# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_BIF-109Zn-left
_database_code_depnum_ccdc_archive 'CCDC 2062128'
loop_
_audit_author_name
_audit_author_address
'Hai-Xia Zhang'
;FJIRSM
China
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2021-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H76 B4 N24 O7 Zn4 [+solvent]'
_chemical_formula_sum            'C98 H76 B4 N24 O7 Zn4 [+solvent]'
_chemical_formula_weight         2006.62
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O B Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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'
B B 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
'y, x, -z'

_cell_length_a                   22.9548(3)
_cell_length_b                   22.9548(3)
_cell_length_c                   43.2545(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     19738.3(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    22585
_cell_measurement_temperature    108.32(10)
_cell_measurement_theta_max      53.0390
_cell_measurement_theta_min      2.1250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.92200
_exptl_absorpt_correction_T_min  0.82406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6168
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            71564
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        52.047
_diffrn_reflns_theta_max         52.047
_diffrn_reflns_theta_min         2.127
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      108.32(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  32.08   0.38    0.91    --   59.21 -33.00 126.00  116
  2  ω     60.00 124.22   0.38    0.91    --   59.21 155.00 124.00  169
  3  ω    -14.00  44.14   0.38    0.91    --   59.21 -40.00  82.00  153
  4  ω    -20.00  28.26   0.38    0.23    --   -1.25  90.00  75.00  127
  5  ω    -32.00  -6.92   0.38    0.23    --   -1.25 -43.00 167.00   66
  6  ω    -38.00   7.22   0.38    0.91    --  -61.71  38.00 -30.00  119
  7  ω    -13.00  13.22   0.38    0.91    --  -61.71  19.00 -90.00   69
  8  ω    -17.00   9.22   0.38    0.91    --  -61.71  19.00  60.00   69
  9  ω    -26.00   2.12   0.38    0.91    --  -61.71  19.00-120.00   74
 10  ω   -121.00 -89.08   0.38    0.91    --  -61.71 -99.00 -90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0338305000
_diffrn_orient_matrix_UB_12      -0.0168305000
_diffrn_orient_matrix_UB_13      -0.0267810000
_diffrn_orient_matrix_UB_21      0.0323100000
_diffrn_orient_matrix_UB_22      -0.0324360000
_diffrn_orient_matrix_UB_23      -0.0086476000
_diffrn_orient_matrix_UB_31      -0.0484923000
_diffrn_orient_matrix_UB_32      -0.0565530000
_diffrn_orient_matrix_UB_33      0.0128801000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    0.944
_reflns_Friedel_fraction_max     0.944
_reflns_number_gt                13475
_reflns_number_total             22439
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     51.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 4032 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1066
_refine_ls_number_reflns         21826
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0779
_refine_ls_restrained_S_all      1.053
_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)+(0.1486P)²+1.2496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2243
_refine_ls_wR_factor_ref         0.2498
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C2-C1
 2.1 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N16, C64, C65, C66, C67, C68, C69
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N2, C7, C6, C5, C4, C3, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5.a Riding coordinates:
 O7(H7A,H7B), O1(H1A,H1B)
5.b Ternary CH refined with riding coordinates:
 B02V(H02V), B031(H031), B034(H034), B03E(H03E)
5.c Aromatic/amide H refined with riding coordinates:
 C53(H53), C51(H51), C50(H50), C54(H54), C77(H77), C63(H63), C34(H34),
 C31(H31), C32(H32), C33(H33), C56(H56), C19(H19), C18(H18), C17(H17), C20(H20),
  C70(H70), C15(H15), C91(H91), C36(H36), C1(H1), C87(H87), C86(H86), C89(H89),
 C88(H88), C84(H84), C45(H45), C44(H44), C48(H48), C47(H47), C29(H29), C8(H8),
 C93(H93), C96(H96), C95(H95), C94(H94), C22(H22), C41(H41), C40(H40), C39(H39),
  C38(H38), C72(H72), C73(H73), C74(H74), C75(H75), C79(H79), C80(H80),
 C81(H81), C82(H82), C61(H61), C60(H60), C59(H59), C58(H58), C6(H6), C5(H5),
 C4(H4), C3(H3), C12(H12), C11(H11), C10(H10), C13(H13), C25(H25), C24(H24),
 C27(H27), C26(H26), C66(H66), C67(H67), C68(H68), C65(H65)
5.d Fitted hexagon refined as free rotating group:
 C53(C52,C51,C50,C49,C54), C34(C35,C30,C31,C32,C33), C19(C18,C17,C16,C21,C20),
 C87(C86,C85,C90,C89,C88), C45(C44,C43,C48,C47,C46), C93(C92,C97,C96,C95,C94),
 C37(C02P,C41,C40,C39,C38), C72(C73,C74,C75,C76,C71), C79(C80,C81,C82,C83,C78),
 C61(C60,C59,C58,C57,C62), C2(C7,C6,C5,C4,C3), C12(C11,C10,C9,C14,C13), C25(C24,
 C23,C28,C27,C26), C66(C67,C68,C69,C64,C65)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn3 Zn 0.53819(7) 0.17312(6) 0.29385(3) 0.1031(4) Uani 1 1 d . . . . .
Zn1 Zn 0.17462(6) 0.54606(7) 0.20820(3) 0.1078(4) Uani 1 1 d . . . . .
Zn03 Zn 0.74080(8) 0.08430(7) 0.41512(3) 0.1184(5) Uani 1 1 d . . . . .
Zn2 Zn -0.09554(10) 0.65105(12) 0.24435(3) 0.1662(8) Uani 1 1 d . . . . .
O5 O 0.5415(4) 0.2570(3) 0.28308(13) 0.1022(18) Uani 1 1 d . . . . .
N14 N 0.7304(4) 0.1997(3) 0.30081(16) 0.097(2) Uani 1 1 d . . . . .
O2 O 0.2522(3) 0.5349(4) 0.21421(18) 0.118(2) Uani 1 1 d . . . . .
N16 N 0.7841(4) 0.1138(4) 0.3723(2) 0.111(2) Uani 1 1 d . U . . .
N15 N 0.7975(4) 0.1533(4) 0.3250(2) 0.113(2) Uani 1 1 d . . . . .
N23 N 0.3779(4) -0.1051(3) 0.28393(16) 0.0975(19) Uani 1 1 d . . . . .
N6 N 0.1785(4) 0.6292(4) 0.22529(16) 0.106(2) Uani 1 1 d . . . . .
O3 O 0.2196(4) 0.4979(4) 0.26190(18) 0.129(2) Uani 1 1 d . . . . .
N13 N 0.6352(4) 0.2003(4) 0.30354(17) 0.102(2) Uani 1 1 d . . . . .
N2 N 0.1021(6) 0.7774(6) 0.22108(19) 0.136(3) Uani 1 1 d . U . . .
N17 N 0.7524(4) 0.1205(4) 0.27102(17) 0.102(2) Uani 1 1 d . . . . .
N9 N -0.1776(4) 0.3763(4) 0.17150(15) 0.111(2) Uani 1 1 d . . . . .
N24 N 0.3563(4) -0.1367(3) 0.33174(19) 0.106(2) Uani 1 1 d . . . . .
N5 N 0.1766(4) 0.7253(4) 0.22425(15) 0.113(2) Uani 1 1 d . . . . .
N3 N 0.1760(5) 0.7877(4) 0.17777(18) 0.121(3) Uani 1 1 d . . . . .
N1 N -0.0078(5) 0.7297(7) 0.2343(2) 0.155(4) Uani 1 1 d . U . . .
C53 C 0.4292(2) 0.3137(3) 0.25691(13) 0.100(2) Uani 1 1 d . . . . .
H53 H 0.390192 0.272681 0.253683 0.120 Uiso 1 1 calc R . . . .
C52 C 0.4874(3) 0.3154(2) 0.26714(12) 0.092(2) Uani 1 1 d G . . . .
C51 C 0.5456(2) 0.3767(3) 0.27196(12) 0.099(2) Uani 1 1 d G . . . .
H51 H 0.584579 0.377847 0.278805 0.119 Uiso 1 1 calc R . . . .
C50 C 0.5457(3) 0.4365(2) 0.26654(15) 0.117(3) Uani 1 1 d G . . . .
H50 H 0.584667 0.477511 0.269759 0.140 Uiso 1 1 calc R . . . .
C49 C 0.4875(4) 0.4348(3) 0.25630(16) 0.118(3) Uani 1 1 d G . . . .
C54 C 0.4292(3) 0.3734(4) 0.25149(14) 0.113(3) Uani 1 1 d G . . . .
H54 H 0.390280 0.372347 0.244637 0.136 Uiso 1 1 calc R . . . .
N21 N 0.4627(5) -0.1131(4) 0.24903(18) 0.110(2) Uani 1 1 d . . . . .
O6 O 0.4377(4) 0.1965(4) 0.26589(19) 0.132(2) Uani 1 1 d . . . . .
N22 N 0.5587(5) -0.1186(5) 0.24896(19) 0.122(3) Uani 1 1 d . . . . .
N19 N 0.5067(4) 0.0984(4) 0.26327(18) 0.105(2) Uani 1 1 d . . . . .
N18 N 0.7047(4) 0.0161(4) 0.25037(19) 0.105(2) Uani 1 1 d . . . . .
N10 N -0.1392(3) 0.3886(5) 0.21951(16) 0.117(3) Uani 1 1 d . . . . .
C42 C 0.2579(5) 0.5139(5) 0.2392(3) 0.106(3) Uani 1 1 d . . . . .
N11 N -0.0778(4) 0.4782(7) 0.25799(17) 0.134(4) Uani 1 1 d . . . . .
C77 C 0.4779(5) 0.0355(4) 0.2714(2) 0.098(2) Uani 1 1 d . . . . .
H77 H 0.474947 0.022006 0.291860 0.117 Uiso 1 1 calc R . . . .
N20 N 0.4527(4) -0.0085(4) 0.2479(2) 0.113(2) Uani 1 1 d . . . . .
C55 C 0.4852(6) 0.2516(5) 0.27148(19) 0.096(2) Uani 1 1 d . . . . .
C63 C 0.7586(5) 0.1309(4) 0.3513(2) 0.093(2) Uani 1 1 d . . . . .
H63 H 0.717274 0.128737 0.353259 0.112 Uiso 1 1 calc R . . . .
N8 N -0.0198(5) 0.4228(6) 0.2358(2) 0.129(3) Uani 1 1 d . . . . .
C34 C -0.2506(3) 0.3504(3) 0.24633(10) 0.103(3) Uani 1 1 d . . . . .
H34 H -0.234799 0.355183 0.266494 0.124 Uiso 1 1 calc R . . . .
C35 C -0.2067(2) 0.3654(3) 0.22160(12) 0.111(3) Uani 1 1 d G . . . .
C30 C -0.2304(2) 0.3583(3) 0.19147(11) 0.082(2) Uani 1 1 d G . . . .
C31 C -0.2980(3) 0.3362(3) 0.18606(12) 0.105(3) Uani 1 1 d G . . . .
H31 H -0.313809 0.331459 0.165903 0.126 Uiso 1 1 calc R . . . .
C32 C -0.3419(2) 0.3212(3) 0.21079(16) 0.119(3) Uani 1 1 d G . . . .
H32 H -0.387121 0.306410 0.207177 0.143 Uiso 1 1 calc R . . . .
C33 C -0.3182(3) 0.3283(3) 0.24093(13) 0.115(3) Uani 1 1 d G . . . .
H33 H -0.347617 0.318271 0.257473 0.138 Uiso 1 1 calc R . . . .
N4 N 0.1509(5) 0.7742(6) 0.12664(18) 0.140(3) Uani 1 1 d . . . . .
C56 C 0.6670(5) 0.1706(4) 0.2937(2) 0.103(3) Uani 1 1 d . . . . .
H56 H 0.645776 0.131061 0.282257 0.124 Uiso 1 1 calc R . . . .
C19 C 0.1990(3) 0.7219(3) 0.30972(10) 0.117(3) Uani 1 1 d . . . . .
H19 H 0.202787 0.744782 0.328020 0.141 Uiso 1 1 calc R . . . .
C18 C 0.2016(3) 0.6626(4) 0.31032(10) 0.118(3) Uani 1 1 d G . . . .
H18 H 0.207018 0.645914 0.329015 0.142 Uiso 1 1 calc R . . . .
C17 C 0.1960(3) 0.6284(3) 0.28298(14) 0.103(3) Uani 1 1 d G . . . .
H17 H 0.197648 0.588761 0.283376 0.123 Uiso 1 1 calc R . . . .
C16 C 0.1878(3) 0.6534(3) 0.25504(10) 0.092(2) Uani 1 1 d G . . . .
C21 C 0.1853(3) 0.7126(3) 0.25444(10) 0.116(3) Uani 1 1 d G . . . .
C20 C 0.1909(3) 0.7469(3) 0.28178(13) 0.102(3) Uani 1 1 d G . . . .
H20 H 0.189185 0.786498 0.281384 0.123 Uiso 1 1 calc R . . . .
C70 C 0.7305(5) 0.0570(6) 0.2757(2) 0.111(3) Uani 1 1 d . . . . .
H70 H 0.732087 0.040357 0.295127 0.133 Uiso 1 1 calc R . . . .
C15 C 0.1710(6) 0.6728(6) 0.20951(18) 0.124(4) Uani 1 1 d . . . . .
H15 H 0.162011 0.667229 0.188421 0.149 Uiso 1 1 calc R . . . .
C91 C 0.3929(5) -0.1293(4) 0.3083(2) 0.097(2) Uani 1 1 d . . . . .
H91 H 0.426970 -0.139980 0.308325 0.116 Uiso 1 1 calc R . . . .
C36 C 0.0361(4) 0.4797(6) 0.2298(2) 0.117(3) Uani 1 1 d . . . . .
H36 H 0.041315 0.522092 0.233002 0.141 Uiso 1 1 calc R . . . .
C1 C 0.0451(7) 0.7210(5) 0.22843(18) 0.140(5) Uani 1 1 d D . . . .
H1 H 0.042257 0.679200 0.229390 0.168 Uiso 1 1 calc R . . . .
C87 C 0.4452(4) -0.2999(3) 0.23356(15) 0.120(3) Uani 1 1 d . . . . .
H87 H 0.444574 -0.340103 0.229871 0.144 Uiso 1 1 calc R . . . .
C86 C 0.5059(3) -0.2411(4) 0.23851(15) 0.127(3) Uani 1 1 d G . . . .
H86 H 0.546020 -0.241904 0.238133 0.152 Uiso 1 1 calc R . . . .
C85 C 0.5068(3) -0.1810(3) 0.24401(14) 0.105(3) Uani 1 1 d G . . . .
C90 C 0.4469(4) -0.1797(2) 0.24457(14) 0.112(3) Uani 1 1 d G . . . .
C89 C 0.3861(3) -0.2386(3) 0.23962(16) 0.117(3) Uani 1 1 d G . . . .
H89 H 0.346043 -0.237711 0.239988 0.141 Uiso 1 1 calc R . . . .
C88 C 0.3853(3) -0.2986(3) 0.23411(16) 0.148(4) Uani 1 1 d G . . . .
H88 H 0.344584 -0.338006 0.230799 0.178 Uiso 1 1 calc R . . . .
C84 C 0.5289(7) -0.0802(6) 0.2506(3) 0.127(4) Uani 1 1 d . . . . .
H84 H 0.553625 -0.033646 0.252717 0.153 Uiso 1 1 calc R . . . .
N7 N 0.0840(4) 0.4691(5) 0.21867(19) 0.118(3) Uani 1 1 d . . . . .
C45 C 0.4216(3) 0.5181(3) 0.22111(17) 0.133(4) Uani 1 1 d . . . . .
H45 H 0.450457 0.527990 0.204341 0.160 Uiso 1 1 calc R . . . .
C44 C 0.3636(4) 0.5223(3) 0.21812(12) 0.121(3) Uani 1 1 d G . . . .
H44 H 0.353529 0.535025 0.199351 0.145 Uiso 1 1 calc R . . . .
C43 C 0.3205(3) 0.5074(3) 0.24317(15) 0.108(3) Uani 1 1 d G . . . .
C48 C 0.3355(3) 0.4884(3) 0.27122(13) 0.110(3) Uani 1 1 d G . . . .
H48 H 0.306625 0.478435 0.287988 0.132 Uiso 1 1 calc R . . . .
C47 C 0.3935(4) 0.4842(3) 0.27421(16) 0.133(4) Uani 1 1 d G . . . .
H47 H 0.403552 0.471400 0.292978 0.159 Uiso 1 1 calc R . . . .
C46 C 0.4366(3) 0.4990(4) 0.2492(2) 0.124(4) Uani 1 1 d G . . . .
O4 O 0.4933(5) 0.4956(4) 0.2525(2) 0.156(4) Uani 1 1 d . . . . .
C29 C -0.1244(4) 0.3961(6) 0.1898(2) 0.126(4) Uani 1 1 d . . . . .
H29 H -0.080777 0.413552 0.182344 0.152 Uiso 1 1 calc R . . . .
N12 N -0.0813(6) 0.5741(6) 0.25892(19) 0.154(4) Uani 1 1 d . . . . .
C8 C 0.1313(7) 0.7731(8) 0.1556(2) 0.172(6) Uani 1 1 d . . . . .
H8 H 0.087429 0.762327 0.160105 0.206 Uiso 1 1 calc R . . . .
C93 C 0.2654(5) -0.1059(4) 0.33799(16) 0.153(5) Uani 1 1 d . . . . .
H93 H 0.255722 -0.119013 0.358570 0.183 Uiso 1 1 calc R . . . .
C92 C 0.3161(4) -0.1111(3) 0.32283(16) 0.114(3) Uani 1 1 d G . . . .
C97 C 0.3306(4) -0.0916(3) 0.29208(16) 0.104(3) Uani 1 1 d G . . . .
C96 C 0.2945(5) -0.0669(4) 0.27649(15) 0.142(4) Uani 1 1 d G . . . .
H96 H 0.304225 -0.053807 0.255915 0.170 Uiso 1 1 calc R . . . .
C95 C 0.2439(5) -0.0617(5) 0.2917(2) 0.170(5) Uani 1 1 d G . . . .
