# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_tim73-transstilbene-mtbe_a
_database_code_depnum_ccdc_archive 'CCDC 1545812'
_audit_update_record             
;
2017-04-24 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_tim73-transstilbene-mtbe_a 
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: These systems contain solvent accessible channels 
that will contain highly disordered guest and 
solvent molecules.
;
# end Validation Reply Form
_audit_creation_date             2017-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H24 I6 N12 Zn3, 2.04(C14 H12)'
_chemical_formula_sum            'C64.56 H48.48 I6 N12 Zn3'
_chemical_formula_weight         1949.83
_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 0.0000 0.0010 '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'
I I -1.9020 0.6870 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2610 0.5370 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.9049(14)
_cell_length_b                   14.9409(6)
_cell_length_c                   34.5319(14)
_cell_angle_alpha                90
_cell_angle_beta                 107.5655(8)
_cell_angle_gamma                90
_cell_volume                     17169.0(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    100
_cell_measurement_theta_max      14.206
_cell_measurement_theta_min      2.258
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.9515
_exptl_absorpt_correction_T_min  0.8844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0716 before and 0.0555 after correction. The Ratio of minimum to maximum transmission is 0.9295. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             7423
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            176286
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         14.380
_diffrn_reflns_theta_min         0.980
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus 1M CdTe Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 1M CdTe Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Huber three-circle goniometer with free kappa'
_diffrn_measurement_device_type  'Huber three-circle goniometer with free kappa'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Si 1 1 1'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13344
_reflns_number_total             15424
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL XT-2014/5 (Sheldrick, 2015)'
_refine_diff_density_max         1.965
_refine_diff_density_min         -1.692
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         15424
_refine_ls_number_restraints     573
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.018
_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)+(0.1106P)²+110.0348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1811
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Zn1-N7 \\sim Zn1A-N7
 with sigma of 0.02
 Zn3-N9 \\sim Zn3A-N9
 with sigma of 0.02
 C51-C56 \\sim C55-C56
 with sigma of 0.02
 C51-C52 \\sim C55-C54
 with sigma of 0.02
 C52-C53 \\sim C54-C53
 with sigma of 0.02
 C59-C60 \\sim C59-C64
 with sigma of 0.02
 C60-C61 \\sim C64-C63
 with sigma of 0.02
 C61-C62 \\sim C63-C62
 with sigma of 0.02
 C57-C56 \\sim C58-C59
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C70 \\sim C65 \\sim C66: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C71 \\sim C72: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C74 \\sim C75 \\sim C76: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(Zn1) = Uanis(Zn1A)
Uanis(I1) = Uanis(I1A)
Uanis(I2) = Uanis(I2A)
Uanis(Zn3) = Uanis(Zn3A)
Uanis(I5) = Uanis(I5A)
Uanis(I6) = Uanis(I6A)
Uanis(C44) = Uanis(C43A)
Uanis(C45) = Uanis(C42A)
Uanis(C46) = Uanis(C41A)
Uanis(C47) = Uanis(C40A)
Uanis(C48) = Uanis(C39A)
Uanis(C49) = Uanis(C38A)
Uanis(C50) = Uanis(C37A)
Uanis(C37) = Uanis(C50)
Uanis(C38) = Uanis(C49)
Uanis(C39) = Uanis(C48)
Uanis(C40) = Uanis(C47)
Uanis(C41) = Uanis(C46)
Uanis(C42) = Uanis(C45)
Uanis(C43) = Uanis(C44)
Uanis(C37A) = Uanis(C50A)
Uanis(C38A) = Uanis(C49A)
Uanis(C39A) = Uanis(C48A)
Uanis(C40A) = Uanis(C47A)
Uanis(C41A) = Uanis(C46A)
Uanis(C42A) = Uanis(C45A)
Uanis(C43A) = Uanis(C44A)
Uanis(C65) = Uanis(C65A)
Uanis(C66) = Uanis(C66A)
Uanis(C67) = Uanis(C67A)
Uanis(C68) = Uanis(C68A)
Uanis(C69) = Uanis(C69A)
Uanis(C70) = Uanis(C70A)
Uanis(C65A) = Uanis(C78A)
Uanis(C66A) = Uanis(C77A)
Uanis(C67A) = Uanis(C76A)
Uanis(C68A) = Uanis(C75A)
Uanis(C69A) = Uanis(C74A)
Uanis(C70A) = Uanis(C73A)
Uanis(C71A) = Uanis(C72A)
4. Rigid body (RIGU) restrains
 C42, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C46, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C51, C52, C53, C54, C55, C56, C57, C58, C59, C60, C61, C62, C63, C64
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C65, C66, C67, C68, C69, C70, C71, C72, C73, C74, C75, C76, C77, C78
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C37, C38, C39, C40, C41, C42, C43, C44, C45, C46, C47, C48, C49, C50} sigma
for 1-2: 0.01, 1-3: 0.02
{C37A, C38A, C39A, C40A, C41A, C42A, C43A, C44A, C45A, C46A, C47A, C48A, C49A,
C50A} sigma for 1-2: 0.01, 1-3: 0.02
{C65, C66, C67, C68, C69, C70, C71, C72, C73, C74, C75, C76, C77, C78} sigma
for 1-2: 0.01, 1-3: 0.02
{C65A, C66A, C67A, C68A, C69A, C70A, C71A, C72A, C73A, C74A, C75A, C76A, C77A,
C78A} sigma for 1-2: 0.01, 1-3: 0.02
as
{C51, C52, C53, C54, C55, C56, C57, C58, C59, C60, C61, C62, C63, C64}
6. Others
 Sof(Zn3A)=Sof(I5A)=Sof(I6A)=1-FVAR(1)
 Sof(Zn3)=Sof(I5)=Sof(I6)=FVAR(1)
 Sof(Zn1A)=Sof(I1A)=Sof(I2A)=1-FVAR(2)
 Sof(Zn1)=Sof(I1)=Sof(I2)=FVAR(2)
 Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=
 Sof(C41)=Sof(H41)=Sof(C42)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=Sof(C45)=
 Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=
 Sof(C50)=Sof(H50)=FVAR(3)
 Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=
 Sof(C55)=Sof(H55)=Sof(C56)=Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58)=Sof(C59)=
 Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=
 Sof(C64)=Sof(H64)=FVAR(4)
 Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=
 Sof(H40A)=Sof(C41A)=Sof(H41A)=Sof(C42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=
 Sof(H44A)=Sof(C45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=
 Sof(H48A)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=FVAR(5)
 Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(H67)=Sof(C68)=Sof(H68)=
 Sof(C69)=Sof(H69)=Sof(C70)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(H72)=Sof(C73)=
 Sof(C74)=Sof(H74)=Sof(C75)=Sof(H75)=Sof(C76)=Sof(H76)=Sof(C77)=Sof(H77)=
 Sof(C78)=Sof(H78)=FVAR(6)
 Sof(C65A)=Sof(H65A)=Sof(C66A)=Sof(H66A)=Sof(C67A)=Sof(H67A)=Sof(C68A)=
 Sof(H68A)=Sof(C69A)=Sof(H69A)=Sof(C70A)=Sof(C71A)=Sof(H71A)=Sof(C72A)=
 Sof(H72A)=Sof(C73A)=Sof(C74A)=Sof(H74A)=Sof(C75A)=Sof(H75A)=Sof(C76A)=
 Sof(H76A)=Sof(C77A)=Sof(H77A)=Sof(C78A)=Sof(H78A)=FVAR(7)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C46(H46),
  C47(H47), C48(H48), C49(H49), C50(H50), C37A(H37A), C38A(H38A), C39A(H39A),
 C40A(H40A), C41A(H41A), C43A(H43A), C44A(H44A), C46A(H46A), C47A(H47A),
 C48A(H48A), C49A(H49A), C50A(H50A), C51(H51), C52(H52), C53(H53), C54(H54),
 C55(H55), C57(H57), C58(H58), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64),
  C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C71(H71), C72(H72),
 C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C65A(H65A), C66A(H66A),
 C67A(H67A), C68A(H68A), C69A(H69A), C71A(H71A), C72A(H72A), C74A(H74A),
 C75A(H75A), C76A(H76A), C77A(H77A), C78A(H78A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.66754(17) 0.3601(2) 0.26672(14) 0.0485(5) Uani 0.832(8) 1 d D . P A 1
I1 I 0.61741(8) 0.32887(12) 0.19665(4) 0.0701(4) Uani 0.832(8) 1 d . . P A 1
I2 I 0.73229(8) 0.26134(10) 0.28833(5) 0.0599(3) Uani 0.832(8) 1 d . . P A 1
Zn1A Zn 0.6676(9) 0.3465(14) 0.2666(7) 0.0485(5) Uani 0.168(8) 1 d D . P A 2
I1A I 0.6061(3) 0.3455(5) 0.2016(2) 0.0701(4) Uani 0.168(8) 1 d . . P A 2
I2A I 0.7217(3) 0.2566(6) 0.2863(3) 0.0599(3) Uani 0.168(8) 1 d . . P A 2
Zn2 Zn 0.38615(2) 0.57583(4) 0.43810(2) 0.04689(17) Uani 1 1 d . . . . .
I3 I 0.39943(2) 0.72915(3) 0.41170(2) 0.06568(16) Uani 1 1 d . . . . .
I4 I 0.36822(2) 0.55250(3) 0.50363(2) 0.06271(15) Uani 1 1 d . . . . .
Zn3 Zn 0.6093(2) -0.1125(4) 0.57714(17) 0.0539(3) Uani 0.1608(17) 1 d D . P B 1
I5 I 0.5445(2) -0.1616(4) 0.58793(18) 0.1187(5) Uani 0.1608(17) 1 d . . P B 1
I6 I 0.6603(2) -0.2116(3) 0.55811(14) 0.0896(3) Uani 0.1608(17) 1 d . . P B 1
Zn3A Zn 0.62763(4) -0.11460(6) 0.57292(3) 0.0539(3) Uani 0.8392(17) 1 d D . P B
2
I5A I 0.56414(4) -0.19569(8) 0.57433(3) 0.1187(5) Uani 0.8392(17) 1 d . . P B 2
I6A I 0.68834(4) -0.19201(5) 0.56084(2) 0.0896(3) Uani 0.8392(17) 1 d . . P B 2
N1 N 0.64593(17) 1.0500(3) 0.12919(15) 0.0526(12) Uani 1 1 d . . . . .
N2 N 0.67966(14) 0.4948(3) 0.27038(14) 0.0433(10) Uani 1 1 d . . . . .
N3 N 0.84047(14) 1.0172(3) 0.39236(14) 0.0450(10) Uani 1 1 d . . . . .
N4 N 0.68329(14) 0.8226(3) 0.24176(14) 0.0432(10) Uani 1 1 d . . . . .
N5 N 0.73460(14) 0.8087(3) 0.30583(13) 0.0410(9) Uani 1 1 d . . . . .
N6 N 0.72536(15) 0.9467(3) 0.26930(14) 0.0445(10) Uani 1 1 d . . . . .
N7 N 0.64267(16) 0.3465(3) 0.31377(17) 0.0547(12) Uani 1 1 d D . . . .
N8 N 0.43479(14) 0.4969(3) 0.43767(15) 0.0470(11) Uani 1 1 d . . . . .
N9 N 0.61001(18) -0.0052(3) 0.53411(15) 0.0564(13) Uani 1 1 d D . . . .
N10 N 0.55201(14) 0.3560(3) 0.40330(15) 0.0479(11) Uani 1 1 d . . . . .
N11 N 0.54570(13) 0.2709(3) 0.45968(14) 0.0425(10) Uani 1 1 d . . . . .
N12 N 0.59860(15) 0.2384(3) 0.43119(14) 0.0472(11) Uani 1 1 d . . . . .
C1 C 0.6359(2) 0.9644(4) 0.13312(18) 0.0557(15) Uani 1 1 d . . . . .
H1 H 0.6181 0.9351 0.1103 0.067 Uiso 1 1 calc R . . . .
C2 C 0.6504(2) 0.9172(4) 0.16920(18) 0.0523(14) Uani 1 1 d . . . . .
H2 H 0.6426 0.8568 0.1709 0.063 Uiso 1 1 calc R . . . .
C3 C 0.67633(18) 0.9587(4) 0.20249(17) 0.0463(13) Uani 1 1 d . . . . .
C4 C 0.6865(2) 1.0486(4) 0.19861(18) 0.0572(16) Uani 1 1 d . . . . .
H4 H 0.7044 1.0794 0.2209 0.069 Uiso 1 1 calc R . . . .
C5 C 0.6702(2) 1.0912(4) 0.16189(19) 0.0596(17) Uani 1 1 d . . . . .
H5 H 0.6764 1.1526 0.1597 0.071 Uiso 1 1 calc R . . . .
C6 C 0.7033(2) 0.5330(4) 0.3038(2) 0.0665(19) Uani 1 1 d . . . . .
H6 H 0.7146 0.4959 0.3267 0.080 Uiso 1 1 calc R . . . .
C7 C 0.7125(2) 0.6238(4) 0.3074(2) 0.0591(16) Uani 1 1 d . . . . .
H7 H 0.7301 0.6476 0.3318 0.071 Uiso 1 1 calc R . . . .
C8 C 0.69520(16) 0.6784(3) 0.27443(16) 0.0391(11) Uani 1 1 d . . . . .
C9 C 0.6703(2) 0.6395(4) 0.2401(2) 0.069(2) Uani 1 1 d . . . . .
H9 H 0.6578 0.6751 0.2169 0.083 Uiso 1 1 calc R . . . .
C10 C 0.6634(2) 0.5478(4) 0.2392(2) 0.0661(19) Uani 1 1 d . . . . .
H10 H 0.6461 0.5221 0.2150 0.079 Uiso 1 1 calc R . . . .
C11 C 0.81530(19) 1.0661(4) 0.3626(2) 0.0557(15) Uani 1 1 d . . . . .
H11 H 0.8198 1.1287 0.3620 0.067 Uiso 1 1 calc R . . . .
C12 C 0.78350(18) 1.0295(4) 0.33323(19) 0.0526(14) Uani 1 1 d . . . . .
H12 H 0.7664 1.0663 0.3128 0.063 Uiso 1 1 calc R . . . .
C13 C 0.77648(16) 0.9372(3) 0.33371(16) 0.0411(11) Uani 1 1 d . . . . .
C14 C 0.80201(19) 0.8870(4) 0.36456(18) 0.0511(14) Uani 1 1 d . . . . .
H14 H 0.7979 0.8244 0.3661 0.061 Uiso 1 1 calc R . . . .
C15 C 0.83353(19) 0.9286(4) 0.39319(18) 0.0519(14) Uani 1 1 d . . . . .
H15 H 0.8509 0.8935 0.4142 0.062 Uiso 1 1 calc R . . . .
C16 C 0.69552(17) 0.9073(3) 0.24041(16) 0.0435(12) Uani 1 1 d . . . . .
C17 C 0.70439(16) 0.7757(3) 0.27412(15) 0.0402(11) Uani 1 1 d . . . . .
C18 C 0.74327(16) 0.8954(3) 0.30139(15) 0.0397(11) Uani 1 1 d . . . . .
C19 C 0.6054(3) 0.3743(8) 0.3092(3) 0.109(4) Uani 1 1 d . . . . .
H19 H 0.5915 0.4035 0.2846 0.131 Uiso 1 1 calc R . . . .
C20 C 0.5857(3) 0.3634(8) 0.3377(3) 0.103(4) Uani 1 1 d . . . . .
H20 H 0.5590 0.3846 0.3326 0.123 Uiso 1 1 calc R . . . .
C21 C 0.60501(19) 0.3216(4) 0.3736(2) 0.0528(14) Uani 1 1 d . . . . .
C22 C 0.6445(2) 0.2967(5) 0.3801(2) 0.0600(16) Uani 1 1 d . . . . .
H22 H 0.6593 0.2704 0.4052 0.072 Uiso 1 1 calc R . . . .
C23 C 0.6623(2) 0.3103(5) 0.3497(2) 0.0639(17) Uani 1 1 d . . . . .
H23 H 0.6895 0.2931 0.3546 0.077 Uiso 1 1 calc R . . . .
C24 C 0.45443(19) 0.4444(4) 0.4689(2) 0.0535(14) Uani 1 1 d . . . . .
H24 H 0.4455 0.4430 0.4923 0.064 Uiso 1 1 calc R . . . .
C25 C 0.48712(19) 0.3922(4) 0.46846(19) 0.0519(14) Uani 1 1 d . . . . .
H25 H 0.5000 0.3550 0.4910 0.062 Uiso 1 1 calc R . . . .
C26 C 0.50085(16) 0.3950(4) 0.43474(18) 0.0460(12) Uani 1 1 d . . . . .
C27 C 0.4807(2) 0.4501(5) 0.4027(2) 0.0685(19) Uani 1 1 d . . . . .
H27 H 0.4894 0.4545 0.3792 0.082 Uiso 1 1 calc R . . . .
C28 C 0.4482(2) 0.4981(5) 0.4053(2) 0.0684(19) Uani 1 1 d . . . . .
H28 H 0.4344 0.5344 0.3828 0.082 Uiso 1 1 calc R . . . .
C29 C 0.6371(2) 0.0346(4) 0.51990(19) 0.0581(16) Uani 1 1 d . . . . .
H29 H 0.6637 0.0117 0.5274 0.070 Uiso 1 1 calc R . . . .
C30 C 0.62790(19) 0.1084(4) 0.49453(18) 0.0527(14) Uani 1 1 d . . . . .
H30 H 0.6476 0.1349 0.4843 0.063 Uiso 1 1 calc R . . . .
C31 C 0.58902(18) 0.1429(4) 0.48436(16) 0.0450(12) Uani 1 1 d . . . . .
C32 C 0.5604(2) 0.1023(4) 0.49930(18) 0.0534(14) Uani 1 1 d . . . . .
H32 H 0.5338 0.1248 0.4930 0.064 Uiso 1 1 calc R . . . .
C33 C 0.5727(2) 0.0272(4) 0.52402(19) 0.0586(16) Uani 1 1 d . . . . .
H33 H 0.5535 -0.0021 0.5341 0.070 Uiso 1 1 calc R . . . .
C34 C 0.58429(17) 0.3050(4) 0.40476(18) 0.0476(13) Uani 1 1 d . . . . .
C35 C 0.53493(16) 0.3378(4) 0.43254(17) 0.0437(12) Uani 1 1 d . . . . .
C36 C 0.57743(17) 0.2226(4) 0.45708(17) 0.0435(12) Uani 1 1 d . . . . .
C37 C 0.280(2) 0.793(3) 0.4403(19) 0.067(6) Uani 0.288(7) 1 d D . P C -1
H37 H 0.2891 0.7336 0.4460 0.080 Uiso 0.288(7) 1 calc R . P C -1
C38 C 0.2902(15) 0.840(3) 0.4088(12) 0.056(5) Uani 0.288(7) 1 d D . P C -1
H38 H 0.3079 0.8151 0.3956 0.067 Uiso 0.288(7) 1 calc R . P C -1
C39 C 0.273(3) 0.922(4) 0.3990(19) 0.063(6) Uani 0.288(7) 1 d D . P C -1
H39 H 0.2745 0.9521 0.3752 0.076 Uiso 0.288(7) 1 calc R . P C -1
C40 C 0.2537(16) 0.962(3) 0.4241(10) 0.069(8) Uani 0.288(7) 1 d D . P C -1
H40 H 0.2476 1.0239 0.4217 0.082 Uiso 0.288(7) 1 calc R . P C -1
C41 C 0.2429(15) 0.910(2) 0.4530(11) 0.057(6) Uani 0.288(7) 1 d D . P C -1
H41 H 0.2251 0.9339 0.4663 0.068 Uiso 0.288(7) 1 calc R . P C -1
C42 C 0.2576(17) 0.827(3) 0.4621(13) 0.062(6) Uani 0.288(7) 1 d D U P C -1
C43 C 0.2473(16) 0.785(3) 0.4962(12) 0.059(6) Uani 0.288(7) 1 d D U P C -1
H43 H 0.2300 0.8191 0.5071 0.071 Uiso 0.288(7) 1 calc R . P C -1
C44 C 0.2585(16) 0.709(3) 0.5133(12) 0.059(6) Uani 0.288(7) 1 d D . P C -1
H44 H 0.2766 0.6758 0.5032 0.071 Uiso 0.288(7) 1 calc R . P C -1
C45 C 0.2468(18) 0.666(2) 0.5470(13) 0.062(6) Uani 0.288(7) 1 d D . P C -1
C46 C 0.2581(15) 0.574(2) 0.5574(11) 0.057(6) Uani 0.288(7) 1 d D U P C -1
H46 H 0.2723 0.5413 0.5424 0.068 Uiso 0.288(7) 1 calc R . P C -1
C47 C 0.2482(17) 0.531(2) 0.5897(13) 0.069(8) Uani 0.288(7) 1 d D U P C -1
H47 H 0.2552 0.4709 0.5971 0.082 Uiso 0.288(7) 1 calc R . P C -1
C48 C 0.227(3) 0.584(4) 0.610(2) 0.063(6) Uani 0.288(7) 1 d D . P C -1
H48 H 0.2209 0.5581 0.6325 0.076 Uiso 0.288(7) 1 calc R . P C -1
C49 C 0.2148(17) 0.674(3) 0.5997(15) 0.056(5) Uani 0.288(7) 1 d D . P C -1
H49 H 0.2029 0.7083 0.6163 0.067 Uiso 0.288(7) 1 calc R . P C -1
C50 C 0.220(2) 0.710(3) 0.5662(19) 0.067(6) Uani 0.288(7) 1 d D . P C -1
H50 H 0.2064 0.7630 0.5550 0.080 Uiso 0.288(7) 1 calc R . P C -1
C37A C 0.2491(14) 0.615(3) 0.5480(12) 0.067(6) Uani 0.210(7) 1 d D . P D -2
H37A H 0.2636 0.5915 0.5311 0.080 Uiso 0.210(7) 1 calc R . P D -2
C38A C 0.2470(17) 0.563(3) 0.5821(15) 0.056(5) Uani 0.210(7) 1 d D . P D -2
H38A H 0.2628 0.5105 0.5905 0.067 Uiso 0.210(7) 1 calc R . P D -2
C39A C 0.221(2) 0.593(4) 0.602(2) 0.063(6) Uani 0.210(7) 1 d D . P D -2
H39A H 0.2131 0.5555 0.6200 0.076 Uiso 0.210(7) 1 calc R . P D -2
C40A C 0.206(2) 0.679(4) 0.5944(18) 0.069(8) Uani 0.210(7) 1 d D . P D -2
H40A H 0.1891 0.7024 0.6094 0.082 Uiso 0.210(7) 1 calc R . P D -2
C41A C 0.215(2) 0.732(3) 0.5647(14) 0.057(6) Uani 0.210(7) 1 d D . P D -2
H41A H 0.2088 0.7938 0.5632 0.068 Uiso 0.210(7) 1 calc R . P D -2
C42A C 0.2319(15) 0.695(3) 0.5385(12) 0.062(6) Uani 0.210(7) 1 d D . P D -2
C43A C 0.2371(19) 0.758(3) 0.5080(14) 0.059(6) Uani 0.210(7) 1 d D . P D -2
H43A H 0.2232 0.8136 0.5064 0.071 Uiso 0.210(7) 1 calc R . P D -2
C44A C 0.2577(18) 0.750(3) 0.4831(14) 0.059(6) Uani 0.210(7) 1 d D . P D -2
H44A H 0.2735 0.6973 0.4865 0.071 Uiso 0.210(7) 1 calc R . P D -2
C45A C 0.2609(19) 0.810(3) 0.4497(15) 0.062(6) Uani 0.210(7) 1 d D . P D -2
C46A C 0.2860(17) 0.781(3) 0.4253(13) 0.057(6) Uani 0.210(7) 1 d D . P D -2
H46A H 0.2974 0.7223 0.4291 0.068 Uiso 0.210(7) 1 calc R . P D -2
C47A C 0.294(2) 0.838(4) 0.3960(17) 0.069(8) Uani 0.210(7) 1 d D . P D -2
H47A H 0.3128 0.8238 0.3822 0.082 Uiso 0.210(7) 1 calc R . P D -2
C48A C 0.271(4) 0.918(6) 0.389(3) 0.063(6) Uani 0.210(7) 1 d D . P D -2
H48A H 0.2731 0.9541 0.3670 0.076 Uiso 0.210(7) 1 calc R . P D -2
C49A C 0.246(2) 0.948(4) 0.412(2) 0.056(5) Uani 0.210(7) 1 d D . P D -2
H49A H 0.2344 1.0055 0.4075 0.067 Uiso 0.210(7) 1 calc R . P D -2
C50A C 0.2395(13) 0.894(3) 0.4401(13) 0.067(6) Uani 0.210(7) 1 d D . P D -2
H50A H 0.2207 0.9103 0.4537 0.080 Uiso 0.210(7) 1 calc R . P D -2
C51 C 0.5921(7) 0.9289(14) 0.2522(7) 0.217(9) Uani 0.810(8) 1 d D U P E 1
H51 H 0.5797 0.8717 0.2488 0.260 Uiso 0.810(8) 1 calc R . P E 1
C52 C 0.5774(7) 0.9942(15) 0.2211(7) 0.249(11) Uani 0.810(8) 1 d D U P E 1
H52 H 0.5563 0.9815 0.1970 0.298 Uiso 0.810(8) 1 calc R . P E 1
C53 C 0.5957(7) 1.0758(13) 0.2281(7) 0.227(10) Uani 0.810(8) 1 d D U P E 1
H53 H 0.5848 1.1242 0.2103 0.272 Uiso 0.810(8) 1 calc R . P E 1
C54 C 0.6296(7) 1.0894(12) 0.2607(7) 0.216(9) Uani 0.810(8) 1 d D U P E 1
H54 H 0.6446 1.1432 0.2629 0.259 Uiso 0.810(8) 1 calc R . P E 1
C55 C 0.6416(6) 1.0227(12) 0.2904(7) 0.218(8) Uani 0.810(8) 1 d D U P E 1
H55 H 0.6636 1.0332 0.3140 0.262 Uiso 0.810(8) 1 calc R . P E 1
C56 C 0.6222(6) 0.9443(11) 0.2857(6) 0.197(8) Uani 0.810(8) 1 d D U P E 1
C57 C 0.6394(6) 0.8815(12) 0.3192(6) 0.200(8) Uani 0.810(8) 1 d D U P E 1
H57 H 0.6606 0.9033 0.3414 0.240 Uiso 0.810(8) 1 calc R . P E 1
C58 C 0.6285(6) 0.8009(12) 0.3213(6) 0.170(7) Uani 0.810(8) 1 d D U P E 1
H58 H 0.6074 0.7818 0.2983 0.204 Uiso 0.810(8) 1 calc R . P E 1
C59 C 0.6426(5) 0.7309(10) 0.3529(5) 0.142(5) Uani 0.810(8) 1 d D U P E 1
C60 C 0.6192(6) 0.6494(12) 0.3484(7) 0.180(8) Uani 0.810(8) 1 d D U P E 1
H60 H 0.5954 0.6435 0.3261 0.216 Uiso 0.810(8) 1 calc R . P E 1
C61 C 0.6311(8) 0.5788(15) 0.3765(8) 0.233(11) Uani 0.810(8) 1 d D U P E 1
H61 H 0.6177 0.5227 0.3730 0.279 Uiso 0.810(8) 1 calc R . P E 1
C62 C 0.6645(6) 0.5983(14) 0.4100(7) 0.199(9) Uani 0.810(8) 1 d D U P E 1
H62 H 0.6711 0.5566 0.4318 0.239 Uiso 0.810(8) 1 calc R . P E 1
C63 C 0.6894(6) 0.6753(15) 0.4141(7) 0.185(8) Uani 0.810(8) 1 d D U P E 1
H63 H 0.7123 0.6820 0.4372 0.222 Uiso 0.810(8) 1 calc R . P E 1
C64 C 0.6801(5) 0.7382(13) 0.3851(6) 0.153(6) Uani 0.810(8) 1 d D U P E 1
H64 H 0.6979 0.7867 0.3858 0.184 Uiso 0.810(8) 1 calc R . P E 1
C65 C 0.7128(5) 0.9248(16) 0.4572(7) 0.140(6) Uani 0.638(9) 1 d D U P F 1
H65 H 0.7123 0.8777 0.4754 0.168 Uiso 0.638(9) 1 calc R . P F 1
C66 C 0.7512(5) 0.9527(13) 0.4546(5) 0.105(4) Uani 0.638(9) 1 d D U P F 1
H66 H 0.7755 0.9238 0.4691 0.125 Uiso 0.638(9) 1 calc R . P F 1
C67 C 0.7502(4) 1.0239(13) 0.4297(6) 0.097(4) Uani 0.638(9) 1 d D U P F 1
H67 H 0.7747 1.0499 0.4289 0.116 Uiso 0.638(9) 1 calc R . P F 1
C68 C 0.7143(4) 1.0592(14) 0.4056(6) 0.125(6) Uani 0.638(9) 1 d D U P F 1
H68 H 0.7142 1.1033 0.3858 0.150 Uiso 0.638(9) 1 calc R . P F 1
C69 C 0.6781(5) 1.0292(12) 0.4109(6) 0.121(5) Uani 0.638(9) 1 d D U P F 1
H69 H 0.6536 1.0579 0.3968 0.145 Uiso 0.638(9) 1 calc R . P F 1
C70 C 0.6780(5) 0.9602(13) 0.4358(6) 0.116(5) Uani 0.638(9) 1 d D U P F 1
C71 C 0.6377(6) 0.923(2) 0.4306(13) 0.264(15) Uani 0.638(9) 1 d D U P F 1
H71 H 0.6159 0.9604 0.4166 0.317 Uiso 0.638(9) 1 calc R . P F 1
C72 C 0.6281(7) 0.8473(19) 0.4424(14) 0.269(14) Uani 0.638(9) 1 d D U P F 1
H72 H 0.6493 0.8051 0.4508 0.323 Uiso 0.638(9) 1 calc R . P F 1
C73 C 0.5886(6) 0.8159(15) 0.4450(7) 0.184(9) Uani 0.638(9) 1 d D U P F 1
C74 C 0.5826(8) 0.7195(16) 0.4462(13) 0.256(13) Uani 0.638(9) 1 d D U P F 1
H74 H 0.6049 0.6799 0.4520 0.307 Uiso 0.638(9) 1 calc R . P F 1
C75 C 0.5430(8) 0.6856(19) 0.4384(10) 0.222(11) Uani 0.638(9) 1 d D U P F 1
H75 H 0.5359 0.6251 0.4311 0.266 Uiso 0.638(9) 1 calc R . P F 1
C76 C 0.5155(8) 0.750(2) 0.4426(14) 0.271(14) Uani 0.638(9) 1 d D U P F 1
H76 H 0.4911 0.7288 0.4460 0.326 Uiso 0.638(9) 1 calc R . P F 1
C77 C 0.5200(7) 0.845(2) 0.4422(8) 0.205(10) Uani 0.638(9) 1 d D U P F 1
H77 H 0.4986 0.8844 0.4424 0.246 Uiso 0.638(9) 1 calc R . P F 1
C78 C 0.5555(7) 0.8767(18) 0.4417(11) 0.228(12) Uani 0.638(9) 1 d D U P F 1
H78 H 0.5591 0.9392 0.4391 0.273 Uiso 0.638(9) 1 calc R . P F 1
C65A C 0.701(2) 0.889(6) 0.461(5) 0.140(6) Uani 0.095(5) 1 d D . P G -2
H65A H 0.6812 0.8462 0.4624 0.168 Uiso 0.095(5) 1 calc R . P G -2
C66A C 0.688(2) 0.979(6) 0.450(3) 0.105(4) Uani 0.095(5) 1 d D . P G -2
H66A H 0.6633 1.0014 0.4508 0.125 Uiso 0.095(5) 1 calc R . P G -2
C67A C 0.715(2) 1.030(5) 0.437(3) 0.097(4) Uani 0.095(5) 1 d D . P G -2
H67A H 0.7064 1.0847 0.4236 0.116 Uiso 0.095(5) 1 calc R . P G -2
C68A C 0.754(2) 1.002(7) 0.445(5) 0.125(6) Uani 0.095(5) 1 d D . P G -2
H68A H 0.7738 1.0412 0.4401 0.150 Uiso 0.095(5) 1 calc R . P G -2
C69A C 0.765(2) 0.915(6) 0.459(4) 0.121(5) Uani 0.095(5) 1 d D . P G -2
H69A H 0.7908 0.8922 0.4602 0.145 Uiso 0.095(5) 1 calc R . P G -2
C70A C 0.739(2) 0.862(5) 0.470(4) 0.116(5) Uani 0.095(5) 1 d D . P G -2
C71A C 0.758(3) 0.786(7) 0.495(6) 0.092(17) Uani 0.095(5) 1 d D . P G -2
H71A H 0.7868 0.7875 0.5051 0.111 Uiso 0.095(5) 1 calc R . P G -2
C72A C 0.742(3) 0.717(7) 0.506(6) 0.092(17) Uani 0.095(5) 1 d D . P G -2
H72A H 0.7134 0.7186 0.4979 0.111 Uiso 0.095(5) 1 calc R . P G -2
C73A C 0.760(2) 0.634(6) 0.528(4) 0.116(5) Uani 0.095(5) 1 d D . P G -2
C74A C 0.733(2) 0.570(6) 0.537(4) 0.121(5) Uani 0.095(5) 1 d D . P G -2
H74A H 0.7045 0.5784 0.5268 0.145 Uiso 0.095(5) 1 calc R . P G -2
C75A C 0.748(2) 0.494(9) 0.562(6) 0.125(6) Uani 0.095(5) 1 d D . P G -2
H75A H 0.7311 0.4541 0.5705 0.150 Uiso 0.095(5) 1 calc R . P G -2
C76A C 0.790(2) 0.483(6) 0.572(3) 0.097(4) Uani 0.095(5) 1 d D . P G -2
H76A H 0.8013 0.4358 0.5900 0.116 Uiso 0.095(5) 1 calc R . P G -2
C77A C 0.816(2) 0.538(6) 0.557(4) 0.105(4) Uani 0.095(5) 1 d D . P G -2
H77A H 0.8422 0.5175 0.5590 0.125 Uiso 0.095(5) 1 calc R . P G -2
C78A C 0.803(2) 0.617(6) 0.542(5) 0.140(6) Uani 0.095(5) 1 d D . P G -2
H78A H 0.8211 0.6626 0.5393 0.168 Uiso 0.095(5) 1 calc R . P G -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 I1 2.565(6) . ?
