C23 C53 C103 C113 -172(2) . . . . ?
C29 C62 C92 C37 3(2) . . . . ?
C30 C40 C90 C94 175.7(6) . . . . ?
C31 C116 C49A C60 -5(3) . . . . ?
C32 C62 C92 C37 177.9(13) . . . . ?
C32 C62 C92A C37A 177.1(19) . . . . ?
C32 C62 C29A C41A -178(2) . . . . ?
C36 C40 C90 C94 -0.5(10) . . . . ?
C36 C82 C108 C94 -0.8(11) . . . . ?
C36 C82 C108 C110 176.9(7) . . . . ?
C37 C39 C41 C29 2(2) . . . . ?
C37 C39 C45 C93 -22(2) . . . . ?
C39 C37 C92 C62 -1(3) . . . . ?
C40 C36 C82 C108 0.1(11) . . . . ?
C40 C90 C94 C108 -0.1(11) . . . . ?
C41 C29 C62 C32 -178.7(12) . . . . ?
C41 C29 C62 C92 -4(2) . . . . ?
C41 C39 C45 C93 161.2(13) . . . . ?
C42 C8 C52 C56 -177.9(6) . . . . ?
C42 C8 C52 C104 1.0(10) . . . . ?
C42 C10 C12 O18 -175.3(6) . . . . ?
C42 C10 C12 O19 4.2(9) . . . . ?
C42 C10 C54 C104 2.1(10) . . . . ?
C43 C103 C113 C57 -27(5) . . . . ?
C45 C39 C41 C29 178.1(14) . . . . ?
C48 C60 C95 C97 -174.6(11) . . . . ?
C48 C60 C49A C116 179.5(14) . . . . ?
C48 C60 C95A C97A -177.6(14) . . . . ?
C49 C60 C95 C97 5(2) . . . . ?
C52 C8 C42 C10 -0.5(10) . . . . ?
C53 C103 C113 C57 152(3) . . . . ?
C54 C10 C12 O18 3.4(10) . . . . ?
C54 C10 C12 O19 -177.1(6) . . . . ?
C54 C10 C42 C8 -1.1(10) . . . . ?
C56 C52 C104 C54 179.0(6) . . . . ?
C60 C49 C101 C31 -1(2) . . . . ?
C60 C95 C97 C31 -4(2) . . . . ?
C60 C95A C97A C31 2(3) . . . . ?
C62 C29 C41 C39 1(2) . . . . ?
C62 C92A C37A C39A -7(5) . . . . ?
C65 C68 C71 C77 -1.8(12) . . . . ?
C65 C81 C85 C25 -174.8(16) . . . . ?
C65 C81 C85 C77 1.8(14) . . . . ?
C65 C81 C85 C25A 173.9(16) . . . . ?
C68 C65 C81 C85 -1.4(13) . . . . ?
C68 C71 C77 C85 2.2(14) . . . . ?
C69 C2 C23 C53 5(3) . . . . ?
C69 C2 C78 O3 169.0(7) . . . . ?
C69 C2 C78 O26 -12.6(11) . . . . ?
C69 C2 C23A C53A -12(7) . . . . ?
C69 C43 C103 C53 -3(6) . . . . ?
C69 C43 C103 C113 176(3) . . . . ?
C71 C77 C85 C25 175.0(14) . . . . ?
C71 C77 C85 C81 -2.1(14) . . . . ?
C71 C77 C85 C25A -172(2) . . . . ?
C77 C85 C25A C117 -10(4) . . . . ?
C78 C2 C23 C53 -179.0(16) . . . . ?
C78 C2 C69 C43 -177(3) . . . . ?
C78 C2 C69 C43A 167(10) . . . . ?
C78 C2 C23A C53A -172(5) . . . . ?
C81 C65 C68 C22 178.8(7) . . . . ?
C81 C65 C68 C71 1.4(12) . . . . ?
C81 C85 C25A C117 180(2) . . . . ?
C82 C36 C40 C30 -175.6(6) . . . . ?
C82 C36 C40 C90 0.6(10) . . . . ?
C82 C108 C110 C9 -170.7(9) . . . . ?