H95 H 0.219745 -0.045178 0.281223 0.204 Uiso 1 1 calc R . . . .
C94 C 0.2294(4) -0.0812(5) 0.3224(2) 0.181(6) Uani 1 1 d G . . . .
H94 H 0.195492 -0.077780 0.332550 0.217 Uiso 1 1 calc R . . . .
O7 O 0.8057(6) 0.1219(6) 0.4492(3) 0.225(6) Uani 1 1 d . . . . .
H7A H 0.848316 0.146265 0.448633 0.337 Uiso 1 1 d R . . . .
H7B H 0.796356 0.116585 0.468433 0.337 Uiso 1 1 d R . . . .
C22 C -0.0975(6) 0.5171(8) 0.24474(19) 0.143(5) Uani 1 1 d . . . . .
H22 H -0.121547 0.505061 0.226313 0.172 Uiso 1 1 calc R . . . .
C37 C 0.0566(4) 0.4025(4) 0.2165(2) 0.141(4) Uani 1 1 d . . . . .
C02P C -0.0091(4) 0.3726(6) 0.2274(2) 0.164(6) Uani 1 1 d G . . . .
C41 C -0.0489(4) 0.3030(6) 0.2280(3) 0.215(8) Uani 1 1 d G . . . .
H41 H -0.092857 0.282964 0.235252 0.258 Uiso 1 1 calc R . . . .
C40 C -0.0230(7) 0.2631(4) 0.2176(3) 0.230(10) Uani 1 1 d G . . . .
H40 H -0.049624 0.216526 0.217981 0.276 Uiso 1 1 calc R . . . .
C39 C 0.0427(8) 0.2930(6) 0.2067(3) 0.305(16) Uani 1 1 d G . . . .
H39 H 0.060017 0.266382 0.199796 0.366 Uiso 1 1 calc R . . . .
C38 C 0.0825(5) 0.3627(6) 0.2062(3) 0.200(7) Uani 1 1 d G . . . .
H38 H 0.126425 0.382678 0.198881 0.240 Uiso 1 1 calc R . . . .
B02V B -0.0904(6) 0.4099(8) 0.2467(3) 0.115(4) Uani 1 1 d . . . . .
H02V H -0.108397 0.376396 0.263358 0.138 Uiso 1 1 calc R . . . .
B031 B 0.7842(6) 0.1766(6) 0.2944(3) 0.111(4) Uani 1 1 d . . . . .
H031 H 0.825849 0.214100 0.286191 0.133 Uiso 1 1 calc R . . . .
C72 C 0.6937(4) 0.0491(3) 0.19555(17) 0.154(5) Uani 1 1 d . . . . .
H72 H 0.672048 0.005706 0.187570 0.185 Uiso 1 1 calc R . . . .
C73 C 0.7092(5) 0.1035(4) 0.17631(14) 0.141(4) Uani 1 1 d G . . . .
H73 H 0.697938 0.096431 0.155454 0.169 Uiso 1 1 calc R . . . .
C74 C 0.7415(4) 0.1684(3) 0.18824(18) 0.167(5) Uani 1 1 d G . . . .
H74 H 0.751910 0.204796 0.175363 0.200 Uiso 1 1 calc R . . . .
C75 C 0.7584(4) 0.1790(3) 0.21941(19) 0.135(4) Uani 1 1 d G . . . .
H75 H 0.779993 0.222438 0.227387 0.162 Uiso 1 1 calc R . . . .
C76 C 0.7428(3) 0.1246(3) 0.23865(13) 0.110(3) Uani 1 1 d G . . . .
C71 C 0.7105(4) 0.0597(3) 0.22672(16) 0.115(3) Uani 1 1 d G . . . .
B034 B 0.4155(7) -0.0876(5) 0.2510(2) 0.106(3) Uani 1 1 d . . . . .
H034 H 0.381910 -0.107853 0.234481 0.128 Uiso 1 1 calc R . . . .
C79 C 0.4374(4) 0.0118(3) 0.19131(17) 0.138(4) Uani 1 1 d . . . . .
H79 H 0.415816 -0.033005 0.185187 0.166 Uiso 1 1 calc R . . . .
C80 C 0.4479(5) 0.0617(4) 0.17010(14) 0.154(5) Uani 1 1 d G . . . .
H80 H 0.433426 0.050175 0.149784 0.184 Uiso 1 1 calc R . . . .
C81 C 0.4802(6) 0.1287(4) 0.17925(17) 0.192(7) Uani 1 1 d G . . . .
H81 H 0.487260 0.162020 0.165059 0.230 Uiso 1 1 calc R . . . .
C82 C 0.5019(5) 0.1459(3) 0.20961(19) 0.176(6) Uani 1 1 d G . . . .
H82 H 0.523485 0.190685 0.215737 0.211 Uiso 1 1 calc R . . . .
C83 C 0.4914(4) 0.0960(3) 0.23083(14) 0.122(3) Uani 1 1 d G . . . .
C78 C 0.4591(4) 0.0290(3) 0.22167(16) 0.122(3) Uani 1 1 d G . . . .
C61 C 0.7983(3) 0.3036(4) 0.33311(19) 0.139(4) Uani 1 1 d . . . . .
H61 H 0.839342 0.304816 0.331741 0.166 Uiso 1 1 calc R . . . .
C60 C 0.7926(4) 0.3506(4) 0.35112(18) 0.151(4) Uani 1 1 d G . . . .
H60 H 0.829749 0.383317 0.361795 0.181 Uiso 1 1 calc R . . . .
C59 C 0.7312(5) 0.3487(4) 0.35317(17) 0.206(8) Uani 1 1 d G . . . .
H59 H 0.727370 0.380210 0.365222 0.248 Uiso 1 1 calc R . . . .
C58 C 0.6756(4) 0.2998(4) 0.33722(18) 0.128(3) Uani 1 1 d G . . . .
H58 H 0.634583 0.298601 0.338594 0.154 Uiso 1 1 calc R . . . .
C57 C 0.6814(3) 0.2528(3) 0.31921(13) 0.100(3) Uani 1 1 d G . . . .
C62 C 0.7427(4) 0.2547(3) 0.31716(14) 0.101(3) Uani 1 1 d G . . . .
B03E B 0.1695(10) 0.7840(7) 0.2124(3) 0.152(7) Uani 1 1 d . . . . .
H03E H 0.205704 0.825788 0.221187 0.182 Uiso 1 1 calc R . . . .
C2 C 0.0187(7) 0.7963(6) 0.2279(3) 0.220(6) Uani 1 1 d D U . . .
C7 C 0.0876(7) 0.8277(8) 0.2227(4) 0.228(6) Uani 1 1 d G U . . .
C6 C 0.1238(7) 0.8961(8) 0.2162(4) 0.270(7) Uani 1 1 d G U . . .
H6 H 0.169884 0.917128 0.212761 0.324 Uiso 1 1 calc R . . . .
C5 C 0.0910(10) 0.9332(6) 0.2149(4) 0.321(8) Uani 1 1 d G U . . .
H5 H 0.115196 0.978968 0.210515 0.386 Uiso 1 1 calc R . . . .
C4 C 0.0221(10) 0.9018(8) 0.2201(4) 0.329(9) Uani 1 1 d G U . . .
H4 H 0.000172 0.926597 0.219159 0.395 Uiso 1 1 calc R . . . .
C3 C -0.0141(7) 0.8334(8) 0.2266(4) 0.295(8) Uani 1 1 d G U . . .
H3 H -0.060166 0.812385 0.230049 0.354 Uiso 1 1 calc R . . . .
O1 O -0.1380(8) 0.6821(9) 0.2761(3) 0.323(11) Uani 1 1 d . . . . .
H1A H -0.162125 0.699886 0.272465 0.484 Uiso 1 1 d R . . . .
H1B H -0.136425 0.680906 0.295725 0.484 Uiso 1 1 d R . . . .
C12 C 0.3412(5) 0.8177(6) 0.1508(4) 0.222(9) Uani 1 1 d . . . . .
H12 H 0.382956 0.825324 0.157525 0.266 Uiso 1 1 calc R . . . .
C11 C 0.3256(6) 0.8091(6) 0.1195(3) 0.204(8) Uani 1 1 d G . . . .
H11 H 0.356818 0.810990 0.105256 0.245 Uiso 1 1 calc R . . . .
C10 C 0.2632(7) 0.7977(6) 0.10946(17) 0.254(12) Uani 1 1 d G . . . .
H10 H 0.252696 0.791910 0.088510 0.304 Uiso 1 1 calc R . . . .
C9 C 0.2164(5) 0.7948(6) 0.13075(18) 0.160(5) Uani 1 1 d G . . . .
C14 C 0.2321(5) 0.8034(6) 0.16206(16) 0.155(5) Uani 1 1 d G . . . .
C13 C 0.2945(6) 0.8148(5) 0.1721(2) 0.188(7) Uani 1 1 d G . . . .
H13 H 0.304970 0.820580 0.193048 0.226 Uiso 1 1 calc R . . . .
C25 C 0.0269(4) 0.5464(7) 0.32832(17) 0.257(15) Uani 1 1 d . . . . .
H25 H 0.050055 0.536885 0.343290 0.308 Uiso 1 1 calc R . . . .
C24 C -0.0088(4) 0.4995(6) 0.3054(2) 0.193(7) Uani 1 1 d G . . . .
H24 H -0.009489 0.458593 0.305016 0.231 Uiso 1 1 calc R . . . .
C23 C -0.0434(3) 0.5136(5) 0.28301(15) 0.148(5) Uani 1 1 d G . . . .
C28 C -0.0423(3) 0.5747(6) 0.28357(14) 0.145(5) Uani 1 1 d G . . . .
C27 C -0.0067(4) 0.6216(5) 0.30650(19) 0.202(8) Uani 1 1 d G . . . .
H27 H -0.005965 0.662439 0.306872 0.242 Uiso 1 1 calc R . . . .
C26 C 0.0279(4) 0.6074(6) 0.32888(15) 0.220(12) Uani 1 1 d G . . . .
H26 H 0.051817 0.638809 0.344218 0.263 Uiso 1 1 calc R . . . .
C66 C 0.9587(7) 0.1421(11) 0.3595(3) 0.38(2) Uani 1 1 d . U . . .
H66 H 0.993439 0.138547 0.368731 0.458 Uiso 1 1 calc R . . . .
C67 C 0.9649(6) 0.1642(10) 0.3291(3) 0.333(15) Uani 1 1 d G U . . .
H67 H 1.003846 0.175417 0.318021 0.399 Uiso 1 1 calc R . . . .
C68 C 0.9130(7) 0.1694(9) 0.3154(2) 0.277(12) Uani 1 1 d G U . . .
H68 H 0.917214 0.184200 0.295063 0.333 Uiso 1 1 calc R . . . .
C69 C 0.8549(5) 0.1526(7) 0.3320(2) 0.183(6) Uani 1 1 d G U . . .
C64 C 0.8487(5) 0.1305(7) 0.3624(2) 0.185(6) Uani 1 1 d G U . . .
C65 C 0.9006(7) 0.1252(10) 0.3762(2) 0.279(12) Uani 1 1 d G U . . .
H65 H 0.896398 0.110460 0.396484 0.335 Uiso 1 1 calc R . . . .


_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
Zn3 O5 1.946(6) . ?
Zn3 N13 2.034(8) . ?
Zn3 N24 2.016(8) 4 ?
Zn3 N19 1.994(8) . ?
Zn1 O2 1.939(7) . ?
Zn1 N6 2.006(9) . ?
Zn1 N9 2.012(7) 5 ?
Zn1 N7 1.995(7) . ?
Zn03 N16 2.052(9) . ?
Zn03 N22 1.977(10) 4 ?
Zn03 N18 1.997(7) 4 ?
Zn03 O7 1.964(9) . ?
Zn2 N1 1.967(12) . ?
Zn2 N4 1.966(9) 5 ?
Zn2 N12 2.050(12) . ?
Zn2 O1 2.011(11) . ?
O5 C55 1.333(11) . ?
N14 C56 1.300(11) . ?
N14 B031 1.592(14) . ?
N14 C62 1.348(9) . ?
O2 C42 1.219(12) . ?
N16 C63 1.242(11) . ?
N16 C64 1.399(11) . ?
N15 C63 1.379(12) . ?
N15 B031 1.513(14) . ?
N15 C69 1.359(10) . ?
N23 C91 1.313(11) . ?
N23 C97 1.318(10) . ?
N23 B034 1.610(13) . ?
N6 C16 1.375(8) . ?
N6 C15 1.293(13) . ?
O3 C42 1.244(12) . ?
N13 C56 1.293(11) . ?
N13 C57 1.327(9) . ?
N2 C1 1.340(14) . ?
N2 B03E 1.52(2) . ?
N2 C7 1.353(14) . ?
N17 C70 1.298(12) . ?
N17 B031 1.508(15) . ?
N17 C76 1.428(9) . ?
N9 C30 1.372(8) . ?
N9 C29 1.332(11) . ?
N24 C91 1.274(11) . ?
N24 C92 1.376(10) . ?
N5 C21 1.374(7) . ?
N5 C15 1.311(13) . ?
N5 B03E 1.524(17) . ?
N3 C8 1.320(14) . ?
N3 B03E 1.501(14) . ?
N3 C14 1.337(12) . ?
N1 C1 1.349(15) . ?
N1 C2 1.363(15) . ?
C53 C52 1.3900 . ?
C53 C54 1.3900 . ?
C52 C51 1.3900 . ?
C52 C55 1.452(11) . ?
C51 C50 1.3900 . ?
C50 C49 1.3900 . ?
C49 C54 1.3900 . ?
C49 O4 1.343(8) . ?
N21 C90 1.397(9) . ?
N21 C84 1.317(14) . ?
N21 B034 1.470(15) . ?
O6 C55 1.212(11) . ?
N22 C85 1.345(10) . ?
N22 C84 1.361(15) . ?
N19 C77 1.300(10) . ?
N19 C83 1.441(9) . ?
N18 C70 1.372(12) . ?
N18 C71 1.391(9) . ?
N10 C35 1.367(8) . ?
N10 C29 1.318(11) . ?
N10 B02V 1.528(15) . ?
C42 C43 1.525(11) . ?
N11 C22 1.318(18) . ?
N11 B02V 1.526(17) . ?
N11 C23 1.346(12) . ?
C77 N20 1.341(11) . ?
N20 B034 1.578(13) . ?
N20 C78 1.388(10) . ?
N8 C36 1.321(13) . ?
N8 C02P 1.341(14) . ?
N8 B02V 1.566(15) . ?
C34 C35 1.3900 . ?
C34 C33 1.3900 . ?
C35 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
N4 C8 1.326(13) . ?
N4 C9 1.344(13) . ?
C19 C18 1.3900 . ?
C19 C20 1.3900 . ?
C18 C17 1.3900 . ?
C17 C16 1.3900 . ?
C16 C21 1.3900 . ?
C21 C20 1.3900 . ?
C36 N7 1.329(14) . ?
C87 C86 1.3900 . ?
C87 C88 1.3900 . ?
C86 C85 1.3900 . ?
C85 C90 1.3900 . ?
C90 C89 1.3900 . ?
C89 C88 1.3900 . ?
N7 C37 1.334(12) . ?
C45 C44 1.3900 . ?
C45 C46 1.3900 . ?
C44 C43 1.3900 . ?
C43 C48 1.3900 . ?
C48 C47 1.3900 . ?
C47 C46 1.3900 . ?
C46 O4 1.350(9) . ?
N12 C22 1.318(17) . ?
N12 C28 1.387(11) . ?
C93 C92 1.3900 . ?
C93 C94 1.3900 . ?
C92 C97 1.3900 . ?
C97 C96 1.3900 . ?
C96 C95 1.3900 . ?
C95 C94 1.3900 . ?
C37 C02P 1.3900 . ?
C37 C38 1.3900 . ?
C02P C41 1.3900 . ?
C41 C40 1.3900 . ?
C40 C39 1.3900 . ?
C39 C38 1.3900 . ?
C72 C73 1.3900 . ?
C72 C71 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C76 C71 1.3900 . ?
C79 C80 1.3900 . ?
C79 C78 1.3900 . ?
C80 C81 1.3900 . ?
C81 C82 1.3900 . ?
C82 C83 1.3900 . ?
C83 C78 1.3900 . ?
C61 C60 1.3900 . ?
C61 C62 1.3900 . ?
C60 C59 1.3900 . ?
C59 C58 1.3900 . ?
C58 C57 1.3900 . ?
C57 C62 1.3900 . ?
C2 C7 1.3900 . ?
C2 C3 1.3900 . ?
C7 C6 1.3900 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C12 C11 1.3900 . ?
C12 C13 1.3900 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C9 C14 1.3900 . ?
C14 C13 1.3900 . ?
C25 C24 1.3900 . ?
C25 C26 1.3900 . ?
C24 C23 1.3900 . ?
C23 C28 1.3900 . ?
C28 C27 1.3900 . ?
C27 C26 1.3900 . ?
C66 C67 1.3900 . ?
C66 C65 1.3900 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C69 C64 1.3900 . ?
C64 C65 1.3900 . ?

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
O5 Zn3 N13 104.5(3) . . ?
O5 Zn3 N24 112.3(3) . 4 ?
O5 Zn3 N19 120.7(3) . . ?
N24 Zn3 N13 101.7(3) 4 . ?
N19 Zn3 N13 105.7(3) . . ?
N19 Zn3 N24 109.8(3) . 4 ?
O2 Zn1 N6 118.0(3) . . ?
O2 Zn1 N9 98.8(3) . 5 ?
O2 Zn1 N7 118.2(4) . . ?
N6 Zn1 N9 107.4(3) . 5 ?
N7 Zn1 N6 106.8(4) . . ?
N7 Zn1 N9 106.2(3) . 5 ?
N22 Zn03 N16 104.6(3) 4 . ?
N22 Zn03 N18 108.7(4) 4 4 ?
N18 Zn03 N16 108.4(3) 4 . ?
O7 Zn03 N16 113.5(5) . . ?
O7 Zn03 N22 109.3(5) . 4 ?
O7 Zn03 N18 112.0(5) . 4 ?
N1 Zn2 N12 109.1(5) . . ?