Zn1 I2 2.612(6) . ?
Zn1 N2 2.053(6) . ?
Zn1 N7 2.070(6) . ?
Zn1A I1A 2.60(3) . ?
Zn1A I2A 2.25(3) . ?
Zn1A N2 2.25(2) . ?
Zn1A N7 2.063(16) . ?
Zn2 I3 2.5592(8) . ?
Zn2 I4 2.5471(9) . ?
Zn2 N3 2.070(5) 3_445 ?
Zn2 N8 2.071(5) . ?
Zn3 I5 2.510(9) . ?
Zn3 I6 2.549(8) . ?
Zn3 N1 2.086(8) 6_566 ?
Zn3 N9 2.191(8) . ?
Zn3A I5A 2.5390(14) . ?
Zn3A I6A 2.5564(14) . ?
Zn3A N1 2.089(5) 6_566 ?
Zn3A N9 2.085(5) . ?
N1 Zn3 2.086(8) 6_565 ?
N1 Zn3A 2.089(5) 6_565 ?
N1 C1 1.344(8) . ?
N1 C5 1.339(8) . ?
N2 C6 1.327(8) . ?
N2 C10 1.319(8) . ?
N3 Zn2 2.070(5) 3 ?
N3 C11 1.347(8) . ?
N3 C15 1.347(8) . ?
N4 C16 1.341(7) . ?
N4 C17 1.336(7) . ?
N5 C17 1.363(7) . ?
N5 C18 1.349(7) . ?
N6 C16 1.342(7) . ?
N6 C18 1.337(7) . ?
N7 C19 1.329(10) . ?
N7 C23 1.338(9) . ?
N8 C24 1.343(8) . ?
N8 C28 1.337(9) . ?
N9 C29 1.329(9) . ?
N9 C33 1.335(9) . ?
N10 C34 1.349(8) . ?
N10 C35 1.346(8) . ?
N11 C35 1.344(7) . ?
N11 C36 1.348(7) . ?
N12 C34 1.341(7) . ?
N12 C36 1.341(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(8) . ?
C3 C4 1.406(8) . ?
C3 C16 1.491(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.391(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(8) . ?
C8 C9 1.370(8) . ?
C8 C17 1.489(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(9) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.372(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.402(8) . ?
C13 C14 1.385(8) . ?
C13 C18 1.482(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(8) . ?
C15 H15 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.368(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(10) . ?
C21 C22 1.378(9) . ?
C21 C34 1.486(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(10) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.386(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(9) . ?
C26 C27 1.389(8) . ?
C26 C35 1.485(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.368(10) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.384(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(9) . ?
C31 C32 1.393(9) . ?
C31 C36 1.496(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(9) . ?
C33 H33 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.429(17) . ?
C37 C42 1.328(17) . ?
C38 H38 0.9500 . ?
C38 C39 1.365(17) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(16) . ?
C40 H40 0.9500 . ?
C40 C41 1.401(16) . ?
C41 H41 0.9500 . ?
C41 C42 1.344(16) . ?
C42 C43 1.469(15) . ?
C43 H43 0.9500 . ?
C43 C44 1.289(15) . ?
C44 H44 0.9500 . ?
C44 C45 1.487(15) . ?
C45 C46 1.455(17) . ?
C45 C50 1.449(18) . ?
C46 H46 0.9500 . ?
C46 C47 1.413(18) . ?
C47 H47 0.9500 . ?
C47 C48 1.403(19) . ?
C48 H48 0.9500 . ?
C48 C49 1.426(18) . ?
C49 H49 0.9500 . ?
C49 C50 1.336(18) . ?
C50 H50 0.9500 . ?
C37A H37A 0.9500 . ?
C37A C38A 1.432(17) . ?
C37A C42A 1.330(18) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.366(17) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.382(16) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.400(16) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.343(17) . ?
C42A C43A 1.470(15) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.282(16) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.485(15) . ?
C45A C46A 1.453(17) . ?
C45A C50A 1.448(18) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.412(18) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.402(19) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.425(18) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.336(18) . ?
C50A H50A 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.426(16) . ?
C51 C56 1.326(16) . ?
C52 H52 0.9500 . ?
C52 C53 1.363(15) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(15) . ?
C54 H54 0.9500 . ?
C54 C55 1.400(15) . ?
C55 H55 0.9500 . ?
C55 C56 1.338(15) . ?
C56 C57 1.470(14) . ?
C57 H57 0.9500 . ?
C57 C58 1.271(16) . ?
C58 H58 0.9500 . ?
C58 C59 1.484(14) . ?
C59 C60 1.449(15) . ?
C59 C64 1.445(16) . ?
C60 H60 0.9500 . ?
C60 C61 1.408(17) . ?
C61 H61 0.9500 . ?
C61 C62 1.404(17) . ?
C62 H62 0.9500 . ?
C62 C63 1.421(16) . ?
C63 H63 0.9500 . ?
C63 C64 1.340(17) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.430(16) . ?
C65 C70 1.326(17) . ?
C66 H66 0.9500 . ?
C66 C67 1.361(16) . ?
C67 H67 0.9500 . ?
C67 C68 1.381(15) . ?
C68 H68 0.9500 . ?
C68 C69 1.403(15) . ?
C69 H69 0.9500 . ?
C69 C70 1.343(16) . ?
C70 C71 1.472(15) . ?
C71 H71 0.9500 . ?
C71 C72 1.284(16) . ?
C72 H72 0.9500 . ?
C72 C73 1.484(15) . ?
C73 C74 1.457(17) . ?
C73 C78 1.447(17) . ?
C74 H74 0.9500 . ?
C74 C75 1.420(18) . ?
C75 H75 0.9500 . ?
C75 C76 1.403(19) . ?
C76 H76 0.9500 . ?
C76 C77 1.426(18) . ?
C77 H77 0.9500 . ?
C77 C78 1.331(18) . ?
C78 H78 0.9500 . ?
C65A H65A 0.9500 . ?
C65A C66A 1.431(17) . ?
C65A C70A 1.330(18) . ?
C66A H66A 0.9500 . ?
C66A C67A 1.365(17) . ?
C67A H67A 0.9500 . ?
C67A C68A 1.382(16) . ?
C68A H68A 0.9500 . ?
C68A C69A 1.400(16) . ?
C69A H69A 0.9500 . ?
C69A C70A 1.342(17) . ?
C70A C71A 1.470(16) . ?
C71A H71A 0.9500 . ?
C71A C72A 1.279(17) . ?
C72A H72A 0.9500 . ?
C72A C73A 1.485(16) . ?
C73A C74A 1.454(17) . ?
C73A C78A 1.448(18) . ?
C74A H74A 0.9500 . ?
C74A C75A 1.412(18) . ?
C75A H75A 0.9500 . ?
C75A C76A 1.403(19) . ?
C76A H76A 0.9500 . ?
C76A C77A 1.426(18) . ?
C77A H77A 0.9500 . ?
C77A C78A 1.338(19) . ?
C78A H78A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Zn1 I2 116.88(15) . . ?
N2 Zn1 I1 107.8(2) . . ?
N2 Zn1 I2 113.1(3) . . ?
N2 Zn1 N7 100.1(2) . . ?
N7 Zn1 I1 113.2(3) . . ?
N7 Zn1 I2 104.6(2) . . ?
I2A Zn1A I1A 131.1(10) . . ?
I2A Zn1A N2 116.4(13) . . ?
N2 Zn1A I1A 98.4(10) . . ?
N7 Zn1A I1A 104.3(12) . . ?
N7 Zn1A I2A 106.1(11) . . ?
N7 Zn1A N2 94.0(8) . . ?
I4 Zn2 I3 123.95(3) . . ?
N3 Zn2 I3 106.72(14) 3_445 . ?
N3 Zn2 I4 106.32(14) 3_445 . ?
N3 Zn2 N8 101.40(18) 3_445 . ?
N8 Zn2 I3 105.67(14) . . ?
N8 Zn2 I4 110.50(14) . . ?
I5 Zn3 I6 126.8(3) . . ?
N1 Zn3 I5 110.4(3) 6_566 . ?
N1 Zn3 I6 100.8(3) 6_566 . ?
N1 Zn3 N9 97.3(3) 6_566 . ?
N9 Zn3 I5 120.6(3) . . ?
N9 Zn3 I6 95.6(3) . . ?
I5A Zn3A I6A 123.95(5) . . ?
N1 Zn3A I5A 103.08(17) 6_566 . ?
N1 Zn3A I6A 108.95(17) 6_566 . ?
N9 Zn3A I5A 107.24(18) . . ?
N9 Zn3A I6A 110.37(18) . . ?
N9 Zn3A N1 100.59(19) . 6_566 ?
C1 N1 Zn3 113.7(4) . 6_565 ?
C1 N1 Zn3A 121.2(4) . 6_565 ?
C5 N1 Zn3 126.0(4) . 6_565 ?
C5 N1 Zn3A 120.6(4) . 6_565 ?
C5 N1 C1 118.1(5) . . ?
C6 N2 Zn1 122.5(4) . . ?
C6 N2 Zn1A 122.0(8) . . ?
C10 N2 Zn1 120.5(4) . . ?
C10 N2 Zn1A 121.1(8) . . ?
C10 N2 C6 117.0(5) . . ?
C11 N3 Zn2 121.8(4) . 3 ?
C15 N3 Zn2 120.1(4) . 3 ?
C15 N3 C11 118.0(5) . . ?
C17 N4 C16 115.0(5) . . ?
C18 N5 C17 113.7(4) . . ?
C18 N6 C16 115.3(5) . . ?
C19 N7 Zn1 120.3(5) . . ?
C19 N7 Zn1A 122.5(10) . . ?
C19 N7 C23 116.4(6) . . ?
C23 N7 Zn1 123.3(5) . . ?
C23 N7 Zn1A 120.8(10) . . ?
C24 N8 Zn2 123.2(4) . . ?
C28 N8 Zn2 119.6(4) . . ?
C28 N8 C24 117.2(5) . . ?
C29 N9 Zn3 137.1(5) . . ?
C29 N9 Zn3A 119.0(5) . . ?
C29 N9 C33 119.1(5) . . ?
C33 N9 Zn3 103.5(5) . . ?
C33 N9 Zn3A 121.9(5) . . ?
C35 N10 C34 114.3(5) . . ?
C35 N11 C36 114.5(5) . . ?
C34 N12 C36 114.7(5) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(5) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 118.1(5) . . ?
C2 C3 C16 120.6(5) . . ?
C4 C3 C16 121.1(5) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.9(5) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
N2 C6 H6 117.9 . . ?
N2 C6 C7 124.3(6) . . ?
C7 C6 H6 117.9 . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 118.1(6) . . ?
C8 C7 H7 121.0 . . ?
C7 C8 C17 122.7(5) . . ?
C9 C8 C7 117.8(5) . . ?
C9 C8 C17 119.4(5) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 119.9(6) . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 122.9(6) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N3 C11 H11 118.5 . . ?
N3 C11 C12 122.9(5) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.3(5) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C18 120.3(5) . . ?
C14 C13 C12 117.9(5) . . ?
C14 C13 C18 121.8(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(5) . . ?
C15 C14 H14 120.2 . . ?
N3 C15 C14 122.3(5) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N4 C16 N6 124.9(5) . . ?
N4 C16 C3 117.0(5) . . ?
N6 C16 C3 117.9(5) . . ?
N4 C17 N5 125.4(5) . . ?
N4 C17 C8 116.9(5) . . ?
N5 C17 C8 117.6(5) . . ?
N5 C18 C13 118.0(4) . . ?
N6 C18 N5 125.4(5) . . ?
N6 C18 C13 116.5(5) . . ?
N7 C19 H19 117.8 . . ?
N7 C19 C20 124.3(7) . . ?
C20 C19 H19 117.8 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.3(7) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 117.6(6) . . ?
C20 C21 C34 121.2(6) . . ?
C22 C21 C34 121.2(5) . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.5(6) . . ?
C23 C22 H22 120.2 . . ?
N7 C23 C22 122.7(6) . . ?
N7 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
N8 C24 H24 118.6 . . ?
N8 C24 C25 122.8(6) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.1(5) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C27 117.8(6) . . ?
C25 C26 C35 120.7(5) . . ?
C27 C26 C35 121.4(6) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.3(6) . . ?
C28 C27 H27 120.4 . . ?
N8 C28 C27 123.7(6) . . ?
N8 C28 H28 118.1 . . ?
C27 C28 H28 118.1 . . ?
N9 C29 H29 118.8 . . ?
N9 C29 C30 122.5(6) . . ?
C30 C29 H29 118.8 . . ?
C29 C30 H30 120.8 . . ?
C29 C30 C31 118.4(6) . . ?
C31 C30 H30 120.8 . . ?
C30 C31 C36 120.7(5) . . ?
C32 C31 C30 119.8(5) . . ?
C32 C31 C36 119.5(5) . . ?
C31 C32 H32 121.5 . . ?
C31 C32 C33 117.1(6) . . ?
C33 C32 H32 121.5 . . ?
N9 C33 C32 123.1(6) . . ?
N9 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
N10 C34 C21 117.5(5) . . ?
N12 C34 N10 125.5(5) . . ?
N12 C34 C21 117.0(5) . . ?
N10 C35 C26 117.7(5) . . ?
N11 C35 N10 125.4(5) . . ?
N11 C35 C26 116.9(5) . . ?
N11 C36 C31 117.1(5) . . ?
N12 C36 N11 125.4(5) . . ?
N12 C36 C31 117.4(5) . . ?
C38 C37 H37 117.6 . . ?
C42 C37 H37 117.6 . . ?
C42 C37 C38 124.9(18) . . ?
C37 C38 H38 122.1 . . ?
C39 C38 C37 115.8(18) . . ?
C39 C38 H38 122.1 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.3(17) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.9(19) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(18) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 C41 117.6(17) . . ?
C37 C42 C43 128.1(17) . . ?
C41 C42 C43 114.3(15) . . ?
C42 C43 H43 115.5 . . ?
C44 C43 C42 128.9(15) . . ?
C44 C43 H43 115.5 . . ?
C43 C44 H44 115.8 . . ?
C43 C44 C45 128.3(15) . . ?
C45 C44 H44 115.8 . . ?
C46 C45 C44 118.9(16) . . ?
C50 C45 C44 122.2(17) . . ?
C50 C45 C46 118.4(16) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.5(17) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 122.1 . . ?
C48 C47 C46 115.8(18) . . ?
C48 C47 H47 122.1 . . ?
C47 C48 H48 117.6 . . ?
C47 C48 C49 124.7(18) . . ?
C49 C48 H48 117.6 . . ?
C48 C49 H49 120.6 . . ?
C50 C49 C48 119(2) . . ?
C50 C49 H49 120.6 . . ?
C45 C50 H50 120.1 . . ?
C49 C50 C45 120(2) . . ?
C49 C50 H50 120.1 . . ?
C38A C37A H37A 117.9 . . ?
C42A C37A H37A 117.9 . . ?
C42A C37A C38A 124.2(19) . . ?
C37A C38A H38A 122.3 . . ?
C39A C38A C37A 115.4(18) . . ?
C39A C38A H38A 122.3 . . ?
C38A C39A H39A 120.0 . . ?
C38A C39A C40A 119.9(18) . . ?
C40A C39A H39A 120.0 . . ?
C39A C40A H40A 120.3 . . ?
C39A C40A C41A 119.3(18) . . ?
C41A C40A H40A 120.3 . . ?
C40A C41A H41A 119.6 . . ?
C42A C41A C40A 120.8(19) . . ?
C42A C41A H41A 119.6 . . ?
C37A C42A C41A 117.3(18) . . ?
C37A C42A C43A 127.6(18) . . ?
C41A C42A C43A 113.5(18) . . ?
C42A C43A H43A 115.3 . . ?
C44A C43A C42A 129.4(16) . . ?
C44A C43A H43A 115.3 . . ?
C43A C44A H44A 114.7 . . ?
C43A C44A C45A 130.6(17) . . ?
C45A C44A H44A 114.7 . . ?
C46A C45A C44A 118.2(17) . . ?
C50A C45A C44A 122.9(17) . . ?
C50A C45A C46A 118.9(16) . . ?
C45A C46A H46A 119.5 . . ?
C47A C46A C45A 121.0(18) . . ?
C47A C46A H46A 119.5 . . ?
C46A C47A H47A 122.5 . . ?
C48A C47A C46A 114.9(19) . . ?
C48A C47A H47A 122.5 . . ?
C47A C48A H48A 117.4 . . ?
C47A C48A C49A 125.1(19) . . ?
C49A C48A H48A 117.4 . . ?
C48A C49A H49A 120.4 . . ?
C50A C49A C48A 119(2) . . ?
C50A C49A H49A 120.4 . . ?
C45A C50A H50A 120.0 . . ?
C49A C50A C45A 120.0(19) . . ?
C49A C50A H50A 120.0 . . ?
C52 C51 H51 118.4 . . ?
C56 C51 H51 118.4 . . ?
C56 C51 C52 123.2(17) . . ?
C51 C52 H52 122.1 . . ?
C53 C52 C51 115.8(16) . . ?
C53 C52 H52 122.1 . . ?
C52 C53 H53 119.5 . . ?
C52 C53 C54 121.0(16) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 120.5 . . ?
C53 C54 C55 119.1(16) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.3(16) . . ?
C56 C55 H55 119.8 . . ?
C51 C56 C55 119.8(16) . . ?
C51 C56 C57 127.0(16) . . ?
C55 C56 C57 113.1(15) . . ?
C56 C57 H57 116.8 . . ?
C58 C57 C56 126.4(16) . . ?
C58 C57 H57 116.8 . . ?
C57 C58 H58 113.9 . . ?
C57 C58 C59 132.2(17) . . ?
C59 C58 H58 113.9 . . ?
C60 C59 C58 117.5(14) . . ?
C64 C59 C58 122.4(14) . . ?
C64 C59 C60 119.9(14) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 120.9(16) . . ?
C61 C60 H60 119.5 . . ?
C60 C61 H61 122.8 . . ?
C62 C61 C60 114.4(17) . . ?
C62 C61 H61 122.8 . . ?
C61 C62 H62 117.3 . . ?
C61 C62 C63 125.5(18) . . ?
C63 C62 H62 117.3 . . ?
C62 C63 H63 120.3 . . ?
C64 C63 C62 119.4(19) . . ?
C64 C63 H63 120.3 . . ?
C59 C64 H64 120.7 . . ?
C63 C64 C59 118.7(17) . . ?
C63 C64 H64 120.7 . . ?
C66 C65 H65 117.7 . . ?
C70 C65 H65 117.7 . . ?
C70 C65 C66 124.5(17) . . ?
C65 C66 H66 122.6 . . ?
C67 C66 C65 114.9(15) . . ?
C67 C66 H66 122.6 . . ?
C66 C67 H67 119.2 . . ?
C66 C67 C68 121.7(14) . . ?
C68 C67 H67 119.2 . . ?
C67 C68 H68 120.4 . . ?
C67 C68 C69 119.2(15) . . ?
C69 C68 H68 120.4 . . ?
C68 C69 H69 119.8 . . ?
C70 C69 C68 120.4(16) . . ?
C70 C69 H69 119.8 . . ?
C65 C70 C69 118.9(15) . . ?
C65 C70 C71 126.9(16) . . ?
C69 C70 C71 113.4(15) . . ?
C70 C71 H71 115.6 . . ?
C72 C71 C70 128.7(18) . . ?
C72 C71 H71 115.6 . . ?
C71 C72 H72 115.3 . . ?
C71 C72 C73 129.5(18) . . ?
C73 C72 H72 115.3 . . ?
C74 C73 C72 117.3(16) . . ?
C78 C73 C72 122.0(16) . . ?
C78 C73 C74 120.3(15) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 C73 119.2(18) . . ?
C75 C74 H74 120.4 . . ?
C74 C75 H75 123.5 . . ?
C76 C75 C74 113.0(19) . . ?
C76 C75 H75 123.5 . . ?
C75 C76 H76 116.4 . . ?
C75 C76 C77 127.2(19) . . ?
C77 C76 H76 116.4 . . ?
C76 C77 H77 121.4 . . ?
C78 C77 C76 117(2) . . ?
C78 C77 H77 121.4 . . ?
C73 C78 H78 119.9 . . ?
C77 C78 C73 120.2(19) . . ?
C77 C78 H78 119.9 . . ?
C66A C65A H65A 118.4 . . ?
C70A C65A H65A 118.4 . . ?
C70A C65A C66A 123(2) . . ?
C65A C66A H66A 122.3 . . ?
C67A C66A C65A 115.4(19) . . ?
C67A C66A H66A 122.3 . . ?
C66A C67A H67A 119.9 . . ?