C87 C31 C97 C95 178.0(12) . . . . ?
C87 C31 C101 C49 -175.1(12) . . . . ?
C87 C31 C116 C49A -173.4(15) . . . . ?
C87 C31 C97A C95A 174.8(15) . . . . ?
C90 C94 C108 C82 0.8(11) . . . . ?
C90 C94 C108 C110 -176.9(7) . . . . ?
C92 C37 C39 C41 -2(2) . . . . ?
C92 C37 C39 C45 -178.5(14) . . . . ?
C94 C108 C110 C9 6.8(13) . . . . ?
C97 C31 C87 C51 -27(2) . . . . ?
C97 C31 C101 C49 3(2) . . . . ?
C101 C31 C87 C51 151(2) . . . . ?
C101 C31 C97 C95 0(2) . . . . ?
C101 C49 C60 C48 177.3(12) . . . . ?
C101 C49 C60 C95 -3(2) . . . . ?
C103 C43 C69 C2 0(5) . . . . ?
C104 C52 C56 C76 -177.5(7) . . . . ?
C107 C25 C85 C77 176(2) . . . . ?
C107 C25 C85 C81 -7(3) . . . . ?
C55 C27 C13 C111 0.0 . . . . ?
C27 C55 C3 C7 175.2(9) . . . . ?
C27 C55 C3 C109 0.0 . . . . ?
C27 C13 C111 C109 0.0 . . . . ?
C13 C111 C109 C3 0.0 . . . . ?
C111 C109 C3 C7 -175.9(8) . . . . ?
C111 C109 C3 C55 0.0 . . . . ?
C3 C55 C27 C13 0.0 . . . . ?
C92A C62 C29A C41A -12(4) . . . . ?
C92A C37A C39A C41A -2(4) . . . . ?
C92A C37A C39A C45A 175(3) . . . . ?
C37A C39A C45A C93A -17(5) . . . . ?
C41A C39A C45A C93A 160(3) . . . . ?
C29A C62 C92A C37A 14(4) . . . . ?
C29A C41A C39A C37A 3(4) . . . . ?
C29A C41A C39A C45A -175(3) . . . . ?
C39A C41A C29A C62 3(4) . . . . ?
C116 C31 C87 C51A 17(3) . . . . ?
C116 C31 C97A C95A -2(3) . . . . ?
C49A C60 C95A C97A -3(2) . . . . ?
C95A C60 C49A C116 5(2) . . . . ?
C97A C31 C87 C51A -161(2) . . . . ?
C97A C31 C116 C49A 4(2) . . . . ?
C23A C2 C69 C43A 8(10) . . . . ?
C23A C2 C78 O3 -30(3) . . . . ?
C23A C2 C78 O26 148(3) . . . . ?
C23A C53A C118 C1A 171(6) . . . . ?
C23A C53A C118 C43A -4(12) . . . . ?
C53A C118 C1A C57A -149(6) . . . . ?
C53A C118 C43A C69 1(22) . . . . ?
C1A C118 C43A C69 -174(12) . . . . ?
C43A C118 C1A C57A 26(14) . . . . ?

_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 2225688'
loop_
_audit_author_name
_audit_author_address
'Si youming'
;Dlian  UNIV
China
;
_audit_update_record             
;
2022-12-12 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
_audit_creation_date             2022-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H24 F18 O13 Zn4'
_chemical_formula_sum            'C48 H24 F18 O13 Zn4'
_chemical_formula_weight         1412.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   22.863(3)
_cell_length_b                   22.863(3)
_cell_length_c                   8.616(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3900.5(19)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    1574
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.576
_cell_measurement_theta_min      2.579
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.950
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1568 before and 0.0915 after correction.