N1 Zn2 O1 106.3(6) . . ?
N4 Zn2 N1 108.3(4) 5 . ?
N4 Zn2 N12 109.3(5) 5 . ?
N4 Zn2 O1 109.4(6) 5 . ?
O1 Zn2 N12 114.2(7) . . ?
C55 O5 Zn3 116.2(6) . . ?
C56 N14 B031 130.1(8) . . ?
C56 N14 C62 105.1(8) . . ?
C62 N14 B031 124.7(8) . . ?
C42 O2 Zn1 117.3(7) . . ?
C63 N16 Zn03 122.4(7) . . ?
C63 N16 C64 107.0(9) . . ?
C64 N16 Zn03 129.6(7) . . ?
C63 N15 B031 130.2(8) . . ?
C69 N15 C63 105.1(9) . . ?
C69 N15 B031 124.6(9) . . ?
C91 N23 C97 107.8(8) . . ?
C91 N23 B034 126.5(9) . . ?
C97 N23 B034 125.4(8) . . ?
C16 N6 Zn1 130.8(6) . . ?
C15 N6 Zn1 125.7(6) . . ?
C15 N6 C16 103.6(8) . . ?
C56 N13 Zn3 126.2(7) . . ?
C56 N13 C57 104.0(8) . . ?
C57 N13 Zn3 129.7(7) . . ?
C1 N2 B03E 127.3(11) . . ?
C1 N2 C7 105.9(13) . . ?
C7 N2 B03E 126.8(12) . . ?
C70 N17 B031 127.0(9) . . ?
C70 N17 C76 104.0(7) . . ?
C76 N17 B031 128.9(8) . . ?
C30 N9 Zn1 131.3(5) . 5 ?
C29 N9 Zn1 124.1(6) . 5 ?
C29 N9 C30 104.5(6) . . ?
C91 N24 Zn3 124.3(7) . 4 ?
C91 N24 C92 104.9(7) . . ?
C92 N24 Zn3 130.7(7) . 4 ?
C21 N5 B03E 126.8(8) . . ?
C15 N5 C21 103.0(8) . . ?
C15 N5 B03E 130.0(8) . . ?
C8 N3 B03E 131.9(13) . . ?
C8 N3 C14 102.7(9) . . ?
C14 N3 B03E 125.2(12) . . ?
C1 N1 Zn2 119.4(10) . . ?
C1 N1 C2 101.4(9) . . ?
C2 N1 Zn2 138.8(10) . . ?
C52 C53 C54 120.0 . . ?
C53 C52 C55 117.7(6) . . ?
C51 C52 C53 120.0 . . ?
C51 C52 C55 122.2(6) . . ?
C52 C51 C50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C50 C49 C54 120.0 . . ?
O4 C49 C50 114.6(7) . . ?
O4 C49 C54 125.4(7) . . ?
C49 C54 C53 120.0 . . ?
C90 N21 B034 127.2(9) . . ?
C84 N21 C90 103.3(9) . . ?
C84 N21 B034 129.5(9) . . ?
C85 N22 Zn03 131.1(7) . 4 ?
C85 N22 C84 103.5(9) . . ?
C84 N22 Zn03 125.3(8) . 4 ?
C77 N19 Zn3 122.8(7) . . ?
C77 N19 C83 104.0(7) . . ?
C83 N19 Zn3 130.9(5) . . ?
C70 N18 Zn03 124.8(7) . 4 ?
C70 N18 C71 104.0(7) . . ?
C71 N18 Zn03 130.4(6) . 4 ?
C35 N10 B02V 125.5(7) . . ?
C29 N10 C35 106.5(7) . . ?
C29 N10 B02V 127.6(7) . . ?
O2 C42 O3 128.1(10) . . ?
O2 C42 C43 115.5(10) . . ?
O3 C42 C43 116.4(10) . . ?
C22 N11 B02V 127.3(10) . . ?
C22 N11 C23 103.7(12) . . ?
C23 N11 B02V 129.0(10) . . ?
N19 C77 N20 114.9(8) . . ?
C77 N20 B034 125.8(8) . . ?
C77 N20 C78 106.2(7) . . ?
C78 N20 B034 127.6(8) . . ?
O5 C55 C52 114.3(9) . . ?
O6 C55 O5 119.8(9) . . ?
O6 C55 C52 125.9(9) . . ?
N16 C63 N15 113.7(9) . . ?
C36 N8 C02P 106.9(10) . . ?
C36 N8 B02V 130.3(12) . . ?
C02P N8 B02V 122.3(11) . . ?
C35 C34 C33 120.0 . . ?
N10 C35 C34 133.5(5) . . ?
N10 C35 C30 106.5(5) . . ?
C34 C35 C30 120.0 . . ?
N9 C30 C35 108.7(5) . . ?
N9 C30 C31 131.3(5) . . ?
C31 C30 C35 120.0 . . ?
C30 C31 C32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C34 120.0 . . ?
C8 N4 Zn2 128.1(9) . 5 ?
C8 N4 C9 101.0(9) . . ?
C9 N4 Zn2 130.7(7) . 5 ?
N13 C56 N14 115.7(8) . . ?
C18 C19 C20 120.0 . . ?
C19 C18 C17 120.0 . . ?
C16 C17 C18 120.0 . . ?
N6 C16 C17 132.3(5) . . ?
N6 C16 C21 107.7(5) . . ?
C17 C16 C21 120.0 . . ?
N5 C21 C16 107.8(6) . . ?
N5 C21 C20 132.2(6) . . ?
C16 C21 C20 120.0 . . ?
C21 C20 C19 120.0 . . ?
N17 C70 N18 115.8(9) . . ?
N6 C15 N5 117.8(7) . . ?
N24 C91 N23 113.7(9) . . ?
N8 C36 N7 112.0(12) . . ?
N2 C1 N1 114.7(10) . . ?
C86 C87 C88 120.0 . . ?
C85 C86 C87 120.0 . . ?
N22 C85 C86 130.5(7) . . ?
N22 C85 C90 109.4(7) . . ?
C86 C85 C90 120.0 . . ?
C85 C90 N21 107.9(7) . . ?
C89 C90 N21 132.0(7) . . ?
C89 C90 C85 120.0 . . ?
C88 C89 C90 120.0 . . ?
C89 C88 C87 120.0 . . ?
N21 C84 N22 115.7(9) . . ?
C36 N7 Zn1 120.8(8) . . ?
C36 N7 C37 106.0(8) . . ?
C37 N7 Zn1 133.2(8) . . ?
C44 C45 C46 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C43 C42 118.6(7) . . ?
C44 C43 C48 120.0 . . ?
C48 C43 C42 121.4(7) . . ?
C43 C48 C47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C47 C46 C45 120.0 . . ?
O4 C46 C45 120.6(7) . . ?
O4 C46 C47 119.4(7) . . ?
C49 O4 C46 118.4(8) . . ?
N10 C29 N9 113.7(7) . . ?
C22 N12 Zn2 128.7(8) . . ?
C22 N12 C28 103.2(11) . . ?
C28 N12 Zn2 127.4(9) . . ?
N3 C8 N4 117.9(13) . . ?
C92 C93 C94 120.0 . . ?
N24 C92 C93 132.3(7) . . ?
N24 C92 C97 107.6(7) . . ?
C93 C92 C97 120.0 . . ?
N23 C97 C92 105.8(6) . . ?
N23 C97 C96 134.1(6) . . ?
C96 C97 C92 120.0 . . ?
C97 C96 C95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C95 C94 C93 120.0 . . ?
N11 C22 N12 116.7(9) . . ?
N7 C37 C02P 108.4(8) . . ?
N7 C37 C38 131.6(8) . . ?
C02P C37 C38 120.0 . . ?
N8 C02P C37 106.7(8) . . ?
N8 C02P C41 133.3(8) . . ?
C41 C02P C37 120.0 . . ?
C40 C41 C02P 120.0 . . ?
C41 C40 C39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C39 C38 C37 120.0 . . ?
N10 B02V N8 110.7(8) . . ?
N11 B02V N10 107.8(10) . . ?
N11 B02V N8 104.8(10) . . ?
N15 B031 N14 107.1(8) . . ?
N17 B031 N14 106.0(9) . . ?
N17 B031 N15 112.5(8) . . ?
C73 C72 C71 120.0 . . ?
C72 C73 C74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C74 C75 C76 120.0 . . ?
C75 C76 N17 131.9(5) . . ?
C75 C76 C71 120.0 . . ?
C71 C76 N17 108.1(5) . . ?
C72 C71 N18 132.0(6) . . ?
C76 C71 N18 107.9(6) . . ?
C76 C71 C72 120.0 . . ?
N21 B034 N23 111.2(8) . . ?
N21 B034 N20 111.7(9) . . ?
N20 B034 N23 106.0(7) . . ?
C80 C79 C78 120.0 . . ?
C81 C80 C79 120.0 . . ?
C82 C81 C80 120.0 . . ?
C81 C82 C83 120.0 . . ?
C82 C83 N19 132.3(5) . . ?
C78 C83 N19 107.7(5) . . ?
C78 C83 C82 120.0 . . ?
N20 C78 C79 133.3(6) . . ?
N20 C78 C83 106.6(6) . . ?
C83 C78 C79 120.0 . . ?
C60 C61 C62 120.0 . . ?
C61 C60 C59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C57 C58 C59 120.0 . . ?
N13 C57 C58 130.5(7) . . ?
N13 C57 C62 109.4(7) . . ?
C58 C57 C62 120.0 . . ?
N14 C62 C61 134.0(7) . . ?
N14 C62 C57 105.7(7) . . ?
C57 C62 C61 120.0 . . ?
N5 B03E N2 112.4(11) . . ?
N3 B03E N2 108.6(11) . . ?
N3 B03E N5 109.6(11) . . ?
N1 C2 C7 111.6(11) . . ?
N1 C2 C3 128.4(11) . . ?
C7 C2 C3 120.0 . . ?
N2 C7 C2 105.6(12) . . ?
N2 C7 C6 133.6(12) . . ?
C2 C7 C6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C11 C12 C13 120.0 . . ?
C12 C11 C10 120.0 . . ?
C9 C10 C11 120.0 . . ?
N4 C9 C10 129.1(8) . . ?
N4 C9 C14 110.1(7) . . ?
C14 C9 C10 120.0 . . ?
N3 C14 C9 108.1(8) . . ?
N3 C14 C13 130.9(8) . . ?
C9 C14 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C24 C25 C26 120.0 . . ?
C25 C24 C23 120.0 . . ?
N11 C23 C24 130.5(9) . . ?
N11 C23 C28 109.4(9) . . ?
C28 C23 C24 120.0 . . ?
N12 C28 C23 106.9(9) . . ?
N12 C28 C27 133.1(9) . . ?
C27 C28 C23 120.0 . . ?
C26 C27 C28 120.0 . . ?
C27 C26 C25 120.0 . . ?
C67 C66 C65 120.0 . . ?
C68 C67 C66 120.0 . . ?
C67 C68 C69 120.0 . . ?
N15 C69 C68 133.0(8) . . ?
N15 C69 C64 107.0(8) . . ?
C64 C69 C68 120.0 . . ?
C69 C64 N16 106.9(8) . . ?
C69 C64 C65 120.0 . . ?
C65 C64 N16 133.0(8) . . ?
C64 C65 C66 120.0 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.001 7177 1507 ' '
2 0.000 0.582 0.167 54 29 ' '
3 0.000 0.581 0.667 50 29 ' '
4 0.418 0.418 0.500 55 29 ' '
5 0.419 0.419 0.000 49 28 ' '
6 0.581 1.000 0.333 50 28 ' '
7 0.582 0.000 0.833 54 29 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.675
_oxdiff_exptl_absorpt_empirical_full_min 0.614
# start Validation Reply Form
_vrf_PLAT241_I                   
;
PROBLEM:  High   'MainMol' Ueq as Compared to Neighbors of        C10 Check 
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure.
;
_vrf_PLAT420_I                   
;
PROBLEM: D-H Without Acceptor       O1       --H1A      .     Please Check 
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure(as above).There is no strong Q peak near the atom as a 
receptor.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_my0121_sq
_database_code_depnum_ccdc_archive 'CCDC 2062130'
loop_
_audit_author_name
_audit_author_address
'Hai-Xia Zhang'
;FJIRSM
China
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2021-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C99 H76 B4 N24 O7 Zn4 [+splvent]'
_chemical_formula_sum            'C99 H76 B4 N24 O7 Zn4 [+splvent]'
_chemical_formula_weight         2018.63
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O B Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   23.2991(12)
_cell_length_b                   23.2991(12)
_cell_length_c                   42.6801(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     20065(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    6449
_cell_measurement_temperature    100.01(18)
_cell_measurement_theta_max      62.4100
_cell_measurement_theta_min      2.3370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.88600
_exptl_absorpt_correction_T_min  0.74732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             6204
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            50848
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.191
_diffrn_reflns_theta_min         2.422
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1734
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -15.00   1.00   17.67    --  -41.29 -57.00-180.00   94
  2  ω    -11.00  21.00   1.00   17.67    --   41.29 -77.00 -60.00   32
  3  ω    113.00 176.00   1.00   76.69    --  102.45  77.00-150.00   63
  4  ω     57.00 100.00   1.00   76.69    --  102.45-125.00 -60.00   43
  5  ω     21.00 122.00   1.00   76.69    --  102.45 -15.00-180.00  101
  6  ω    103.00 169.00   1.00   76.69    --  102.45  77.00 150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0269040000
_diffrn_orient_matrix_UB_12      -0.0530543000
_diffrn_orient_matrix_UB_13      0.0259249000
_diffrn_orient_matrix_UB_21      -0.0134019000
_diffrn_orient_matrix_UB_22      -0.0538155000
_diffrn_orient_matrix_UB_23      -0.0245936000
_diffrn_orient_matrix_UB_31      0.0701661000
_diffrn_orient_matrix_UB_32      0.0108945000
_diffrn_orient_matrix_UB_33      0.0051452000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_full    0.862
_reflns_Friedel_fraction_max     0.816
_reflns_number_gt                13225
_reflns_number_total             26379
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 3769 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1173
_refine_ls_number_reflns         23889
_refine_ls_number_restraints     296
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0815
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1481P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2219
_refine_ls_wR_factor_ref         0.2788
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained planarity
 C29, N3, C23, N4, C24, C28, C27, C26, C25
 with sigma of 0.1
3. Rigid bond restraints
 C32, C33, C34, C35, C36, C31, N6, C30, N5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(N23) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C97)
\\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C94) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 N4, C23, N3, C29, C28, C27, C26, C25, C24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C45, C46, C47, C48, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N6, C31, C32, C33, C34, C35, C36, N5, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N24, C94, C99, C98, C97, C96, C95
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C78, C77, C76, C74, C75
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6.a Rotating group:
 O7(H7A,H7B), O6(H6A,H6B)
6.b Ternary CH refined with riding coordinates:
 B3(H3A), B4(H4A), B1(H1), B2(H2)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C86(H86), C11(H11), C64(H64), C14(H14), C6(H6), C3(H3), C72(H72),
 C13(H13), C10(H10), C4(H4), C44(H44), C79(H79), C16(H16), C84(H84), C93(H93),
 C40(H40), C42(H42), C39(H39), C66(H66), C37(H37), C83(H83), C71(H71), C51(H51),
  C41(H41), C91(H91), C56(H56), C88(H88), C30(H30), C21(H21), C19(H19),
 C18(H18), C20(H20), C69(H69), C68(H68), C81(H81), C54(H54), C61(H61), C60(H60),
  C59(H59), C62(H62), C82(H82), C77(H77), C67(H67), C23(H23), C89(H89),
 C74(H74), C55(H55), C76(H76), C75(H75), C90(H90), C53(H53), C34(H34), C33(H33),
  C32(H32), C35(H35), C47(H47), C48(H48), C49(H49), C46(H46), C97(H97),
 C96(H96), C95(H95), C98(H98), C25(H25), C26(H26), C27(H27), C28(H28)
6.d Fitted hexagon refined as free rotating group:
 C21(C19,C18,C17,C22,C20), C61(C60,C59,C58,C63,C62), C34(C33,C32,C31,C36,C35),
 C47(C48,C49,C50,C45,C46), C97(C96,C95,C94,C99,C98), C25(C26,C27,C28,C29,C24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.16732(6) 0.53166(7) 0.28879(3) 0.0742(3) Uani 1 1 d . . . . .
Zn02 Zn 0.08971(8) 0.73441(7) 0.41678(3) 0.0871(4) Uani 1 1 d . . . . .
Zn2 Zn 0.53115(9) 0.16695(8) 0.21359(5) 0.1115(6) Uani 1 1 d . . . . .
Zn04 Zn 0.63301(14) -0.09987(11) 0.24677(4) 0.1347(8) Uani 1 1 d . . . . .
O1 O 0.2504(4) 0.5398(4) 0.27635(15) 0.0821(17) Uani 1 1 d . . . . .
N20 N -0.1928(4) 0.5296(4) 0.36942(17) 0.0743(19) Uani 1 1 d . . . . .
N19 N -0.1946(4) 0.4321(4) 0.36906(18) 0.0768(19) Uani 1 1 d . . . . .
N18 N -0.0891(4) 0.4060(4) 0.40671(19) 0.083(2) Uani 1 1 d . . . . .
N17 N 0.0178(4) 0.4597(5) 0.41838(18) 0.080(2) Uani 1 1 d . . . . .
O2 O 0.1970(4) 0.4332(5) 0.2614(2) 0.107(2) Uani 1 1 d . . . . .
N15 N 0.1211(4) 0.5736(4) 0.41549(18) 0.0771(19) Uani 1 1 d . . . . .
N14 N 0.1082(4) 0.4807(4) 0.38133(18) 0.0743(19) Uani 1 1 d . . . . .
N13 N 0.1351(4) 0.4869(4) 0.33015(18) 0.080(2) Uani 1 1 d . . . . .
N21 N -0.0084(5) 0.6815(4) 0.41941(18) 0.084(2) Uani 1 1 d . . . . .
N22 N -0.1127(4) 0.6304(4) 0.39948(18) 0.079(2) Uani 1 1 d . . . . .