C66A C67A C68A 120(2) . . ?
C68A C67A H67A 119.9 . . ?
C67A C68A H68A 120.3 . . ?
C67A C68A C69A 119(2) . . ?
C69A C68A H68A 120.3 . . ?
C68A C69A H69A 119.6 . . ?
C70A C69A C68A 121(2) . . ?
C70A C69A H69A 119.6 . . ?
C65A C70A C69A 118.0(18) . . ?
C65A C70A C71A 128(2) . . ?
C69A C70A C71A 113.5(18) . . ?
C70A C71A H71A 115.5 . . ?
C72A C71A C70A 129(2) . . ?
C72A C71A H71A 115.5 . . ?
C71A C72A H72A 114.4 . . ?
C71A C72A C73A 131(2) . . ?
C73A C72A H72A 114.4 . . ?
C74A C73A C72A 117.7(18) . . ?
C78A C73A C72A 123.0(18) . . ?
C78A C73A C74A 119.3(17) . . ?
C73A C74A H74A 119.6 . . ?
C75A C74A C73A 121(2) . . ?
C75A C74A H74A 119.6 . . ?
C74A C75A H75A 122.7 . . ?
C76A C75A C74A 114.6(19) . . ?
C76A C75A H75A 122.7 . . ?
C75A C76A H76A 117.4 . . ?
C75A C76A C77A 125(2) . . ?
C77A C76A H76A 117.4 . . ?
C76A C77A H77A 120.9 . . ?
C78A C77A C76A 118(2) . . ?
C78A C77A H77A 120.9 . . ?
C73A C78A H78A 120.5 . . ?
C77A C78A C73A 119(2) . . ?
C77A C78A H78A 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N2 C6 C7 179.5(6) . . . . ?
Zn1 N2 C10 C9 179.6(7) . . . . ?
Zn1 N7 C19 C20 176.1(11) . . . . ?
Zn1 N7 C23 C22 -176.0(6) . . . . ?
Zn1A N2 C6 C7 178.4(9) . . . . ?
Zn1A N2 C10 C9 -179.4(9) . . . . ?
Zn1A N7 C19 C20 170.0(13) . . . . ?
Zn1A N7 C23 C22 -170.1(10) . . . . ?
Zn2 N3 C11 C12 -176.4(5) 3 . . . ?
Zn2 N3 C15 C14 176.4(5) 3 . . . ?
Zn2 N8 C24 C25 -179.6(5) . . . . ?
Zn2 N8 C28 C27 178.3(7) . . . . ?
Zn3 N1 C1 C2 -165.8(6) 6_565 . . . ?
Zn3 N1 C5 C4 164.8(6) 6_565 . . . ?
Zn3 N9 C29 C30 -174.1(5) . . . . ?
Zn3 N9 C33 C32 174.7(6) . . . . ?
Zn3A N1 C1 C2 174.2(6) 6_565 . . . ?
Zn3A N1 C5 C4 -172.9(6) 6_565 . . . ?
Zn3A N9 C29 C30 -179.0(5) . . . . ?
Zn3A N9 C33 C32 177.6(5) . . . . ?
N1 C1 C2 C3 -0.2(11) . . . . ?
N2 C6 C7 C8 1.6(13) . . . . ?
N3 C11 C12 C13 0.0(11) . . . . ?
N7 C19 C20 C21 0(2) . . . . ?
N8 C24 C25 C26 1.2(10) . . . . ?
N9 C29 C30 C31 1.4(10) . . . . ?
C1 N1 C5 C4 3.0(11) . . . . ?
C1 C2 C3 C4 0.9(10) . . . . ?
C1 C2 C3 C16 -174.2(6) . . . . ?
C2 C3 C4 C5 0.2(11) . . . . ?
C2 C3 C16 N4 -6.5(9) . . . . ?
C2 C3 C16 N6 169.1(6) . . . . ?
C3 C4 C5 N1 -2.3(12) . . . . ?
C4 C3 C16 N4 178.5(6) . . . . ?
C4 C3 C16 N6 -5.8(9) . . . . ?
C5 N1 C1 C2 -1.8(11) . . . . ?
C6 N2 C10 C9 0.6(12) . . . . ?
C6 C7 C8 C9 -0.5(11) . . . . ?
C6 C7 C8 C17 -177.0(7) . . . . ?
C7 C8 C9 C10 -0.4(12) . . . . ?
C7 C8 C17 N4 -174.7(6) . . . . ?
C7 C8 C17 N5 8.0(8) . . . . ?
C8 C9 C10 N2 0.3(14) . . . . ?
C9 C8 C17 N4 8.9(9) . . . . ?
C9 C8 C17 N5 -168.4(6) . . . . ?
C10 N2 C6 C7 -1.6(12) . . . . ?
C11 N3 C15 C14 0.7(10) . . . . ?
C11 C12 C13 C14 0.8(10) . . . . ?
C11 C12 C13 C18 -177.7(6) . . . . ?
C12 C13 C14 C15 -0.9(9) . . . . ?
C12 C13 C18 N5 -172.0(5) . . . . ?
C12 C13 C18 N6 10.5(8) . . . . ?
C13 C14 C15 N3 0.2(10) . . . . ?
C14 C13 C18 N5 9.5(8) . . . . ?
C14 C13 C18 N6 -168.0(6) . . . . ?
C15 N3 C11 C12 -0.8(10) . . . . ?
C16 N4 C17 N5 4.3(8) . . . . ?
C16 N4 C17 C8 -172.7(5) . . . . ?
C16 N6 C18 N5 2.4(8) . . . . ?
C16 N6 C18 C13 179.7(5) . . . . ?
C16 C3 C4 C5 175.3(7) . . . . ?
C17 N4 C16 N6 -2.8(8) . . . . ?
C17 N4 C16 C3 172.5(5) . . . . ?
C17 N5 C18 N6 -1.1(8) . . . . ?
C17 N5 C18 C13 -178.3(5) . . . . ?
C17 C8 C9 C10 176.2(7) . . . . ?
C18 N5 C17 N4 -2.6(8) . . . . ?
C18 N5 C17 C8 174.5(5) . . . . ?
C18 N6 C16 N4 -0.4(9) . . . . ?
C18 N6 C16 C3 -175.6(5) . . . . ?
C18 C13 C14 C15 177.6(6) . . . . ?
C19 N7 C23 C22 3.9(12) . . . . ?
C19 C20 C21 C22 3.4(16) . . . . ?
C19 C20 C21 C34 -177.4(10) . . . . ?
C20 C21 C22 C23 -3.3(12) . . . . ?
C20 C21 C34 N10 -21.4(11) . . . . ?
C20 C21 C34 N12 156.6(8) . . . . ?
C21 C22 C23 N7 -0.4(12) . . . . ?
C22 C21 C34 N10 157.8(7) . . . . ?
C22 C21 C34 N12 -24.3(9) . . . . ?
C23 N7 C19 C20 -3.8(17) . . . . ?
C24 N8 C28 C27 -0.8(12) . . . . ?
C24 C25 C26 C27 -0.4(9) . . . . ?
C24 C25 C26 C35 -178.0(6) . . . . ?
C25 C26 C27 C28 -0.9(11) . . . . ?
C25 C26 C35 N10 -166.9(5) . . . . ?
C25 C26 C35 N11 14.2(8) . . . . ?
C26 C27 C28 N8 1.5(13) . . . . ?
C27 C26 C35 N10 15.6(9) . . . . ?
C27 C26 C35 N11 -163.4(6) . . . . ?
C28 N8 C24 C25 -0.6(10) . . . . ?
C29 N9 C33 C32 -0.6(9) . . . . ?
C29 C30 C31 C32 -0.8(9) . . . . ?
C29 C30 C31 C36 180.0(6) . . . . ?
C30 C31 C32 C33 -0.4(9) . . . . ?
C30 C31 C36 N11 -157.3(5) . . . . ?
C30 C31 C36 N12 24.8(8) . . . . ?
C31 C32 C33 N9 1.1(9) . . . . ?
C32 C31 C36 N11 23.5(8) . . . . ?
C32 C31 C36 N12 -154.4(6) . . . . ?
C33 N9 C29 C30 -0.7(10) . . . . ?
C34 N10 C35 N11 -5.1(8) . . . . ?
C34 N10 C35 C26 176.1(5) . . . . ?
C34 N12 C36 N11 -4.2(8) . . . . ?
C34 N12 C36 C31 173.5(5) . . . . ?
C34 C21 C22 C23 177.5(7) . . . . ?
C35 N10 C34 N12 2.7(9) . . . . ?
C35 N10 C34 C21 -179.5(5) . . . . ?
C35 N11 C36 N12 2.2(8) . . . . ?
C35 N11 C36 C31 -175.6(5) . . . . ?
C35 C26 C27 C28 176.7(7) . . . . ?
C36 N11 C35 N10 2.9(8) . . . . ?
C36 N11 C35 C26 -178.3(5) . . . . ?
C36 N12 C34 N10 1.6(9) . . . . ?
C36 N12 C34 C21 -176.2(5) . . . . ?
C36 C31 C32 C33 178.9(5) . . . . ?
C37 C38 C39 C40 12(10) . . . . ?
C37 C42 C43 C44 3(8) . . . . ?
C38 C37 C42 C41 2(11) . . . . ?
C38 C37 C42 C43 -177(6) . . . . ?
C38 C39 C40 C41 -16(10) . . . . ?
C39 C40 C41 C42 13(7) . . . . ?
C40 C41 C42 C37 -6(8) . . . . ?
C40 C41 C42 C43 173(4) . . . . ?
C41 C42 C43 C44 -176(4) . . . . ?
C42 C37 C38 C39 -6(10) . . . . ?
C42 C43 C44 C45 -178(6) . . . . ?
C43 C44 C45 C46 170(4) . . . . ?
C43 C44 C45 C50 -1(7) . . . . ?
C44 C45 C46 C47 179(4) . . . . ?
C44 C45 C50 C49 -171(6) . . . . ?
C45 C46 C47 C48 0(8) . . . . ?
C46 C45 C50 C49 17(8) . . . . ?
C46 C47 C48 C49 2(13) . . . . ?
C47 C48 C49 C50 6(13) . . . . ?
C48 C49 C50 C45 -15(9) . . . . ?
C50 C45 C46 C47 -9(7) . . . . ?
C37A C38A C39A C40A -15(10) . . . . ?
C37A C42A C43A C44A 3(8) . . . . ?
C38A C37A C42A C41A 6(9) . . . . ?
C38A C37A C42A C43A 171(6) . . . . ?
C38A C39A C40A C41A 5(12) . . . . ?
C39A C40A C41A C42A 12(10) . . . . ?
C40A C41A C42A C37A -17(9) . . . . ?
C40A C41A C42A C43A 176(6) . . . . ?
C41A C42A C43A C44A 168(5) . . . . ?
C42A C37A C38A C39A 10(9) . . . . ?
C42A C43A C44A C45A 174(7) . . . . ?
C43A C44A C45A C46A -178(5) . . . . ?
C43A C44A C45A C50A 1(9) . . . . ?
C44A C45A C46A C47A -173(6) . . . . ?
C44A C45A C50A C49A 174(7) . . . . ?
C45A C46A C47A C48A -8(10) . . . . ?
C46A C45A C50A C49A -7(10) . . . . ?
C46A C47A C48A C49A 8(16) . . . . ?
C47A C48A C49A C50A -7(17) . . . . ?
C48A C49A C50A C45A 6(12) . . . . ?
C50A C45A C46A C47A 8(9) . . . . ?
C51 C52 C53 C54 8(4) . . . . ?
C51 C56 C57 C58 1(4) . . . . ?
C52 C51 C56 C55 -3(4) . . . . ?
C52 C51 C56 C57 -180(2) . . . . ?
C52 C53 C54 C55 -10(4) . . . . ?
C53 C54 C55 C56 5(3) . . . . ?
C54 C55 C56 C51 2(3) . . . . ?
C54 C55 C56 C57 178.6(16) . . . . ?
C55 C56 C57 C58 -175.4(19) . . . . ?
C56 C51 C52 C53 -2(4) . . . . ?
C56 C57 C58 C59 -179.3(17) . . . . ?
C57 C58 C59 C60 171(2) . . . . ?
C57 C58 C59 C64 -15(3) . . . . ?
C58 C59 C60 C61 178(2) . . . . ?
C58 C59 C64 C63 175.4(18) . . . . ?
C59 C60 C61 C62 6(4) . . . . ?
C60 C59 C64 C63 -11(3) . . . . ?
C60 C61 C62 C63 -10(4) . . . . ?
C61 C62 C63 C64 3(4) . . . . ?
C62 C63 C64 C59 7(3) . . . . ?
C64 C59 C60 C61 4(3) . . . . ?
C65 C66 C67 C68 -7(3) . . . . ?
C65 C70 C71 C72 -6(7) . . . . ?
C66 C65 C70 C69 -3(4) . . . . ?
C66 C65 C70 C71 166(3) . . . . ?
C66 C67 C68 C69 9(3) . . . . ?
C67 C68 C69 C70 -7(3) . . . . ?
C68 C69 C70 C65 4(3) . . . . ?
C68 C69 C70 C71 -166(3) . . . . ?
C69 C70 C71 C72 163(5) . . . . ?
C70 C65 C66 C67 4(3) . . . . ?
C70 C71 C72 C73 166(3) . . . . ?
C71 C72 C73 C74 160(5) . . . . ?
C71 C72 C73 C78 -13(7) . . . . ?
C72 C73 C74 C75 -164(3) . . . . ?
C72 C73 C78 C77 177(3) . . . . ?
C73 C74 C75 C76 -18(5) . . . . ?
C74 C73 C78 C77 4(5) . . . . ?
C74 C75 C76 C77 19(6) . . . . ?
C75 C76 C77 C78 -7(7) . . . . ?
C76 C77 C78 C73 -5(5) . . . . ?
C78 C73 C74 C75 9(5) . . . . ?
C65A C66A C67A C68A -14(12) . . . . ?
C65A C70A C71A C72A 19(16) . . . . ?
C66A C65A C70A C69A -17(11) . . . . ?
C66A C65A C70A C71A 156(15) . . . . ?
C66A C67A C68A C69A 10(17) . . . . ?
C67A C68A C69A C70A -9(18) . . . . ?
C68A C69A C70A C65A 12(13) . . . . ?
C68A C69A C70A C71A -162(14) . . . . ?
C69A C70A C71A C72A -168(9) . . . . ?
C70A C65A C66A C67A 18(11) . . . . ?
C70A C71A C72A C73A 174(23) . . . . ?
C71A C72A C73A C74A 176(10) . . . . ?
C71A C72A C73A C78A -1(19) . . . . ?
C72A C73A C74A C75A -174(17) . . . . ?
C72A C73A C78A C77A -173(14) . . . . ?
C73A C74A C75A C76A -6(22) . . . . ?
C74A C73A C78A C77A 9(15) . . . . ?
C74A C75A C76A C77A -5(22) . . . . ?
C75A C76A C77A C78A 18(15) . . . . ?
C76A C77A C78A C73A -19(11) . . . . ?
C78A C73A C74A C75A 4(18) . . . . ?

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

data_tim70c-vanillin_a
_database_code_depnum_ccdc_archive 'CCDC 1545813'
_audit_update_record             
;
2017-04-24 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_tim70c-vanillin_a   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: These systems contain solvent accessible channels that will contain
highly disordered guest and solvent molecules.
;
_vrf_PLAT420_tim70c-vanillin_a   
;
PROBLEM: D-H Without Acceptor      >O3     -- >H3     ...     Please Check 
RESPONSE: An H-bond between H3 and O10 was observed and an
HTAB O3 O10 instruction was issued.
;
# end Validation Reply Form
_audit_creation_date             2017-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H48 I12 N24 Zn6, 2.07(C8 H8 O3)'
_chemical_formula_sum            'C88.57 H64.57 I12 N24 O6.21 Zn6'
_chemical_formula_weight         3479.51
_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 0.0000 0.0010 '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'
I I -1.9020 0.6870 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0020 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2610 0.5370 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.9223(8)
_cell_length_b                   18.9078(11)
_cell_length_c                   32.5910(18)
_cell_angle_alpha                102.7281(10)
_cell_angle_beta                 91.7744(10)
_cell_angle_gamma                110.7963(9)
_cell_volume                     8324.8(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9303
_cell_measurement_temperature    100
_cell_measurement_theta_max      14.415
_cell_measurement_theta_min      2.228
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.9512
_exptl_absorpt_correction_T_min  0.8525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0635 before and 0.0569 after correction. The Ratio of minimum to maximum transmission is 0.8962. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3259
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            175431
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         14.497
_diffrn_reflns_theta_min         0.691
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus 1M CdTe Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 1M CdTe Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device       'Huber three-circle goniometer with free kappa'
_diffrn_measurement_device_type  'Huber three-circle goniometer with free kappa'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Si 1 1 1'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23438
_reflns_number_total             29411
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL XT-2014/5 (Sheldrick, 2015)'
_refine_diff_density_max         2.179
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1471
_refine_ls_number_reflns         29411
_refine_ls_number_restraints     392
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0718
_refine_ls_restrained_S_all      1.056
_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)+(0.1312P)²+50.2672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2339
_refine_ls_wR_factor_ref         0.2452
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Zn1-I2 \\sim Zn1A-I2A
 with sigma of 0.02
 Zn4-N8 \\sim Zn4A-N8
 with sigma of 0.02
 Zn4-N13 \\sim Zn4A-N13
 with sigma of 0.02
 Zn4-I7 \\sim Zn4A-I7A
 with sigma of 0.02
 O2-C80 \\sim O5-C88 \\sim O8-C96 \\sim O11-C104
 with sigma of 0.02
 C73-C74 \\sim C81-C82 \\sim C89-C90 \\sim C97-C98
 with sigma of 0.02
 C79-O1 \\sim C99-O10
 with sigma of 0.02
 O7-C89 \\sim O10-C97 \\sim O4-C81
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Zn1) = Uanis(Zn1A)
Uanis(I1) = Uanis(I1A)
Uanis(I2) = Uanis(I2A)
Uanis(Zn3) = Uanis(Zn3A)
Uanis(I5) = Uanis(I5A)
Uanis(I6) = Uanis(I6A)
Uanis(Zn4) = Uanis(Zn4A)
Uanis(I7) = Uanis(I7A)
Uanis(I8) = Uanis(I8A)
Uanis(Zn5) = Uanis(Zn5A)
Uanis(I9) = Uanis(I9A)
Uanis(I10) = Uanis(I10A)
4. Rigid body (RIGU) restrains
 C80, O1, C73, C74, C75, C79, C76, C78, C77, O2, O3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C86, O4, C81, C82, C83, C87, C84, C85, O5, O6, C88
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O8, O7, C89, C90, C91, C95, C92, C94, C93, O9, C96
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C99, O10, C97, C98, C103, C100, C102, C101, O11, O12, C104
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C82, C83, C84, C85, C86, C87} sigma for 1-2: 0.02, 1-3: 0.04
{C90, C91, C92, C93, C94, C95} sigma for 1-2: 0.02, 1-3: 0.04
{C98, C99, C100, C101, C102, C103} sigma for 1-2: 0.02, 1-3: 0.04
as
{C74, C75, C76, C77, C78, C79}
6. Others
 Sof(Zn4A)=Sof(I7A)=Sof(I8A)=1-FVAR(1)
 Sof(Zn4)=Sof(I7)=Sof(I8)=FVAR(1)
 Sof(I1A)=Sof(Zn1A)=Sof(I2A)=1-FVAR(2)
 Sof(Zn1)=Sof(I1)=Sof(I2)=FVAR(2)
 Sof(Zn3A)=Sof(I5A)=Sof(I6A)=1-FVAR(3)
 Sof(Zn3)=Sof(I5)=Sof(I6)=FVAR(3)
 Sof(Zn5A)=Sof(I9A)=Sof(I10A)=1-FVAR(4)
 Sof(Zn5)=Sof(I9)=Sof(I10)=FVAR(4)
 Sof(O1)=Sof(C73)=Sof(H73)=Sof(C74)=Sof(C75)=Sof(H75)=Sof(C76)=Sof(C77)=
 Sof(C78)=Sof(H78)=Sof(C79)=Sof(H79)=Sof(O2)=Sof(C80)=Sof(H80A)=Sof(H80B)=
 Sof(H80C)=Sof(O3)=Sof(H3)=FVAR(5)
 Sof(O4)=Sof(C81)=Sof(H81)=Sof(C82)=Sof(C83)=Sof(H83)=Sof(C84)=Sof(C85)=
 Sof(C86)=Sof(H86)=Sof(C87)=Sof(H87)=Sof(O5)=Sof(C88)=Sof(H88A)=Sof(H88B)=
 Sof(H88C)=Sof(O6)=Sof(H6A)=FVAR(6)
 Sof(O7)=Sof(C89)=Sof(H89)=Sof(C90)=Sof(C91)=Sof(H91)=Sof(C92)=Sof(C93)=
 Sof(C94)=Sof(H94)=Sof(C95)=Sof(H95)=Sof(O8)=Sof(C96)=Sof(H96A)=Sof(H96B)=
 Sof(H96C)=Sof(O9)=Sof(H9A)=FVAR(7)
 Sof(O10)=Sof(C97)=Sof(H97)=Sof(C98)=Sof(C99)=Sof(H99)=Sof(C100)=Sof(C101)=
 Sof(C102)=Sof(H102)=Sof(C103)=Sof(H103)=Sof(O11)=Sof(C104)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=Sof(O12)=Sof(H12A)=FVAR(8)
7.a Me refined with riding coordinates:
 C88(H88A,H88B,H88C), C96(H96A,H96B,H96C)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46),
  C47(H47), C48(H48), C50(H50), C51(H51), C55(H55), C56(H56), C58(H58),
 C59(H59), C60(H60), C61(H61), C63(H63), C64(H64), C1BA(H1BA), C66(H66),
 C68(H68), C69(H69), C73(H73), C75(H75), C78(H78), C79(H79), C81(H81), C83(H83),
  C86(H86), C87(H87), C89(H89), C91(H91), C94(H94), C95(H95), C97(H97),
 C99(H99), C102(H102), C103(H103)
7.c Tetrahedral OH refined with riding coordinates:
 O3(H3), O12(H12A)
7.d Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C104(H10A,H10B,H10C)
7.e Idealised tetrahedral OH refined as rotating group:
 O6(H6A), O9(H9A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.2042(3) 0.1644(3) 0.09873(15) 0.0509(6) Uani 0.905(14) 1 d D . P A 1
I1 I 1.17746(19) 0.05231(15) 0.13428(9) 0.0658(5) Uani 0.905(14) 1 d . . P A 1
I2 I 1.34979(7) 0.2297(3) 0.06289(4) 0.0676(6) Uani 0.905(14) 1 d D . P A 1
I1A I 1.1893(19) 0.0622(15) 0.1263(8) 0.0658(5) Uani 0.095(14) 1 d . . P A 2
Zn1A Zn 1.206(3) 0.173(3) 0.0936(17) 0.0509(6) Uani 0.095(14) 1 d D . P A 2
I2A I 1.3478(9) 0.2565(18) 0.0622(5) 0.0676(6) Uani 0.095(14) 1 d D . P A 2
Zn2 Zn 1.46922(7) 0.77146(6) 0.43816(4) 0.0599(3) Uani 1 1 d . . . . .
I3 I 1.42929(7) 0.73074(5) 0.50707(3) 0.0865(3) Uani 1 1 d . . . . .
I4 I 1.63354(5) 0.79522(6) 0.41087(3) 0.0972(4) Uani 1 1 d . . . . .
Zn3 Zn 0.53809(14) 0.36075(12) 0.26625(6) 0.0554(4) Uani 0.885(4) 1 d . . P B 1
I5 I 0.46655(6) 0.26251(10) 0.19469(4) 0.0734(3) Uani 0.885(4) 1 d . . P B 1
I6 I 0.49827(9) 0.48392(8) 0.28793(5) 0.0706(4) Uani 0.885(4) 1 d . . P B 1
Zn3A Zn 0.5463(14) 0.3808(12) 0.2775(6) 0.0554(4) Uani 0.115(4) 1 d . . P B 2
I5A I 0.4644(6) 0.2952(8) 0.2050(3) 0.0734(3) Uani 0.115(4) 1 d . . P B 2
I6A I 0.5268(7) 0.5109(6) 0.3081(4) 0.0706(4) Uani 0.115(4) 1 d . . P B 2
Zn4 Zn 0.00208(10) 0.24411(11) 0.57506(4) 0.0617(4) Uani 0.8334(18) 1 d D . P C
1
I7 I -0.14024(9) 0.12516(12) 0.58086(5) 0.1425(9) Uani 0.8334(18) 1 d D . P C 1
I8 I -0.01038(13) 0.36782(12) 0.55973(4) 0.1209(6) Uani 0.8334(18) 1 d . . P C
1
Zn4A Zn -0.0144(5) 0.2019(6) 0.5783(2) 0.0617(4) Uani 0.1666(18) 1 d D . P C 2
I7A I -0.1083(5) 0.0801(6) 0.6000(2) 0.1425(9) Uani 0.1666(18) 1 d D . P C 2
I8A I -0.0815(7) 0.2902(6) 0.5466(2) 0.1209(6) Uani 0.1666(18) 1 d . . P C 2
Zn5 Zn 0.80906(13) 0.32076(13) 0.77618(7) 0.0520(4) Uani 0.890(7) 1 d . . P D 1
I9 I 0.78992(13) 0.22750(13) 0.70394(6) 0.0703(4) Uani 0.890(7) 1 d . . P D 1
I10 I 0.95836(7) 0.44689(11) 0.80124(8) 0.0661(4) Uani 0.890(7) 1 d . . P D 1
Zn5A Zn 0.8165(13) 0.3411(11) 0.7877(6) 0.0520(4) Uani 0.110(7) 1 d . . P D 2
I9A I 0.8131(10) 0.2518(9) 0.7161(4) 0.0703(4) Uani 0.110(7) 1 d . . P D 2
I10A I 0.9559(7) 0.4686(8) 0.8175(5) 0.0661(4) Uani 0.110(7) 1 d . . P D 2
Zn6 Zn 0.28195(7) 0.75134(6) 0.93733(4) 0.0576(3) Uani 1 1 d . . . . .
I11 I 0.26432(8) 0.71480(5) 1.00810(3) 0.0929(3) Uani 1 1 d . . . . .
I12 I 0.15775(6) 0.78594(6) 0.89841(3) 0.0969(3) Uani 1 1 d . . . . .
N1 N 1.1784(5) 0.2499(4) 0.1438(2) 0.0491(16) Uani 1 1 d . . . . .
N2 N 0.6868(5) 0.3897(5) 0.2717(3) 0.0587(19) Uani 1 1 d . . . . .
N3 N 1.3666(5) 0.6907(4) 0.3895(2) 0.0539(18) Uani 1 1 d . . . . .
N4 N 1.0121(5) 0.3858(4) 0.2451(2) 0.0465(15) Uani 1 1 d . . . . .
N5 N 1.0537(5) 0.4979(4) 0.3034(2) 0.0466(15) Uani 1 1 d . . . . .
N6 N 1.1775(5) 0.4651(4) 0.2681(2) 0.0478(16) Uani 1 1 d . . . . .
N7 N 0.4953(5) 0.3031(5) 0.3137(3) 0.0592(19) Uani 1 1 d . . . . .
N8 N 0.0892(6) 0.2075(6) 0.5335(2) 0.066(2) Uani 1 1 d D . . . .
N9 N 0.4402(6) -0.1302(5) 0.4389(3) 0.062(2) Uani 1 1 d . . . . .