The Ratio of minimum to maximum transmission is 0.6414.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2094
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1506
_diffrn_reflns_av_unetI/netI     0.1033
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10010
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.621
_diffrn_reflns_theta_min         2.578
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1029
_reflns_number_total             1649
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         1649
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0829
_refine_ls_restrained_S_all      1.135
_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)+74.9036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1796
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F1-C8
 1.4 with sigma of 0.02
 C8-F2
 1.4 with sigma of 0.02
 C8-F2A
 1.4 with sigma of 0.02
 C8-F3
 1.4 with sigma of 0.02
 C8-F3A
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 F1, F2, F2A, F3, F3A, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F2)=Sof(F3)=1-FVAR(1)
 Sof(F2A)=Sof(F3A)=FVAR(1)
 Fixed Sof: Zn1(0.16667) Zn2(0.5) O2(0.5) O2A(0.5) O3(0.5) O3A(0.5) C3(0.5)
 H3(0.5) C3A(0.5) H3A(0.5) C4(0.5) H4(0.5) C4A(0.5) H4A(0.5) C6(0.5) H6(0.5)
 C6A(0.5) H6A(0.5) C7(0.5) H7(0.5) C7A(0.5) H7A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3A), C4(H4), C4A(H4A), C6(H6), C6A(H6A), C7(H7), C7A(H7A)
;
_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 0.666667 0.333333 0.5448(3) 0.0296(7) Uani 0.5 3 d S T P . .
Zn2 Zn 0.72690(8) 0.42442(8) 0.24364(18) 0.0298(4) Uani 0.5 1 d . . P . .
F1 F 0.9708(3) 0.7573(3) 0.9010(7) 0.090(2) Uani 1 1 d D . . . .
F2 F 0.8930(11) 0.7174(12) 1.081(2) 0.108(9) Uani 0.44(2) 1 d D . P A 1
F2A F 0.8843(7) 0.7428(8) 1.0014(17) 0.081(4) Uani 0.56(2) 1 d D . P A 2
F3 F 0.9697(12) 0.6948(8) 1.047(3) 0.105(8) Uani 0.44(2) 1 d D . P A 1
F3A F 0.9244(8) 0.6896(7) 1.1146(13) 0.083(5) Uani 0.56(2) 1 d D . P A 2
O1 O 0.666667 0.333333 0.333333 0.034(3) Uani 1 6 d S T P B .
O2 O 0.7182(6) 0.4247(6) 0.6241(12) 0.045(3) Uani 0.5 1 d . . P B 1
O2A O 0.7923(5) 0.4495(5) 0.5318(12) 0.039(3) Uani 0.5 1 d . . P B 2
O3 O 0.7758(5) 0.4833(5) 0.4181(12) 0.042(3) Uani 0.5 1 d . . P B 1
O3A O 0.6991(5) 0.4553(5) 0.5752(11) 0.036(2) Uani 0.5 1 d . . P B 2
C1 C 0.7619(4) 0.4765(4) 0.5757(9) 0.0420(19) Uani 1 1 d . . . . .
C2 C 0.8027(4) 0.5369(4) 0.6781(10) 0.047(2) Uani 1 1 d . . . . .
C3 C 0.8573(8) 0.5959(8) 0.597(2) 0.043(4) Uani 0.5 1 d . . P C 1
H3 H 0.865646 0.596057 0.488766 0.052 Uiso 0.5 1 calc R U P C 1
C3A C 0.8704(8) 0.5705(9) 0.692(2) 0.050(4) Uani 0.5 1 d . . P C 2
H3A H 0.894374 0.554154 0.632932 0.060 Uiso 0.5 1 calc R U P C 2
C4 C 0.8959(9) 0.6517(8) 0.694(2) 0.061(6) Uani 0.5 1 d . . P C 1
H4 H 0.932911 0.691585 0.652453 0.073 Uiso 0.5 1 calc R U P C 1
C4A C 0.9081(9) 0.6261(8) 0.784(2) 0.051(5) Uani 0.5 1 d . . P C 2
H4A H 0.956026 0.647541 0.784670 0.062 Uiso 0.5 1 calc R U P C 2
C5 C 0.8780(5) 0.6479(5) 0.8661(11) 0.063(3) Uani 1 1 d . . . . .