N16 N 0.1222(5) 0.6704(5) 0.41829(19) 0.089(2) Uani 1 1 d . . . . .
N24 N -0.1410(5) 0.6402(5) 0.3441(2) 0.088(2) Uani 1 1 d . U . . .
N9 N 0.7104(5) 0.1697(5) 0.22711(19) 0.092(2) Uani 1 1 d . . . . .
N11 N 0.7686(5) 0.1722(4) 0.17761(18) 0.086(2) Uani 1 1 d . . . . .
N23 N -0.1084(5) 0.6622(5) 0.2930(2) 0.090(2) Uani 1 1 d . U . . .
C87 C -0.2516(5) 0.4223(5) 0.3542(2) 0.077(2) Uani 1 1 d . . . . .
C5 C 0.4383(5) 0.4972(5) 0.25985(19) 0.075(3) Uani 1 1 d . . . . .
O3 O 0.5545(5) 0.5570(6) 0.2626(2) 0.115(3) Uani 1 1 d . . . . .
C2 C 0.3150(5) 0.4901(5) 0.26395(18) 0.071(2) Uani 1 1 d . . . . .
C92 C -0.2501(5) 0.4853(5) 0.3547(2) 0.076(2) Uani 1 1 d . . . . .
C7 C 0.3185(6) 0.4334(6) 0.2565(2) 0.084(3) Uani 1 1 d . . . . .
H7 H 0.279955 0.393218 0.252993 0.101 Uiso 1 1 calc R . . . .
O4 O 0.5235(4) 0.2453(4) 0.2213(3) 0.118(3) Uani 1 1 d . . . . .
N8 N 0.7585(6) 0.0962(6) 0.22255(19) 0.099(3) Uani 1 1 d . . . . .
N1 N 0.3659(5) -0.1708(5) 0.1666(3) 0.108(3) Uani 1 1 d . . . . .
C86 C -0.1599(5) 0.4968(5) 0.3766(2) 0.080(2) Uani 1 1 d . . . . .
H86 H -0.117971 0.516881 0.385664 0.096 Uiso 1 1 calc R . . . .
N10 N 0.6149(5) 0.1728(4) 0.2289(2) 0.095(3) Uani 1 1 d . . . . .
C65 C 0.1887(5) 0.6238(5) 0.4188(2) 0.079(2) Uani 1 1 d . . . . .
C1 C 0.2489(5) 0.4856(6) 0.2671(2) 0.079(3) Uani 1 1 d . . . . .
C11 C 0.5168(6) 0.3577(7) 0.2265(3) 0.099(3) Uani 1 1 d . . . . .
H11 H 0.523874 0.343717 0.207220 0.118 Uiso 1 1 calc R . . . .
C64 C 0.1318(4) 0.5205(5) 0.3557(2) 0.072(2) Uani 1 1 d . . . . .
H64 H 0.144266 0.565106 0.355554 0.087 Uiso 1 1 calc R . . . .
C14 C 0.4919(7) 0.3963(7) 0.2832(3) 0.099(3) Uani 1 1 d . . . . .
H14 H 0.483670 0.409043 0.302552 0.119 Uiso 1 1 calc R . . . .
C85 C -0.1182(5) 0.6165(6) 0.4311(2) 0.086(3) Uani 1 1 d . . . . .
C6 C 0.3810(5) 0.4378(6) 0.2545(2) 0.080(3) Uani 1 1 d . . . . .
H6 H 0.383585 0.400364 0.249446 0.096 Uiso 1 1 calc R . . . .
N5 N 0.4595(8) -0.0863(5) 0.2573(2) 0.124(3) Uani 1 1 d . U . . .
C3 C 0.3720(5) 0.5485(6) 0.2681(2) 0.079(2) Uani 1 1 d . . . . .
H3 H 0.369822 0.586589 0.272227 0.095 Uiso 1 1 calc R . . . .
N3 N 0.4043(7) -0.0284(5) 0.2388(3) 0.154(6) Uani 1 1 d . U . . .
C8 C 0.5022(6) 0.4996(6) 0.2594(2) 0.077(2) Uani 1 1 d . . . . .
C72 C -0.0273(5) 0.4379(6) 0.3959(2) 0.085(3) Uani 1 1 d . . . . .
H72 H -0.016881 0.444226 0.374717 0.103 Uiso 1 1 calc R . . . .
C13 C 0.4924(6) 0.3372(7) 0.2799(3) 0.106(4) Uani 1 1 d . . . . .
H13 H 0.483000 0.309528 0.297169 0.128 Uiso 1 1 calc R . . . .
C10 C 0.5173(6) 0.4172(5) 0.2281(3) 0.087(3) Uani 1 1 d . . . . .
H10 H 0.526291 0.443739 0.210404 0.104 Uiso 1 1 calc R . . . .
C12 C 0.5065(6) 0.3192(6) 0.2517(3) 0.095(3) Uani 1 1 d . . . . .
O7 O 0.1317(6) 0.8065(6) 0.4477(3) 0.141(4) Uani 1 1 d . . . . .
H7A H 0.112196 0.820896 0.461248 0.211 Uiso 1 1 d GR . . . .
H7B H 0.175233 0.832642 0.451615 0.211 Uiso 1 1 d GR . . . .
C4 C 0.4333(6) 0.5527(5) 0.2665(2) 0.082(3) Uani 1 1 d . . . . .
H4 H 0.471514 0.593228 0.269807 0.098 Uiso 1 1 calc R . . . .
N12 N 0.7547(7) 0.1497(7) 0.1269(2) 0.129(4) Uani 1 1 d . . . . .
C70 C 0.1890(5) 0.6841(6) 0.4202(2) 0.085(3) Uani 1 1 d . . . . .
C57 C 0.7768(6) 0.2302(6) 0.1627(3) 0.101(4) Uani 1 1 d . . . . .
C44 C 0.7025(7) 0.0416(7) 0.2283(2) 0.101(4) Uani 1 1 d . . . . .
H44 H 0.661320 0.038789 0.226650 0.122 Uiso 1 1 calc R . . . .
N6 N 0.5580(8) -0.0859(6) 0.2607(2) 0.124(3) Uani 1 1 d . U . . .
C79 C -0.0453(6) 0.6684(6) 0.3946(3) 0.093(3) Uani 1 1 d . . . . .
H79 H -0.027409 0.683680 0.374805 0.111 Uiso 1 1 calc R . . . .
C16 C 0.6571(6) 0.1660(5) 0.2113(3) 0.089(3) Uani 1 1 d . . . . .
H16 H 0.651480 0.159166 0.189814 0.107 Uiso 1 1 calc R . . . .
C84 C -0.1752(6) 0.5779(7) 0.4489(3) 0.112(4) Uani 1 1 d . . . . .
H84 H -0.217411 0.556997 0.440129 0.135 Uiso 1 1 calc R . . . .
C93 C -0.1301(5) 0.6179(6) 0.3171(2) 0.080(2) Uani 1 1 d . . . . .
H93 H -0.136767 0.575258 0.314995 0.096 Uiso 1 1 calc R . . . .
N2 N 0.3780(6) -0.1418(5) 0.2166(3) 0.122(4) Uani 1 1 d . . . . .
C9 C 0.5040(6) 0.4361(6) 0.2569(2) 0.085(3) Uani 1 1 d . . . . .
C43 C 0.3455(6) -0.2277(5) 0.1855(4) 0.108(4) Uani 1 1 d . . . . .
C40 C 0.3153(7) -0.3176(6) 0.2337(4) 0.112(4) Uani 1 1 d . . . . .
H40 H 0.305596 -0.349122 0.249289 0.134 Uiso 1 1 calc R . . . .
C42 C 0.3210(6) -0.2942(5) 0.1767(4) 0.117(5) Uani 1 1 d . . . . .
H42 H 0.315414 -0.307711 0.155871 0.140 Uiso 1 1 calc R . . . .
N7 N 0.7100(8) -0.0102(7) 0.2367(2) 0.129(4) Uani 1 1 d . . . . .
B3 B 0.0940(5) 0.4983(6) 0.4132(2) 0.073(3) Uani 1 1 d . . . . .
H3A H 0.115253 0.485029 0.429216 0.087 Uiso 1 1 calc R . . . .
C78 C -0.0830(5) 0.4027(6) 0.4393(2) 0.091(3) Uani 1 1 d . U . . .
C38 C 0.3537(6) -0.2084(6) 0.2169(4) 0.104(4) Uani 1 1 d . . . . .
C39 C 0.3372(7) -0.2548(6) 0.2417(4) 0.115(5) Uani 1 1 d . . . . .
H39 H 0.341613 -0.241804 0.262602 0.139 Uiso 1 1 calc R . . . .
C73 C -0.0162(6) 0.4371(7) 0.4472(2) 0.094(3) Uani 1 1 d . . . . .
C66 C 0.2456(5) 0.6198(6) 0.4188(3) 0.095(3) Uani 1 1 d . . . . .
H66 H 0.244115 0.579299 0.417096 0.114 Uiso 1 1 calc R . . . .
C80 C -0.0544(6) 0.6490(5) 0.4434(2) 0.085(3) Uani 1 1 d . . . . .
C37 C 0.3856(7) -0.1206(6) 0.1869(4) 0.111(4) Uani 1 1 d . . . . .
H37 H 0.402463 -0.076594 0.181156 0.133 Uiso 1 1 calc R . . . .
C83 C -0.1643(8) 0.5727(10) 0.4812(3) 0.134(6) Uani 1 1 d . . . . .
H83 H -0.199795 0.548028 0.494538 0.160 Uiso 1 1 calc R . . . .
C71 C 0.0859(6) 0.6063(6) 0.4163(2) 0.087(3) Uani 1 1 d . . . . .
H71 H 0.039818 0.584473 0.415465 0.105 Uiso 1 1 calc R . . . .
O5 O 0.4941(8) 0.2178(6) 0.2708(4) 0.207(8) Uani 1 1 d . . . . .
C51 C 0.7548(6) 0.1276(6) 0.1553(2) 0.097(3) Uani 1 1 d . . . . .
H51 H 0.745946 0.084714 0.159335 0.117 Uiso 1 1 calc R . . . .
C41 C 0.3062(6) -0.3375(6) 0.2012(4) 0.110(4) Uani 1 1 d . . . . .
H41 H 0.289387 -0.382156 0.196588 0.132 Uiso 1 1 calc R . . . .
C91 C -0.3015(7) 0.4923(7) 0.3424(3) 0.109(4) Uani 1 1 d . . . . .
H91 H -0.299892 0.532961 0.341804 0.130 Uiso 1 1 calc R . . . .
C56 C 0.7907(7) 0.2904(6) 0.1763(4) 0.109(4) Uani 1 1 d . . . . .
H56 H 0.796035 0.297001 0.197799 0.131 Uiso 1 1 calc R . . . .
C88 C -0.3049(8) 0.3669(8) 0.3419(4) 0.122(5) Uani 1 1 d . . . . .
H88 H -0.306154 0.326408 0.341927 0.147 Uiso 1 1 calc R . . . .
C30 C 0.5012(9) -0.1095(6) 0.2454(3) 0.113(3) Uani 1 1 d . U . . .
H30 H 0.489724 -0.138422 0.228481 0.136 Uiso 1 1 calc R . . . .
C15 C 0.5063(8) 0.2556(7) 0.2485(5) 0.129(5) Uani 1 1 d . . . . .
C21 C 0.6587(6) 0.2045(4) 0.31490(15) 0.142(7) Uani 1 1 d . . . . .
H21 H 0.644289 0.211918 0.334013 0.171 Uiso 1 1 calc R . . . .
C19 C 0.7169(5) 0.2018(4) 0.31336(12) 0.144(7) Uani 1 1 d G . . . .
H19 H 0.741457 0.207478 0.331427 0.173 Uiso 1 1 calc R . . . .
C18 C 0.7384(4) 0.1908(5) 0.28480(17) 0.110(4) Uani 1 1 d G . . . .
H18 H 0.777310 0.188986 0.283759 0.132 Uiso 1 1 calc R . . . .
C17 C 0.7016(5) 0.1823(4) 0.25779(12) 0.105(4) Uani 1 1 d G . . . .
C22 C 0.6434(4) 0.1850(4) 0.25933(16) 0.120(5) Uani 1 1 d G . . . .
C20 C 0.6219(5) 0.1961(4) 0.2879(2) 0.152(8) Uani 1 1 d G . . . .
H20 H 0.582974 0.197864 0.288930 0.183 Uiso 1 1 calc R . . . .
C69 C 0.2473(6) 0.7434(6) 0.4236(3) 0.100(3) Uani 1 1 d . . . . .
H69 H 0.248785 0.783940 0.425123 0.120 Uiso 1 1 calc R . . . .
C68 C 0.3051(6) 0.7374(8) 0.4248(4) 0.122(5) Uani 1 1 d . . . . .
H68 H 0.345845 0.775493 0.427897 0.146 Uiso 1 1 calc R . . . .
C52 C 0.7696(6) 0.2160(8) 0.1323(3) 0.106(4) Uani 1 1 d . . . . .
C81 C -0.0421(7) 0.6457(6) 0.4757(3) 0.108(4) Uani 1 1 d . . . . .
H81 H 0.000340 0.668712 0.484109 0.130 Uiso 1 1 calc R . . . .
C54 C 0.7883(9) 0.3275(9) 0.1255(5) 0.149(7) Uani 1 1 d . . . . .
H54 H 0.790014 0.360662 0.112718 0.178 Uiso 1 1 calc R . . . .
C61 C 0.0693(7) 0.3037(3) 0.37208(19) 0.172(9) Uani 1 1 d . . . . .
H61 H 0.054515 0.263967 0.382797 0.206 Uiso 1 1 calc R . . . .
C60 C 0.0845(8) 0.3077(4) 0.3404(2) 0.186(11) Uani 1 1 d G . . . .
H60 H 0.079994 0.270618 0.329895 0.224 Uiso 1 1 calc R . . . .
C59 C 0.1066(6) 0.3670(4) 0.32437(14) 0.129(5) Uani 1 1 d G . . . .
H59 H 0.116817 0.369656 0.303166 0.154 Uiso 1 1 calc R . . . .
C58 C 0.1134(5) 0.4223(3) 0.34005(14) 0.093(3) Uani 1 1 d G . . . .
C63 C 0.0981(5) 0.4184(3) 0.37175(14) 0.087(3) Uani 1 1 d G . . . .
C62 C 0.0761(6) 0.3590(4) 0.38776(13) 0.143(7) Uani 1 1 d G . . . .
H62 H 0.065859 0.356358 0.408970 0.172 Uiso 1 1 calc R . . . .
C82 C -0.0954(8) 0.6072(10) 0.4934(3) 0.160(8) Uani 1 1 d . . . . .
H82 H -0.088853 0.601877 0.514461 0.192 Uiso 1 1 calc R . . . .
N4 N 0.4572(7) 0.0803(6) 0.2257(4) 0.165(7) Uani 1 1 d . U . . .
C77 C -0.1304(7) 0.3719(9) 0.4622(3) 0.144(7) Uani 1 1 d . U . . .
H77 H -0.175286 0.348718 0.457203 0.172 Uiso 1 1 calc R . . . .
C67 C 0.3034(6) 0.6768(7) 0.4214(4) 0.129(5) Uani 1 1 d . . . . .
H67 H 0.342947 0.676024 0.420859 0.155 Uiso 1 1 calc R . . . .
C23 C 0.4600(8) 0.0248(5) 0.2290(3) 0.126(5) Uani 1 1 d . U . . .
H23 H 0.498261 0.023173 0.224667 0.151 Uiso 1 1 calc R . . . .
B4 B -0.1707(6) 0.6024(6) 0.3740(3) 0.084(3) Uani 1 1 d . . . . .
H4A H -0.207655 0.607993 0.381033 0.101 Uiso 1 1 calc R . . . .
C89 C -0.3579(10) 0.3725(9) 0.3290(5) 0.163(8) Uani 1 1 d . . . . .
H89 H -0.393908 0.336623 0.319525 0.196 Uiso 1 1 calc R . . . .
C74 C 0.0079(8) 0.4450(10) 0.4773(3) 0.151(7) Uani 1 1 d . U . . .
H74 H 0.052660 0.470991 0.482045 0.182 Uiso 1 1 calc R . . . .
C55 C 0.7960(10) 0.3383(9) 0.1569(4) 0.147(6) Uani 1 1 d . . . . .
H55 H 0.804944 0.379025 0.165039 0.176 Uiso 1 1 calc R . . . .
C76 C -0.1095(8) 0.3765(10) 0.4926(3) 0.143(6) Uani 1 1 d . U . . .
H76 H -0.140541 0.356843 0.508557 0.172 Uiso 1 1 calc R . . . .
B1 B 0.7680(8) 0.1643(8) 0.2135(3) 0.094(4) Uani 1 1 d . . . . .
H1 H 0.809833 0.199296 0.222246 0.113 Uiso 1 1 calc R . . . .
C75 C -0.0400(7) 0.4114(9) 0.5001(3) 0.132(6) Uani 1 1 d . U . . .
H75 H -0.026737 0.411331 0.520639 0.158 Uiso 1 1 calc R . . . .
C90 C -0.3537(7) 0.4364(9) 0.3314(4) 0.130(5) Uani 1 1 d . . . . .
H90 H -0.390277 0.439112 0.324708 0.156 Uiso 1 1 calc R . . . .
C53 C 0.7773(10) 0.2662(11) 0.1109(5) 0.173(9) Uani 1 1 d . . . . .
H53 H 0.775596 0.260364 0.089339 0.208 Uiso 1 1 calc R . . . .
B2 B 0.3930(11) -0.0962(7) 0.2448(5) 0.125(6) Uani 1 1 d . . . . .
H2 H 0.358378 -0.118299 0.260719 0.150 Uiso 1 1 calc R . . . .
C34 C 0.5344(8) 0.0345(4) 0.32500(18) 0.220(8) Uani 1 1 d . U . . .
H34 H 0.527152 0.060873 0.338934 0.264 Uiso 1 1 calc R . . . .
C33 C 0.5941(7) 0.0346(4) 0.32559(15) 0.207(8) Uani 1 1 d G U . . .
H33 H 0.626810 0.061071 0.339916 0.248 Uiso 1 1 calc R . . . .