N10 N 0.3184(5) 0.1882(5) 0.4263(2) 0.0534(18) Uani 1 1 d . . . . .
N11 N 0.3077(5) 0.0844(4) 0.4590(2) 0.0502(17) Uani 1 1 d . . . . .
N12 N 0.4055(6) 0.1052(5) 0.4025(2) 0.0564(18) Uani 1 1 d . . . . .
N13 N 0.0888(5) 0.2786(5) 0.6329(2) 0.0546(18) Uani 1 1 d D . . . .
N14 N 0.3015(5) 0.6598(4) 0.8950(2) 0.0542(18) Uani 1 1 d . . . . .
N15 N 0.6849(5) 0.3479(4) 0.7804(2) 0.0526(17) Uani 1 1 d . . . . .
N16 N 0.2664(4) 0.4310(4) 0.7762(2) 0.0467(16) Uani 1 1 d . . . . .
N17 N 0.4192(5) 0.4547(4) 0.8133(2) 0.0496(16) Uani 1 1 d . . . . .
N18 N 0.3567(5) 0.3525(4) 0.7499(2) 0.0492(16) Uani 1 1 d . . . . .
N19 N 0.4136(5) 0.8412(4) 0.9414(2) 0.0556(18) Uani 1 1 d . . . . .
N20 N 0.7979(5) 1.2603(5) 0.8234(3) 0.0604(19) Uani 1 1 d . . . . .
N21 N 1.0838(5) 1.1366(5) 1.0541(2) 0.0534(18) Uani 1 1 d . . . . .
N22 N 0.6837(5) 1.0697(4) 0.9145(2) 0.0511(17) Uani 1 1 d . . . . .
N23 N 0.8496(5) 1.1418(4) 0.9421(2) 0.0477(16) Uani 1 1 d . . . . .
N24 N 0.7536(5) 1.0414(4) 0.9733(2) 0.0479(16) Uani 1 1 d . . . . .
C1 C 1.0883(6) 0.2354(6) 0.1534(3) 0.063(3) Uani 1 1 d . . . . .
H1 H 1.0391 0.1887 0.1374 0.076 Uiso 1 1 calc R . . . .
C2 C 1.0619(6) 0.2827(6) 0.1844(3) 0.058(2) Uani 1 1 d . . . . .
H2 H 0.9963 0.2697 0.1895 0.070 Uiso 1 1 calc R . . . .
C3 C 1.1342(6) 0.3513(5) 0.2086(3) 0.0446(17) Uani 1 1 d . . . . .
C4 C 1.2287(6) 0.3677(5) 0.1995(3) 0.0492(19) Uani 1 1 d . . . . .
H4 H 1.2793 0.4135 0.2153 0.059 Uiso 1 1 calc R . . . .
C5 C 1.2482(6) 0.3159(5) 0.1668(3) 0.050(2) Uani 1 1 d . . . . .
H5 H 1.3128 0.3275 0.1605 0.060 Uiso 1 1 calc R . . . .
C6 C 0.7493(7) 0.4492(6) 0.3014(3) 0.065(3) Uani 1 1 d . . . . .
H6 H 0.7255 0.4815 0.3210 0.078 Uiso 1 1 calc R . . . .
C7 C 0.8492(6) 0.4653(6) 0.3045(3) 0.060(2) Uani 1 1 d . . . . .
H7 H 0.8922 0.5067 0.3265 0.072 Uiso 1 1 calc R . . . .
C8 C 0.8835(6) 0.4199(5) 0.2751(3) 0.0488(19) Uani 1 1 d . . . . .
C9 C 0.8193(7) 0.3596(7) 0.2447(4) 0.086(4) Uani 1 1 d . . . . .
H9 H 0.8408 0.3259 0.2249 0.103 Uiso 1 1 calc R . . . .
C10 C 0.7208(7) 0.3483(8) 0.2431(4) 0.086(4) Uani 1 1 d . . . . .
H10 H 0.6770 0.3092 0.2205 0.103 Uiso 1 1 calc R . . . .
C11 C 1.3882(7) 0.6478(6) 0.3560(4) 0.070(3) Uani 1 1 d . . . . .
H11 H 1.4544 0.6585 0.3526 0.084 Uiso 1 1 calc R . . . .
C12 C 1.3188(7) 0.5881(6) 0.3257(4) 0.071(3) Uani 1 1 d . . . . .
H12 H 1.3373 0.5580 0.3026 0.085 Uiso 1 1 calc R . . . .
C13 C 1.2237(6) 0.5738(5) 0.3300(3) 0.0496(19) Uani 1 1 d . . . . .
C14 C 1.2001(7) 0.6205(6) 0.3634(3) 0.061(2) Uani 1 1 d . . . . .
H14 H 1.1345 0.6132 0.3662 0.074 Uiso 1 1 calc R . . . .
C15 C 1.2721(6) 0.6776(6) 0.3925(3) 0.062(3) Uani 1 1 d . . . . .
H15 H 1.2551 0.7089 0.4156 0.074 Uiso 1 1 calc R . . . .
C16 C 1.1071(5) 0.4038(5) 0.2428(3) 0.0439(17) Uani 1 1 d . . . . .
C17 C 0.9904(6) 0.4361(5) 0.2749(3) 0.0476(19) Uani 1 1 d . . . . .
C18 C 1.1471(6) 0.5094(5) 0.2988(3) 0.0470(18) Uani 1 1 d . . . . .
C19 C 0.4355(9) 0.3206(7) 0.3406(4) 0.073(3) Uani 1 1 d . . . . .
H19 H 0.4199 0.3649 0.3401 0.088 Uiso 1 1 calc R . . . .
C20 C 0.3965(9) 0.2776(7) 0.3684(4) 0.077(3) Uani 1 1 d . . . . .
H20 H 0.3528 0.2913 0.3861 0.093 Uiso 1 1 calc R . . . .
C21 C 0.4202(7) 0.2134(6) 0.3712(3) 0.058(2) Uani 1 1 d . . . . .
C22 C 0.4844(7) 0.1960(7) 0.3433(3) 0.062(2) Uani 1 1 d . . . . .
H22 H 0.5033 0.1532 0.3436 0.074 Uiso 1 1 calc R . . . .
C23 C 0.5191(8) 0.2419(7) 0.3157(3) 0.067(3) Uani 1 1 d . . . . .
H23 H 0.5623 0.2297 0.2971 0.080 Uiso 1 1 calc R . . . .
C24 C 0.0899(7) 0.1333(7) 0.5259(3) 0.072(3) Uani 1 1 d . . . . .
H24 H 0.0468 0.0963 0.5388 0.086 Uiso 1 1 calc R . . . .
C25 C 0.1529(8) 0.1109(7) 0.4997(3) 0.072(3) Uani 1 1 d . . . . .
H25 H 0.1533 0.0596 0.4950 0.087 Uiso 1 1 calc R . . . .
C26 C 0.2135(6) 0.1642(6) 0.4813(3) 0.055(2) Uani 1 1 d . . . . .
C27 C 0.2102(8) 0.2397(7) 0.4881(4) 0.070(3) Uani 1 1 d . . . . .
H27 H 0.2498 0.2768 0.4744 0.084 Uiso 1 1 calc R . . . .
C28 C 0.1488(9) 0.2579(8) 0.5150(4) 0.079(3) Uani 1 1 d . . . . .
H28 H 0.1489 0.3094 0.5206 0.095 Uiso 1 1 calc R . . . .
C29 C 0.4552(11) -0.0985(7) 0.4052(4) 0.084(4) Uani 1 1 d . . . . .
H29 H 0.4795 -0.1233 0.3820 0.101 Uiso 1 1 calc R . . . .
C30 C 0.4382(10) -0.0337(7) 0.4020(4) 0.080(3) Uani 1 1 d . . . . .
H30 H 0.4543 -0.0119 0.3783 0.096 Uiso 1 1 calc R . . . .
C31 C 0.3955(6) 0.0002(5) 0.4351(3) 0.055(2) Uani 1 1 d . . . . .
C32 C 0.3796(7) -0.0310(6) 0.4706(3) 0.060(2) Uani 1 1 d . . . . .
H32 H 0.3540 -0.0078 0.4939 0.072 Uiso 1 1 calc R . . . .
C33 C 0.4018(7) -0.0968(6) 0.4715(3) 0.061(2) Uani 1 1 d . . . . .
H33 H 0.3898 -0.1185 0.4954 0.073 Uiso 1 1 calc R . . . .
C34 C 0.3796(6) 0.1667(5) 0.4014(3) 0.053(2) Uani 1 1 d . . . . .
C35 C 0.2839(6) 0.1441(5) 0.4534(3) 0.051(2) Uani 1 1 d . . . . .
C36 C 0.3683(6) 0.0674(5) 0.4321(3) 0.052(2) Uani 1 1 d . . . . .
C37 C 0.0612(6) 0.3115(6) 0.6680(3) 0.055(2) Uani 1 1 d . . . . .
H37 H -0.0015 0.3135 0.6667 0.067 Uiso 1 1 calc R . . . .
C38 C 0.1188(6) 0.3425(6) 0.7059(3) 0.056(2) Uani 1 1 d . . . . .
H38 H 0.0972 0.3671 0.7301 0.068 Uiso 1 1 calc R . . . .
C39 C 0.2107(6) 0.3376(5) 0.7085(3) 0.050(2) Uani 1 1 d . . . . .
C40 C 0.2378(7) 0.3025(7) 0.6711(3) 0.072(3) Uani 1 1 d . . . . .
H40 H 0.2996 0.2986 0.6710 0.087 Uiso 1 1 calc R . . . .
C41 C 0.1755(7) 0.2740(8) 0.6349(3) 0.079(4) Uani 1 1 d . . . . .
H41 H 0.1948 0.2496 0.6099 0.095 Uiso 1 1 calc R . . . .
C42 C 0.3841(6) 0.6485(6) 0.8968(3) 0.066(3) Uani 1 1 d . . . . .
H42 H 0.4355 0.6845 0.9175 0.080 Uiso 1 1 calc R . . . .
C43 C 0.3993(6) 0.5873(6) 0.8701(3) 0.065(3) Uani 1 1 d . . . . .
H43 H 0.4600 0.5819 0.8725 0.078 Uiso 1 1 calc R . . . .
C44 C 0.3253(6) 0.5339(5) 0.8399(3) 0.0494(19) Uani 1 1 d . . . . .
C45 C 0.2394(7) 0.5447(6) 0.8388(4) 0.073(3) Uani 1 1 d . . . . .
H45 H 0.1863 0.5084 0.8190 0.088 Uiso 1 1 calc R . . . .
C46 C 0.2290(7) 0.6076(7) 0.8661(4) 0.077(3) Uani 1 1 d . . . . .
H46 H 0.1688 0.6142 0.8643 0.093 Uiso 1 1 calc R . . . .
C47 C 0.6049(8) 0.3010(8) 0.7548(4) 0.086(4) Uani 1 1 d . . . . .
H47 H 0.6069 0.2565 0.7351 0.104 Uiso 1 1 calc R . . . .
C48 C 0.5184(8) 0.3136(7) 0.7553(4) 0.086(4) Uani 1 1 d . . . . .
H48 H 0.4631 0.2785 0.7363 0.103 Uiso 1 1 calc R . . . .
C49 C 0.5142(6) 0.3779(5) 0.7839(3) 0.053(2) Uani 1 1 d . . . . .
C50 C 0.5958(6) 0.4258(6) 0.8105(3) 0.064(3) Uani 1 1 d . . . . .
H50 H 0.5953 0.4704 0.8307 0.077 Uiso 1 1 calc R . . . .
C51 C 0.6794(7) 0.4097(6) 0.8082(3) 0.063(2) Uani 1 1 d . . . . .
H51 H 0.7353 0.4440 0.8271 0.076 Uiso 1 1 calc R . . . .
C52 C 0.2808(5) 0.3744(5) 0.7474(3) 0.0481(19) Uani 1 1 d . . . . .
C53 C 0.3384(6) 0.4692(5) 0.8084(3) 0.0467(18) Uani 1 1 d . . . . .
C54 C 0.4237(6) 0.3951(5) 0.7832(3) 0.0492(19) Uani 1 1 d . . . . .
C55 C 0.4404(9) 0.8654(8) 0.9062(4) 0.088(4) Uani 1 1 d . . . . .
H55 H 0.3988 0.8389 0.8805 0.105 Uiso 1 1 calc R . . . .
C56 C 0.5239(8) 0.9258(7) 0.9055(3) 0.080(3) Uani 1 1 d . . . . .
H56 H 0.5394 0.9411 0.8800 0.097 Uiso 1 1 calc R . . . .
C57 C 0.5867(6) 0.9649(5) 0.9435(3) 0.0495(19) Uani 1 1 d . . . . .
C58 C 0.5628(6) 0.9372(6) 0.9793(3) 0.057(2) Uani 1 1 d . . . . .
H58 H 0.6052 0.9601 1.0050 0.068 Uiso 1 1 calc R . . . .
C59 C 0.4755(6) 0.8752(5) 0.9769(3) 0.053(2) Uani 1 1 d . . . . .
H59 H 0.4595 0.8565 1.0015 0.064 Uiso 1 1 calc R . . . .
C60 C 0.8633(7) 1.2861(6) 0.8582(3) 0.057(2) Uani 1 1 d . . . . .
H60 H 0.9155 1.3348 0.8624 0.068 Uiso 1 1 calc R . . . .
C61 C 0.8554(7) 1.2430(6) 0.8877(3) 0.061(2) Uani 1 1 d . . . . .
H61 H 0.9030 1.2624 0.9116 0.073 Uiso 1 1 calc R . . . .
C62 C 0.7819(6) 1.1735(5) 0.8837(3) 0.053(2) Uani 1 1 d . . . . .
C63 C 0.7145(8) 1.1470(7) 0.8479(4) 0.079(3) Uani 1 1 d . . . . .
H63 H 0.6604 1.0996 0.8441 0.095 Uiso 1 1 calc R . . . .
C64 C 0.7266(8) 1.1899(7) 0.8183(4) 0.083(4) Uani 1 1 d . . . . .
H64 H 0.6829 1.1691 0.7929 0.100 Uiso 1 1 calc R . . . .
C1BA C 1.0019(6) 1.0740(5) 1.0514(3) 0.055(2) Uani 1 1 d . . . . .
H1BA H 1.0001 1.0388 1.0684 0.066 Uiso 1 1 calc R . . . .
C66 C 0.9203(7) 1.0597(5) 1.0243(3) 0.056(2) Uani 1 1 d . . . . .
H66 H 0.8635 1.0152 1.0230 0.067 Uiso 1 1 calc R . . . .
C67 C 0.9219(6) 1.1105(5) 0.9994(2) 0.0477(19) Uani 1 1 d . . . . .
C68 C 1.0067(8) 1.1745(8) 1.0017(4) 0.080(3) Uani 1 1 d . . . . .
H68 H 1.0112 1.2107 0.9850 0.095 Uiso 1 1 calc R . . . .
C69 C 1.0858(8) 1.1832(8) 1.0299(4) 0.080(3) Uani 1 1 d . . . . .
H69 H 1.1444 1.2261 1.0314 0.096 Uiso 1 1 calc R . . . .
C70 C 0.6794(6) 1.0290(5) 0.9438(3) 0.0490(19) Uani 1 1 d . . . . .
C71 C 0.7716(6) 1.1254(5) 0.9150(3) 0.0484(19) Uani 1 1 d . . . . .
C72 C 0.8358(6) 1.0970(5) 0.9697(3) 0.0479(19) Uani 1 1 d . . . . .
O1 O 0.4233(17) -0.0011(14) 0.2180(8) 0.216(10) Uani 0.824(12) 1 d D U P E 1
C73 C 0.390(2) 0.050(2) 0.2173(10) 0.184(9) Uani 0.824(12) 1 d D U P E 1
H73 H 0.4023 0.0816 0.1977 0.221 Uiso 0.824(12) 1 calc R . P E 1
C74 C 0.3240(16) 0.0533(13) 0.2546(8) 0.151(6) Uani 0.824(12) 1 d D U P E 1
C75 C 0.2885(16) 0.1126(13) 0.2558(7) 0.140(6) Uani 0.824(12) 1 d D U P E 1
H75 H 0.3041 0.1454 0.2367 0.168 Uiso 0.824(12) 1 calc R . P E 1
C76 C 0.2251(16) 0.1209(13) 0.2887(7) 0.135(5) Uani 0.824(12) 1 d D U P E 1
C77 C 0.2050(17) 0.0769(14) 0.3133(8) 0.146(6) Uani 0.824(12) 1 d D U P E 1
C78 C 0.2404(15) 0.0184(13) 0.3118(7) 0.150(6) Uani 0.824(12) 1 d D U P E 1
H78 H 0.2221 -0.0144 0.3308 0.180 Uiso 0.824(12) 1 calc R . P E 1
C79 C 0.3066(16) 0.0069(12) 0.2809(8) 0.157(7) Uani 0.824(12) 1 d D U P E 1
H79 H 0.3350 -0.0311 0.2799 0.188 Uiso 0.824(12) 1 calc R . P E 1
O2 O 0.1872(11) 0.1815(9) 0.2923(5) 0.127(5) Uani 0.824(12) 1 d D U P E 1
C80 C 0.2185(15) 0.2280(14) 0.2631(7) 0.127(7) Uani 0.824(12) 1 d D U P E 1
H80A H 0.2378 0.1985 0.2387 0.191 Uiso 0.824(12) 1 calc GR . P E 1
H80B H 0.2737 0.2755 0.2769 0.191 Uiso 0.824(12) 1 calc GR . P E 1
H80C H 0.1657 0.2422 0.2536 0.191 Uiso 0.824(12) 1 calc GR . P E 1
O3 O 0.1514(15) 0.0832(13) 0.3453(7) 0.182(7) Uani 0.824(12) 1 d . U P E 1
H3 H 0.1762 0.1281 0.3615 0.273 Uiso 0.824(12) 1 calc R . P E 1
O4 O 0.301(4) 0.462(4) 0.6062(13) 0.20(2) Uani 0.352(11) 1 d D U P F 1
C81 C 0.370(3) 0.448(2) 0.5881(9) 0.101(10) Uani 0.352(11) 1 d D U P F 1
H81 H 0.4227 0.4428 0.6023 0.122 Uiso 0.352(11) 1 calc R . P F 1
C82 C 0.357(3) 0.443(2) 0.5391(9) 0.094(8) Uani 0.352(11) 1 d D U P F 1
C83 C 0.298(3) 0.475(2) 0.5244(10) 0.095(9) Uani 0.352(11) 1 d D U P F 1
H83 H 0.2692 0.5051 0.5426 0.114 Uiso 0.352(11) 1 calc R . P F 1
C84 C 0.283(3) 0.459(2) 0.4778(10) 0.101(9) Uani 0.352(11) 1 d D U P F 1
C85 C 0.329(4) 0.426(3) 0.4543(10) 0.123(12) Uani 0.352(11) 1 d D U P F 1
C86 C 0.402(3) 0.409(2) 0.4712(10) 0.103(9) Uani 0.352(11) 1 d D U P F 1
H86 H 0.4424 0.3907 0.4532 0.124 Uiso 0.352(11) 1 calc R . P F 1
C87 C 0.419(2) 0.4188(19) 0.5172(10) 0.090(8) Uani 0.352(11) 1 d D U P F 1
H87 H 0.4694 0.4088 0.5301 0.108 Uiso 0.352(11) 1 calc R . P F 1
O5 O 0.225(3) 0.490(2) 0.4575(11) 0.135(11) Uani 0.352(11) 1 d D U P F 1
C88 C 0.177(5) 0.522(4) 0.4886(17) 0.16(2) Uani 0.352(11) 1 d D U P F 1
H88A H 0.1363 0.5441 0.4754 0.236 Uiso 0.352(11) 1 calc R . P F 1
H88B H 0.1356 0.4806 0.5009 0.236 Uiso 0.352(11) 1 calc R . P F 1
H88C H 0.2239 0.5630 0.5109 0.236 Uiso 0.352(11) 1 calc R . P F 1
O6 O 0.338(3) 0.432(2) 0.4151(11) 0.125(10) Uani 0.352(11) 1 d . U P F 1
H6A H 0.3238 0.4698 0.4118 0.188 Uiso 0.352(11) 1 calc GR . P F 1
O7 O 0.911(2) 0.067(3) 0.1540(12) 0.158(13) Uani 0.407(11) 1 d D U P G 1
C89 C 0.937(3) 0.092(3) 0.1941(13) 0.130(12) Uani 0.407(11) 1 d D U P G 1
H89 H 0.9900 0.0806 0.2031 0.156 Uiso 0.407(11) 1 calc R . P G 1
C90 C 0.899(2) 0.139(2) 0.2323(10) 0.111(9) Uani 0.407(11) 1 d D U P G 1
C91 C 0.810(2) 0.138(2) 0.2187(10) 0.111(9) Uani 0.407(11) 1 d D U P G 1
H91 H 0.7831 0.1179 0.1898 0.133 Uiso 0.407(11) 1 calc R . P G 1
C92 C 0.760(2) 0.169(3) 0.2514(11) 0.122(10) Uani 0.407(11) 1 d D U P G 1
C93 C 0.797(3) 0.202(3) 0.2892(11) 0.136(13) Uani 0.407(11) 1 d D U P G 1
C94 C 0.883(3) 0.200(2) 0.3027(10) 0.118(10) Uani 0.407(11) 1 d D U P G 1
H94 H 0.9095 0.2220 0.3316 0.142 Uiso 0.407(11) 1 calc R . P G 1
C95 C 0.936(2) 0.164(2) 0.2728(11) 0.117(10) Uani 0.407(11) 1 d D U P G 1
H95 H 0.9937 0.1595 0.2822 0.140 Uiso 0.407(11) 1 calc R . P G 1
O8 O 0.668(3) 0.167(3) 0.2391(12) 0.167(14) Uani 0.407(11) 1 d D U P G 1
C96 C 0.612(6) 0.139(6) 0.1989(17) 0.27(5) Uani 0.407(11) 1 d D U P G 1
H96A H 0.5505 0.1472 0.2017 0.412 Uiso 0.407(11) 1 calc R . P G 1
H96B H 0.6470 0.1681 0.1791 0.412 Uiso 0.407(11) 1 calc R . P G 1
H96C H 0.5989 0.0836 0.1882 0.412 Uiso 0.407(11) 1 calc R . P G 1
O9 O 0.749(3) 0.229(3) 0.3166(11) 0.155(13) Uani 0.407(11) 1 d . U P G 1
H9A H 0.6961 0.1929 0.3169 0.233 Uiso 0.407(11) 1 calc GR . P G 1
O10 O 0.118(2) 0.2162(18) 0.3788(10) 0.156(11) Uani 0.488(11) 1 d D U P H 1
C97 C 0.073(2) 0.240(2) 0.4078(11) 0.127(9) Uani 0.488(11) 1 d D U P H 1
H97 H 0.0928 0.2933 0.4218 0.153 Uiso 0.488(11) 1 calc R . P H 1
C98 C -0.0174(19) 0.1755(17) 0.4197(8) 0.113(7) Uani 0.488(11) 1 d D U P H 1
C99 C -0.028(2) 0.0993(18) 0.4024(12) 0.140(12) Uani 0.488(11) 1 d D U P H 1
H99 H 0.0175 0.0854 0.3864 0.168 Uiso 0.488(11) 1 calc R . P H 1
C100 C -0.118(2) 0.0408(17) 0.4108(8) 0.120(9) Uani 0.488(11) 1 d D U P H 1
C101 C -0.166(3) 0.0558(19) 0.4399(12) 0.152(12) Uani 0.488(11) 1 d D U P H 1
C102 C -0.153(3) 0.1324(19) 0.4575(12) 0.157(13) Uani 0.488(11) 1 d D U P H 1
H102 H -0.1938 0.1446 0.4773 0.188 Uiso 0.488(11) 1 calc R . P H 1
C103 C -0.075(2) 0.1956(18) 0.4457(10) 0.132(9) Uani 0.488(11) 1 d D U P H 1
H103 H -0.0667 0.2488 0.4565 0.159 Uiso 0.488(11) 1 calc R . P H 1
O11 O -0.147(3) -0.041(2) 0.3916(11) 0.187(14) Uani 0.488(11) 1 d D U P H 1
C104 C -0.094(4) -0.063(3) 0.3598(13) 0.169(18) Uani 0.488(11) 1 d D U P H 1
H10A H -0.1377 -0.1061 0.3371 0.253 Uiso 0.488(11) 1 calc GR . P H 1
H10B H -0.0468 -0.0809 0.3719 0.253 Uiso 0.488(11) 1 calc GR . P H 1
H10C H -0.0594 -0.0188 0.3481 0.253 Uiso 0.488(11) 1 calc GR . P H 1
O12 O -0.252(2) 0.0054(18) 0.4460(9) 0.175(13) Uani 0.488(11) 1 d . U P H 1
H12A H -0.2427 -0.0206 0.4624 0.262 Uiso 0.488(11) 1 calc R . P H 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 I1 2.550(4) . ?
Zn1 I2 2.549(2) . ?
Zn1 N1 2.085(9) . ?
Zn1 N21 2.109(8) 1_544 ?
I1A Zn1A 2.50(5) . ?
Zn1A I2A 2.547(18) . ?
Zn1A N1 2.09(6) . ?
Zn1A N21 2.00(5) 1_544 ?
Zn2 I3 2.5515(17) . ?
Zn2 I4 2.5562(13) . ?
Zn2 N3 2.077(7) . ?
Zn2 N9 2.049(8) 1_665 ?
Zn3 I5 2.5609(16) . ?
Zn3 I6 2.561(2) . ?
Zn3 N2 2.080(7) . ?
Zn3 N7 2.073(8) . ?
Zn3A I5A 2.534(18) . ?
Zn3A I6A 2.56(2) . ?
Zn3A N2 2.06(2) . ?
Zn3A N7 2.04(2) . ?
Zn4 I7 2.535(2) . ?
Zn4 I8 2.564(2) . ?
Zn4 N8 2.083(8) . ?
Zn4 N13 2.089(8) . ?
Zn4A I7A 2.501(12) . ?
Zn4A I8A 2.594(12) . ?
Zn4A N8 2.150(11) . ?
Zn4A N13 2.180(10) . ?
Zn5 I9 2.5507(15) . ?
Zn5 I10 2.5639(19) . ?
Zn5 N15 2.091(7) . ?
Zn5 N20 2.088(9) 1_545 ?
Zn5A I9A 2.547(17) . ?
Zn5A I10A 2.52(2) . ?
Zn5A N15 2.022(19) . ?
Zn5A N20 2.07(2) 1_545 ?
Zn6 I11 2.5450(15) . ?
Zn6 I12 2.5598(15) . ?
Zn6 N14 2.078(7) . ?
Zn6 N19 2.068(8) . ?
N1 C1 1.336(11) . ?
N1 C5 1.349(11) . ?
N2 C6 1.339(13) . ?
N2 C10 1.314(13) . ?
N3 C11 1.330(12) . ?
N3 C15 1.352(11) . ?
N4 C16 1.344(10) . ?
N4 C17 1.336(10) . ?
N5 C17 1.344(11) . ?
N5 C18 1.350(10) . ?
N6 C16 1.338(10) . ?
N6 C18 1.356(10) . ?
N7 C19 1.342(12) . ?
N7 C23 1.338(14) . ?
N8 C24 1.375(16) . ?
N8 C28 1.321(15) . ?
N9 Zn2 2.049(8) 1_445 ?
N9 C29 1.351(15) . ?
N9 C33 1.364(11) . ?
N10 C34 1.350(11) . ?
N10 C35 1.340(12) . ?