C6 C 0.8267(8) 0.5882(7) 0.9189(16) 0.036(4) Uani 0.5 1 d . . P C 1
H6 H 0.817418 0.583704 1.027060 0.043 Uiso 0.5 1 calc R U P C 1
C6A C 0.8050(11) 0.6197(12) 0.872(2) 0.078(6) Uani 0.5 1 d . U P C 2
H6A H 0.784949 0.638857 0.935330 0.093 Uiso 0.5 1 calc R U P C 2
C7 C 0.7874(8) 0.5342(7) 0.8248(15) 0.033(3) Uani 0.5 1 d . . P C 1
H7 H 0.749405 0.495183 0.866017 0.039 Uiso 0.5 1 calc R U P C 1
C7A C 0.7674(10) 0.5652(10) 0.782(2) 0.065(5) Uani 0.5 1 d . U P C 2
H7A H 0.719593 0.544227 0.783112 0.079 Uiso 0.5 1 calc R U P C 2
C8 C 0.9201(5) 0.7071(5) 0.9659(12) 0.080(3) Uani 1 1 d D . . . .


_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 2.113(2) 16_655 ?
Zn1 Zn2 2.114(2) 17 ?
Zn1 Zn2 2.113(2) 18_545 ?
Zn1 O1 1.822(3) . ?
Zn1 O2 1.938(11) 3_665 ?
Zn1 O2 1.938(11) . ?
Zn1 O2 1.938(11) 2_655 ?
Zn2 Zn2 2.399(2) 18_545 ?
Zn2 Zn2 2.399(2) 17 ?
Zn2 O1 1.9907(15) . ?
Zn2 O2 2.390(12) 17 ?
Zn2 O2A 1.941(10) 18_545 ?
Zn2 O3 1.954(10) . ?
Zn2 O3A 1.940(9) 17 ?
F1 C8 1.282(10) . ?
F2 C8 1.252(15) . ?
F2A C8 1.449(13) . ?
F3 C8 1.473(15) . ?
F3A C8 1.360(13) . ?
O2 C1 1.180(12) . ?
O2A C1 1.198(12) . ?
O3 C1 1.385(12) . ?
O3A C1 1.266(12) . ?
C1 C2 1.506(10) . ?
C2 C3 1.478(17) . ?
C2 C3A 1.347(18) . ?
C2 C7 1.304(15) . ?
C2 C7A 1.55(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.41(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.37(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.53(2) . ?
C4A H4A 0.9500 . ?
C4A C5 1.25(2) . ?
C5 C6 1.357(17) . ?
C5 C6A 1.46(2) . ?
C5 C8 1.482(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.371(18) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.35(3) . ?
C7 H7 0.9500 . ?
C7A H7A 0.9500 . ?

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
Zn2 Zn1 Zn2 97.49(10) 18_545 17 ?
Zn2 Zn1 Zn2 97.49(10) 18_545 16_655 ?
Zn2 Zn1 Zn2 97.48(10) 16_655 17 ?
O1 Zn1 Zn2 60.24(8) . 17 ?
O1 Zn1 Zn2 60.24(8) . 16_655 ?
O1 Zn1 Zn2 60.23(8) . 18_545 ?
O1 Zn1 O2 110.6(3) . 3_665 ?
O1 Zn1 O2 110.6(3) . 2_655 ?
O1 Zn1 O2 110.6(3) . . ?
O2 Zn1 Zn2 81.3(3) . 17 ?
O2 Zn1 Zn2 72.2(4) 2_655 16_655 ?
O2 Zn1 Zn2 169.2(4) 3_665 18_545 ?
O2 Zn1 Zn2 72.2(4) . 18_545 ?
O2 Zn1 Zn2 169.2(4) . 16_655 ?
O2 Zn1 Zn2 81.3(3) 2_655 18_545 ?
O2 Zn1 Zn2 169.2(4) 2_655 17 ?
O2 Zn1 Zn2 72.1(4) 3_665 17 ?
O2 Zn1 Zn2 81.3(3) 3_665 16_655 ?
O2 Zn1 O2 108.3(3) 2_655 . ?
O2 Zn1 O2 108.3(4) 3_665 . ?
O2 Zn1 O2 108.3(3) 3_665 2_655 ?
Zn1 Zn2 Zn2 89.31(6) 16_655 17 ?