C32 C 0.6050(6) -0.0049(5) 0.30477(17) 0.179(6) Uani 1 1 d G U . . .
H32 H 0.644908 -0.004820 0.305161 0.215 Uiso 1 1 calc R . . . .
C31 C 0.5561(6) -0.0445(4) 0.28336(14) 0.134(4) Uani 1 1 d G U . . .
C36 C 0.4964(6) -0.0446(4) 0.28277(18) 0.159(5) Uani 1 1 d G U . . .
C35 C 0.4855(7) -0.0051(6) 0.3036(2) 0.175(6) Uani 1 1 d G U . . .
H35 H 0.445592 -0.005219 0.303196 0.210 Uiso 1 1 calc R . . . .
O6 O 0.6569(11) -0.1492(9) 0.2806(3) 0.261(12) Uani 1 1 d . . . . .
H6A H 0.630312 -0.193761 0.287785 0.392 Uiso 1 1 d GR . . . .
H6B H 0.696253 -0.133139 0.292880 0.392 Uiso 1 1 d GR . . . .
C47 C 0.8865(8) 0.0295(9) 0.2458(5) 0.264(15) Uani 1 1 d . U . . .
H47 H 0.912676 0.011345 0.251441 0.317 Uiso 1 1 calc R . . . .
C48 C 0.9160(6) 0.0953(8) 0.2365(5) 0.243(13) Uani 1 1 d G U . . .
H48 H 0.961992 0.121306 0.235862 0.292 Uiso 1 1 calc R . . . .
C49 C 0.8769(7) 0.1224(6) 0.2281(4) 0.235(13) Uani 1 1 d G U . . .
H49 H 0.896700 0.166512 0.221871 0.282 Uiso 1 1 calc R . . . .
C50 C 0.8083(7) 0.0836(6) 0.2291(3) 0.139(5) Uani 1 1 d G . . . .
C45 C 0.7787(6) 0.0178(6) 0.2384(3) 0.136(5) Uani 1 1 d G U . . .
C46 C 0.8178(8) -0.0093(6) 0.2468(4) 0.223(12) Uani 1 1 d G U . . .
H46 H 0.798067 -0.053410 0.253028 0.268 Uiso 1 1 calc R . . . .
C97 C -0.0762(8) 0.8318(4) 0.3141(3) 0.212(7) Uani 1 1 d . U . . .
H97 H -0.060578 0.874321 0.306246 0.255 Uiso 1 1 calc R . . . .
C96 C -0.0960(9) 0.8179(5) 0.3452(3) 0.197(7) Uani 1 1 d G U . . .
H96 H -0.093659 0.851090 0.358177 0.237 Uiso 1 1 calc R . . . .
C95 C -0.1193(8) 0.7544(6) 0.3569(2) 0.168(6) Uani 1 1 d G U . . .
H95 H -0.132570 0.745077 0.377763 0.202 Uiso 1 1 calc R . . . .
C94 C -0.1228(6) 0.7048(4) 0.3376(2) 0.116(4) Uani 1 1 d G U . . .
C99 C -0.1030(6) 0.7187(5) 0.30645(19) 0.120(4) Uani 1 1 d G U . . .
C98 C -0.0797(7) 0.7822(5) 0.2947(2) 0.155(5) Uani 1 1 d G U . . .
H98 H -0.066409 0.791536 0.273900 0.186 Uiso 1 1 calc R . . . .
C25 C 0.3589(8) 0.0949(5) 0.2353(7) 0.41(3) Uani 1 1 d . U . . .
H25 H 0.381103 0.139770 0.230255 0.488 Uiso 1 1 calc R . . . .
C26 C 0.2923(7) 0.0635(8) 0.2437(7) 0.52(5) Uani 1 1 d G U . . .
H26 H 0.270015 0.087280 0.244176 0.621 Uiso 1 1 calc R . . . .
C27 C 0.2591(6) -0.0035(8) 0.2513(8) 0.57(6) Uani 1 1 d G U . . .
H27 H 0.214528 -0.024536 0.256835 0.686 Uiso 1 1 calc R . . . .
C28 C 0.2924(7) -0.0390(6) 0.2505(7) 0.52(4) Uani 1 1 d G U . . .
H28 H 0.270128 -0.083862 0.255574 0.621 Uiso 1 1 calc R . . . .
C29 C 0.3589(6) -0.0076(5) 0.2422(4) 0.280(18) Uani 1 1 d G U . . .
C24 C 0.3922(6) 0.0594(5) 0.2346(5) 0.253(16) Uani 1 1 d G 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
Zn1 O1 1.923(7) . ?
Zn1 N19 2.011(9) 6 ?
Zn1 N18 2.002(9) 6 ?
Zn1 N13 1.996(8) . ?
Zn02 N21 1.984(9) . ?
Zn02 N16 1.983(10) . ?
Zn02 N23 1.980(9) 6 ?
Zn02 O7 1.968(11) . ?
Zn2 O4 1.949(10) . ?
Zn2 N1 2.004(12) 5 ?
Zn2 N10 1.998(11) . ?
Zn2 N4 1.958(12) . ?
Zn04 N12 1.996(12) 5 ?
Zn04 N6 2.021(15) . ?
Zn04 N7 2.005(15) . ?
Zn04 O6 2.088(16) . ?
O1 C1 1.307(13) . ?
N20 C92 1.366(13) . ?
N20 C86 1.361(13) . ?
N20 B4 1.518(15) . ?
N19 C87 1.383(13) . ?
N19 C86 1.345(13) . ?
N18 C72 1.329(14) . ?
N18 C78 1.402(13) . ?
N17 C72 1.322(12) . ?
N17 B3 1.553(14) . ?
N17 C73 1.413(13) . ?
O2 C1 1.239(14) . ?
N15 C65 1.424(13) . ?
N15 B3 1.543(15) . ?
N15 C71 1.373(15) . ?
N14 C64 1.360(12) . ?
N14 B3 1.505(14) . ?
N14 C63 1.410(10) . ?
N13 C64 1.365(13) . ?
N13 C58 1.391(10) . ?
N21 C79 1.302(15) . ?
N21 C80 1.400(13) . ?
N22 C85 1.380(12) . ?
N22 C79 1.379(14) . ?
N22 B4 1.597(16) . ?
N16 C70 1.426(14) . ?
N16 C71 1.299(14) . ?
N24 C93 1.339(14) . ?
N24 B4 1.510(14) . ?
N24 C94 1.372(12) . ?
N9 C16 1.377(15) . ?
N9 C17 1.379(9) . ?
N9 B1 1.526(18) . ?
N11 C57 1.416(15) . ?
N11 C51 1.325(14) . ?
N11 B1 1.541(15) . ?
N23 C93 1.362(13) . ?
N23 C99 1.383(12) . ?
C87 C92 1.451(14) . ?
C87 C88 1.372(17) . ?
C5 C6 1.380(16) . ?
C5 C8 1.462(14) . ?
C5 C4 1.383(14) . ?
O3 C8 1.290(15) . ?
C2 C7 1.398(14) . ?
C2 C1 1.497(13) . ?
C2 C3 1.357(15) . ?
C92 C91 1.389(16) . ?
C7 C6 1.410(15) . ?
O4 C15 1.29(2) . ?
N8 C44 1.311(16) . ?
N8 B1 1.538(19) . ?
N8 C50 1.359(13) . ?
N1 C43 1.415(16) . ?
N1 C37 1.339(17) . ?
N10 C16 1.307(14) . ?
N10 C22 1.421(12) . ?
C65 C70 1.402(16) . ?
C65 C66 1.376(15) . ?
C11 C10 1.381(16) . ?
C11 C12 1.344(17) . ?
C14 C13 1.390(18) . ?
C14 C9 1.393(15) . ?
C85 C84 1.398(15) . ?
C85 C80 1.390(16) . ?
N5 C30 1.42(2) . ?
N5 B2 1.54(3) . ?
N5 C36 1.424(15) . ?
C3 C4 1.383(14) . ?
N3 C23 1.337(17) . ?
N3 B2 1.488(19) . ?
N3 C29 1.374(17) . ?
C8 C9 1.504(15) . ?
C13 C12 1.367(18) . ?
C10 C9 1.393(15) . ?
C12 C15 1.486(18) . ?
N12 C51 1.317(15) . ?
N12 C52 1.42(2) . ?
C70 C69 1.379(16) . ?
C57 C56 1.398(19) . ?
C57 C52 1.330(18) . ?
C44 N7 1.353(18) . ?
N6 C30 1.33(2) . ?
N6 C31 1.381(12) . ?
C84 C83 1.418(19) . ?
N2 C38 1.360(15) . ?
N2 C37 1.339(18) . ?
N2 B2 1.53(2) . ?
C43 C42 1.411(16) . ?
C43 C38 1.40(2) . ?
C40 C39 1.331(18) . ?
C40 C41 1.45(2) . ?
C42 C41 1.37(2) . ?
N7 C45 1.396(18) . ?
C78 C73 1.391(16) . ?
C78 C77 1.379(17) . ?
C38 C39 1.421(18) . ?
C73 C74 1.379(17) . ?
C66 C67 1.341(17) . ?
C80 C81 1.417(17) . ?
C83 C82 1.48(2) . ?
O5 C15 1.23(2) . ?
C91 C90 1.35(2) . ?
C56 C55 1.34(2) . ?
C88 C89 1.42(2) . ?
C21 C19 1.3900 . ?
C21 C20 1.3900 . ?
C19 C18 1.3900 . ?
C18 C17 1.3900 . ?
C17 C22 1.3900 . ?
C22 C20 1.3900 . ?
C69 C68 1.421(19) . ?
C68 C67 1.40(2) . ?
C52 C53 1.42(2) . ?
C81 C82 1.344(19) . ?
C54 C55 1.36(3) . ?
C54 C53 1.46(3) . ?
C61 C60 1.3900 . ?
C61 C62 1.3900 . ?
C60 C59 1.3900 . ?
C59 C58 1.3900 . ?
C58 C63 1.3900 . ?
C63 C62 1.3900 . ?
N4 C23 1.334(16) . ?
N4 C24 1.392(15) . ?
C77 C76 1.372(19) . ?
C89 C90 1.45(2) . ?
C74 C75 1.39(2) . ?
C76 C75 1.44(2) . ?
C34 C33 1.3900 . ?
C34 C35 1.3900 . ?
C33 C32 1.3900 . ?
C32 C31 1.3900 . ?
C31 C36 1.3900 . ?
C36 C35 1.3900 . ?
C47 C48 1.3900 . ?
C47 C46 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C45 1.3900 . ?
C45 C46 1.3900 . ?
C97 C96 1.3900 . ?
C97 C98 1.3900 . ?
C96 C95 1.3900 . ?
C95 C94 1.3900 . ?
C94 C99 1.3900 . ?
C99 C98 1.3900 . ?
C25 C26 1.3900 . ?
C25 C24 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C24 1.3900 . ?

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 N19 101.2(3) . 6 ?
O1 Zn1 N18 122.0(3) . 6 ?
O1 Zn1 N13 113.1(3) . . ?
N18 Zn1 N19 107.6(3) 6 6 ?
N13 Zn1 N19 103.8(3) . 6 ?
N13 Zn1 N18 107.3(3) . 6 ?
N16 Zn02 N21 106.5(4) . . ?
N23 Zn02 N21 104.9(4) 6 . ?
N23 Zn02 N16 105.4(4) 6 . ?
O7 Zn02 N21 114.8(4) . . ?
O7 Zn02 N16 114.0(4) . . ?
O7 Zn02 N23 110.5(4) . 6 ?
O4 Zn2 N1 99.3(5) . 5 ?
O4 Zn2 N10 115.1(4) . . ?
O4 Zn2 N4 118.4(4) . . ?
N10 Zn2 N1 106.5(4) . 5 ?
N4 Zn2 N1 108.3(6) . 5 ?
N4 Zn2 N10 108.0(5) . . ?
N12 Zn04 N6 106.9(6) 5 . ?
N12 Zn04 N7 106.4(5) 5 . ?
N12 Zn04 O6 112.1(6) 5 . ?
N6 Zn04 O6 112.0(7) . . ?
N7 Zn04 N6 106.9(5) . . ?
N7 Zn04 O6 112.1(7) . . ?
C1 O1 Zn1 116.7(7) . . ?
C92 N20 B4 124.1(9) . . ?
C86 N20 C92 106.9(8) . . ?
C86 N20 B4 128.8(9) . . ?
C87 N19 Zn1 127.6(6) . 6 ?
C86 N19 Zn1 125.9(7) . 6 ?
C86 N19 C87 106.5(9) . . ?
C72 N18 Zn1 121.8(7) . 6 ?
C72 N18 C78 105.2(9) . . ?
C78 N18 Zn1 132.4(7) . 6 ?
C72 N17 B3 125.4(8) . . ?
C72 N17 C73 107.2(8) . . ?
C73 N17 B3 127.2(8) . . ?
C65 N15 B3 126.7(9) . . ?
C71 N15 C65 105.3(9) . . ?
C71 N15 B3 128.0(9) . . ?
C64 N14 B3 127.7(8) . . ?
C64 N14 C63 105.7(7) . . ?
C63 N14 B3 126.6(7) . . ?
C64 N13 Zn1 121.4(7) . . ?
C64 N13 C58 106.4(7) . . ?
C58 N13 Zn1 132.2(6) . . ?
C79 N21 Zn02 121.4(7) . . ?
C79 N21 C80 103.3(9) . . ?
C80 N21 Zn02 135.3(7) . . ?
C85 N22 B4 127.6(8) . . ?
C79 N22 C85 104.0(9) . . ?
C79 N22 B4 128.2(8) . . ?
C70 N16 Zn02 128.1(8) . . ?
C71 N16 Zn02 126.0(8) . . ?
C71 N16 C70 105.8(10) . . ?
C93 N24 B4 128.4(10) . . ?
C93 N24 C94 103.7(8) . . ?
C94 N24 B4 127.7(9) . . ?
C16 N9 C17 104.6(9) . . ?
C16 N9 B1 127.7(8) . . ?
C17 N9 B1 127.6(9) . . ?
C57 N11 B1 123.4(10) . . ?
C51 N11 C57 106.8(9) . . ?
C51 N11 B1 129.4(10) . . ?
C93 N23 Zn02 125.6(7) . 6 ?
C93 N23 C99 103.4(8) . . ?
C99 N23 Zn02 131.0(6) . 6 ?
N19 C87 C92 106.9(8) . . ?
C88 C87 N19 132.4(11) . . ?
C88 C87 C92 120.6(11) . . ?
C6 C5 C8 119.5(9) . . ?
C6 C5 C4 118.6(10) . . ?
C4 C5 C8 121.9(11) . . ?
C7 C2 C1 119.9(10) . . ?
C3 C2 C7 119.2(9) . . ?
C3 C2 C1 120.9(9) . . ?
N20 C92 C87 107.0(9) . . ?
N20 C92 C91 131.2(10) . . ?
C91 C92 C87 121.8(10) . . ?
C2 C7 C6 119.4(11) . . ?
C15 O4 Zn2 120.6(9) . . ?
C44 N8 B1 127.4(12) . . ?
C44 N8 C50 107.3(12) . . ?
C50 N8 B1 125.0(12) . . ?
C43 N1 Zn2 127.4(10) . 5 ?
C37 N1 Zn2 127.8(9) . 5 ?
C37 N1 C43 104.8(12) . . ?
N19 C86 N20 112.6(9) . . ?
C16 N10 Zn2 124.8(8) . . ?
C16 N10 C22 104.2(10) . . ?
C22 N10 Zn2 130.9(7) . . ?
C70 C65 N15 106.1(9) . . ?
C66 C65 N15 130.7(11) . . ?
C66 C65 C70 123.1(11) . . ?
O1 C1 C2 115.5(9) . . ?
O2 C1 O1 123.5(10) . . ?
O2 C1 C2 120.9(11) . . ?
C12 C11 C10 122.7(12) . . ?
N14 C64 N13 111.8(9) . . ?
C13 C14 C9 118.7(11) . . ?
N22 C85 C84 129.0(11) . . ?
N22 C85 C80 107.0(8) . . ?
C80 C85 C84 124.0(10) . . ?
C5 C6 C7 120.6(10) . . ?
C30 N5 B2 130.2(13) . . ?
C30 N5 C36 103.8(14) . . ?
C36 N5 B2 125.7(12) . . ?
C2 C3 C4 121.4(10) . . ?
C23 N3 B2 127.8(15) . . ?
C23 N3 C29 105.4(10) . . ?
C29 N3 B2 126.7(13) . . ?
C5 C8 C9 119.5(11) . . ?
O3 C8 C5 117.0(9) . . ?
O3 C8 C9 123.4(10) . . ?
N17 C72 N18 113.3(9) . . ?
C12 C13 C14 121.0(11) . . ?
C11 C10 C9 118.0(10) . . ?
C11 C12 C13 119.3(11) . . ?
C11 C12 C15 120.1(13) . . ?
C13 C12 C15 120.5(12) . . ?
C5 C4 C3 120.7(11) . . ?
C51 N12 Zn04 128.0(11) . 5 ?
C51 N12 C52 103.3(11) . . ?
C52 N12 Zn04 128.5(8) . 5 ?
C65 C70 N16 108.3(10) . . ?
C69 C70 N16 130.6(12) . . ?
C69 C70 C65 121.1(11) . . ?
C56 C57 N11 128.6(12) . . ?
C52 C57 N11 105.2(12) . . ?
C52 C57 C56 126.2(13) . . ?
N8 C44 N7 113.8(14) . . ?
C30 N6 Zn04 123.5(8) . . ?
C30 N6 C31 105.2(13) . . ?
C31 N6 Zn04 130.6(11) . . ?
N21 C79 N22 115.8(9) . . ?
N10 C16 N9 114.8(10) . . ?
C85 C84 C83 115.4(12) . . ?
N24 C93 N23 115.2(10) . . ?
C38 N2 B2 127.3(13) . . ?
C37 N2 C38 109.4(13) . . ?
C37 N2 B2 123.2(10) . . ?
C14 C9 C8 120.0(10) . . ?
C10 C9 C14 120.2(10) . . ?
C10 C9 C8 119.7(9) . . ?