N11 C35 1.343(12) . ?
N11 C36 1.349(11) . ?
N12 C34 1.357(12) . ?
N12 C36 1.345(12) . ?
N13 C37 1.327(11) . ?
N13 C41 1.329(12) . ?
N14 C42 1.325(12) . ?
N14 C46 1.343(12) . ?
N15 C47 1.330(13) . ?
N15 C51 1.342(12) . ?
N16 C52 1.343(11) . ?
N16 C53 1.352(10) . ?
N17 C53 1.341(10) . ?
N17 C54 1.344(11) . ?
N18 C52 1.343(10) . ?
N18 C54 1.344(11) . ?
N19 C55 1.348(14) . ?
N19 C59 1.338(11) . ?
N20 Zn5 2.088(9) 1_565 ?
N20 Zn5A 2.07(2) 1_565 ?
N20 C60 1.352(12) . ?
N20 C64 1.348(14) . ?
N21 Zn1 2.109(8) 1_566 ?
N21 Zn1A 2.00(5) 1_566 ?
N21 C1BA 1.350(12) . ?
N21 C69 1.298(14) . ?
N22 C70 1.343(12) . ?
N22 C71 1.356(11) . ?
N23 C71 1.339(11) . ?
N23 C72 1.339(12) . ?
N24 C70 1.363(11) . ?
N24 C72 1.332(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.362(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.404(11) . ?
C3 C4 1.390(11) . ?
C3 C16 1.486(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.407(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(12) . ?
C8 C9 1.368(13) . ?
C8 C17 1.514(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.406(13) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.391(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(13) . ?
C13 C14 1.383(12) . ?
C13 C18 1.489(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(13) . ?
C15 H15 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.357(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(15) . ?
C21 C22 1.414(12) . ?
C21 C34 1.467(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(15) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.402(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.360(15) . ?
C26 C27 1.414(15) . ?
C26 C35 1.504(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.366(14) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.362(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.418(13) . ?
C31 C32 1.401(15) . ?
C31 C36 1.485(13) . ?
C32 H32 0.9500 . ?
C32 C33 1.402(14) . ?
C33 H33 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.366(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.408(11) . ?
C39 C40 1.398(12) . ?
C39 C52 1.483(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.357(14) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.379(13) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(12) . ?
C44 C45 1.369(13) . ?
C44 C53 1.488(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(13) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.394(14) . ?
C48 H48 0.9500 . ?
C48 C49 1.381(14) . ?
C49 C50 1.365(13) . ?
C49 C54 1.499(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.386(13) . ?
C51 H51 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.364(16) . ?
C56 H56 0.9500 . ?
C56 C57 1.409(13) . ?
C57 C58 1.388(14) . ?
C57 C70 1.478(12) . ?
C58 H58 0.9500 . ?
C58 C59 1.395(13) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.372(14) . ?
C61 H61 0.9500 . ?
C61 C62 1.355(14) . ?
C62 C63 1.391(13) . ?
C62 C71 1.488(13) . ?
C63 H63 0.9500 . ?
C63 C64 1.369(16) . ?
C64 H64 0.9500 . ?
C1BA H1BA 0.9500 . ?
C1BA C66 1.389(12) . ?
C66 H66 0.9500 . ?
C66 C67 1.384(14) . ?
C67 C68 1.391(14) . ?
C67 C72 1.494(11) . ?
C68 H68 0.9500 . ?
C68 C69 1.412(15) . ?
C69 H69 0.9500 . ?
O1 C73 1.23(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.60(3) . ?
C74 C75 1.39(3) . ?
C74 C79 1.33(2) . ?
C75 H75 0.9500 . ?
C75 C76 1.47(3) . ?
C76 C77 1.25(2) . ?
C76 O2 1.43(3) . ?
C77 C78 1.38(3) . ?
C77 O3 1.34(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.47(3) . ?
C79 H79 0.9500 . ?
O2 C80 1.414(19) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
O3 H3 0.8400 . ?
O4 C81 1.27(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.58(3) . ?
C82 C83 1.37(3) . ?
C82 C87 1.32(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.48(3) . ?
C84 C85 1.26(3) . ?
C84 O5 1.43(5) . ?
C85 C86 1.37(3) . ?
C85 O6 1.31(5) . ?
C86 H86 0.9500 . ?
C86 C87 1.47(3) . ?
C87 H87 0.9500 . ?
O5 C88 1.41(2) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
O6 H6A 0.8400 . ?
O7 C89 1.28(3) . ?
C89 H89 0.9500 . ?
C89 C90 1.60(3) . ?
C90 C91 1.38(3) . ?
C90 C95 1.33(3) . ?
C91 H91 0.9500 . ?
C91 C92 1.46(3) . ?
C92 C93 1.26(3) . ?
C92 O8 1.40(4) . ?
C93 C94 1.37(3) . ?
C93 O9 1.28(4) . ?
C94 H94 0.9500 . ?
C94 C95 1.47(3) . ?
C95 H95 0.9500 . ?
O8 C96 1.42(3) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
O9 H9A 0.8400 . ?
O10 C97 1.27(3) . ?
C97 H97 0.9500 . ?
C97 C98 1.59(3) . ?
C98 C99 1.37(3) . ?
C98 C103 1.32(3) . ?
C99 H99 0.9500 . ?
C99 C100 1.48(3) . ?
C100 C101 1.25(3) . ?
C100 O11 1.43(4) . ?
C101 C102 1.37(3) . ?
C101 O12 1.35(4) . ?
C102 H102 0.9500 . ?
C102 C103 1.47(3) . ?
C103 H103 0.9500 . ?
O11 C104 1.41(2) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
O12 H12A 0.8400 . ?

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
I2 Zn1 I1 127.73(19) . . ?
N1 Zn1 I1 104.5(3) . . ?
N1 Zn1 I2 109.0(3) . . ?
N1 Zn1 N21 97.6(3) . 1_544 ?
N21 Zn1 I1 109.3(3) 1_544 . ?
N21 Zn1 I2 104.7(3) 1_544 . ?
I1A Zn1A I2A 130(2) . . ?
N1 Zn1A I1A 100.3(16) . . ?
N1 Zn1A I2A 106(2) . . ?
N21 Zn1A I1A 104.7(18) 1_544 . ?
N21 Zn1A I2A 110.4(18) 1_544 . ?
N21 Zn1A N1 101(2) 1_544 . ?
I3 Zn2 I4 123.50(6) . . ?
N3 Zn2 I3 108.1(2) . . ?
N3 Zn2 I4 106.7(2) . . ?
N9 Zn2 I3 109.4(2) 1_665 . ?
N9 Zn2 I4 106.0(2) 1_665 . ?
N9 Zn2 N3 100.8(3) 1_665 . ?
I5 Zn3 I6 121.04(9) . . ?
N2 Zn3 I5 107.6(2) . . ?
N2 Zn3 I6 110.4(2) . . ?
N7 Zn3 I5 108.2(3) . . ?
N7 Zn3 I6 104.7(2) . . ?
N7 Zn3 N2 103.4(3) . . ?
I5A Zn3A I6A 121.8(9) . . ?
N2 Zn3A I5A 100.4(7) . . ?
N2 Zn3A I6A 114.6(9) . . ?
N7 Zn3A I5A 100.1(8) . . ?
N7 Zn3A I6A 112.4(8) . . ?
N7 Zn3A N2 105.4(10) . . ?
I7 Zn4 I8 124.94(9) . . ?
N8 Zn4 I7 108.6(3) . . ?
N8 Zn4 I8 108.3(3) . . ?
N8 Zn4 N13 101.2(3) . . ?
N13 Zn4 I7 104.3(2) . . ?
N13 Zn4 I8 106.9(2) . . ?
I7A Zn4A I8A 127.6(5) . . ?
N8 Zn4A I7A 123.6(5) . . ?
N8 Zn4A I8A 91.9(4) . . ?
N8 Zn4A N13 96.3(4) . . ?
N13 Zn4A I7A 106.4(4) . . ?
N13 Zn4A I8A 106.2(5) . . ?
I9 Zn5 I10 121.37(8) . . ?
N15 Zn5 I9 107.7(2) . . ?
N15 Zn5 I10 109.1(2) . . ?
N20 Zn5 I9 109.5(3) 1_545 . ?
N20 Zn5 I10 106.3(2) 1_545 . ?
N20 Zn5 N15 101.0(3) 1_545 . ?
I10A Zn5A I9A 122.0(8) . . ?
N15 Zn5A I9A 100.1(7) . . ?
N15 Zn5A I10A 116.2(8) . . ?
N15 Zn5A N20 104.1(9) . 1_545 ?
N20 Zn5A I9A 97.5(8) 1_545 . ?
N20 Zn5A I10A 114.0(8) 1_545 . ?
I11 Zn6 I12 124.47(5) . . ?
N14 Zn6 I11 106.6(2) . . ?
N14 Zn6 I12 106.2(2) . . ?
N19 Zn6 I11 109.1(2) . . ?
N19 Zn6 I12 106.4(2) . . ?
N19 Zn6 N14 101.7(3) . . ?
C1 N1 Zn1 118.0(6) . . ?
C1 N1 Zn1A 119.8(12) . . ?
C1 N1 C5 117.4(7) . . ?
C5 N1 Zn1 124.2(5) . . ?
C5 N1 Zn1A 122.7(11) . . ?
C6 N2 Zn3 124.0(6) . . ?
C6 N2 Zn3A 111.8(7) . . ?
C10 N2 Zn3 117.3(7) . . ?
C10 N2 Zn3A 129.6(8) . . ?
C10 N2 C6 118.6(8) . . ?
C11 N3 Zn2 123.4(6) . . ?
C11 N3 C15 117.5(8) . . ?
C15 N3 Zn2 119.0(6) . . ?
C17 N4 C16 114.7(7) . . ?
C17 N5 C18 114.0(7) . . ?
C16 N6 C18 114.9(7) . . ?
C19 N7 Zn3 121.4(7) . . ?
C19 N7 Zn3A 113.7(9) . . ?
C23 N7 Zn3 120.4(6) . . ?
C23 N7 Zn3A 128.2(8) . . ?
C23 N7 C19 117.9(9) . . ?
C24 N8 Zn4 122.1(7) . . ?
C24 N8 Zn4A 101.0(7) . . ?
C28 N8 Zn4 119.3(8) . . ?
C28 N8 Zn4A 140.4(8) . . ?
C28 N8 C24 118.5(9) . . ?
C29 N9 Zn2 119.6(6) . 1_445 ?
C29 N9 C33 117.8(9) . . ?
C33 N9 Zn2 122.5(8) . 1_445 ?
C35 N10 C34 114.9(8) . . ?
C35 N11 C36 113.8(8) . . ?
C36 N12 C34 114.7(7) . . ?
C37 N13 Zn4 120.2(6) . . ?
C37 N13 Zn4A 122.0(6) . . ?
C37 N13 C41 118.6(8) . . ?
C41 N13 Zn4 121.0(6) . . ?
C41 N13 Zn4A 116.7(6) . . ?
C42 N14 Zn6 121.5(6) . . ?
C42 N14 C46 117.6(8) . . ?
C46 N14 Zn6 120.9(6) . . ?
C47 N15 Zn5 119.1(6) . . ?
C47 N15 Zn5A 131.5(9) . . ?
C47 N15 C51 116.7(8) . . ?
C51 N15 Zn5 124.1(6) . . ?
C51 N15 Zn5A 111.7(8) . . ?
C52 N16 C53 114.5(7) . . ?
C53 N17 C54 114.2(7) . . ?
C52 N18 C54 114.7(7) . . ?
C55 N19 Zn6 118.6(6) . . ?
C59 N19 Zn6 123.6(7) . . ?
C59 N19 C55 117.8(8) . . ?
C60 N20 Zn5 122.9(7) . 1_565 ?
C60 N20 Zn5A 113.5(8) . 1_565 ?
C64 N20 Zn5 119.6(7) . 1_565 ?
C64 N20 Zn5A 128.9(9) . 1_565 ?
C64 N20 C60 117.4(9) . . ?
C1BA N21 Zn1 122.1(7) . 1_566 ?
C1BA N21 Zn1A 128.7(12) . 1_566 ?
C69 N21 Zn1 119.5(7) . 1_566 ?
C69 N21 Zn1A 112.9(13) . 1_566 ?
C69 N21 C1BA 118.3(8) . . ?
C70 N22 C71 114.4(7) . . ?
C72 N23 C71 114.4(7) . . ?
C72 N24 C70 113.6(8) . . ?
N1 C1 H1 117.7 . . ?
N1 C1 C2 124.7(8) . . ?
C2 C1 H1 117.7 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(8) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 C16 119.1(7) . . ?
C4 C3 C2 118.4(7) . . ?
C4 C3 C16 122.5(7) . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(8) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.3(7) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
N2 C6 H6 119.0 . . ?
N2 C6 C7 122.0(8) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.6(8) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 C17 121.8(8) . . ?
C9 C8 C7 119.0(8) . . ?
C9 C8 C17 119.1(7) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.9(9) . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 122.6(10) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N3 C11 H11 118.3 . . ?
N3 C11 C12 123.3(9) . . ?
C12 C11 H11 118.3 . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.5(8) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 C14 118.8(8) . . ?
C12 C13 C18 120.3(8) . . ?
C14 C13 C18 120.9(8) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(8) . . ?
C15 C14 H14 120.2 . . ?
N3 C15 C14 122.1(8) . . ?
N3 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
N4 C16 C3 116.3(7) . . ?
N6 C16 N4 125.1(7) . . ?
N6 C16 C3 118.5(7) . . ?
N4 C17 N5 126.2(7) . . ?
N4 C17 C8 114.7(7) . . ?
N5 C17 C8 119.1(7) . . ?
N5 C18 N6 124.9(7) . . ?
N5 C18 C13 118.7(7) . . ?
N6 C18 C13 116.4(7) . . ?
N7 C19 H19 118.6 . . ?
N7 C19 C20 122.8(10) . . ?
C20 C19 H19 118.6 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(9) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 116.4(9) . . ?
C20 C21 C34 121.3(8) . . ?
C22 C21 C34 122.3(9) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.1(9) . . ?
C23 C22 H22 120.5 . . ?
N7 C23 C22 123.3(9) . . ?
N7 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
N8 C24 H24 119.3 . . ?
N8 C24 C25 121.4(10) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.5(11) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 C27 119.7(9) . . ?
C25 C26 C35 121.1(9) . . ?
C27 C26 C35 119.2(9) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 C26 118.3(11) . . ?
C28 C27 H27 120.8 . . ?
N8 C28 C27 123.4(12) . . ?
N8 C28 H28 118.3 . . ?
C27 C28 H28 118.3 . . ?
N9 C29 H29 117.6 . . ?
N9 C29 C30 124.8(9) . . ?
C30 C29 H29 117.6 . . ?
C29 C30 H30 121.1 . . ?
C29 C30 C31 117.8(11) . . ?
C31 C30 H30 121.1 . . ?
C30 C31 C36 120.6(10) . . ?
C32 C31 C30 118.6(9) . . ?
C32 C31 C36 120.8(8) . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(8) . . ?
C33 C32 H32 120.3 . . ?
N9 C33 C32 121.4(10) . . ?
N9 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
N10 C34 N12 124.4(9) . . ?
N10 C34 C21 117.2(8) . . ?
N12 C34 C21 118.4(8) . . ?
N10 C35 N11 126.2(7) . . ?
N10 C35 C26 117.3(8) . . ?
N11 C35 C26 116.5(8) . . ?
N11 C36 C31 117.2(8) . . ?
N12 C36 N11 125.9(9) . . ?
N12 C36 C31 116.9(8) . . ?
N13 C37 H37 118.5 . . ?
N13 C37 C38 123.0(7) . . ?
C38 C37 H37 118.5 . . ?
C37 C38 H38 120.5 . . ?
C37 C38 C39 118.9(8) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 C52 122.7(7) . . ?
C40 C39 C38 116.8(8) . . ?
C40 C39 C52 120.2(7) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.7(8) . . ?
C41 C40 H40 120.2 . . ?
N13 C41 C40 122.9(8) . . ?
N13 C41 H41 118.5 . . ?
C40 C41 H41 118.5 . . ?
N14 C42 H42 118.3 . . ?
N14 C42 C43 123.4(8) . . ?
C43 C42 H42 118.3 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.4(8) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 C53 122.3(8) . . ?
C45 C44 C43 117.0(8) . . ?
C45 C44 C53 120.7(8) . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.9(9) . . ?
C46 C45 H45 119.6 . . ?
N14 C46 C45 121.7(9) . . ?
N14 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
N15 C47 H47 118.2 . . ?
N15 C47 C48 123.6(10) . . ?
C48 C47 H47 118.2 . . ?
C47 C48 H48 120.5 . . ?
C49 C48 C47 119.0(10) . . ?
C49 C48 H48 120.5 . . ?
C48 C49 C54 119.8(8) . . ?
C50 C49 C48 117.8(8) . . ?
C50 C49 C54 122.4(8) . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.2(9) . . ?
C51 C50 H50 119.9 . . ?
N15 C51 C50 122.8(8) . . ?
N15 C51 H51 118.6 . . ?
C50 C51 H51 118.6 . . ?
N16 C52 C39 116.8(7) . . ?
N18 C52 N16 125.2(8) . . ?
N18 C52 C39 117.8(7) . . ?
N16 C53 C44 115.3(7) . . ?
N17 C53 N16 125.6(7) . . ?
N17 C53 C44 119.0(7) . . ?
N17 C54 C49 118.5(7) . . ?
N18 C54 N17 125.7(7) . . ?
N18 C54 C49 115.6(7) . . ?
N19 C55 H55 118.2 . . ?
N19 C55 C56 123.6(10) . . ?
C56 C55 H55 118.2 . . ?
C55 C56 H56 120.6 . . ?
C55 C56 C57 118.7(10) . . ?
C57 C56 H56 120.6 . . ?
C56 C57 C70 120.4(9) . . ?
C58 C57 C56 118.1(9) . . ?
C58 C57 C70 121.3(8) . . ?
C57 C58 H58 120.5 . . ?
C57 C58 C59 119.0(8) . . ?
C59 C58 H58 120.5 . . ?
N19 C59 C58 122.6(9) . . ?
N19 C59 H59 118.7 . . ?
C58 C59 H59 118.7 . . ?
N20 C60 H60 119.5 . . ?
N20 C60 C61 121.0(9) . . ?
C61 C60 H60 119.5 . . ?
C60 C61 H61 118.9 . . ?
C62 C61 C60 122.1(9) . . ?
C62 C61 H61 118.9 . . ?
C61 C62 C63 116.9(9) . . ?
C61 C62 C71 123.4(9) . . ?
C63 C62 C71 119.7(9) . . ?
C62 C63 H63 120.2 . . ?
C64 C63 C62 119.5(10) . . ?
C64 C63 H63 120.2 . . ?
N20 C64 C63 122.9(10) . . ?
N20 C64 H64 118.6 . . ?
C63 C64 H64 118.6 . . ?
N21 C1BA H1BA 119.2 . . ?
N21 C1BA C66 121.7(9) . . ?
C66 C1BA H1BA 119.2 . . ?
C1BA C66 H66 120.1 . . ?
C67 C66 C1BA 119.8(9) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 C68 118.6(9) . . ?
C66 C67 C72 121.4(8) . . ?
C68 C67 C72 120.0(9) . . ?
C67 C68 H68 121.4 . . ?
C67 C68 C69 117.1(11) . . ?
C69 C68 H68 121.4 . . ?
N21 C69 C68 124.5(10) . . ?
N21 C69 H69 117.8 . . ?
C68 C69 H69 117.8 . . ?
N22 C70 N24 125.4(8) . . ?
N22 C70 C57 116.9(7) . . ?
N24 C70 C57 117.7(8) . . ?
N22 C71 C62 117.7(7) . . ?
N23 C71 N22 125.2(8) . . ?
N23 C71 C62 117.1(8) . . ?
N23 C72 C67 116.5(7) . . ?
N24 C72 N23 126.9(8) . . ?
N24 C72 C67 116.6(8) . . ?
O1 C73 H73 125.5 . . ?
O1 C73 C74 109(3) . . ?
C74 C73 H73 125.5 . . ?
C75 C74 C73 110(3) . . ?
C79 C74 C73 124(3) . . ?
C79 C74 C75 125(2) . . ?
C74 C75 H75 122.3 . . ?
C74 C75 C76 115(2) . . ?
C76 C75 H75 122.3 . . ?
C77 C76 C75 121(2) . . ?
C77 C76 O2 120(2) . . ?
O2 C76 C75 118(2) . . ?
C76 C77 C78 123(3) . . ?
C76 C77 O3 125(3) . . ?
O3 C77 C78 112(2) . . ?
C77 C78 H78 120.0 . . ?
C77 C78 C79 120(2) . . ?
C79 C78 H78 120.0 . . ?
C74 C79 C78 115(2) . . ?
C74 C79 H79 122.4 . . ?
C78 C79 H79 122.4 . . ?
C80 O2 C76 113.7(19) . . ?
O2 C80 H80A 109.5 . . ?
O2 C80 H80B 109.5 . . ?
O2 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 O3 H3 109.5 . . ?
O4 C81 H81 124.1 . . ?
O4 C81 C82 112(3) . . ?
C82 C81 H81 124.1 . . ?
C83 C82 C81 118(3) . . ?
C87 C82 C81 115(3) . . ?
C87 C82 C83 125(3) . . ?
C82 C83 H83 123.1 . . ?
C82 C83 C84 114(2) . . ?
C84 C83 H83 123.1 . . ?
C85 C84 C83 122(3) . . ?
C85 C84 O5 116(3) . . ?
O5 C84 C83 121(3) . . ?
C84 C85 C86 121(3) . . ?
C84 C85 O6 122(4) . . ?
O6 C85 C86 113(4) . . ?
C85 C86 H86 119.8 . . ?
C85 C86 C87 120(2) . . ?
C87 C86 H86 119.8 . . ?
C82 C87 C86 115(2) . . ?
C82 C87 H87 122.7 . . ?
C86 C87 H87 122.7 . . ?
C88 O5 C84 108(4) . . ?
O5 C88 H88A 109.5 . . ?
O5 C88 H88B 109.5 . . ?
O5 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 O6 H6A 109.5 . . ?
O7 C89 H89 112.9 . . ?
O7 C89 C90 134(4) . . ?
C90 C89 H89 112.9 . . ?
C91 C90 C89 109(3) . . ?
C95 C90 C89 128(3) . . ?
C95 C90 C91 122(2) . . ?
C90 C91 H91 122.1 . . ?
C90 C91 C92 116(2) . . ?
C92 C91 H91 122.1 . . ?
C93 C92 C91 124(3) . . ?
C93 C92 O8 118(3) . . ?
O8 C92 C91 118(3) . . ?
C92 C93 C94 119(3) . . ?
C92 C93 O9 121(3) . . ?
O9 C93 C94 119(3) . . ?
C93 C94 H94 119.7 . . ?
C93 C94 C95 121(2) . . ?
C95 C94 H94 119.7 . . ?
C90 C95 C94 118(2) . . ?
C90 C95 H95 121.2 . . ?
C94 C95 H95 121.2 . . ?
C92 O8 C96 131(4) . . ?
O8 C96 H96A 109.5 . . ?
O8 C96 H96B 109.5 . . ?
O8 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C93 O9 H9A 109.5 . . ?
O10 C97 H97 121.3 . . ?
O10 C97 C98 117(3) . . ?
C98 C97 H97 121.3 . . ?
C99 C98 C97 115(3) . . ?
C103 C98 C97 121(3) . . ?
C103 C98 C99 123(2) . . ?
C98 C99 H99 122.8 . . ?
C98 C99 C100 114(2) . . ?
C100 C99 H99 122.8 . . ?
C101 C100 C99 123(2) . . ?
C101 C100 O11 113(3) . . ?
O11 C100 C99 122(3) . . ?
C100 C101 C102 119(3) . . ?
C100 C101 O12 124(3) . . ?
O12 C101 C102 113(3) . . ?
C101 C102 H102 119.9 . . ?
C101 C102 C103 120(2) . . ?
C103 C102 H102 119.9 . . ?
C98 C103 C102 117(2) . . ?
C98 C103 H103 121.4 . . ?
C102 C103 H103 121.4 . . ?
C104 O11 C100 117(3) . . ?
O11 C104 H10A 109.5 . . ?
O11 C104 H10B 109.5 . . ?
O11 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C101 O12 H12A 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O10 0.84 2.11 2.73(4) 130.0 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 C2 174.5(9) . . . . ?
Zn1 N1 C5 C4 -173.4(7) . . . . ?
Zn1 N21 C1BA C66 174.6(7) 1_566 . . . ?
Zn1 N21 C69 C68 -174.1(11) 1_566 . . . ?
Zn1A N1 C1 C2 -177.6(17) . . . . ?
Zn1A N1 C5 C4 178.3(17) . . . . ?
Zn1A N21 C1BA C66 175(2) 1_566 . . . ?
Zn1A N21 C69 C68 -175(2) 1_566 . . . ?
Zn2 N3 C11 C12 173.1(10) . . . . ?
Zn2 N3 C15 C14 -174.4(9) . . . . ?
Zn2 N9 C29 C30 179.7(11) 1_445 . . . ?
Zn2 N9 C33 C32 -177.9(7) 1_445 . . . ?
Zn3 N2 C6 C7 178.4(8) . . . . ?
Zn3 N2 C10 C9 -176.7(12) . . . . ?
Zn3 N7 C19 C20 171.4(10) . . . . ?
Zn3 N7 C23 C22 -172.6(8) . . . . ?
Zn3A N2 C6 C7 178.1(11) . . . . ?
Zn3A N2 C10 C9 -177.1(13) . . . . ?
Zn3A N7 C19 C20 -177.7(12) . . . . ?
Zn3A N7 C23 C22 175.9(10) . . . . ?
Zn4 N8 C24 C25 -176.3(8) . . . . ?
Zn4 N8 C28 C27 178.3(10) . . . . ?
Zn4 N13 C37 C38 -173.1(8) . . . . ?
Zn4 N13 C41 C40 173.6(11) . . . . ?
Zn4A N8 C24 C25 -176.2(9) . . . . ?
Zn4A N8 C28 C27 176.6(10) . . . . ?
Zn4A N13 C37 C38 162.6(9) . . . . ?
Zn4A N13 C41 C40 -163.0(11) . . . . ?
Zn5 N15 C47 C48 179.6(12) . . . . ?
Zn5 N15 C51 C50 -179.4(9) . . . . ?
Zn5 N20 C60 C61 -177.3(7) 1_565 . . . ?
Zn5 N20 C64 C63 -179.7(11) 1_565 . . . ?
Zn5A N15 C47 C48 177.5(13) . . . . ?
Zn5A N15 C51 C50 -178.0(11) . . . . ?
Zn5A N20 C60 C61 173.3(9) 1_565 . . . ?
Zn5A N20 C64 C63 -169.6(12) 1_565 . . . ?
Zn6 N14 C42 C43 178.1(9) . . . . ?
Zn6 N14 C46 C45 -177.4(10) . . . . ?
Zn6 N19 C55 C56 177.7(12) . . . . ?
Zn6 N19 C59 C58 -178.1(7) . . . . ?
N1 C1 C2 C3 -0.9(18) . . . . ?
N2 C6 C7 C8 2.3(17) . . . . ?
N3 C11 C12 C13 1(2) . . . . ?
N7 C19 C20 C21 2(2) . . . . ?
N8 C24 C25 C26 -0.6(16) . . . . ?
N9 C29 C30 C31 -4(2) . . . . ?
N13 C37 C38 C39 -2.1(16) . . . . ?