Zn1 Zn2 Zn2 89.31(6) 16_655 18_545 ?
Zn1 Zn2 O2 50.5(3) 16_655 17 ?
Zn2 Zn2 Zn2 82.95(10) 18_545 17 ?
O1 Zn2 Zn1 52.61(8) . 16_655 ?
O1 Zn2 Zn2 52.95(3) . 17 ?
O1 Zn2 Zn2 52.95(3) . 18_545 ?
O1 Zn2 O2 89.3(3) . 17 ?
O2 Zn2 Zn2 138.6(3) 17 18_545 ?
O2 Zn2 Zn2 86.6(3) 17 17 ?
O2A Zn2 Zn2 162.2(3) 18_545 17 ?
O2A Zn2 O1 111.8(3) 18_545 . ?
O2A Zn2 O2 103.6(4) 18_545 17 ?
O3 Zn2 Zn1 158.0(3) . 16_655 ?
O3 Zn2 Zn2 70.6(3) . 17 ?
O3 Zn2 Zn2 79.6(3) . 18_545 ?
O3 Zn2 O1 106.3(3) . . ?
O3 Zn2 O2 133.4(4) . 17 ?
O3A Zn2 Zn2 90.0(3) 17 17 ?
O3A Zn2 O1 111.9(3) 17 . ?
O3A Zn2 O2 26.3(4) 17 17 ?
Zn1 O1 Zn1 180.0 16_655 . ?
Zn1 O1 Zn2 67.16(5) 16_655 2_655 ?
Zn1 O1 Zn2 112.84(5) . 3_665 ?
Zn1 O1 Zn2 112.85(5) 16_655 18_545 ?
Zn1 O1 Zn2 112.84(5) . 2_655 ?
Zn1 O1 Zn2 112.84(5) 16_655 16_655 ?
Zn1 O1 Zn2 67.16(5) 16_655 3_665 ?
Zn1 O1 Zn2 112.84(5) 16_655 17 ?
Zn1 O1 Zn2 67.16(5) . 17 ?
Zn1 O1 Zn2 67.16(5) 16_655 . ?
Zn1 O1 Zn2 67.16(5) . 16_655 ?
Zn1 O1 Zn2 112.84(5) . . ?
Zn1 O1 Zn2 67.16(5) . 18_545 ?
Zn2 O1 Zn2 105.90(5) 18_545 16_655 ?
Zn2 O1 Zn2 74.10(5) 3_665 16_655 ?
Zn2 O1 Zn2 74.10(5) . 17 ?
Zn2 O1 Zn2 105.90(5) 3_665 . ?
Zn2 O1 Zn2 105.90(5) 18_545 17 ?
Zn2 O1 Zn2 74.11(5) 16_655 2_655 ?
Zn2 O1 Zn2 180.0 3_665 18_545 ?
Zn2 O1 Zn2 180.0 . 16_655 ?
Zn2 O1 Zn2 105.90(5) . 2_655 ?
Zn2 O1 Zn2 74.10(5) 18_545 2_655 ?
Zn2 O1 Zn2 180.0 17 2_655 ?
Zn2 O1 Zn2 74.10(5) 18_545 . ?
Zn2 O1 Zn2 105.90(5) 3_665 2_655 ?
Zn2 O1 Zn2 105.89(5) 16_655 17 ?
Zn2 O1 Zn2 74.10(5) 3_665 17 ?
Zn1 O2 Zn2 57.3(3) . 18_545 ?
C1 O2 Zn1 135.3(8) . . ?
C1 O2 Zn2 100.9(8) . 18_545 ?
C1 O2A Zn2 128.4(8) . 17 ?
C1 O3 Zn2 131.1(7) . . ?
C1 O3A Zn2 124.8(8) . 18_545 ?
O2 C1 O3 119.4(9) . . ?
O2 C1 C2 122.6(9) . . ?
O2A C1 O3A 129.9(9) . . ?
O2A C1 C2 113.9(8) . . ?
O3 C1 C2 118.0(7) . . ?
O3A C1 C2 114.6(8) . . ?
C1 C2 C7A 120.7(10) . . ?
C3 C2 C1 114.3(9) . . ?