C42 C43 N1 129.7(16) . . ?
C38 C43 N1 108.6(10) . . ?
C38 C43 C42 121.7(13) . . ?
C39 C40 C41 120.9(12) . . ?
C41 C42 C43 114.8(15) . . ?
C44 N7 Zn04 122.6(12) . . ?
C44 N7 C45 103.1(13) . . ?
C45 N7 Zn04 134.0(10) . . ?
N15 B3 N17 110.4(9) . . ?
N14 B3 N17 108.4(8) . . ?
N14 B3 N15 110.3(7) . . ?
C73 C78 N18 108.9(9) . . ?
C77 C78 N18 131.0(11) . . ?
C77 C78 C73 120.1(10) . . ?
N2 C38 C43 105.6(11) . . ?
N2 C38 C39 132.5(15) . . ?
C43 C38 C39 121.9(11) . . ?
C40 C39 C38 117.1(14) . . ?
C78 C73 N17 105.2(8) . . ?
C74 C73 N17 130.3(11) . . ?
C74 C73 C78 124.5(11) . . ?
C67 C66 C65 117.3(13) . . ?
N21 C80 C81 128.3(11) . . ?
C85 C80 N21 109.9(8) . . ?
C85 C80 C81 121.8(9) . . ?
N2 C37 N1 111.5(10) . . ?
C84 C83 C82 119.2(12) . . ?
N16 C71 N15 114.4(10) . . ?
N12 C51 N11 113.7(12) . . ?
C42 C41 C40 123.6(12) . . ?
C90 C91 C92 115.7(12) . . ?
C55 C56 C57 117.3(15) . . ?
C87 C88 C89 118.9(14) . . ?
N6 C30 N5 113.3(12) . . ?
O4 C15 C12 115.1(13) . . ?
O5 C15 O4 123.0(14) . . ?
O5 C15 C12 121.8(17) . . ?
C19 C21 C20 120.0 . . ?
C21 C19 C18 120.0 . . ?
C17 C18 C19 120.0 . . ?
N9 C17 C18 132.1(7) . . ?
N9 C17 C22 107.9(7) . . ?
C18 C17 C22 120.0 . . ?
C17 C22 N10 108.4(7) . . ?
C20 C22 N10 131.5(7) . . ?
C20 C22 C17 120.0 . . ?
C22 C20 C21 120.0 . . ?
C70 C69 C68 114.4(13) . . ?
C67 C68 C69 123.1(12) . . ?
C57 C52 N12 110.9(11) . . ?
C57 C52 C53 118.3(17) . . ?
C53 C52 N12 130.7(15) . . ?
C82 C81 C80 116.0(13) . . ?
C55 C54 C53 122.9(15) . . ?
C60 C61 C62 120.0 . . ?
C61 C60 C59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C59 C58 N13 131.9(6) . . ?
C59 C58 C63 120.0 . . ?
C63 C58 N13 108.1(6) . . ?
C58 C63 N14 107.9(5) . . ?
C62 C63 N14 132.1(5) . . ?
C62 C63 C58 120.0 . . ?
C63 C62 C61 120.0 . . ?
C81 C82 C83 123.5(13) . . ?
C23 N4 Zn2 125.7(10) . . ?
C23 N4 C24 101.8(11) . . ?
C24 N4 Zn2 132.5(8) . . ?
C76 C77 C78 118.1(13) . . ?
C66 C67 C68 120.9(13) . . ?
N4 C23 N3 115.9(14) . . ?
N20 B4 N22 106.8(9) . . ?
N24 B4 N20 110.0(9) . . ?
N24 B4 N22 106.8(9) . . ?
C88 C89 C90 117.0(15) . . ?
C73 C74 C75 114.8(14) . . ?
C56 C55 C54 120.2(19) . . ?
C77 C76 C75 120.6(13) . . ?
N9 B1 N11 108.9(10) . . ?
N9 B1 N8 108.1(11) . . ?
N8 B1 N11 111.3(10) . . ?
C74 C75 C76 121.5(13) . . ?
C91 C90 C89 125.7(13) . . ?
C52 C53 C54 114.9(17) . . ?
N3 B2 N5 105.6(14) . . ?
N3 B2 N2 117.4(16) . . ?
N2 B2 N5 103.8(13) . . ?
C33 C34 C35 120.0 . . ?
C34 C33 C32 120.0 . . ?
C31 C32 C33 120.0 . . ?
N6 C31 C32 128.4(10) . . ?
N6 C31 C36 111.6(10) . . ?
C36 C31 C32 120.0 . . ?
C31 C36 N5 106.1(10) . . ?
C35 C36 N5 133.8(10) . . ?
C35 C36 C31 120.0 . . ?
C36 C35 C34 120.0 . . ?
C48 C47 C46 120.0 . . ?
C47 C48 C49 120.0 . . ?
C50 C49 C48 120.0 . . ?
N8 C50 C49 133.1(10) . . ?
N8 C50 C45 106.9(10) . . ?
C49 C50 C45 120.0 . . ?
C50 C45 N7 108.7(10) . . ?
C46 C45 N7 131.3(10) . . ?
C46 C45 C50 120.0 . . ?
C45 C46 C47 120.0 . . ?
C96 C97 C98 120.0 . . ?
C97 C96 C95 120.0 . . ?
C96 C95 C94 120.0 . . ?
N24 C94 C95 130.4(7) . . ?
N24 C94 C99 109.5(7) . . ?
C95 C94 C99 120.0 . . ?
N23 C99 C94 108.2(7) . . ?
N23 C99 C98 131.7(7) . . ?
C98 C99 C94 120.0 . . ?
C99 C98 C97 120.0 . . ?
C26 C25 C24 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C28 120.0 . . ?
C27 C28 C29 120.0 . . ?
N3 C29 C28 133.9(9) . . ?
N3 C29 C24 106.1(9) . . ?
C24 C29 C28 120.0 . . ?
C25 C24 N4 129.2(8) . . ?
C29 C24 N4 110.7(8) . . ?
C29 C24 C25 120.0 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.003 8018 1992 ' '
2 0.000 0.568 0.333 56 29 ' '
3 0.000 0.569 0.833 57 34 ' '
4 0.432 0.432 0.000 55 29 ' '
5 0.431 0.431 0.500 56 33 ' '
6 0.568 0.000 0.667 56 29 ' '
7 0.569 0.000 0.167 57 34 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_date_sample_data_collection 2021-01-21
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.541
_oxdiff_exptl_absorpt_empirical_full_min 0.743
# start Validation Reply Form
_vrf_PLAT213_my0121_sq           
;
PROBLEM: Atom C27             has ADP max/min Ratio .....        4.5 prolat
RESPONSE: These alerts are generated because there is a large
amount of disorder in the structure (as above).
;
_vrf_PLAT220_my0121_sq           
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.0 Ratio 
RESPONSE: These alerts are generated because there is a large
amount of disorder in the structure (as above).
;
_vrf_PLAT241_my0121_sq           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C27 Check 
RESPONSE: These alerts are generated because there is a large
amount of disorder in the structure (as above).
;
_vrf_PLAT341_my0121_sq           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0188 Ang.  
RESPONSE: These alerts are generated because there is a large
amount of disorder in the structure (as above).
;
_vrf_PLAT420_my0121_sq           
;
PROBLEM: D-H Without Acceptor       O6       --H6B      .     Please Check   
RESPONSE: These alerts are generated because there is a large
amount of disorder in the structure (as above).There is no strong Q peak
near the atom as a receptor.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_BIF-109Zn-right
_database_code_depnum_ccdc_archive 'CCDC 2062129'
loop_
_audit_author_name
_audit_author_address
'Hai-Xia Zhang'
;FJIRSM
China
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2021-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C588 H456 B24 N144 O42 Zn24, 3(N O3) [+solvent]'
_chemical_formula_sum            
'C588 H456 B24 N144 O42 Zn24, 3(N O3) [+solvent]'
_chemical_formula_weight         12225.78
_chemical_absolute_configuration ad
_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 0.0150 0.0070 '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'
B B 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -z'

_cell_length_a                   23.1589(2)
_cell_length_b                   23.1589(2)
_cell_length_c                   43.2658(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     20096.1(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    44135
_cell_measurement_temperature    100.5(9)
_cell_measurement_theta_max      56.5900
_cell_measurement_theta_min      2.0360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.82507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.010
_exptl_crystal_C_meas            ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6261
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            144565
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.908
_diffrn_reflns_theta_min         2.612
_diffrn_ambient_temperature      100.5(9)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_diffrn_standards_number         1
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  1
_diffrn_standards_decay_%        1
_reflns_Friedel_coverage         0.850
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                16041
_reflns_number_total             27190
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 5024 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1145
_refine_ls_number_reflns         27190
_refine_ls_number_restraints     149
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0794
_refine_ls_restrained_S_all      1.048
_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)+(0.1532P)²+2.8159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.2676
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C14-C8
 2.2 with sigma of 0.002
 C7-C1
 2.1 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(N19) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C89)
\\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C86) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N3, C9, C10, C11, C12, C13, C14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N20, C86, C87, C88, C89, C90, C91
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C37, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5.a Riding coordinates:
 O9(H9A,H9B), O1(H1A,H1B)
5.b Ternary CH refined with riding coordinates:
 B3(H3), B2(H2), B4(H4), B1(H1)
5.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C32(H32), C33(H33), C34(H34), C55(H55), C49(H49), C53(H53),
 C18(H18), C78(H78), C50(H50), C52(H52), C85(H85), C20(H20), C19(H19), C92(H92),
  C48(H48), C36(H36), C17(H17), C94(H94), C8(H8), C45(H45), C15(H15), C80(H80),
 C81(H81), C82(H82), C83(H83), C71(H71), C25(H25), C27(H27), C64(H64), C7(H7),
 C57(H57), C22(H22), C46(H46), C29(H29), C73(H73), C74(H74), C75(H75), C76(H76),
  C24(H24), C26(H26), C95(H95), C96(H96), C97(H97), C61(H61), C62(H62),
 C59(H59), C60(H60), C68(H68), C69(H69), C66(H66), C67(H67), C11(H11), C12(H12),
  C13(H13), C10(H10), C2(H2A), C5(H5), C4(H4A), C3(H3A), C38(H38), C39(H39),
 C40(H40), C41(H41), C90(H90), C87(H87), C88(H88), C89(H89)
5.d Fitted hexagon refined as free rotating group:
 C31(C32,C33,C34,C35,C30), C80(C81,C82,C83,C84,C79), C73(C74,C75,C76,C77,C72),
 C61(C62,C63,C58,C59,C60), C68(C69,C70,C65,C66,C67), C11(C12,C13,C14,C9,C10),
 C2(C1,C6,C5,C4,C3), C37(C38,C39,C40,C41,C42), C90(C91,C86,C87,C88,C89)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn3 Zn 0.35834(5) 0.53080(6) 0.54012(3) 0.0992(3) Uani 1 1 d . . . . .
Zn2 Zn -0.36444(6) 0.17244(6) 0.62307(3) 0.1075(4) Uani 1 1 d . . . . .
Zn4 Zn 0.72936(7) 0.64463(7) 0.58315(3) 0.1086(4) Uani 1 1 d . . . . .
Zn1 Zn -0.73438(9) -0.09383(10) 0.58717(3) 0.1522(7) Uani 1 1 d . . . . .
O6 O 0.2833(2) 0.5413(3) 0.55139(12) 0.0946(13) Uani 1 1 d . . . . .
N16 N 0.4848(3) 0.3474(3) 0.49972(16) 0.0964(16) Uani 1 1 d . . . . .
N20 N 0.7833(4) 0.6354(4) 0.49267(19) 0.1083(19) Uani 1 1 d . U . . .
N22 N 0.7220(3) 0.5248(3) 0.46718(14) 0.0877(15) Uani 1 1 d . . . . .
N18 N 0.6647(4) 0.5473(4) 0.58544(17) 0.109(2) Uani 1 1 d . . . . .
N21 N 0.6258(3) 0.4265(3) 0.46962(17) 0.0974(17) Uani 1 1 d . . . . .
N00C N 0.5662(6) 0.5662(6) 0.500000 0.102(2) Uani 1 2 d S T P . .
N5 N -0.5399(4) 0.1750(4) 0.60852(17) 0.114(2) Uani 1 1 d . . . . .
C54 C 0.1706(3) 0.4883(4) 0.56703(16) 0.0865(18) Uani 1 1 d . . . . .
O5 O 0.2347(3) 0.4351(3) 0.56601(16) 0.1208(18) Uani 1 1 d . . . . .
N9 N -0.5426(4) -0.1737(3) 0.66378(16) 0.111(2) Uani 1 1 d . . . . .
N23 N 0.7428(3) 0.6251(3) 0.43742(17) 0.1000(17) Uani 1 1 d . . . . .
N19 N 0.7718(4) 0.6608(4) 0.54113(19) 0.114(2) Uani 1 1 d . U . . .
C93 C 0.7355(4) 0.6105(4) 0.4054(2) 0.107(2) Uani 1 1 d . . . . .
O2 O -0.2781(3) 0.2508(3) 0.61778(19) 0.1219(19) Uani 1 1 d . . . . .
N13 N 0.4010(3) 0.4970(3) 0.57082(16) 0.0993(17) Uani 1 1 d . . . . .
N10 N -0.5191(4) -0.1386(3) 0.61468(17) 0.108(2) Uani 1 1 d . . . . .
N3 N -0.6648(5) 0.1018(7) 0.6144(2) 0.140(3) Uani 1 1 d . U . . .
N17 N 0.5658(4) 0.4522(4) 0.58397(16) 0.106(2) Uani 1 1 d . . . . .
O4 O -0.0025(3) 0.4957(4) 0.5813(2) 0.149(3) Uani 1 1 d . . . . .
N15 N 0.4745(3) 0.3703(3) 0.54964(16) 0.0956(17) Uani 1 1 d . . . . .
N24 N 0.6918(3) 0.6765(3) 0.41658(18) 0.1037(18) Uani 1 1 d . . . . .
O3 O -0.2781(3) 0.2265(4) 0.5689(2) 0.147(3) Uani 1 1 d . . . . .
N6 N -0.4432(4) 0.1778(4) 0.60673(16) 0.1063(19) Uani 1 1 d . . . . .
N8 N -0.5491(5) -0.0804(4) 0.57579(16) 0.121(3) Uani 1 1 d . . . . .
C44 C -0.1856(4) 0.3250(4) 0.5889(2) 0.100(2) Uani 1 1 d . . . . .
C31 C -0.6239(3) -0.2945(3) 0.64975(14) 0.121(3) Uani 1 1 d . . . . .
H31 H -0.633737 -0.309895 0.670002 0.145 Uiso 1 1 calc R . . . .
C32 C -0.6538(3) -0.33853(19) 0.62529(18) 0.146(4) Uani 1 1 d G . . . .
H32 H -0.683590 -0.383326 0.629171 0.175 Uiso 1 1 calc R . . . .
C33 C -0.6391(3) -0.3156(3) 0.59503(16) 0.146(4) Uani 1 1 d G . . . .
H33 H -0.659044 -0.345014 0.578658 0.175 Uiso 1 1 calc R . . . .
C34 C -0.5945(3) -0.2486(3) 0.58922(12) 0.125(3) Uani 1 1 d G . . . .
H34 H -0.584645 -0.233271 0.568975 0.149 Uiso 1 1 calc R . . . .
C35 C -0.5646(3) -0.2046(2) 0.61369(14) 0.108(2) Uani 1 1 d G . . . .
C30 C -0.5793(3) -0.2276(3) 0.64395(13) 0.113(3) Uani 1 1 d G . . . .
C55 C 0.1127(4) 0.4299(5) 0.57602(19) 0.103(2) Uani 1 1 d . . . . .
H55 H 0.112848 0.390105 0.578478 0.123 Uiso 1 1 calc R . . . .
N14 N 0.4527(4) 0.4443(4) 0.58470(18) 0.111(2) Uani 1 1 d . . . . .
C49 C -0.1516(4) 0.3433(5) 0.5609(3) 0.117(3) Uani 1 1 d . . . . .
H49 H -0.171494 0.316304 0.543780 0.141 Uiso 1 1 calc R . . . .
C53 C 0.1693(4) 0.5463(4) 0.56255(17) 0.093(2) Uani 1 1 d . . . . .
H53 H 0.207892 0.584587 0.556327 0.112 Uiso 1 1 calc R . . . .
N2 N -0.5985(4) 0.1734(4) 0.65769(18) 0.117(2) Uani 1 1 d . . . . .
N1 N -0.6095(6) 0.1508(6) 0.70794(19) 0.143(3) Uani 1 1 d . . . . .
C18 C -0.5217(7) 0.1968(5) 0.5240(2) 0.118(3) Uani 1 1 d . . . . .
H18 H -0.541650 0.200043 0.505870 0.141 Uiso 1 1 calc R . . . .
N11 N -0.4332(5) -0.0233(4) 0.5971(2) 0.130(3) Uani 1 1 d . . . . .
C78 C 0.6568(5) 0.4889(5) 0.4600(2) 0.111(3) Uani 1 1 d . . . . .
H78 H 0.634955 0.506982 0.449097 0.134 Uiso 1 1 calc R . . . .
C50 C 0.0545(4) 0.4331(5) 0.5812(2) 0.106(2) Uani 1 1 d . . . . .
H50 H 0.016155 0.395089 0.587934 0.127 Uiso 1 1 calc R . . . .
C47 C -0.0628(4) 0.4376(5) 0.5835(3) 0.126(3) Uani 1 1 d . . . . .
C21 C -0.4616(4) 0.1855(4) 0.57700(19) 0.099(2) Uani 1 1 d . . . . .
N4 N -0.7213(6) -0.0041(5) 0.60017(18) 0.139(3) Uani 1 1 d . . . . .
C52 C 0.1107(4) 0.5489(5) 0.5672(2) 0.116(3) Uani 1 1 d . . . . .
H52 H 0.109422 0.588060 0.564113 0.139 Uiso 1 1 calc R . . . .
C85 C 0.7483(4) 0.6178(4) 0.5178(2) 0.0899(19) Uani 1 1 d . . . . .
H85 H 0.708802 0.577299 0.519447 0.108 Uiso 1 1 calc R . . . .