N14 C42 C43 C44 -0.4(19) . . . . ?
N15 C47 C48 C49 0(2) . . . . ?
N19 C55 C56 C57 1(2) . . . . ?
N20 C60 C61 C62 -0.8(15) . . . . ?
N21 C1BA C66 C67 0.0(14) . . . . ?
C1 N1 C5 C4 0.1(14) . . . . ?
C1 C2 C3 C4 0.5(15) . . . . ?
C1 C2 C3 C16 -179.9(9) . . . . ?
C2 C3 C4 C5 0.1(14) . . . . ?
C2 C3 C16 N4 -7.0(13) . . . . ?
C2 C3 C16 N6 174.1(9) . . . . ?
C3 C4 C5 N1 -0.5(14) . . . . ?
C4 C3 C16 N4 172.6(8) . . . . ?
C4 C3 C16 N6 -6.3(13) . . . . ?
C5 N1 C1 C2 0.6(16) . . . . ?
C6 N2 C10 C9 6(2) . . . . ?
C6 C7 C8 C9 -1.7(17) . . . . ?
C6 C7 C8 C17 176.8(10) . . . . ?
C7 C8 C9 C10 3(2) . . . . ?
C7 C8 C17 N4 178.4(9) . . . . ?
C7 C8 C17 N5 -2.0(14) . . . . ?
C8 C9 C10 N2 -5(2) . . . . ?
C9 C8 C17 N4 -3.1(14) . . . . ?
C9 C8 C17 N5 176.4(11) . . . . ?
C10 N2 C6 C7 -4.3(18) . . . . ?
C11 N3 C15 C14 2.5(17) . . . . ?
C11 C12 C13 C14 2.0(17) . . . . ?
C11 C12 C13 C18 -178.7(11) . . . . ?
C12 C13 C14 C15 -3.1(17) . . . . ?
C12 C13 C18 N5 -178.5(10) . . . . ?
C12 C13 C18 N6 2.9(14) . . . . ?
C13 C14 C15 N3 0.9(18) . . . . ?
C14 C13 C18 N5 0.8(14) . . . . ?
C14 C13 C18 N6 -177.8(9) . . . . ?
C15 N3 C11 C12 -3.6(18) . . . . ?
C16 N4 C17 N5 -4.6(14) . . . . ?
C16 N4 C17 C8 174.9(8) . . . . ?
C16 N6 C18 N5 -4.0(13) . . . . ?
C16 N6 C18 C13 174.5(8) . . . . ?
C16 C3 C4 C5 -179.5(8) . . . . ?
C17 N4 C16 N6 1.6(13) . . . . ?
C17 N4 C16 C3 -177.2(8) . . . . ?
C17 N5 C18 N6 1.5(13) . . . . ?
C17 N5 C18 C13 -176.9(8) . . . . ?
C17 C8 C9 C10 -175.4(12) . . . . ?
C18 N5 C17 N4 3.1(14) . . . . ?
C18 N5 C17 C8 -176.4(8) . . . . ?
C18 N6 C16 N4 2.3(13) . . . . ?
C18 N6 C16 C3 -178.9(8) . . . . ?
C18 C13 C14 C15 177.6(10) . . . . ?
C19 N7 C23 C22 1.1(16) . . . . ?
C19 C20 C21 C22 -1.0(18) . . . . ?
C19 C20 C21 C34 179.3(11) . . . . ?
C20 C21 C22 C23 0.0(15) . . . . ?
C20 C21 C34 N10 0.1(14) . . . . ?
C20 C21 C34 N12 -180.0(10) . . . . ?
C21 C22 C23 N7 0.0(17) . . . . ?
C22 C21 C34 N10 -179.5(9) . . . . ?
C22 C21 C34 N12 0.4(14) . . . . ?
C23 N7 C19 C20 -2.1(18) . . . . ?
C24 N8 C28 C27 1.1(18) . . . . ?
C24 C25 C26 C27 -1.4(15) . . . . ?
C24 C25 C26 C35 179.0(9) . . . . ?
C25 C26 C27 C28 3.2(16) . . . . ?
C25 C26 C35 N10 159.4(9) . . . . ?
C25 C26 C35 N11 -22.1(12) . . . . ?
C26 C27 C28 N8 -3.0(19) . . . . ?
C27 C26 C35 N10 -20.2(12) . . . . ?
C27 C26 C35 N11 158.3(9) . . . . ?
C28 N8 C24 C25 0.8(15) . . . . ?
C29 N9 C33 C32 -0.8(15) . . . . ?
C29 C30 C31 C32 4.5(17) . . . . ?
C29 C30 C31 C36 -175.4(11) . . . . ?
C30 C31 C32 C33 -3.1(15) . . . . ?
C30 C31 C36 N11 164.2(9) . . . . ?
C30 C31 C36 N12 -15.1(13) . . . . ?
C31 C32 C33 N9 1.2(15) . . . . ?
C32 C31 C36 N11 -15.8(12) . . . . ?
C32 C31 C36 N12 165.0(8) . . . . ?
C33 N9 C29 C30 3(2) . . . . ?
C34 N10 C35 N11 3.0(12) . . . . ?
C34 N10 C35 C26 -178.6(8) . . . . ?
C34 N12 C36 N11 1.7(13) . . . . ?
C34 N12 C36 C31 -179.1(8) . . . . ?
C34 C21 C22 C23 179.7(10) . . . . ?
C35 N10 C34 N12 0.5(13) . . . . ?
C35 N10 C34 C21 -179.6(8) . . . . ?
C35 N11 C36 N12 1.3(12) . . . . ?
C35 N11 C36 C31 -177.9(7) . . . . ?
C35 C26 C27 C28 -177.3(10) . . . . ?
C36 N11 C35 N10 -3.8(12) . . . . ?
C36 N11 C35 C26 177.8(7) . . . . ?
C36 N12 C34 N10 -2.7(13) . . . . ?
C36 N12 C34 C21 177.5(8) . . . . ?
C36 C31 C32 C33 176.9(9) . . . . ?
C37 N13 C41 C40 -1(2) . . . . ?
C37 C38 C39 C40 1.8(15) . . . . ?
C37 C38 C39 C52 175.6(9) . . . . ?
C38 C39 C40 C41 -1.2(18) . . . . ?
C38 C39 C52 N16 -18.7(14) . . . . ?
C38 C39 C52 N18 165.8(9) . . . . ?
C39 C40 C41 N13 1(2) . . . . ?
C40 C39 C52 N16 155.0(10) . . . . ?
C40 C39 C52 N18 -20.6(14) . . . . ?
C41 N13 C37 C38 1.7(17) . . . . ?
C42 N14 C46 C45 -0.5(19) . . . . ?
C42 C43 C44 C45 -1.1(17) . . . . ?
C42 C43 C44 C53 176.4(10) . . . . ?
C43 C44 C45 C46 1.8(18) . . . . ?
C43 C44 C53 N16 -168.0(9) . . . . ?
C43 C44 C53 N17 10.2(14) . . . . ?
C44 C45 C46 N14 -1(2) . . . . ?
C45 C44 C53 N16 9.4(14) . . . . ?
C45 C44 C53 N17 -172.4(10) . . . . ?
C46 N14 C42 C43 1.2(18) . . . . ?
C47 N15 C51 C50 -0.6(17) . . . . ?
C47 C48 C49 C50 0(2) . . . . ?
C47 C48 C49 C54 176.4(12) . . . . ?
C48 C49 C50 C51 0.5(18) . . . . ?
C48 C49 C54 N17 175.3(11) . . . . ?
C48 C49 C54 N18 -10.1(15) . . . . ?
C49 C50 C51 N15 0.0(18) . . . . ?
C50 C49 C54 N17 -8.1(15) . . . . ?
C50 C49 C54 N18 166.6(10) . . . . ?
C51 N15 C47 C48 1(2) . . . . ?
C52 N16 C53 N17 0.0(13) . . . . ?
C52 N16 C53 C44 178.0(8) . . . . ?
C52 N18 C54 N17 1.1(14) . . . . ?
C52 N18 C54 C49 -173.1(8) . . . . ?
C52 C39 C40 C41 -175.3(11) . . . . ?
C53 N16 C52 N18 3.0(13) . . . . ?
C53 N16 C52 C39 -172.2(8) . . . . ?
C53 N17 C54 N18 1.4(14) . . . . ?
C53 N17 C54 C49 175.5(8) . . . . ?
C53 C44 C45 C46 -175.7(11) . . . . ?
C54 N17 C53 N16 -2.0(13) . . . . ?
C54 N17 C53 C44 180.0(8) . . . . ?
C54 N18 C52 N16 -3.5(13) . . . . ?
C54 N18 C52 C39 171.7(8) . . . . ?
C54 C49 C50 C51 -176.2(10) . . . . ?
C55 N19 C59 C58 4.0(15) . . . . ?
C55 C56 C57 C58 3.5(18) . . . . ?
C55 C56 C57 C70 178.0(12) . . . . ?
C56 C57 C58 C59 -3.8(14) . . . . ?
C56 C57 C70 N22 27.8(13) . . . . ?
C56 C57 C70 N24 -151.4(10) . . . . ?
C57 C58 C59 N19 0.0(14) . . . . ?
C58 C57 C70 N22 -157.8(8) . . . . ?
C58 C57 C70 N24 22.9(12) . . . . ?
C59 N19 C55 C56 -4(2) . . . . ?
C60 N20 C64 C63 4.7(19) . . . . ?
C60 C61 C62 C63 0.6(15) . . . . ?
C60 C61 C62 C71 179.9(9) . . . . ?
C61 C62 C63 C64 2.2(18) . . . . ?
C61 C62 C71 N22 161.7(9) . . . . ?
C61 C62 C71 N23 -16.9(13) . . . . ?
C62 C63 C64 N20 -5(2) . . . . ?
C63 C62 C71 N22 -19.0(13) . . . . ?
C63 C62 C71 N23 162.4(10) . . . . ?
C64 N20 C60 C61 -1.8(15) . . . . ?
C1BA N21 C69 C68 2.1(19) . . . . ?
C1BA C66 C67 C68 0.9(14) . . . . ?
C1BA C66 C67 C72 179.7(8) . . . . ?
C66 C67 C68 C69 -0.4(16) . . . . ?
C66 C67 C72 N23 -169.3(7) . . . . ?
C66 C67 C72 N24 10.2(11) . . . . ?
C67 C68 C69 N21 -1(2) . . . . ?
C68 C67 C72 N23 9.5(12) . . . . ?
C68 C67 C72 N24 -171.0(9) . . . . ?
C69 N21 C1BA C66 -1.5(14) . . . . ?
C70 N22 C71 N23 -1.0(12) . . . . ?
C70 N22 C71 C62 -179.5(7) . . . . ?
C70 N24 C72 N23 3.0(11) . . . . ?
C70 N24 C72 C67 -176.4(7) . . . . ?
C70 C57 C58 C59 -178.2(8) . . . . ?
C71 N22 C70 N24 2.0(12) . . . . ?
C71 N22 C70 C57 -177.2(7) . . . . ?
C71 N23 C72 N24 -2.2(12) . . . . ?
C71 N23 C72 C67 177.2(7) . . . . ?
C71 C62 C63 C64 -177.2(11) . . . . ?
C72 N23 C71 N22 1.0(12) . . . . ?
C72 N23 C71 C62 179.5(7) . . . . ?
C72 N24 C70 N22 -2.9(11) . . . . ?
C72 N24 C70 C57 176.3(7) . . . . ?
C72 C67 C68 C69 -179.2(10) . . . . ?
O1 C73 C74 C75 178(2) . . . . ?
O1 C73 C74 C79 -2(4) . . . . ?
C73 C74 C75 C76 179.3(19) . . . . ?
C73 C74 C79 C78 -178(2) . . . . ?
C74 C75 C76 C77 -1(3) . . . . ?
C74 C75 C76 O2 179.0(16) . . . . ?
C75 C74 C79 C78 3(3) . . . . ?
C75 C76 C77 C78 1(3) . . . . ?
C75 C76 C77 O3 177(2) . . . . ?
C75 C76 O2 C80 -1(2) . . . . ?
C76 C77 C78 C79 1(3) . . . . ?
C77 C76 O2 C80 178.3(19) . . . . ?
C77 C78 C79 C74 -3(3) . . . . ?
C79 C74 C75 C76 -2(3) . . . . ?
O2 C76 C77 C78 -178.9(17) . . . . ?
O2 C76 C77 O3 -3(3) . . . . ?
O3 C77 C78 C79 -175.4(17) . . . . ?
O4 C81 C82 C83 20(6) . . . . ?
O4 C81 C82 C87 -171(5) . . . . ?
C81 C82 C83 C84 -174(4) . . . . ?
C81 C82 C87 C86 176(3) . . . . ?
C82 C83 C84 C85 -8(7) . . . . ?
C82 C83 C84 O5 -178(4) . . . . ?
C83 C82 C87 C86 -16(6) . . . . ?
C83 C84 C85 C86 -5(8) . . . . ?
C83 C84 C85 O6 -159(5) . . . . ?
C83 C84 O5 C88 -11(6) . . . . ?
C84 C85 C86 C87 9(8) . . . . ?
C85 C84 O5 C88 178(5) . . . . ?
C85 C86 C87 C82 2(6) . . . . ?
C87 C82 C83 C84 19(6) . . . . ?
O5 C84 C85 C86 166(5) . . . . ?
O5 C84 C85 O6 12(8) . . . . ?
O6 C85 C86 C87 165(4) . . . . ?
O7 C89 C90 C91 13(7) . . . . ?
O7 C89 C90 C95 -177(5) . . . . ?
C89 C90 C91 C92 172(3) . . . . ?
C89 C90 C95 C94 -175(4) . . . . ?
C90 C91 C92 C93 7(6) . . . . ?
C90 C91 C92 O8 -178(4) . . . . ?
C91 C90 C95 C94 -6(6) . . . . ?
C91 C92 C93 C94 -9(8) . . . . ?
C91 C92 C93 O9 -180(4) . . . . ?
C91 C92 O8 C96 0(10) . . . . ?
C92 C93 C94 C95 4(7) . . . . ?
C93 C92 O8 C96 175(8) . . . . ?
C93 C94 C95 C90 4(6) . . . . ?
C95 C90 C91 C92 2(6) . . . . ?
O8 C92 C93 C94 175(4) . . . . ?
O8 C92 C93 O9 5(8) . . . . ?
O9 C93 C94 C95 175(4) . . . . ?
O10 C97 C98 C99 10(5) . . . . ?
O10 C97 C98 C103 -172(3) . . . . ?
C97 C98 C99 C100 -175(3) . . . . ?
C97 C98 C103 C102 -176(3) . . . . ?
C98 C99 C100 C101 -19(6) . . . . ?
C98 C99 C100 O11 173(4) . . . . ?
C99 C98 C103 C102 2(5) . . . . ?
C99 C100 C101 C102 19(7) . . . . ?
C99 C100 C101 O12 174(4) . . . . ?
C99 C100 O11 C104 -8(6) . . . . ?
C100 C101 C102 C103 -7(7) . . . . ?
C101 C100 O11 C104 -177(4) . . . . ?
C101 C102 C103 C98 -3(6) . . . . ?
C103 C98 C99 C100 8(5) . . . . ?
O11 C100 C101 C102 -173(4) . . . . ?
O11 C100 C101 O12 -17(7) . . . . ?
O12 C101 C102 C103 -166(4) . . . . ?

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

data_zni2mof-cf3phenylazide_a
_database_code_depnum_ccdc_archive 'CCDC 1545814'
_audit_update_record             
;
2017-04-24 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_zni2mof-cf3phenylazide_a 
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: These systems contain solvent accessible channels
that will contain highly disordered guest and solvent molecules.
;
# end Validation Reply Form
_audit_creation_date             2017-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H24 I6 N12 Zn3, 0.68(C5 H12 O), 0.66(C7 H4 F3 N3)'
_chemical_formula_sum            'C44.03 H34.79 F1.99 I6 N13.99 O0.68 Zn3'
_chemical_formula_weight         1765.98
_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 0.0000 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0040 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -1.9020 0.6870 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0020 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2610 0.5370 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.2912(17)
_cell_length_b                   14.8832(7)
_cell_length_c                   30.9415(15)
_cell_angle_alpha                90
_cell_angle_beta                 101.8270(10)
_cell_angle_gamma                90
_cell_volume                     15906.9(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9541
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.243
_cell_measurement_theta_min      2.190
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.9356
_exptl_absorpt_correction_T_min  0.8284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1317 before and 0.0730 after correction. The Ratio of minimum to maximum transmission is 0.8854. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             6626
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            113242
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        14.262
_diffrn_reflns_theta_max         14.262
_diffrn_reflns_theta_min         0.782
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX II CCD Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker APEX II CCD Detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Si 1 1 1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11742
_reflns_number_total             14007
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX2 v2014.3 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL XT-2014/5 (Sheldrick, 2015)'
_refine_diff_density_max         2.614
_refine_diff_density_min         -2.097
_refine_diff_density_rms         0.430
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         14007
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.156
_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)+(0.1337P)²+128.1977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2271
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{N13, N13A}
{N14, N14A}
{N15, N15A}
{C42, C42A}
{C43, C43A}
{C44, C44A}
{C45, C45A}
{C46, C46A}
{C47, C47A}
{C48, C48A}
3. Restrained distances
 C40-C37 \\sim C40-C38 \\sim C40-C39
 with sigma of 0.02
 C45-C46 \\sim C45-C44
 with sigma of 0.02
 C46-C47 \\sim C43-C44
 with sigma of 0.02
 C42-C47 \\sim C43-C42
 with sigma of 0.02
 C47-N15 \\sim C43-N15
 with sigma of 0.02
 C48-F1 \\sim C48A-F1A \\sim C48-F2 \\sim C48A-F2A \\sim C48-F3 \\sim C48A-F3A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Zn1) = Uanis(Zn1A)
Uanis(I1) = Uanis(I1A)
Uanis(I2) = Uanis(I2A)
Uanis(F1) = Uanis(F1A)
Uanis(F2) = Uanis(F2A)
Uanis(F3) = Uanis(F3A)
Uanis(N13) = Uanis(N13A)
Uanis(N14) = Uanis(N14A)
Uanis(N15) = Uanis(N15A)
Uanis(C42) = Uanis(C42A)
Uanis(C43) = Uanis(C43A)
Uanis(C44) = Uanis(C44A)
Uanis(C45) = Uanis(C45A)
Uanis(C46) = Uanis(C46A)
Uanis(C47) = Uanis(C47A)
Uanis(C48) = Uanis(C48A)
5. Rigid body (RIGU) restrains
 C39, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C44, C45, C46, C48, F1, F2, F3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Zn1A)=Sof(I1A)=Sof(I2A)=1-FVAR(1)
 Sof(Zn1)=Sof(I1)=Sof(I2)=FVAR(1)
 Sof(O1)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(C41)=Sof(H41A)=
 Sof(H41B)=Sof(H41C)=FVAR(2)
 Sof(N13)=Sof(N14)=Sof(N15)=Sof(C42)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=
 Sof(C45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(F1)=Sof(F2)=Sof(F3)=
 FVAR(3)
 Sof(N13A)=Sof(N14A)=Sof(N15A)=Sof(C42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=
 Sof(H44A)=Sof(C45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(F1A)=
 Sof(F2A)=Sof(F3A)=FVAR(4)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
 C43(H43), C44(H44), C46(H46), C47(H47), C43A(H43A), C44A(H44A), C46A(H46A),
 C47A(H47A)
7.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.91662(7) 0.62652(16) 0.90670(8) 0.0396(5) Uani 0.848(6) 1 d . . P A 1
I1 I 0.97334(5) 0.64924(10) 0.86886(6) 0.0566(4) Uani 0.848(6) 1 d . . P A 1
I2 I 0.88134(7) 0.74335(8) 0.94336(4) 0.0583(4) Uani 0.848(6) 1 d . . P A 1
Zn1A Zn 0.9077(4) 0.6269(11) 0.9137(5) 0.0396(5) Uani 0.152(6) 1 d . . P A 2
I1A I 0.9657(3) 0.6629(6) 0.8807(3) 0.0566(4) Uani 0.152(6) 1 d . . P A 2
I2A I 0.8672(3) 0.7330(5) 0.9489(3) 0.0583(4) Uani 0.152(6) 1 d . . P A 2
Zn2 Zn 0.62303(3) 0.59880(6) 0.55985(3) 0.0418(2) Uani 1 1 d . . . . .
I3 I 0.60308(2) 0.73842(4) 0.59741(3) 0.0717(3) Uani 1 1 d . . . . .
I4 I 0.64324(2) 0.59435(5) 0.48583(2) 0.0652(2) Uani 1 1 d . . . . .
Zn3 Zn 0.32681(3) 0.36359(6) 0.72863(3) 0.0410(2) Uani 1 1 d . . . . .
I5 I 0.36987(2) 0.34870(4) 0.80542(2) 0.0539(2) Uani 1 1 d . . . . .
I6 I 0.26503(2) 0.27271(4) 0.70300(2) 0.0541(2) Uani 1 1 d . . . . .
N1 N 0.8760(2) 0.5595(4) 0.8595(2) 0.0431(16) Uani 1 1 d . . . . .
N2 N 0.66658(18) 0.5372(4) 0.6051(2) 0.0399(15) Uani 1 1 d . . . . .
N3 N 0.81494(19) 0.0003(4) 0.7201(2) 0.0403(14) Uani 1 1 d . . . . .
N4 N 0.77783(17) 0.4565(4) 0.7260(2) 0.0359(13) Uani 1 1 d . . . . .
N5 N 0.76473(18) 0.3178(4) 0.6872(2) 0.0357(13) Uani 1 1 d . . . . .
N6 N 0.81800(18) 0.3292(4) 0.7483(2) 0.0374(14) Uani 1 1 d . . . . .
N7 N 0.57824(18) 0.5095(4) 0.5576(2) 0.0400(15) Uani 1 1 d . . . . .
N8 N 0.36051(18) 0.3407(4) 0.6829(2) 0.0389(14) Uani 1 1 d . . . . .
N9 N 0.4292(2) -0.0212(4) 0.4525(2) 0.0463(16) Uani 1 1 d . . . . .
N10 N 0.46231(18) 0.3496(4) 0.5905(2) 0.0387(14) Uani 1 1 d . . . . .
N11 N 0.42587(18) 0.2194(4) 0.5654(2) 0.0364(14) Uani 1 1 d . . . . .
N12 N 0.47593(19) 0.2673(4) 0.5294(2) 0.0380(14) Uani 1 1 d . . . . .
C1 C 0.8480(2) 0.6004(5) 0.8313(3) 0.0415(18) Uani 1 1 d . . . . .
H1 H 0.8435 0.6623 0.8356 0.050 Uiso 1 1 calc R . . . .
C2 C 0.8250(2) 0.5568(5) 0.7958(3) 0.0408(18) Uani 1 1 d . . . . .
H2 H 0.8054 0.5887 0.7761 0.049 Uiso 1 1 calc R . . . .
C3 C 0.8311(2) 0.4666(5) 0.7894(3) 0.0402(18) Uani 1 1 d . . . . .
C4 C 0.8594(3) 0.4237(6) 0.8196(4) 0.071(3) Uani 1 1 d . . . . .
H4 H 0.8638 0.3612 0.8169 0.085 Uiso 1 1 calc R . . . .
C5 C 0.8814(4) 0.4714(6) 0.8537(4) 0.085(4) Uani 1 1 d . . . . .
H5 H 0.9011 0.4410 0.8739 0.103 Uiso 1 1 calc R . . . .
C6 C 0.6770(2) 0.4532(5) 0.5968(3) 0.0442(19) Uani 1 1 d . . . . .
H6 H 0.6639 0.4242 0.5707 0.053 Uiso 1 1 calc R . . . .
C7 C 0.7064(2) 0.4069(5) 0.6250(3) 0.0404(17) Uani 1 1 d . . . . .
H7 H 0.7128 0.3471 0.6185 0.049 Uiso 1 1 calc R . . . .
C8 C 0.7258(2) 0.4495(5) 0.6623(2) 0.0343(15) Uani 1 1 d . . . . .
C9 C 0.7152(2) 0.5369(5) 0.6710(3) 0.0416(18) Uani 1 1 d . . . . .
H9 H 0.7286 0.5679 0.6965 0.050 Uiso 1 1 calc R . . . .
C10 C 0.6849(2) 0.5780(5) 0.6423(3) 0.0436(19) Uani 1 1 d . . . . .
H10 H 0.6769 0.6364 0.6490 0.052 Uiso 1 1 calc R . . . .
C11 C 0.8420(2) 0.0595(5) 0.7415(3) 0.051(2) Uani 1 1 d . . . . .
H11 H 0.8656 0.0363 0.7581 0.061 Uiso 1 1 calc R . . . .
C12 C 0.8366(2) 0.1510(5) 0.7403(3) 0.051(2) Uani 1 1 d . . . . .
H12 H 0.8558 0.1901 0.7561 0.061 Uiso 1 1 calc R . . . .
C13 C 0.8020(2) 0.1853(5) 0.7151(3) 0.0375(16) Uani 1 1 d . . . . .
C14 C 0.7751(2) 0.1255(5) 0.6925(3) 0.0442(18) Uani 1 1 d . . . . .
H14 H 0.7518 0.1468 0.6745 0.053 Uiso 1 1 calc R . . . .
C15 C 0.7824(2) 0.0339(5) 0.6964(3) 0.0441(18) Uani 1 1 d . . . . .
H15 H 0.7633 -0.0064 0.6815 0.053 Uiso 1 1 calc R . . . .
C16 C 0.8081(2) 0.4156(4) 0.7521(3) 0.0349(16) Uani 1 1 d . . . . .
C17 C 0.7578(2) 0.4055(5) 0.6938(2) 0.0353(16) Uani 1 1 d . . . . .
C18 C 0.7943(2) 0.2841(5) 0.7161(2) 0.0356(16) Uani 1 1 d . . . . .
C19 C 0.5642(3) 0.4965(8) 0.5940(3) 0.077(4) Uani 1 1 d . . . . .
H19 H 0.5755 0.5286 0.6200 0.092 Uiso 1 1 calc R . . . .
C20 C 0.5340(3) 0.4387(8) 0.5956(3) 0.070(3) Uani 1 1 d . . . . .
H20 H 0.5259 0.4291 0.6227 0.084 Uiso 1 1 calc R . . . .
C21 C 0.5157(2) 0.3951(5) 0.5581(2) 0.0368(16) Uani 1 1 d . . . . .
C22 C 0.5309(3) 0.4051(6) 0.5200(3) 0.0460(19) Uani 1 1 d . . . . .
H22 H 0.5200 0.3734 0.4937 0.055 Uiso 1 1 calc R . . . .
C23 C 0.5619(2) 0.4624(6) 0.5215(3) 0.0453(18) Uani 1 1 d . . . . .
H23 H 0.5723 0.4689 0.4956 0.054 Uiso 1 1 calc R . . . .
C24 C 0.3519(3) 0.2776(6) 0.6505(4) 0.058(2) Uani 1 1 d . . . . .
H24 H 0.3288 0.2439 0.6483 0.070 Uiso 1 1 calc R . . . .
C25 C 0.3750(3) 0.2604(7) 0.6211(3) 0.058(2) Uani 1 1 d . . . . .
H25 H 0.3677 0.2157 0.5990 0.070 Uiso 1 1 calc R . . . .
C26 C 0.4083(2) 0.3074(5) 0.6236(3) 0.0399(17) Uani 1 1 d . . . . .
C27 C 0.4184(3) 0.3701(8) 0.6574(4) 0.071(3) Uani 1 1 d . . . . .