C3A C2 C1 125.6(10) . . ?
C3A C2 C7A 113.7(11) . . ?
C7 C2 C1 119.8(9) . . ?
C7 C2 C3 125.9(11) . . ?
C2 C3 H3 123.0 . . ?
C4 C3 C2 114.0(14) . . ?
C4 C3 H3 123.0 . . ?
C2 C3A H3A 117.0 . . ?
C2 C3A C4A 126.1(16) . . ?
C4A C3A H3A 117.0 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(14) . . ?
C5 C4 H4 120.2 . . ?
C3A C4A H4A 120.7 . . ?
C5 C4A C3A 118.6(16) . . ?
C5 C4A H4A 120.7 . . ?
C4A C5 C6A 125.4(14) . . ?
C4A C5 C8 117.2(12) . . ?
C6 C5 C4 117.0(10) . . ?
C6 C5 C8 124.3(10) . . ?
C6A C5 C8 117.4(12) . . ?
C8 C5 C4 118.5(10) . . ?
C5 C6 H6 118.2 . . ?
C5 C6 C7 123.7(12) . . ?
C7 C6 H6 118.2 . . ?
C5 C6A H6A 121.7 . . ?
C7A C6A C5 116.6(19) . . ?
C7A C6A H6A 121.7 . . ?
C2 C7 C6 119.4(13) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C2 C7A H7A 120.2 . . ?
C6A C7A C2 119.6(18) . . ?
C6A C7A H7A 120.2 . . ?
F1 C8 F2A 95.8(10) . . ?
F1 C8 F3 86.7(12) . . ?
F1 C8 F3A 120.6(10) . . ?
F1 C8 C5 116.6(9) . . ?
F2 C8 F1 119.2(14) . . ?
F2 C8 F3 99.2(15) . . ?
F2 C8 C5 118.3(13) . . ?
F2A C8 C5 110.2(10) . . ?
F3 C8 C5 108.1(10) . . ?
F3A C8 F2A 96.4(10) . . ?
F3A C8 C5 112.8(10) . . ?

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 C1 O3 15(2) . . . . ?
Zn1 O2 C1 C2 -166.3(9) . . . . ?
Zn2 Zn1 O1 Zn2 119.989(0) 17 . . 16_655 ?
Zn2 Zn1 O1 Zn2 -179.994(1) 16_655 . . . ?
Zn2 Zn1 O1 Zn2 59.999(1) 18_545 . . . ?
Zn2 Zn1 O1 Zn2 -120.007(1) 18_545 . . 16_655 ?
Zn2 Zn1 O1 Zn2 -60.005(1) 17 . . . ?
Zn2 Zn1 O1 Zn2 -59.993(0) 16_655 . . 3_665 ?
Zn2 Zn1 O1 Zn2 -59.999(1) 18_545 . . 2_655 ?
Zn2 Zn1 O1 Zn2 -119.989(0) 16_655 . . 17 ?
Zn2 Zn1 O1 Zn2 179.998(0) 17 . . 2_655 ?
Zn2 Zn1 O1 Zn2 60.008(0) 16_655 . . 2_655 ?
Zn2 Zn1 O1 Zn2 -120.004(1) 17 . . 18_545 ?
Zn2 Zn1 O1 Zn2 179.999(1) 18_545 . . 3_665 ?
Zn2 Zn1 O1 Zn2 120.004(1) 18_545 . . 17 ?
Zn2 Zn1 O1 Zn2 120.007(1) 16_655 . . 18_545 ?
Zn2 Zn1 O1 Zn2 59.996(0) 17 . . 3_665 ?
Zn2 O2 C1 O3 -38.7(11) 18_545 . . . ?
Zn2 O2 C1 C2 139.6(8) 18_545 . . . ?
Zn2 O2A C1 O3A 6.2(18) 17 . . . ?
Zn2 O2A C1 C2 170.8(7) 17 . . . ?
Zn2 O3 C1 O2 9.6(16) . . . . ?
Zn2 O3 C1 C2 -168.8(7) . . . . ?
Zn2 O3A C1 O2A -30.7(17) 18_545 . . . ?