C56 C 0.2324(4) 0.4839(5) 0.56085(18) 0.095(2) Uani 1 1 d . . . . .
C20 C -0.4283(5) 0.1941(4) 0.54888(19) 0.111(3) Uani 1 1 d . . . . .
H20 H -0.387076 0.196434 0.547773 0.134 Uiso 1 1 calc R . . . .
C19 C -0.4603(7) 0.1989(5) 0.5229(2) 0.137(4) Uani 1 1 d . . . . .
H19 H -0.439994 0.203824 0.503721 0.164 Uiso 1 1 calc R . . . .
C16 C -0.5205(5) 0.1847(4) 0.57852(18) 0.106(2) Uani 1 1 d . . . . .
C92 C 0.7141(4) 0.6625(5) 0.4410(2) 0.105(2) Uani 1 1 d . . . . .
H92 H 0.710457 0.677732 0.460426 0.126 Uiso 1 1 calc R . . . .
C98 C 0.7041(4) 0.6430(4) 0.3924(2) 0.102(2) Uani 1 1 d . . . . .
N7 N -0.6471(5) -0.0798(5) 0.57375(19) 0.131(3) Uani 1 1 d . . . . .
C43 C -0.2520(4) 0.2630(5) 0.5905(3) 0.112(3) Uani 1 1 d . . . . .
C48 C -0.0903(4) 0.3992(5) 0.5574(2) 0.117(3) Uani 1 1 d . . . . .
H48 H -0.068340 0.410601 0.538432 0.140 Uiso 1 1 calc R . . . .
C36 C -0.4349(5) 0.0314(5) 0.6055(2) 0.110(3) Uani 1 1 d . . . . .
H36 H -0.474619 0.032105 0.607333 0.132 Uiso 1 1 calc R . . . .
C17 C -0.5508(6) 0.1903(5) 0.5506(2) 0.122(3) Uani 1 1 d . . . . .
H17 H -0.591431 0.189232 0.551486 0.146 Uiso 1 1 calc R . . . .
C94 C 0.7544(7) 0.5720(6) 0.3882(3) 0.142(4) Uani 1 1 d . . . . .
H94 H 0.774575 0.549799 0.396880 0.171 Uiso 1 1 calc R . . . .
C8 C -0.6624(5) 0.0477(7) 0.60501(19) 0.122(3) Uani 1 1 d D . . . .
H8 H -0.622852 0.047224 0.602232 0.146 Uiso 1 1 calc R . . . .
C45 C -0.1556(5) 0.3668(5) 0.6143(3) 0.120(3) Uani 1 1 d . . . . .
H45 H -0.177393 0.356619 0.633253 0.144 Uiso 1 1 calc R . . . .
C15 C -0.4915(5) 0.1718(4) 0.62346(19) 0.110(3) Uani 1 1 d . . . . .
H15 H -0.492676 0.165542 0.644736 0.133 Uiso 1 1 calc R . . . .
C51 C 0.0528(4) 0.4886(5) 0.5769(2) 0.112(3) Uani 1 1 d . . . . .
C28 C -0.5462(7) -0.0421(4) 0.5498(2) 0.120(3) Uani 1 1 d . . . . .
C80 C 0.6709(3) 0.3674(3) 0.4998(2) 0.153(4) Uani 1 1 d . . . . .
H80 H 0.630760 0.327275 0.501060 0.184 Uiso 1 1 calc R . . . .
C81 C 0.7279(4) 0.3733(3) 0.5136(3) 0.249(11) Uani 1 1 d G . . . .
H81 H 0.725922 0.337251 0.523955 0.299 Uiso 1 1 calc R . . . .
C82 C 0.7878(3) 0.4333(4) 0.5117(3) 0.219(9) Uani 1 1 d G . . . .
H82 H 0.825956 0.437251 0.520923 0.263 Uiso 1 1 calc R . . . .
C83 C 0.7907(3) 0.4872(3) 0.4962(2) 0.140(4) Uani 1 1 d G . . . .
H83 H 0.830829 0.527275 0.494997 0.168 Uiso 1 1 calc R . . . .
C84 C 0.7337(3) 0.4812(3) 0.48250(14) 0.102(2) Uani 1 1 d G . . . .
C79 C 0.6738(3) 0.4213(3) 0.48431(14) 0.099(2) Uani 1 1 d G . . . .
C71 C 0.5996(5) 0.5183(5) 0.5828(2) 0.107(2) Uani 1 1 d . . . . .
H71 H 0.578239 0.542889 0.580230 0.128 Uiso 1 1 calc R . . . .
C23 C -0.6046(7) -0.0416(4) 0.5490(2) 0.122(3) Uani 1 1 d . . . . .
C25 C -0.5608(10) 0.0308(6) 0.5052(3) 0.159(6) Uani 1 1 d . . . . .
H25 H -0.562680 0.058831 0.490309 0.191 Uiso 1 1 calc R . . . .
C27 C -0.4958(9) -0.0079(5) 0.5284(3) 0.166(6) Uani 1 1 d . . . . .
H27 H -0.455740 -0.008023 0.529378 0.199 Uiso 1 1 calc R . . . .
C64 C 0.5140(5) 0.3832(4) 0.5239(2) 0.098(2) Uani 1 1 d . . . . .
H64 H 0.558947 0.415528 0.523909 0.118 Uiso 1 1 calc R . . . .
C7 C -0.6272(6) 0.1290(5) 0.67917(19) 0.147(4) Uani 1 1 d D . . . .
H7 H -0.658081 0.084766 0.674726 0.176 Uiso 1 1 calc R . . . .
C57 C 0.4338(4) 0.4698(4) 0.56144(18) 0.097(2) Uani 1 1 d . . . . .
H57 H 0.443563 0.467616 0.540764 0.117 Uiso 1 1 calc R . . . .
C22 C -0.6108(6) -0.1009(5) 0.58838(18) 0.115(3) Uani 1 1 d . . . . .
H22 H -0.625948 -0.127670 0.605904 0.138 Uiso 1 1 calc R . . . .
C46 C -0.0952(5) 0.4220(6) 0.6112(3) 0.136(4) Uani 1 1 d . . . . .
H46 H -0.075401 0.449622 0.628212 0.163 Uiso 1 1 calc R . . . .
C29 C -0.5082(5) -0.1228(4) 0.6448(2) 0.114(3) Uani 1 1 d . . . . .
H29 H -0.479088 -0.079835 0.651762 0.137 Uiso 1 1 calc R . . . .
B3 B 0.4917(5) 0.4050(6) 0.5813(2) 0.098(3) Uani 1 1 d . . . . .
H3 H 0.477391 0.371338 0.597654 0.118 Uiso 1 1 calc R . . . .
C73 C 0.6116(3) 0.3744(3) 0.59053(17) 0.128(3) Uani 1 1 d . . . . .
H73 H 0.570894 0.334850 0.589481 0.154 Uiso 1 1 calc R . . . .
C74 C 0.6701(4) 0.3726(3) 0.59501(19) 0.154(4) Uani 1 1 d G . . . .
H74 H 0.668563 0.331857 0.596952 0.185 Uiso 1 1 calc R . . . .
C75 C 0.7309(3) 0.4317(4) 0.59658(18) 0.148(4) Uani 1 1 d G . . . .
H75 H 0.770010 0.430465 0.599571 0.177 Uiso 1 1 calc R . . . .
C76 C 0.7331(3) 0.4925(3) 0.59367(16) 0.129(3) Uani 1 1 d G . . . .
H76 H 0.773788 0.532066 0.594719 0.155 Uiso 1 1 calc R . . . .
C77 C 0.6746(3) 0.4943(2) 0.58919(14) 0.106(2) Uani 1 1 d G . . . .
C72 C 0.6138(3) 0.4353(3) 0.58762(13) 0.104(2) Uani 1 1 d G . . . .
N12 N -0.3771(4) 0.0836(4) 0.6108(2) 0.117(2) Uani 1 1 d . . . . .
O9 O 0.7955(5) 0.6741(5) 0.6176(2) 0.190(4) Uani 1 1 d . . . . .
H9A H 0.837620 0.691476 0.616447 0.285 Uiso 1 1 d R . . . .
H9B H 0.787340 0.670716 0.636847 0.285 Uiso 1 1 d R . . . .
O7 O 0.5184(6) 0.5184(6) 0.500000 0.247(10) Uani 1 2 d S T P . .
B2 B -0.4946(8) -0.0912(6) 0.5876(3) 0.130(4) Uani 1 1 d . . . . .
H2 H -0.481129 -0.110876 0.571071 0.156 Uiso 1 1 calc R . . . .
B4 B 0.7735(5) 0.6006(5) 0.4610(2) 0.097(2) Uani 1 1 d . . . . .
H4 H 0.815826 0.606135 0.453440 0.117 Uiso 1 1 calc R . . . .
C24 C -0.6189(8) -0.0065(6) 0.5267(2) 0.159(5) Uani 1 1 d . . . . .
H24 H -0.658878 -0.006330 0.525436 0.191 Uiso 1 1 calc R . . . .
C26 C -0.5075(12) 0.0245(8) 0.5068(3) 0.188(7) Uani 1 1 d . . . . .
H26 H -0.475535 0.044861 0.491462 0.226 Uiso 1 1 calc R . . . .
C95 C 0.7397(10) 0.5693(9) 0.3554(5) 0.211(8) Uani 1 1 d . . . . .
H95 H 0.752033 0.545306 0.342392 0.253 Uiso 1 1 calc R . . . .
C96 C 0.7086(9) 0.6004(9) 0.3431(3) 0.196(7) Uani 1 1 d . . . . .
H96 H 0.698840 0.596844 0.322058 0.235 Uiso 1 1 calc R . . . .
C97 C 0.6913(7) 0.6385(6) 0.3626(3) 0.152(4) Uani 1 1 d . . . . .
H97 H 0.670607 0.660578 0.354311 0.182 Uiso 1 1 calc R . . . .
O8 O 0.5906(10) 0.5918(6) 0.4773(3) 0.301(10) Uani 1 1 d . . . . .
C61 C 0.3888(5) 0.4493(5) 0.66360(12) 0.171(5) Uani 1 1 d . . . . .
H61 H 0.387277 0.436528 0.684089 0.205 Uiso 1 1 calc R . . . .
C62 C 0.4237(4) 0.4345(4) 0.64187(15) 0.136(3) Uani 1 1 d G . . . .
H62 H 0.445483 0.411746 0.647821 0.164 Uiso 1 1 calc R . . . .
C63 C 0.4260(4) 0.4537(4) 0.61124(14) 0.120(3) Uani 1 1 d G . . . .
C58 C 0.3934(4) 0.4877(4) 0.60234(12) 0.122(3) Uani 1 1 d G . . . .
C59 C 0.3585(4) 0.5025(4) 0.62407(17) 0.152(4) Uani 1 1 d G . . . .
H59 H 0.336718 0.525263 0.618117 0.182 Uiso 1 1 calc R . . . .
C60 C 0.3562(5) 0.4834(5) 0.65470(15) 0.158(4) Uani 1 1 d G . . . .
H60 H 0.332894 0.493288 0.669236 0.190 Uiso 1 1 calc R . . . .
C68 C 0.3046(3) 0.2173(5) 0.5106(2) 0.196(7) Uani 1 1 d . . . . .
H68 H 0.268046 0.182577 0.500808 0.235 Uiso 1 1 calc R . . . .
C69 C 0.3641(4) 0.2546(5) 0.49463(16) 0.169(5) Uani 1 1 d G . . . .
H69 H 0.367288 0.244705 0.474085 0.202 Uiso 1 1 calc R . . . .
C70 C 0.4188(3) 0.3065(4) 0.50934(15) 0.114(3) Uani 1 1 d G . . . .
C65 C 0.4140(3) 0.3212(3) 0.54005(16) 0.117(3) Uani 1 1 d G . . . .
C66 C 0.3545(4) 0.2840(5) 0.55606(16) 0.158(4) Uani 1 1 d G . . . .
H66 H 0.351325 0.293871 0.576608 0.190 Uiso 1 1 calc R . . . .
C67 C 0.2998(3) 0.2321(5) 0.5414(2) 0.266(12) Uani 1 1 d G . . . .
H67 H 0.260064 0.207160 0.552070 0.319 Uiso 1 1 calc R . . . .
C11 C -0.8281(7) 0.0845(10) 0.6309(6) 0.51(4) Uani 1 1 d . U . . .
H11 H -0.847653 0.108551 0.638058 0.615 Uiso 1 1 calc R . . . .
C12 C -0.8674(5) 0.0168(10) 0.6246(6) 0.48(3) Uani 1 1 d G U . . .
H12 H -0.913331 -0.004346 0.627473 0.582 Uiso 1 1 calc R . . . .
C13 C -0.8382(5) -0.0192(8) 0.6139(5) 0.319(15) Uani 1 1 d G U . . .
H13 H -0.864506 -0.064430 0.609657 0.383 Uiso 1 1 calc R . . . .
C14 C -0.7696(5) 0.0125(7) 0.6096(4) 0.214(7) Uani 1 1 d DG U . . .
C9 C -0.7302(4) 0.0801(7) 0.6159(4) 0.214(7) Uani 1 1 d G U . . .
C10 C -0.7595(7) 0.1161(7) 0.6266(5) 0.286(12) Uani 1 1 d G U . . .
H10 H -0.733148 0.161363 0.630827 0.343 Uiso 1 1 calc R . . . .
C2 C -0.5167(6) 0.2648(6) 0.72338(17) 0.224(9) Uani 1 1 d . . . . .
H2A H -0.520104 0.255393 0.744419 0.269 Uiso 1 1 calc R . . . .
C1 C -0.5587(5) 0.2159(4) 0.70261(19) 0.164(5) Uani 1 1 d DG . . . .
C6 C -0.5537(5) 0.2299(5) 0.67116(18) 0.140(4) Uani 1 1 d G . . . .
C5 C -0.5067(6) 0.2928(5) 0.6605(2) 0.172(5) Uani 1 1 d G . . . .
H5 H -0.503350 0.302126 0.639445 0.206 Uiso 1 1 calc R . . . .
C4 C -0.4648(6) 0.3416(4) 0.6813(3) 0.225(9) Uani 1 1 d G . . . .
H4A H -0.433367 0.383680 0.674110 0.270 Uiso 1 1 calc R . . . .
C3 C -0.4698(6) 0.3276(5) 0.7127(3) 0.242(11) Uani 1 1 d G . . . .
H3A H -0.441743 0.360315 0.726597 0.290 Uiso 1 1 calc R . . . .
B1 B -0.6070(9) 0.1664(8) 0.6214(3) 0.134(4) Uani 1 1 d . . . . .
H1 H -0.613956 0.201936 0.613305 0.160 Uiso 1 1 calc R . . . .
C37 C -0.3634(4) -0.0022(4) 0.5936(3) 0.173(5) Uani 1 1 d . U . . .
C38 C -0.3274(6) -0.0322(5) 0.5840(4) 0.265(9) Uani 1 1 d G U . . .
H38 H -0.349569 -0.076952 0.578272 0.318 Uiso 1 1 calc R . . . .
C39 C -0.2581(6) 0.0046(7) 0.5828(5) 0.288(14) Uani 1 1 d G . . . .
H39 H -0.234047 -0.015490 0.576365 0.345 Uiso 1 1 calc R . . . .
C40 C -0.2249(4) 0.0714(7) 0.5913(5) 0.334(18) Uani 1 1 d G . . . .
H40 H -0.178622 0.096049 0.590574 0.401 Uiso 1 1 calc R . . . .
C41 C -0.2609(5) 0.1014(5) 0.6010(5) 0.291(15) Uani 1 1 d G . . . .
H41 H -0.238719 0.146126 0.606691 0.349 Uiso 1 1 calc R . . . .
C42 C -0.3302(5) 0.0646(5) 0.6021(4) 0.195(7) Uani 1 1 d G . . . .
O1 O -0.8059(9) -0.1335(7) 0.5537(3) 0.294(9) Uani 1 1 d . . . . .
H1A H -0.799198 -0.129981 0.534319 0.441 Uiso 1 1 d R . . . .
H1B H -0.848108 -0.155311 0.555559 0.441 Uiso 1 1 d R . . . .
C90 C 0.8608(8) 0.7753(6) 0.5405(2) 0.240(7) Uani 1 1 d . U . . .
H90 H 0.854343 0.784182 0.560802 0.287 Uiso 1 1 calc R . . . .
C91 C 0.8277(6) 0.7101(5) 0.5296(2) 0.194(6) Uani 1 1 d G U . . .
C86 C 0.8374(6) 0.6968(5) 0.4993(2) 0.186(5) Uani 1 1 d G U . . .
C87 C 0.8801(7) 0.7486(7) 0.4800(2) 0.250(7) Uani 1 1 d G U . . .
H87 H 0.886590 0.739633 0.459692 0.300 Uiso 1 1 calc R . . . .
C88 C 0.9132(8) 0.8137(6) 0.4909(3) 0.275(8) Uani 1 1 d G U . . .
H88 H 0.941830 0.848377 0.477968 0.330 Uiso 1 1 calc R . . . .
C89 C 0.9036(8) 0.8271(4) 0.5212(4) 0.292(9) Uani 1 1 d G U . . .
H89 H 0.925708 0.870653 0.528522 0.350 Uiso 1 1 calc R . . . .


_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
Zn3 O6 1.932(5) . ?
Zn3 N16 1.975(7) 6_556 ?
Zn3 N21 2.010(7) 6_556 ?
Zn3 N13 2.031(6) . ?
Zn2 N9 2.014(7) 4_556 ?
Zn2 O2 1.927(6) . ?
Zn2 N6 2.016(8) . ?
Zn2 N12 2.000(7) . ?
Zn4 N18 1.989(8) . ?
Zn4 N19 2.011(8) . ?
Zn4 N24 2.006(6) 6_556 ?
Zn4 O9 1.996(8) . ?
Zn1 N1 2.011(9) 4_556 ?
Zn1 N4 2.024(11) . ?
Zn1 N7 1.967(10) . ?
Zn1 O1 2.040(12) . ?
O6 C56 1.325(10) . ?
N16 C64 1.296(11) . ?