H27 H 0.4424 0.4010 0.6614 0.086 Uiso 1 1 calc R . . . .
C28 C 0.3937(3) 0.3861(9) 0.6841(4) 0.080(4) Uani 1 1 d . . . . .
H28 H 0.4001 0.4327 0.7053 0.096 Uiso 1 1 calc R . . . .
C29 C 0.4613(2) 0.0311(5) 0.4536(3) 0.0450(19) Uani 1 1 d . . . . .
H29 H 0.4794 0.0156 0.4360 0.054 Uiso 1 1 calc R . . . .
C30 C 0.4673(2) 0.1065(5) 0.4804(3) 0.0421(18) Uani 1 1 d . . . . .
H30 H 0.4894 0.1430 0.4803 0.051 Uiso 1 1 calc R . . . .
C31 C 0.4423(2) 0.1295(5) 0.5068(3) 0.0398(17) Uani 1 1 d . . . . .
C32 C 0.4094(3) 0.0750(7) 0.5052(4) 0.063(3) Uani 1 1 d . . . . .
H32 H 0.3910 0.0886 0.5228 0.076 Uiso 1 1 calc R . . . .
C33 C 0.4045(3) 0.0020(7) 0.4777(3) 0.063(3) Uani 1 1 d . . . . .
H33 H 0.3822 -0.0342 0.4766 0.076 Uiso 1 1 calc R . . . .
C34 C 0.4825(2) 0.3346(5) 0.5589(2) 0.0368(16) Uani 1 1 d . . . . .
C35 C 0.4338(2) 0.2921(5) 0.5909(3) 0.0389(17) Uani 1 1 d . . . . .
C36 C 0.4483(2) 0.2110(5) 0.5353(2) 0.0381(17) Uani 1 1 d . . . . .
O1 O 0.3217(7) 0.0979(15) 0.5480(8) 0.155(9) Uani 0.678(15) 1 d . U P B 1
C37 C 0.3090(8) 0.0378(19) 0.6162(6) 0.123(10) Uani 0.678(15) 1 d D . P B 1
H37A H 0.2980 0.0960 0.6220 0.185 Uiso 0.678(15) 1 calc GR . P B 1
H37B H 0.3365 0.0362 0.6304 0.185 Uiso 0.678(15) 1 calc GR . P B 1
H37C H 0.2953 -0.0104 0.6281 0.185 Uiso 0.678(15) 1 calc GR . P B 1
C38 C 0.2641(7) 0.001(2) 0.5448(8) 0.142(13) Uani 0.678(15) 1 d D . P B 1
H38A H 0.2469 0.0520 0.5460 0.213 Uiso 0.678(15) 1 calc GR . P B 1
H38B H 0.2554 -0.0506 0.5603 0.213 Uiso 0.678(15) 1 calc GR . P B 1
H38C H 0.2632 -0.0158 0.5140 0.213 Uiso 0.678(15) 1 calc GR . P B 1
C39 C 0.3328(10) -0.0444(19) 0.5571(12) 0.169(15) Uani 0.678(15) 1 d D U P B 1
H39A H 0.3413 -0.0285 0.5298 0.253 Uiso 0.678(15) 1 calc GR . P B 1
H39B H 0.3202 -0.1033 0.5535 0.253 Uiso 0.678(15) 1 calc GR . P B 1
H39C H 0.3553 -0.0468 0.5816 0.253 Uiso 0.678(15) 1 calc GR . P B 1
C40 C 0.3047(5) 0.0251(14) 0.5666(5) 0.100(7) Uani 0.678(15) 1 d D U P B 1
C41 C 0.2955(11) 0.168(2) 0.5315(13) 0.168(14) Uani 0.678(15) 1 d . U P B 1
H41A H 0.2930 0.1725 0.4994 0.252 Uiso 0.678(15) 1 calc GR . P B 1
H41B H 0.3051 0.2247 0.5454 0.252 Uiso 0.678(15) 1 calc GR . P B 1
H41C H 0.2701 0.1544 0.5382 0.252 Uiso 0.678(15) 1 calc GR . P B 1
N13 N 0.7914(9) 0.7526(19) 0.4171(8) 0.138(10) Uani 0.357(16) 1 d . . P C 1
N14 N 0.7962(6) 0.6780(17) 0.4170(7) 0.101(6) Uani 0.357(16) 1 d . . P C 1
N15 N 0.8054(4) 0.5985(15) 0.4127(6) 0.098(6) Uani 0.357(16) 1 d D . P C 1
C42 C 0.7770(5) 0.5337(12) 0.4157(6) 0.083(5) Uani 0.357(16) 1 d D . P C 1
C43 C 0.7379(4) 0.5593(14) 0.4158(6) 0.077(5) Uani 0.357(16) 1 d D . P C 1
H43 H 0.7295 0.6199 0.4152 0.092 Uiso 0.357(16) 1 calc R . P C 1
C44 C 0.7131(9) 0.4848(18) 0.4170(8) 0.135(9) Uani 0.357(16) 1 d D U P C 1
H44 H 0.6866 0.4977 0.4158 0.162 Uiso 0.357(16) 1 calc R . P C 1
C45 C 0.7232(9) 0.3995(17) 0.4195(10) 0.155(9) Uani 0.357(16) 1 d D U P C 1
C46 C 0.7590(10) 0.377(2) 0.4192(9) 0.148(9) Uani 0.357(16) 1 d D U P C 1
H46 H 0.7656 0.3152 0.4202 0.178 Uiso 0.357(16) 1 calc R . P C 1
C47 C 0.7880(6) 0.4403(13) 0.4176(5) 0.104(8) Uani 0.357(16) 1 d D . P C 1
H47 H 0.8139 0.4225 0.4176 0.124 Uiso 0.357(16) 1 calc R . P C 1
C48 C 0.7001(10) 0.333(2) 0.4213(9) 0.187(10) Uani 0.357(16) 1 d D U P C 1
F1 F 0.6690(12) 0.336(3) 0.4423(15) 0.176(12) Uani 0.357(16) 1 d D U P C 1
F2 F 0.6812(14) 0.282(3) 0.3859(13) 0.190(11) Uani 0.357(16) 1 d D U P C 1
F3 F 0.7218(12) 0.256(3) 0.4366(16) 0.205(11) Uani 0.357(16) 1 d D U P C 1
N13A N 0.7914(9) 0.7526(19) 0.4171(8) 0.138(10) Uani 0.306(16) 1 d . . P D 2
N14A N 0.7962(6) 0.6780(17) 0.4170(7) 0.101(6) Uani 0.306(16) 1 d . . P D 2
N15A N 0.8054(4) 0.5985(15) 0.4127(6) 0.098(6) Uani 0.306(16) 1 d . . P D 2
C42A C 0.7770(5) 0.5337(12) 0.4157(6) 0.083(5) Uani 0.306(16) 1 d . . P D 2
C43A C 0.7379(4) 0.5593(14) 0.4158(6) 0.077(5) Uani 0.306(16) 1 d . . P D 2
H43A H 0.7295 0.6199 0.4152 0.092 Uiso 0.306(16) 1 calc R . P D 2
C44A C 0.7131(9) 0.4848(18) 0.4170(8) 0.135(9) Uani 0.306(16) 1 d . . P D 2
H44A H 0.6866 0.4977 0.4158 0.162 Uiso 0.306(16) 1 calc R . P D 2
C45A C 0.7232(9) 0.3995(17) 0.4195(10) 0.155(9) Uani 0.306(16) 1 d . . P D 2
C46A C 0.7590(10) 0.377(2) 0.4192(9) 0.148(9) Uani 0.306(16) 1 d . . P D 2
H46A H 0.7656 0.3152 0.4202 0.178 Uiso 0.306(16) 1 calc R . P D 2
C47A C 0.7880(6) 0.4403(13) 0.4176(5) 0.104(8) Uani 0.306(16) 1 d . . P D 2
H47A H 0.8139 0.4225 0.4176 0.124 Uiso 0.306(16) 1 calc R . P D 2
C48A C 0.7001(10) 0.333(2) 0.4213(9) 0.187(10) Uani 0.306(16) 1 d D . P D 2
F1A F 0.6939(17) 0.304(4) 0.4620(12) 0.176(12) Uani 0.306(16) 1 d D . P D 2
F2A F 0.6642(11) 0.350(3) 0.3927(14) 0.190(11) Uani 0.306(16) 1 d D . P D 2
F3A F 0.703(2) 0.254(3) 0.398(2) 0.205(11) Uani 0.306(16) 1 d D . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 I1 2.5401(16) . ?
Zn1 I2 2.538(2) . ?
Zn1 N1 2.081(7) . ?
Zn1 N9 2.100(7) 8_556 ?
Zn1A I1A 2.524(14) . ?
Zn1A I2A 2.521(16) . ?
Zn1A N1 2.074(17) . ?
Zn1A N9 2.030(17) 8_556 ?
Zn2 I3 2.5495(12) . ?
Zn2 I4 2.5352(13) . ?
Zn2 N2 2.070(6) . ?
Zn2 N7 2.055(6) . ?
Zn3 I5 2.5542(11) . ?
Zn3 I6 2.5502(11) . ?
Zn3 N3 2.083(6) 3_455 ?
Zn3 N8 2.054(7) . ?
N1 C1 1.322(10) . ?
N1 C5 1.343(11) . ?
N2 C6 1.343(10) . ?
N2 C10 1.343(10) . ?
N3 Zn3 2.083(6) 3_545 ?
N3 C11 1.366(10) . ?
N3 C15 1.327(10) . ?
N4 C16 1.345(9) . ?
N4 C17 1.334(10) . ?
N5 C17 1.351(10) . ?
N5 C18 1.325(9) . ?
N6 C16 1.344(9) . ?
N6 C18 1.343(9) . ?
N7 C19 1.334(12) . ?
N7 C23 1.345(10) . ?
N8 C24 1.362(11) . ?
N8 C28 1.347(12) . ?
N9 Zn1 2.099(7) 8_455 ?
N9 Zn1A 2.030(17) 8_455 ?
N9 C29 1.367(11) . ?
N9 C33 1.330(12) . ?
N10 C34 1.339(11) . ?
N10 C35 1.324(10) . ?
N11 C35 1.334(10) . ?
N11 C36 1.346(11) . ?
N12 C34 1.344(10) . ?
N12 C36 1.327(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(11) . ?
C3 C4 1.378(11) . ?
C3 C16 1.478(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(12) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.391(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(11) . ?
C8 C9 1.396(11) . ?
C8 C17 1.483(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(10) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.375(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.404(11) . ?
C13 C14 1.381(11) . ?
C13 C18 1.496(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(11) . ?
C15 H15 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.379(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.370(12) . ?
C21 C22 1.398(12) . ?
C21 C34 1.484(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(12) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.361(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.356(12) . ?
C26 C27 1.393(12) . ?
C26 C35 1.502(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.339(15) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.385(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.365(12) . ?
C31 C32 1.409(12) . ?
C31 C36 1.488(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.369(13) . ?
C33 H33 0.9500 . ?
O1 C40 1.42(2) . ?
O1 C41 1.42(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C40 1.522(18) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C40 1.499(19) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C40 1.50(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
N13 N14 1.12(3) . ?
N14 N15 1.24(3) . ?
N15 C42 1.40(3) . ?
C42 C43 1.433(19) . ?
C42 C47 1.44(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.42(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.32(3) . ?
C45 C46 1.31(3) . ?
C45 C48 1.29(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.40(2) . ?
C47 H47 0.9500 . ?
C48 F1 1.39(2) . ?
C48 F2 1.39(2) . ?
C48 F3 1.41(2) . ?
N13A N14A 1.12(3) . ?
N14A N15A 1.24(3) . ?
N15A C42A 1.40(3) . ?
C42A C43A 1.433(19) . ?
C42A C47A 1.44(2) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.42(2) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.32(3) . ?
C45A C46A 1.31(3) . ?
C45A C48A 1.29(4) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.40(2) . ?
C47A H47A 0.9500 . ?
C48A F1A 1.39(2) . ?
C48A F2A 1.41(2) . ?
C48A F3A 1.39(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2 Zn1 I1 128.31(9) . . ?
N1 Zn1 I1 103.6(2) . . ?
N1 Zn1 I2 108.1(2) . . ?
N1 Zn1 N9 97.9(3) . 8_556 ?
N9 Zn1 I1 109.4(2) 8_556 . ?
N9 Zn1 I2 105.4(2) 8_556 . ?
I2A Zn1A I1A 128.3(7) . . ?
N1 Zn1A I1A 97.1(6) . . ?
N1 Zn1A I2A 113.1(7) . . ?
N9 Zn1A I1A 99.7(6) 8_556 . ?
N9 Zn1A I2A 114.0(7) 8_556 . ?
N9 Zn1A N1 100.3(7) 8_556 . ?
I4 Zn2 I3 126.03(4) . . ?
N2 Zn2 I3 106.8(2) . . ?
N2 Zn2 I4 107.0(2) . . ?
N7 Zn2 I3 105.1(2) . . ?
N7 Zn2 I4 108.01(19) . . ?
N7 Zn2 N2 101.3(2) . . ?
I6 Zn3 I5 123.44(4) . . ?
N3 Zn3 I5 105.55(18) 3_455 . ?
N3 Zn3 I6 109.99(18) 3_455 . ?
N8 Zn3 I5 107.93(18) . . ?
N8 Zn3 I6 106.07(18) . . ?
N8 Zn3 N3 101.8(3) . 3_455 ?
C1 N1 Zn1 123.8(5) . . ?
C1 N1 Zn1A 121.1(7) . . ?
C1 N1 C5 118.0(7) . . ?
C5 N1 Zn1 117.7(6) . . ?
C5 N1 Zn1A 120.8(7) . . ?
C6 N2 Zn2 118.6(5) . . ?
C6 N2 C10 118.8(6) . . ?
C10 N2 Zn2 122.6(5) . . ?
C11 N3 Zn3 117.8(5) . 3_545 ?
C15 N3 Zn3 124.5(5) . 3_545 ?
C15 N3 C11 117.6(7) . . ?
C17 N4 C16 115.2(6) . . ?
C18 N5 C17 114.0(6) . . ?
C18 N6 C16 114.2(6) . . ?
C19 N7 Zn2 118.7(5) . . ?
C19 N7 C23 117.2(7) . . ?
C23 N7 Zn2 124.1(6) . . ?
C24 N8 Zn3 123.3(6) . . ?
C28 N8 Zn3 121.4(6) . . ?
C28 N8 C24 115.2(7) . . ?
C29 N9 Zn1 120.1(6) . 8_455 ?
C29 N9 Zn1A 131.5(7) . 8_455 ?
C33 N9 Zn1 121.0(6) . 8_455 ?
C33 N9 Zn1A 109.7(7) . 8_455 ?
C33 N9 C29 118.5(7) . . ?
C35 N10 C34 114.7(6) . . ?
C35 N11 C36 113.8(7) . . ?
C36 N12 C34 113.9(7) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 122.9(7) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(7) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C16 122.4(6) . . ?
C4 C3 C2 117.7(7) . . ?
C4 C3 C16 119.8(7) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(8) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 122.3(8) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
N2 C6 H6 118.7 . . ?
N2 C6 C7 122.6(7) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.6(7) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 C9 119.0(7) . . ?
C7 C8 C17 122.1(7) . . ?
C9 C8 C17 118.9(7) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(7) . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 121.5(7) . . ?
N2 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
N3 C11 H11 118.4 . . ?
N3 C11 C12 123.1(7) . . ?
C12 C11 H11 118.4 . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.4(7) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 C18 119.1(7) . . ?
C14 C13 C12 118.3(7) . . ?
C14 C13 C18 122.4(7) . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(7) . . ?
C15 C14 H14 120.2 . . ?
N3 C15 C14 122.8(7) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N4 C16 C3 118.5(6) . . ?
N6 C16 N4 124.7(6) . . ?
N6 C16 C3 116.7(6) . . ?
N4 C17 N5 125.3(6) . . ?
N4 C17 C8 117.1(6) . . ?
N5 C17 C8 117.7(6) . . ?
N5 C18 N6 126.5(6) . . ?
N5 C18 C13 118.7(6) . . ?
N6 C18 C13 114.7(6) . . ?
N7 C19 H19 118.5 . . ?
N7 C19 C20 123.0(8) . . ?
C20 C19 H19 118.5 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(9) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 118.0(7) . . ?
C20 C21 C34 120.6(8) . . ?
C22 C21 C34 121.3(7) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.4(7) . . ?
C23 C22 H22 120.8 . . ?
N7 C23 C22 123.4(8) . . ?
N7 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
N8 C24 H24 118.4 . . ?
C25 C24 N8 123.3(8) . . ?
C25 C24 H24 118.4 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(8) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 118.2(8) . . ?
C25 C26 C35 121.1(7) . . ?
C27 C26 C35 120.7(7) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.0(9) . . ?
C28 C27 H27 120.5 . . ?
N8 C28 H28 117.8 . . ?
C27 C28 N8 124.5(9) . . ?
C27 C28 H28 117.8 . . ?
N9 C29 H29 120.0 . . ?
N9 C29 C30 120.0(8) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(8) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C32 117.6(8) . . ?
C30 C31 C36 122.0(7) . . ?
C32 C31 C36 120.4(8) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 C31 118.5(9) . . ?
C33 C32 H32 120.8 . . ?
N9 C33 C32 123.8(9) . . ?
N9 C33 H33 118.1 . . ?
C32 C33 H33 118.1 . . ?
N10 C34 N12 125.3(7) . . ?
N10 C34 C21 116.9(6) . . ?
N12 C34 C21 117.8(7) . . ?
N10 C35 N11 125.9(8) . . ?
N10 C35 C26 118.0(7) . . ?
N11 C35 C26 116.0(7) . . ?
N11 C36 C31 116.9(7) . . ?
N12 C36 N11 126.1(7) . . ?
N12 C36 C31 116.9(7) . . ?
C41 O1 C40 114(2) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C37 H37A 109.5 . . ?
C40 C37 H37B 109.5 . . ?
C40 C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C38 H38A 109.5 . . ?
C40 C38 H38B 109.5 . . ?
C40 C38 H38C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
O1 C40 C37 110.6(17) . . ?
O1 C40 C38 117(2) . . ?
O1 C40 C39 95.4(18) . . ?
C38 C40 C37 111.9(18) . . ?
C38 C40 C39 111(2) . . ?
C39 C40 C37 110(2) . . ?
O1 C41 H41A 109.5 . . ?
O1 C41 H41B 109.5 . . ?
O1 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N13 N14 N15 170(3) . . ?
N14 N15 C42 116.3(15) . . ?
N15 C42 C43 121.1(13) . . ?
N15 C42 C47 118.4(14) . . ?
C43 C42 C47 120(2) . . ?
C42 C43 H43 123.4 . . ?
C44 C43 C42 113(2) . . ?
C44 C43 H43 123.4 . . ?
C43 C44 H44 116.7 . . ?
C45 C44 C43 127(3) . . ?
C45 C44 H44 116.7 . . ?
C46 C45 C44 120(3) . . ?
C48 C45 C44 125(3) . . ?
C48 C45 C46 115(3) . . ?
C45 C46 H46 118.5 . . ?
C45 C46 C47 123(3) . . ?
C47 C46 H46 118.5 . . ?
C42 C47 H47 121.4 . . ?
C46 C47 C42 117(2) . . ?
C46 C47 H47 121.4 . . ?
C45 C48 F1 124(3) . . ?
C45 C48 F2 126(3) . . ?
C45 C48 F3 110(3) . . ?
F1 C48 F3 107(4) . . ?
F2 C48 F1 95(3) . . ?
F2 C48 F3 88(4) . . ?
N13A N14A N15A 170(3) . . ?
N14A N15A C42A 116.3(15) . . ?
N15A C42A C43A 121.1(13) . . ?
N15A C42A C47A 118.4(14) . . ?
C43A C42A C47A 120(2) . . ?
C42A C43A H43A 123.4 . . ?
C44A C43A C42A 113(2) . . ?
C44A C43A H43A 123.4 . . ?
C43A C44A H44A 116.7 . . ?
C45A C44A C43A 127(3) . . ?
C45A C44A H44A 116.7 . . ?
C46A C45A C44A 120(3) . . ?
C48A C45A C44A 125(3) . . ?
C48A C45A C46A 115(3) . . ?
C45A C46A H46A 118.5 . . ?
C45A C46A C47A 123(3) . . ?
C47A C46A H46A 118.5 . . ?
C42A C47A H47A 121.4 . . ?
C46A C47A C42A 117(2) . . ?
C46A C47A H47A 121.4 . . ?
C45A C48A F1A 119(3) . . ?
C45A C48A F2A 109(3) . . ?
C45A C48A F3A 122(3) . . ?
F1A C48A F2A 110(4) . . ?
F1A C48A F3A 104(4) . . ?
F3A C48A F2A 89(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 C2 169.6(7) . . . . ?
Zn1 N1 C5 C4 -171.0(12) . . . . ?
Zn1 N9 C29 C30 172.8(6) 8_455 . . . ?
Zn1 N9 C33 C32 -173.8(9) 8_455 . . . ?
Zn1A N1 C1 C2 -177.1(8) . . . . ?
Zn1A N1 C5 C4 176.3(12) . . . . ?
Zn1A N9 C29 C30 172.7(8) 8_455 . . . ?
Zn1A N9 C33 C32 -175.1(11) 8_455 . . . ?
Zn2 N2 C6 C7 179.1(6) . . . . ?
Zn2 N2 C10 C9 -177.0(6) . . . . ?
Zn2 N7 C19 C20 179.4(11) . . . . ?
Zn2 N7 C23 C22 -177.5(7) . . . . ?
Zn3 N3 C11 C12 -176.6(8) 3_545 . . . ?
Zn3 N3 C15 C14 178.2(7) 3_545 . . . ?
Zn3 N8 C24 C25 -177.7(8) . . . . ?
Zn3 N8 C28 C27 175.0(12) . . . . ?
N1 C1 C2 C3 0.6(14) . . . . ?
N2 C6 C7 C8 -1.2(13) . . . . ?
N3 C11 C12 C13 -1.4(16) . . . . ?
N7 C19 C20 C21 -3(2) . . . . ?
N8 C24 C25 C26 0.1(17) . . . . ?
N9 C29 C30 C31 1.5(12) . . . . ?
C1 N1 C5 C4 1(2) . . . . ?
C1 C2 C3 C4 1.4(14) . . . . ?
C1 C2 C3 C16 -179.4(8) . . . . ?
C2 C3 C4 C5 -2.2(18) . . . . ?
C2 C3 C16 N4 -6.5(12) . . . . ?
C2 C3 C16 N6 176.9(8) . . . . ?
C3 C4 C5 N1 1(2) . . . . ?
C4 C3 C16 N4 172.7(10) . . . . ?
C4 C3 C16 N6 -3.9(13) . . . . ?
C5 N1 C1 C2 -1.7(15) . . . . ?
C6 N2 C10 C9 2.7(12) . . . . ?
C6 C7 C8 C9 0.9(12) . . . . ?
C6 C7 C8 C17 -179.2(7) . . . . ?
C7 C8 C9 C10 1.1(12) . . . . ?
C7 C8 C17 N4 171.9(7) . . . . ?
C7 C8 C17 N5 -6.9(11) . . . . ?
C8 C9 C10 N2 -2.9(13) . . . . ?
C9 C8 C17 N4 -8.2(11) . . . . ?
C9 C8 C17 N5 173.0(7) . . . . ?
C10 N2 C6 C7 -0.6(13) . . . . ?
C11 N3 C15 C14 0.3(13) . . . . ?
C11 C12 C13 C14 -0.4(14) . . . . ?
C11 C12 C13 C18 175.3(9) . . . . ?
C12 C13 C14 C15 1.9(13) . . . . ?
C12 C13 C18 N5 169.7(8) . . . . ?
C12 C13 C18 N6 -12.9(11) . . . . ?
C13 C14 C15 N3 -1.9(14) . . . . ?
C14 C13 C18 N5 -14.8(12) . . . . ?
C14 C13 C18 N6 162.6(8) . . . . ?
C15 N3 C11 C12 1.4(14) . . . . ?
C16 N4 C17 N5 2.8(11) . . . . ?
C16 N4 C17 C8 -175.9(7) . . . . ?
C16 N6 C18 N5 4.4(12) . . . . ?
C16 N6 C18 C13 -172.7(7) . . . . ?
C16 C3 C4 C5 178.5(12) . . . . ?
C17 N4 C16 N6 -1.8(12) . . . . ?
C17 N4 C16 C3 -178.1(7) . . . . ?
C17 N5 C18 N6 -3.6(12) . . . . ?
C17 N5 C18 C13 173.4(7) . . . . ?
C17 C8 C9 C10 -178.8(7) . . . . ?
C18 N5 C17 N4 -0.3(11) . . . . ?
C18 N5 C17 C8 178.4(7) . . . . ?
C18 N6 C16 N4 -1.4(12) . . . . ?
C18 N6 C16 C3 174.9(7) . . . . ?
C18 C13 C14 C15 -173.6(8) . . . . ?
C19 N7 C23 C22 2.7(14) . . . . ?
C19 C20 C21 C22 5.5(17) . . . . ?
C19 C20 C21 C34 -178.2(11) . . . . ?
C20 C21 C22 C23 -3.7(13) . . . . ?
C20 C21 C34 N10 24.5(12) . . . . ?
C20 C21 C34 N12 -152.9(9) . . . . ?
C21 C22 C23 N7 -0.4(13) . . . . ?
C22 C21 C34 N10 -159.4(7) . . . . ?
C22 C21 C34 N12 23.3(11) . . . . ?
C23 N7 C19 C20 -0.8(18) . . . . ?
C24 N8 C28 C27 -3(2) . . . . ?
C24 C25 C26 C27 2.1(16) . . . . ?
C24 C25 C26 C35 -178.2(9) . . . . ?
C25 C26 C27 C28 -4.7(18) . . . . ?
C25 C26 C35 N10 169.1(8) . . . . ?
C25 C26 C35 N11 -12.4(12) . . . . ?
C26 C27 C28 N8 5(2) . . . . ?
C27 C26 C35 N10 -11.2(12) . . . . ?
C27 C26 C35 N11 167.3(9) . . . . ?
C28 N8 C24 C25 0.2(15) . . . . ?
C29 N9 C33 C32 -0.6(16) . . . . ?
C29 C30 C31 C32 -1.5(12) . . . . ?
C29 C30 C31 C36 -179.3(7) . . . . ?
C30 C31 C32 C33 0.5(15) . . . . ?
C30 C31 C36 N11 -169.0(7) . . . . ?
C30 C31 C36 N12 9.1(10) . . . . ?
C31 C32 C33 N9 0.5(18) . . . . ?
C32 C31 C36 N11 13.3(11) . . . . ?
C32 C31 C36 N12 -168.6(8) . . . . ?
C33 N9 C29 C30 -0.4(12) . . . . ?
C34 N10 C35 N11 5.2(11) . . . . ?
C34 N10 C35 C26 -176.5(6) . . . . ?
C34 N12 C36 N11 4.3(11) . . . . ?
C34 N12 C36 C31 -173.7(6) . . . . ?
C34 C21 C22 C23 -179.9(8) . . . . ?
C35 N10 C34 N12 -0.6(11) . . . . ?
C35 N10 C34 C21 -177.7(6) . . . . ?
C35 N11 C36 N12 -0.4(10) . . . . ?
C35 N11 C36 C31 177.5(6) . . . . ?
C35 C26 C27 C28 175.7(11) . . . . ?
C36 N11 C35 N10 -4.7(11) . . . . ?
C36 N11 C35 C26 176.9(6) . . . . ?