Zn2 O3A C1 C2 164.8(7) 18_545 . . . ?
O2 Zn1 O1 Zn2 -113.6(4) . . . 2_655 ?
O2 Zn1 O1 Zn2 -113.6(4) 2_655 . . 3_665 ?
O2 Zn1 O1 Zn2 6.4(4) 2_655 . . 2_655 ?
O2 Zn1 O1 Zn2 -53.7(4) 2_655 . . 16_655 ?
O2 Zn1 O1 Zn2 126.4(4) 2_655 . . . ?
O2 Zn1 O1 Zn2 -173.6(4) 2_655 . . 17 ?
O2 Zn1 O1 Zn2 -173.6(4) 3_665 . . 18_545 ?
O2 Zn1 O1 Zn2 -53.6(4) 3_665 . . 17 ?
O2 Zn1 O1 Zn2 66.3(4) 3_665 . . 16_655 ?
O2 Zn1 O1 Zn2 66.4(4) 2_655 . . 18_545 ?
O2 Zn1 O1 Zn2 -173.7(4) . . . 16_655 ?
O2 Zn1 O1 Zn2 126.4(4) . . . 3_665 ?
O2 Zn1 O1 Zn2 -113.6(4) 3_665 . . . ?
O2 Zn1 O1 Zn2 6.4(4) 3_665 . . 3_665 ?
O2 Zn1 O1 Zn2 126.4(4) 3_665 . . 2_655 ?
O2 Zn1 O1 Zn2 66.4(4) . . . 17 ?
O2 Zn1 O1 Zn2 -53.6(4) . . . 18_545 ?
O2 Zn1 O1 Zn2 6.4(4) . . . . ?
O2 C1 C2 C3 177.1(13) . . . . ?
O2 C1 C2 C7 -4.0(17) . . . . ?
O2A C1 C2 C3A 16.5(17) . . . . ?
O2A C1 C2 C7A -162.3(13) . . . . ?
O3 C1 C2 C3 -4.5(14) . . . . ?
O3 C1 C2 C7 174.3(11) . . . . ?
O3A C1 C2 C3A -176.5(14) . . . . ?
O3A C1 C2 C7A 4.7(15) . . . . ?
C1 C2 C3 C4 -179.0(14) . . . . ?
C1 C2 C3A C4A 179.2(16) . . . . ?
C1 C2 C7 C6 177.0(12) . . . . ?
C1 C2 C7A C6A -179.3(17) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C2 C3A C4A C5 2(3) . . . . ?
C3 C2 C7 C6 -4(2) . . . . ?
C3 C4 C5 C6 3(3) . . . . ?
C3 C4 C5 C8 179.2(16) . . . . ?
C3A C2 C7A C6A 2(3) . . . . ?
C3A C4A C5 C6A -1(3) . . . . ?
C3A C4A C5 C8 178.8(15) . . . . ?
C4 C5 C6 C7 -5(2) . . . . ?
C4 C5 C8 F1 -2.3(19) . . . . ?
C4 C5 C8 F2 151(2) . . . . ?
C4 C5 C8 F3 -97.8(19) . . . . ?
C4A C5 C6A C7A 1(3) . . . . ?
C4A C5 C8 F1 48.6(17) . . . . ?
C4A C5 C8 F2A 156.3(15) . . . . ?
C4A C5 C8 F3A -97.3(16) . . . . ?
C5 C6 C7 C2 6(2) . . . . ?
C5 C6A C7A C2 -1(3) . . . . ?
C6 C5 C8 F1 173.4(12) . . . . ?
C6 C5 C8 F2 -34(2) . . . . ?
C6 C5 C8 F3 77.9(19) . . . . ?
C6A C5 C8 F1 -131.5(14) . . . . ?
C6A C5 C8 F2A -23.8(17) . . . . ?
C6A C5 C8 F3A 82.6(17) . . . . ?
C7 C2 C3 C4 2(2) . . . . ?
C7A C2 C3A C4A -2(3) . . . . ?
C8 C5 C6 C7 178.9(14) . . . . ?
C8 C5 C6A C7A -178.9(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