N16 C70 1.400(9) . ?
N20 C85 1.295(11) . ?
N20 B4 1.546(12) . ?
N20 C86 1.375(11) . ?
N22 C78 1.347(11) . ?
N22 C84 1.344(7) . ?
N22 B4 1.575(13) . ?
N18 C71 1.313(11) . ?
N18 C77 1.365(8) . ?
N21 C78 1.320(11) . ?
N21 C79 1.335(8) . ?
N00C O7 1.106(15) . ?
N00C O8 1.139(12) . ?
N00C O8 1.139(12) 6_556 ?
N5 C16 1.355(10) . ?
N5 C15 1.327(12) . ?
N5 B1 1.568(16) . ?
C54 C55 1.402(11) . ?
C54 C53 1.373(11) . ?
C54 C56 1.508(11) . ?
O5 C56 1.179(10) . ?
N9 C30 1.398(8) . ?
N9 C29 1.327(11) . ?
N23 C93 1.417(11) . ?
N23 C92 1.338(10) . ?
N23 B4 1.508(12) . ?
N19 C85 1.327(10) . ?
N19 C91 1.323(11) . ?
C93 C98 1.399(12) . ?
C93 C94 1.390(14) . ?
O2 C43 1.292(12) . ?
N13 C57 1.272(9) . ?
N13 C58 1.378(8) . ?
N10 C35 1.356(7) . ?
N10 C29 1.343(12) . ?
N10 B2 1.509(15) . ?
N3 C8 1.343(15) . ?
N3 C9 1.338(12) . ?
N3 B1 1.457(19) . ?
N17 C71 1.325(12) . ?
N17 B3 1.510(14) . ?
N17 C72 1.361(8) . ?
O4 C47 1.375(11) . ?
O4 C51 1.383(11) . ?
N15 C64 1.376(11) . ?
N15 B3 1.537(12) . ?
N15 C65 1.354(9) . ?
N24 C92 1.289(11) . ?
N24 C98 1.412(11) . ?
O3 C43 1.201(12) . ?
N6 C21 1.394(11) . ?
N6 C15 1.281(11) . ?
N8 C28 1.414(13) . ?
N8 C22 1.372(13) . ?
N8 B2 1.494(17) . ?
C44 C49 1.387(13) . ?
C44 C43 1.492(13) . ?
C44 C45 1.399(13) . ?
C31 C32 1.3900 . ?
C31 C30 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C30 1.3900 . ?
C55 C50 1.405(12) . ?
N14 C57 1.345(10) . ?
N14 B3 1.576(11) . ?
N14 C63 1.372(9) . ?
C49 C48 1.371(13) . ?
C53 C52 1.403(12) . ?
N2 C7 1.296(12) . ?
N2 C6 1.330(11) . ?
N2 B1 1.579(15) . ?
N1 C7 1.329(12) . ?
N1 C1 1.392(13) . ?
C18 C19 1.401(16) . ?
C18 C17 1.304(14) . ?
N11 C36 1.337(12) . ?
N11 B2 1.559(16) . ?
N11 C37 1.445(12) . ?
C50 C51 1.319(13) . ?
C47 C48 1.381(15) . ?
C47 C46 1.365(16) . ?
C21 C20 1.400(11) . ?
C21 C16 1.357(12) . ?
N4 C8 1.307(13) . ?
N4 C14 1.411(13) . ?
C52 C51 1.433(13) . ?
C20 C19 1.383(15) . ?
C16 C17 1.436(13) . ?
C98 C97 1.315(14) . ?
N7 C23 1.424(13) . ?
N7 C22 1.327(13) . ?
C36 N12 1.299(12) . ?
C94 C95 1.45(2) . ?
C45 C46 1.349(14) . ?
C28 C23 1.356(15) . ?
C28 C27 1.386(16) . ?
C80 C81 1.3900 . ?
C80 C79 1.3900 . ?
C81 C82 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C79 1.3900 . ?
C23 C24 1.405(16) . ?
C25 C24 1.50(2) . ?
C25 C26 1.31(2) . ?
C27 C26 1.31(2) . ?
C73 C74 1.3900 . ?
C73 C72 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C76 C77 1.3900 . ?
C77 C72 1.3900 . ?
N12 C42 1.413(10) . ?
C95 C96 1.36(2) . ?
C96 C97 1.418(16) . ?
C61 C62 1.3900 . ?
C61 C60 1.3900 . ?
C62 C63 1.3900 . ?
C63 C58 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C68 C69 1.3900 . ?
C68 C67 1.3900 . ?
C69 C70 1.3900 . ?
C70 C65 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C11 C12 1.3900 . ?
C11 C10 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C9 1.3900 . ?
C9 C10 1.3900 . ?
C2 C1 1.3900 . ?
C2 C3 1.3900 . ?
C1 C6 1.3900 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C90 C91 1.3900 . ?
C90 C89 1.3900 . ?
C91 C86 1.3900 . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?

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 Zn3 N16 114.0(2) . 6_556 ?
O6 Zn3 N21 100.3(2) . 6_556 ?
O6 Zn3 N13 121.6(3) . . ?
N16 Zn3 N21 103.1(3) 6_556 6_556 ?
N16 Zn3 N13 108.6(3) 6_556 . ?
N21 Zn3 N13 107.0(3) 6_556 . ?
N9 Zn2 N6 107.2(3) 4_556 . ?
O2 Zn2 N9 98.1(3) . 4_556 ?
O2 Zn2 N6 116.4(3) . . ?
O2 Zn2 N12 119.1(3) . . ?
N12 Zn2 N9 107.3(3) . 4_556 ?
N12 Zn2 N6 107.3(3) . . ?
N18 Zn4 N19 106.1(3) . . ?
N18 Zn4 N24 107.4(3) . 6_556 ?
N18 Zn4 O9 111.4(4) . . ?
N24 Zn4 N19 106.2(3) 6_556 . ?
O9 Zn4 N19 113.0(4) . . ?
O9 Zn4 N24 112.5(4) . 6_556 ?
N1 Zn1 N4 106.7(4) 4_556 . ?
N1 Zn1 O1 112.3(6) 4_556 . ?
N4 Zn1 O1 109.3(6) . . ?
N7 Zn1 N1 107.2(4) . 4_556 ?
N7 Zn1 N4 107.4(4) . . ?
N7 Zn1 O1 113.6(6) . . ?
C56 O6 Zn3 111.0(5) . . ?
C64 N16 Zn3 123.2(6) . 6_556 ?
C64 N16 C70 103.7(7) . . ?
C70 N16 Zn3 133.0(6) . 6_556 ?
C85 N20 B4 132.4(8) . . ?
C85 N20 C86 104.7(8) . . ?
C86 N20 B4 123.0(8) . . ?
C78 N22 B4 129.8(7) . . ?
C84 N22 C78 103.6(6) . . ?
C84 N22 B4 126.6(6) . . ?
C71 N18 Zn4 126.6(6) . . ?
C71 N18 C77 102.5(7) . . ?
C77 N18 Zn4 130.9(6) . . ?
C78 N21 Zn3 125.1(6) . 6_556 ?
C78 N21 C79 103.2(6) . . ?
C79 N21 Zn3 131.5(5) . 6_556 ?
O7 N00C O8 120.6(11) . 6_556 ?
O7 N00C O8 120.6(11) . . ?
O8 N00C O8 119(2) . 6_556 ?
C16 N5 B1 126.0(8) . . ?
C15 N5 C16 104.9(8) . . ?
C15 N5 B1 129.0(8) . . ?
C55 C54 C56 117.8(8) . . ?
C53 C54 C55 120.3(7) . . ?
C53 C54 C56 121.8(8) . . ?
C30 N9 Zn2 129.2(5) . 4_556 ?
C29 N9 Zn2 126.8(6) . 4_556 ?
C29 N9 C30 103.9(7) . . ?
C93 N23 B4 126.6(7) . . ?
C92 N23 C93 103.3(7) . . ?
C92 N23 B4 130.1(7) . . ?
C85 N19 Zn4 124.6(6) . . ?
C91 N19 Zn4 132.7(7) . . ?
C91 N19 C85 102.6(8) . . ?
C98 C93 N23 107.2(7) . . ?
C94 C93 N23 129.7(9) . . ?
C94 C93 C98 123.1(9) . . ?
C43 O2 Zn2 117.8(7) . . ?
C57 N13 Zn3 120.6(6) . . ?
C57 N13 C58 107.4(6) . . ?
C58 N13 Zn3 131.2(5) . . ?
C35 N10 B2 126.4(8) . . ?
C29 N10 C35 105.8(6) . . ?
C29 N10 B2 127.1(7) . . ?
C8 N3 B1 125.2(10) . . ?
C9 N3 C8 103.4(12) . . ?
C9 N3 B1 131.4(13) . . ?
C71 N17 B3 129.4(7) . . ?
C71 N17 C72 104.0(7) . . ?
C72 N17 B3 126.7(7) . . ?
C47 O4 C51 116.2(9) . . ?
C64 N15 B3 129.6(8) . . ?
C65 N15 C64 103.4(7) . . ?
C65 N15 B3 126.9(7) . . ?
C92 N24 Zn4 124.0(6) . 6_556 ?
C92 N24 C98 104.6(7) . . ?
C98 N24 Zn4 131.3(6) . 6_556 ?
C21 N6 Zn2 132.4(6) . . ?
C15 N6 Zn2 124.3(6) . . ?
C15 N6 C21 103.2(7) . . ?
C28 N8 B2 126.8(10) . . ?
C22 N8 C28 104.3(10) . . ?
C22 N8 B2 128.7(9) . . ?
C49 C44 C43 119.3(10) . . ?
C49 C44 C45 117.7(9) . . ?
C45 C44 C43 123.0(9) . . ?
C32 C31 C30 120.0 . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
N10 C35 C34 132.2(5) . . ?
N10 C35 C30 107.8(5) . . ?
C30 C35 C34 120.0 . . ?
C31 C30 N9 131.7(5) . . ?
C35 C30 N9 108.3(5) . . ?
C35 C30 C31 120.0 . . ?
C54 C55 C50 118.3(9) . . ?
C57 N14 B3 126.1(7) . . ?
C57 N14 C63 106.6(6) . . ?
C63 N14 B3 127.0(7) . . ?
C48 C49 C44 123.2(9) . . ?
C54 C53 C52 121.2(8) . . ?
C7 N2 C6 107.7(8) . . ?
C7 N2 B1 129.9(10) . . ?
C6 N2 B1 122.2(10) . . ?
C7 N1 Zn1 125.5(8) . 4_556 ?
C7 N1 C1 100.9(7) . . ?
C1 N1 Zn1 132.7(7) . 4_556 ?
C17 C18 C19 119.4(10) . . ?
C36 N11 B2 125.6(10) . . ?
C36 N11 C37 105.6(8) . . ?
C37 N11 B2 128.0(8) . . ?
N21 C78 N22 115.5(7) . . ?
C51 C50 C55 121.7(9) . . ?
O4 C47 C48 119.3(11) . . ?
C46 C47 O4 118.3(10) . . ?
C46 C47 C48 122.3(9) . . ?
N6 C21 C20 129.7(9) . . ?
C16 C21 N6 108.8(7) . . ?
C16 C21 C20 121.5(9) . . ?
C8 N4 Zn1 122.6(9) . . ?
C8 N4 C14 108.0(9) . . ?
C14 N4 Zn1 128.8(9) . . ?
C53 C52 C51 116.9(9) . . ?
N20 C85 N19 116.4(8) . . ?
O6 C56 C54 112.8(8) . . ?
O5 C56 O6 125.0(8) . . ?
O5 C56 C54 122.0(8) . . ?
C19 C20 C21 116.2(10) . . ?
C20 C19 C18 123.0(9) . . ?
N5 C16 C21 107.3(8) . . ?
N5 C16 C17 133.2(10) . . ?
C21 C16 C17 119.5(9) . . ?
N24 C92 N23 117.3(8) . . ?
C93 C98 N24 107.6(7) . . ?
C97 C98 C93 120.4(9) . . ?
C97 C98 N24 132.0(9) . . ?
C23 N7 Zn1 131.3(9) . . ?
C22 N7 Zn1 126.0(7) . . ?
C22 N7 C23 102.5(10) . . ?
O2 C43 C44 113.5(10) . . ?
O3 C43 O2 122.8(9) . . ?
O3 C43 C44 123.7(10) . . ?
C49 C48 C47 116.2(10) . . ?
N12 C36 N11 115.0(9) . . ?
C18 C17 C16 120.4(11) . . ?
C93 C94 C95 114.1(11) . . ?
N4 C8 N3 113.2(10) . . ?
C46 C45 C44 120.0(10) . . ?
N6 C15 N5 115.8(7) . . ?
O4 C51 C52 113.2(10) . . ?
C50 C51 O4 125.2(9) . . ?
C50 C51 C52 121.6(8) . . ?
C23 C28 N8 106.9(10) . . ?
C23 C28 C27 122.5(12) . . ?
C27 C28 N8 130.6(14) . . ?
C81 C80 C79 120.0 . . ?
C82 C81 C80 120.0 . . ?
C81 C82 C83 120.0 . . ?
C82 C83 C84 120.0 . . ?
N22 C84 C83 132.4(5) . . ?
N22 C84 C79 107.6(5) . . ?
C79 C84 C83 120.0 . . ?
N21 C79 C80 129.9(5) . . ?
N21 C79 C84 110.1(5) . . ?
C84 C79 C80 120.0 . . ?
N18 C71 N17 116.9(7) . . ?
C28 C23 N7 111.1(10) . . ?
C28 C23 C24 123.1(11) . . ?
C24 C23 N7 125.8(14) . . ?
C26 C25 C24 121.4(13) . . ?
C26 C27 C28 116.5(18) . . ?
N16 C64 N15 115.9(8) . . ?
N2 C7 N1 115.6(9) . . ?
N13 C57 N14 112.6(7) . . ?
N7 C22 N8 115.2(8) . . ?
C45 C46 C47 120.6(10) . . ?
N9 C29 N10 114.3(8) . . ?
N17 B3 N15 110.5(7) . . ?
N17 B3 N14 110.3(8) . . ?
N15 B3 N14 108.2(6) . . ?
C74 C73 C72 120.0 . . ?
C73 C74 C75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C75 C76 C77 120.0 . . ?
N18 C77 C76 130.4(5) . . ?
N18 C77 C72 109.6(5) . . ?
C72 C77 C76 120.0 . . ?
N17 C72 C73 133.0(5) . . ?
N17 C72 C77 107.0(5) . . ?
C77 C72 C73 120.0 . . ?
C36 N12 Zn2 123.8(6) . . ?
C36 N12 C42 105.1(8) . . ?
C42 N12 Zn2 130.6(6) . . ?
N10 B2 N11 110.6(9) . . ?
N8 B2 N10 110.2(11) . . ?
N8 B2 N11 110.0(9) . . ?
N20 B4 N22 105.3(7) . . ?
N23 B4 N20 112.2(7) . . ?
N23 B4 N22 107.3(7) . . ?
C23 C24 C25 110.9(14) . . ?
C27 C26 C25 125.3(18) . . ?
C96 C95 C94 122.4(12) . . ?
C95 C96 C97 119.1(13) . . ?
C98 C97 C96 120.8(11) . . ?
C62 C61 C60 120.0 . . ?
C63 C62 C61 120.0 . . ?
N14 C63 C62 134.1(5) . . ?
N14 C63 C58 105.8(5) . . ?
C62 C63 C58 120.0 . . ?
N13 C58 C63 107.5(5) . . ?
N13 C58 C59 132.5(5) . . ?
C63 C58 C59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C69 C68 C67 120.0 . . ?
C68 C69 C70 120.0 . . ?
C69 C70 N16 131.6(6) . . ?
C65 C70 N16 108.2(6) . . ?
C65 C70 C69 120.0 . . ?
N15 C65 C70 108.8(6) . . ?
N15 C65 C66 131.0(6) . . ?
C70 C65 C66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C12 C11 C10 120.0 . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C14 120.0 . . ?
C13 C14 N4 138.4(8) . . ?
C13 C14 C9 120.0 . . ?
C9 C14 N4 101.6(8) . . ?
N3 C9 C14 113.2(10) . . ?
N3 C9 C10 126.2(10) . . ?
C10 C9 C14 120.0 . . ?
C9 C10 C11 120.0 . . ?
C1 C2 C3 120.0 . . ?
C2 C1 N1 130.0(7) . . ?
C6 C1 N1 110.0(7) . . ?
C6 C1 C2 120.0 . . ?
N2 C6 C1 105.5(8) . . ?
N2 C6 C5 134.5(8) . . ?
C5 C6 C1 120.0 . . ?
C6 C5 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C3 C2 120.0 . . ?
N5 B1 N2 106.0(10) . . ?
N3 B1 N5 113.5(10) . . ?
N3 B1 N2 108.5(10) . . ?
C38 C37 N11 135.5(7) . . ?
C38 C37 C42 120.0 . . ?
C42 C37 N11 104.5(7) . . ?
C37 C38 C39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C40 C41 C42 120.0 . . ?
C37 C42 N12 109.5(7) . . ?
C41 C42 N12 130.5(7) . . ?
C41 C42 C37 120.0 . . ?
C91 C90 C89 120.0 . . ?
N19 C91 C90 125.4(9) . . ?
N19 C91 C86 111.1(8) . . ?
C86 C91 C90 120.0 . . ?
N20 C86 C91 105.2(8) . . ?
N20 C86 C87 130.9(9) . . ?
C91 C86 C87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C87 C88 C89 120.0 . . ?
C88 C89 C90 120.0 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.001 7584 1554 ' '
2 0.000 0.427 0.333 54 28 ' '
3 0.427 0.000 0.667 54 29 ' '
4 0.573 0.573 0.000 53 29 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT241_I                   
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C11 Check 
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure.
;
_vrf_PLAT242_I                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C10 Check 
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure(as above).
;
_vrf_PLAT341_I                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01545 Ang.  
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure(as above).
;
_vrf_PLAT420_I                   
;
PROBLEM: D-H Without Acceptor       O1       --H1A      .     Please Check 
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure(as above).There is no strong Q peak near the atom as a 
receptor..
;
# end Validation Reply Form