C36 N12 C34 N10 -3.7(10) . . . . ?
C36 N12 C34 C21 173.4(6) . . . . ?
C36 C31 C32 C33 178.3(9) . . . . ?
C41 O1 C40 C37 -93(3) . . . . ?
C41 O1 C40 C38 36(3) . . . . ?
C41 O1 C40 C39 152(3) . . . . ?
N14 N15 C42 C43 11(3) . . . . ?
N14 N15 C42 C47 -170.9(18) . . . . ?
N15 C42 C43 C44 177.3(19) . . . . ?
N15 C42 C47 C46 -178.2(19) . . . . ?
C42 C43 C44 C45 3(3) . . . . ?
C43 C42 C47 C46 0(3) . . . . ?
C43 C44 C45 C46 -3(4) . . . . ?
C43 C44 C45 C48 179(3) . . . . ?
C44 C45 C46 C47 2(4) . . . . ?
C44 C45 C48 F1 -34(6) . . . . ?
C44 C45 C48 F2 95(5) . . . . ?
C44 C45 C48 F3 -163(3) . . . . ?
C45 C46 C47 C42 -1(4) . . . . ?
C46 C45 C48 F1 148(4) . . . . ?
C46 C45 C48 F2 -83(6) . . . . ?
C46 C45 C48 F3 19(4) . . . . ?
C47 C42 C43 C44 -1(3) . . . . ?
C48 C45 C46 C47 -180(3) . . . . ?
N14A N15A C42A C43A 11(3) . . . . ?
N14A N15A C42A C47A -170.9(18) . . . . ?
N15A C42A C43A C44A 177.3(19) . . . . ?
N15A C42A C47A C46A -178.2(19) . . . . ?
C42A C43A C44A C45A 3(3) . . . . ?
C43A C42A C47A C46A 0(3) . . . . ?
C43A C44A C45A C46A -3(4) . . . . ?
C43A C44A C45A C48A 179(3) . . . . ?
C44A C45A C46A C47A 2(4) . . . . ?
C44A C45A C48A F1A -88(5) . . . . ?
C44A C45A C48A F2A 39(4) . . . . ?
C44A C45A C48A F3A 140(5) . . . . ?
C45A C46A C47A C42A -1(4) . . . . ?
C46A C45A C48A F1A 94(5) . . . . ?
C46A C45A C48A F2A -139(3) . . . . ?
C46A C45A C48A F3A -38(7) . . . . ?
C47A C42A C43A C44A -1(3) . . . . ?
C48A C45A C46A C47A -180(3) . . . . ?

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

data_tim83-artemisinin-c2_c
_database_code_depnum_ccdc_archive 'CCDC 1545815'
_audit_update_record             
;
2017-04-24 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_tim83-artemisinin-c2_c 
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: These systems contain solvent accessible channels that will contain 
highly disordered guest and solvent molecules.
;
_vrf_PLAT342_tim83-artemisinin-c2_c 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03183 Ang.  
RESPONSE: Disorder and data quality caused this error.
 The purpose of this study is to determine atom connectivities,
 and relative and absolute stereochemistry. The current data 
 is sufficient for this analysis.
;
# end Validation Reply Form
_audit_creation_date             2017-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C72 H48 I12 N24 Zn6, 0.93(C15 H22 O5), 0.62(C5 H12 O)'
_chemical_formula_sum            'C89.08 H75.94 I12 N24 O5.28 Zn6'
_chemical_formula_weight         3482.07
_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 0.0000 0.0010 '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'
I I -1.9020 0.6870 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0020 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2610 0.5370 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   35.252(2)
_cell_length_b                   14.8612(8)
_cell_length_c                   35.233(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.1167(11)
_cell_angle_gamma                90
_cell_volume                     17543.1(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100
_cell_measurement_theta_max      14.082
_cell_measurement_theta_min      2.301
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.9611
_exptl_absorpt_correction_T_min  0.8222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1028 before and 0.0728 after correction. The Ratio of minimum to maximum transmission is 0.8555. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             6547
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            181019
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        14.281
_diffrn_reflns_theta_max         14.281
_diffrn_reflns_theta_min         0.707
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus 1M CdTe Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 1M CdTe Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Huber three-circle goniometer with free kappa'
_diffrn_measurement_device_type  'Huber three-circle goniometer with free kappa'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Si 1 1 1'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                25384
_reflns_number_total             30760
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL XT-2014/5 (Sheldrick, 2015)'
_refine_diff_density_max         2.623
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.276
_refine_ls_abs_structure_details 
;
 Flack x determined using 10229 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
 Hooft y (Hooft, Straver and Spek, J. Appl. Cryst. (2008) 96-103.).
 A three-hypothesis model based on Bayesian statistical analysis
 on Bijvoet pairs using a Student's t-distribution was employed 
 to determine absolute configuration.
 p3(true) = 1.000, p3(false) = 0.0E+00, p3(rac-twin) = 0.3E-37
;
_refine_ls_abs_structure_Flack   0.18(3)
_refine_ls_abs_structure_Hooft   0.15(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1310
_refine_ls_number_reflns         30760
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      1.073
_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)+(0.1379P)²+110.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2199
_refine_ls_wR_factor_ref         0.2336
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-C20 \\sim C22-C23
 with sigma of 0.02
 N7-C19 \\sim N8-C28
 with sigma of 0.02
 C21-C34 \\sim C31-C36
 with sigma of 0.02
 N7-C23 \\sim N8-C24
 with sigma of 0.02
 C60-C61 \\sim C63-C64
 with sigma of 0.02
 C65-C66 \\sim C68-C69
 with sigma of 0.02
 C78-C79 \\sim C80-C81
 with sigma of 0.02
 C88-O6 \\sim C89-O6
 with sigma of 0.02
 C89-C90 \\sim C89-C91 \\sim C89-C92
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N7 \\sim C23 \\sim C22 \\sim C21: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C60 \\sim N20: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C66 \\sim C67 \\sim C68: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(Zn2) = Uanis(Zn2A)
Uanis(I3) = Uanis(I3A)
Uanis(I4) = Uanis(I4A)
Uanis(Zn3) = Uanis(Zn3A)
Uanis(I5) = Uanis(I5A)
Uanis(I6) = Uanis(I6A)
Uanis(Zn4) = Uanis(Zn4A)
Uanis(I7) = Uanis(I7A)
Uanis(I8) = Uanis(I8A)
Uanis(Zn6) = Uanis(Zn6A)
Uanis(I11) = Uanis(I11A)
Uanis(I12) = Uanis(I12A)
4. Rigid body (RIGU) restrains
 N7, C19, C20, C21, C22, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C62, C61, C60, N20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N21, C69, C68, C67, C66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C88, O6, C89, C90, C91, C92
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Zn2A)=Sof(I3A)=Sof(I4A)=1-FVAR(1)
 Sof(Zn2)=Sof(I3)=Sof(I4)=FVAR(1)
 Sof(Zn3A)=Sof(I6A)=Sof(I5A)=1-FVAR(2)
 Sof(Zn3)=Sof(I5)=Sof(I6)=FVAR(2)
 Sof(Zn4A)=Sof(I7A)=Sof(I8A)=1-FVAR(3)
 Sof(Zn4)=Sof(I7)=Sof(I8)=FVAR(3)
 Sof(Zn6A)=Sof(I11A)=Sof(I12A)=1-FVAR(4)
 Sof(Zn6)=Sof(I11)=Sof(I12)=FVAR(4)
 Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(O5)=Sof(C73)=Sof(H73A)=Sof(H73B)=
 Sof(H73C)=Sof(C74)=Sof(H74)=Sof(C75)=Sof(H75)=Sof(C76)=Sof(C77)=Sof(H77)=
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80A)=
 Sof(H80B)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(C83)=Sof(H83A)=Sof(H83B)=
 Sof(H83C)=Sof(C84)=Sof(H84)=Sof(C85)=Sof(C86)=Sof(H86)=Sof(C87)=Sof(H87A)=
 Sof(H87B)=Sof(H87C)=FVAR(5)
 Sof(O6)=Sof(C89)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(C88)=Sof(H88A)=
 Sof(H88B)=Sof(H88C)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C91)=Sof(H91A)=
 Sof(H91B)=Sof(H91C)=FVAR(6)
6.a Ternary CH refined with riding coordinates:
 C74(H74), C75(H75), C77(H77), C84(H84), C86(H86)
6.b Secondary CH2 refined with riding coordinates:
 C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46),
  C47(H47), C48(H48), C50(H50), C51(H51), C55(H55), C56(H56), C58(H58),
 C59(H59), C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C66(H66), C68(H68),
  C69(H69)
6.d Idealised Me refined as rotating group:
 C73(H73A,H73B,H73C), C83(H83A,H83B,H83C), C87(H87A,H87B,H87C), C92(H92A,H92B,
 H92C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.13309(8) 1.54228(19) -0.17061(7) 0.0607(6) Uani 1 1 d . . . . .
I1 I 0.19911(6) 1.59952(16) -0.17874(5) 0.0815(5) Uani 1 1 d . . . . .
I2 I 0.07628(7) 1.64569(19) -0.17022(6) 0.1053(8) Uani 1 1 d . . . . .
Zn2 Zn 0.16820(15) 0.7789(4) 0.01932(15) 0.0564(10) Uani 0.817(11) 1 d . . P A
1
I3 I 0.12202(13) 0.7489(3) -0.05070(13) 0.0842(9) Uani 0.817(11) 1 d . . P A 1
I4 I 0.23023(13) 0.6769(2) 0.04606(14) 0.0679(8) Uani 0.817(11) 1 d . . P A 1
Zn2A Zn 0.1791(7) 0.7796(18) 0.0297(7) 0.0564(10) Uani 0.183(11) 1 d . . P A 2
I3A I 0.1344(5) 0.7316(11) -0.0383(5) 0.0842(9) Uani 0.183(11) 1 d . . P A 2
I4A I 0.2428(5) 0.6884(9) 0.0599(5) 0.0679(8) Uani 0.183(11) 1 d . . P A 2
Zn3 Zn -0.1121(3) 1.0064(7) 0.1906(4) 0.0482(15) Uani 0.75(4) 1 d . . P B 1
I5 I -0.1006(3) 1.1611(7) 0.1641(4) 0.0691(12) Uani 0.75(4) 1 d . . P B 1
I6 I -0.12328(17) 0.9816(7) 0.2580(3) 0.0599(13) Uani 0.75(4) 1 d . . P B 1
Zn3A Zn -0.1136(11) 1.019(2) 0.1827(9) 0.0482(15) Uani 0.25(4) 1 d . . P B 2
I6A I -0.1247(6) 0.9996(14) 0.2505(6) 0.0599(13) Uani 0.25(4) 1 d . . P B 2
I5A I -0.0994(11) 1.1758(19) 0.1602(11) 0.0691(12) Uani 0.25(4) 1 d . . P B 2
Zn4 Zn 0.13424(14) 0.3378(4) 0.3296(2) 0.0469(10) Uani 0.844(9) 1 d . . P C 1
I7 I 0.07784(10) 0.2292(2) 0.32529(7) 0.0687(8) Uani 0.844(9) 1 d . . P C 1
I8 I 0.20174(10) 0.2875(2) 0.32413(10) 0.0614(6) Uani 0.844(9) 1 d . . P C 1
Zn4A Zn 0.1253(10) 0.344(3) 0.3308(13) 0.0469(10) Uani 0.156(9) 1 d . . P C 2
I7A I 0.0635(5) 0.2570(10) 0.3260(4) 0.0687(8) Uani 0.156(9) 1 d . . P C 2
I8A I 0.1911(5) 0.2777(15) 0.3240(7) 0.0614(6) Uani 0.156(9) 1 d . . P C 2
Zn5 Zn 0.16666(6) 1.10101(17) 0.51998(7) 0.0493(5) Uani 1 1 d . . . . .
I9 I 0.11904(5) 1.13304(15) 0.45003(5) 0.0724(4) Uani 1 1 d . . . . .
I10 I 0.22843(4) 1.20238(13) 0.54639(6) 0.0646(4) Uani 1 1 d . . . . .
Zn6 Zn 0.3808(9) 0.361(2) 0.6903(11) 0.0429(11) Uani 0.25(2) 1 d . . P D 1
I11 I 0.3674(5) 0.3769(14) 0.7562(7) 0.0639(10) Uani 0.25(2) 1 d . . P D 1
I12 I 0.3957(4) 0.2238(10) 0.6521(5) 0.0622(12) Uani 0.25(2) 1 d . . P D 1
Zn6A Zn 0.3864(3) 0.3737(6) 0.6895(3) 0.0429(11) Uani 0.75(2) 1 d . . P D 2
I11A I 0.3746(2) 0.3931(5) 0.75665(18) 0.0639(10) Uani 0.75(2) 1 d . . P D 2
I12A I 0.39596(12) 0.2148(3) 0.6648(3) 0.0622(12) Uani 0.75(2) 1 d . . P D 2
N1 N 0.1496(5) 1.4689(11) -0.1164(4) 0.051(4) Uani 1 1 d . . . . .
N2 N 0.1862(5) 0.9191(10) 0.0241(5) 0.053(4) Uani 1 1 d . . . . .
N3 N 0.3424(4) 1.4496(11) 0.1439(5) 0.049(4) Uani 1 1 d . . . . .
N4 N 0.1923(5) 1.2429(11) -0.0067(5) 0.054(4) Uani 1 1 d . . . . .
N5 N 0.2433(5) 1.2301(13) 0.0544(5) 0.058(4) Uani 1 1 d . . . . .
N6 N 0.2315(4) 1.3687(12) 0.0187(5) 0.050(4) Uani 1 1 d . . . . .
N7 N 0.1403(5) 0.7710(10) 0.0623(5) 0.058(4) Uani 1 1 d D U . . .
N8 N -0.0640(4) 0.9358(12) 0.1848(5) 0.057(4) Uani 1 1 d D . . . .
N9 N 0.1140(4) 0.4425(12) 0.2883(5) 0.053(4) Uani 1 1 d . . . . .
N10 N 0.0505(4) 0.7906(12) 0.1504(5) 0.051(4) Uani 1 1 d . . . . .
N11 N 0.0444(4) 0.7067(12) 0.2064(4) 0.051(4) Uani 1 1 d . . . . .
N12 N 0.0936(4) 0.6666(11) 0.1777(5) 0.051(4) Uani 1 1 d . . . . .
N13 N 0.1497(4) 0.4031(10) 0.3827(5) 0.051(4) Uani 1 1 d . . . . .
N14 N 0.1827(4) 0.9733(10) 0.5223(4) 0.045(3) Uani 1 1 d . . . . .
N15 N 0.3406(4) 0.4376(10) 0.6457(5) 0.045(3) Uani 1 1 d . . . . .
N16 N 0.1915(4) 0.6417(10) 0.4914(5) 0.045(3) Uani 1 1 d . . . . .
N17 N 0.2445(4) 0.6547(9) 0.5544(4) 0.037(3) Uani 1 1 d . . . . .
N18 N 0.2320(4) 0.5130(10) 0.5204(4) 0.039(3) Uani 1 1 d . . . . .
N19 N 0.4339(4) 0.4501(10) 0.6885(4) 0.045(3) Uani 1 1 d . . . . .
N20 N 0.6087(6) 0.9452(15) 0.7862(5) 0.071(5) Uani 1 1 d . U . . .
N21 N 0.6375(5) 0.6115(12) 0.5626(6) 0.062(4) Uani 1 1 d . U . . .
N22 N 0.5417(4) 0.6781(10) 0.7056(4) 0.041(3) Uani 1 1 d . . . . .
N23 N 0.5913(4) 0.7176(12) 0.6754(5) 0.051(4) Uani 1 1 d . . . . .
N24 N 0.5471(4) 0.5940(11) 0.6510(4) 0.045(3) Uani 1 1 d . . . . .
C1 C 0.1523(8) 1.3820(15) -0.1146(7) 0.072(6) Uani 1 1 d . . . . .
H1 H 0.1444 1.3495 -0.1391 0.086 Uiso 1 1 calc R . . . .
C2 C 0.1648(8) 1.3370(15) -0.0821(7) 0.074(7) Uani 1 1 d . . . . .
H2 H 0.1619 1.2734 -0.0830 0.089 Uiso 1 1 calc R . . . .
C3 C 0.1826(5) 1.3782(11) -0.0460(6) 0.046(4) Uani 1 1 d . . . . .
C4 C 0.1839(6) 1.4774(12) -0.0459(5) 0.051(4) Uani 1 1 d . . . . .
H4 H 0.1962 1.5106 -0.0222 0.061 Uiso 1 1 calc R . . . .
C5 C 0.1663(6) 1.5193(15) -0.0821(5) 0.056(5) Uani 1 1 d . . . . .
H5 H 0.1656 1.5832 -0.0836 0.067 Uiso 1 1 calc R . . . .
C6 C 0.2156(7) 0.9434(15) 0.0538(8) 0.067(6) Uani 1 1 d . . . . .
H6 H 0.2308 0.9020 0.0731 0.081 Uiso 1 1 calc R . . . .
C7 C 0.2242(7) 1.0415(12) 0.0561(7) 0.066(6) Uani 1 1 d . . . . .
H7 H 0.2433 1.0655 0.0792 0.079 Uiso 1 1 calc R . . . .
C8 C 0.2052(5) 1.0974(15) 0.0254(6) 0.051(4) Uani 1 1 d . . . . .
C9 C 0.1741(8) 1.0566(18) -0.0080(7) 0.075(7) Uani 1 1 d . . . . .
H9 H 0.1599 1.0906 -0.0309 0.090 Uiso 1 1 calc R . . . .
C10 C 0.1670(7) 0.9704(15) -0.0046(6) 0.065(6) Uani 1 1 d . . . . .
H10 H 0.1458 0.9441 -0.0253 0.078 Uiso 1 1 calc R . . . .
C11 C 0.3184(5) 1.4931(13) 0.1140(7) 0.058(5) Uani 1 1 d . . . . .
H11 H 0.3204 1.5569 0.1137 0.069 Uiso 1 1 calc R . . . .
C12 C 0.2897(7) 1.4510(18) 0.0825(7) 0.070(6) Uani 1 1 d . . . . .
H12 H 0.2755 1.4849 0.0596 0.084 Uiso 1 1 calc R . . . .
C13 C 0.2823(5) 1.3631(13) 0.0843(6) 0.046(4) Uani 1 1 d . . . . .
C14 C 0.3065(7) 1.3135(15) 0.1150(6) 0.067(6) Uani 1 1 d . . . . .
H14 H 0.3034 1.2501 0.1156 0.080 Uiso 1 1 calc R . . . .
C15 C 0.3359(6) 1.3568(15) 0.1453(7) 0.059(5) Uani 1 1 d . . . . .
H15 H 0.3518 1.3228 0.1674 0.071 Uiso 1 1 calc R . . . .
C16 C 0.2031(5) 1.3269(14) -0.0085(5) 0.047(4) Uani 1 1 d . . . . .
C17 C 0.2146(6) 1.1935(16) 0.0252(6) 0.057(5) Uani 1 1 d . . . . .
C18 C 0.2516(6) 1.3128(14) 0.0510(5) 0.050(4) Uani 1 1 d . . . . .
C19 C 0.1148(9) 0.820(2) 0.0682(9) 0.101(10) Uani 1 1 d D U . . .
H19 H 0.1063 0.8658 0.0484 0.121 Uiso 1 1 calc R . . . .
C20 C 0.0963(8) 0.8256(17) 0.0955(8) 0.081(7) Uani 1 1 d D U . . .
H20 H 0.0811 0.8767 0.0979 0.097 Uiso 1 1 calc R . . . .
C21 C 0.1008(6) 0.7495(15) 0.1210(7) 0.061(5) Uani 1 1 d D U . . .
C22 C 0.1277(10) 0.680(2) 0.1129(11) 0.123(9) Uani 1 1 d D U . . .
H22 H 0.1277 0.6187 0.1206 0.148 Uiso 1 1 calc R . . . .
C23 C 0.1514(9) 0.712(2) 0.0941(10) 0.120(9) Uani 1 1 d D U . . .
H23 H 0.1785 0.6940 0.1032 0.144 Uiso 1 1 calc R . . . .
C24 C -0.0431(5) 0.8820(14) 0.2171(5) 0.052(4) Uani 1 1 d D . . . .
H24 H -0.0524 0.8781 0.2397 0.062 Uiso 1 1 calc R . . . .
C25 C -0.0100(6) 0.8350(15) 0.2171(6) 0.058(5) Uani 1 1 d . . . . .
H25 H 0.0070 0.8090 0.2410 0.070 Uiso 1 1 calc R . . . .
C26 C -0.0014(6) 0.8258(14) 0.1793(5) 0.054(5) Uani 1 1 d . . . . .
C27 C -0.0221(6) 0.8867(18) 0.1484(7) 0.074(7) Uani 1 1 d . . . . .
H27 H -0.0136 0.8989 0.1259 0.089 Uiso 1 1 calc R . . . .
C28 C -0.0536(6) 0.9244(16) 0.1536(6) 0.063(5) Uani 1 1 d D . . . .
H28 H -0.0721 0.9474 0.1298 0.075 Uiso 1 1 calc R . . . .
C29 C 0.1394(7) 0.4887(16) 0.2722(8) 0.080(7) Uani 1 1 d . . . . .
H29 H 0.1669 0.4736 0.2811 0.096 Uiso 1 1 calc R . . . .
C30 C 0.1269(7) 0.5551(18) 0.2440(7) 0.077(6) Uani 1 1 d . . . . .
H30 H 0.1452 0.5828 0.2328 0.092 Uiso 1 1 calc R . . . .
C31 C 0.0881(5) 0.5805(13) 0.2326(6) 0.051(4) Uani 1 1 d D . . . .
C32 C 0.0631(5) 0.5385(14) 0.2518(6) 0.054(5) Uani 1 1 d . . . . .
H32 H 0.0361 0.5566 0.2456 0.064 Uiso 1 1 calc R . . . .
C33 C 0.0770(6) 0.4752(12) 0.2779(6) 0.051(4) Uani 1 1 d . . . . .
H33 H 0.0592 0.4502 0.2906 0.061 Uiso 1 1 calc R . . . .
C34 C 0.0803(5) 0.7369(12) 0.1524(5) 0.045(4) Uani 1 1 d D . . . .
C35 C 0.0336(5) 0.7715(13) 0.1801(6) 0.051(5) Uani 1 1 d . . . . .
C36 C 0.0745(5) 0.6552(14) 0.2026(6) 0.054(5) Uani 1 1 d D . . . .
C37 C 0.1451(7) 0.4952(15) 0.3848(6) 0.063(5) Uani 1 1 d . . . . .
H37 H 0.1303 0.5263 0.3613 0.076 Uiso 1 1 calc R . . . .
C38 C 0.1615(6) 0.5460(14) 0.4207(6) 0.059(5) Uani 1 1 d . . . . .
H38 H 0.1582 0.6094 0.4209 0.071 Uiso 1 1 calc R . . . .
C39 C 0.1822(5) 0.5000(14) 0.4552(5) 0.046(4) Uani 1 1 d . . . . .
C40 C 0.1838(5) 0.4143(14) 0.4541(6) 0.050(4) Uani 1 1 d . . . . .
H40 H 0.1956 0.3820 0.4782 0.060 Uiso 1 1 calc R . . . .
C41 C 0.1678(5) 0.3647(12) 0.4169(6) 0.050(4) Uani 1 1 d . . . . .
H41 H 0.1707 0.3011 0.4175 0.060 Uiso 1 1 calc R . . . .
C42 C 0.2118(5) 0.9283(12) 0.5542(6) 0.047(4) Uani 1 1 d . . . . .
H42 H 0.2248 0.9643 0.5768 0.056 Uiso 1 1 calc R . . . .
C43 C 0.2232(5) 0.8425(14) 0.5564(5) 0.049(4) Uani 1 1 d . . . . .
H43 H 0.2435 0.8200 0.5789 0.059 Uiso 1 1 calc R . . . .
C44 C 0.2034(5) 0.7853(12) 0.5234(6) 0.043(4) Uani 1 1 d . . . . .
C45 C 0.1742(6) 0.8205(12) 0.4927(6) 0.055(5) Uani 1 1 d . . . . .
H45 H 0.1603 0.7822 0.4713 0.066 Uiso 1 1 calc R . . . .
C46 C 0.1632(7) 0.9159(15) 0.4912(6) 0.063(5) Uani 1 1 d . . . . .
H46 H 0.1426 0.9386 0.4689 0.076 Uiso 1 1 calc R . . . .
C47 C 0.3153(6) 0.3863(15) 0.6148(6) 0.063(5) Uani 1 1 d . . . . .
H47 H 0.3184 0.3229 0.6143 0.076 Uiso 1 1 calc R . . . .
C48 C 0.2861(5) 0.4288(10) 0.5851(6) 0.052(5) Uani 1 1 d . . . . .
H48 H 0.2680 0.3935 0.5649 0.062 Uiso 1 1 calc R . . . .
C49 C 0.2821(5) 0.5226(12) 0.5837(6) 0.043(4) Uani 1 1 d . . . . .
C50 C 0.3072(5) 0.5708(13) 0.6168(6) 0.048(4) Uani 1 1 d . . . . .
H50 H 0.3042 0.6338 0.6193 0.057 Uiso 1 1 calc R . . . .
C51 C 0.3363(6) 0.5235(14) 0.6451(6) 0.052(5) Uani 1 1 d . . . . .
H51 H 0.3546 0.5571 0.6657 0.063 Uiso 1 1 calc R . . . .
C52 C 0.2019(5) 0.5528(11) 0.4908(6) 0.042(4) Uani 1 1 d . . . . .
C53 C 0.2129(5) 0.6864(11) 0.5234(5) 0.039(4) Uani 1 1 d . . . . .
C54 C 0.2507(4) 0.5634(11) 0.5512(5) 0.037(4) Uani 1 1 d . . . . .
C55 C 0.4560(5) 0.4942(13) 0.7199(6) 0.051(4) Uani 1 1 d . . . . .
H55 H 0.4507 0.4896 0.7447 0.061 Uiso 1 1 calc R . . . .
C56 C 0.4880(4) 0.5491(13) 0.7165(5) 0.041(4) Uani 1 1 d . . . . .
H56 H 0.5012 0.5878 0.7380 0.049 Uiso 1 1 calc R . . . .
C57 C 0.4997(4) 0.5482(12) 0.6858(5) 0.041(4) Uani 1 1 d . . . . .
C58 C 0.4757(6) 0.5036(18) 0.6504(6) 0.064(6) Uani 1 1 d . . . . .
H58 H 0.4799 0.5136 0.6253 0.076 Uiso 1 1 calc R . . . .
C59 C 0.4443(6) 0.4414(18) 0.6541(7) 0.072(7) Uani 1 1 d . . . . .
H59 H 0.4321 0.3984 0.6341 0.086 Uiso 1 1 calc R . . . .
C60 C 0.6330(9) 0.927(2) 0.7645(9) 0.111(10) Uani 1 1 d D U . . .
H60 H 0.6569 0.9596 0.7681 0.133 Uiso 1 1 calc R . . . .
C61 C 0.6210(8) 0.852(2) 0.7344(9) 0.123(14) Uani 1 1 d D U . . .
H61 H 0.6373 0.8353 0.7187 0.147 Uiso 1 1 calc R . . . .
C62 C 0.5841(5) 0.8070(16) 0.7303(5) 0.055(5) Uani 1 1 d . U . . .
C63 C 0.5603(5) 0.8320(12) 0.7518(5) 0.048(4) Uani 1 1 d D . . . .
H63 H 0.5356 0.8030 0.7490 0.058 Uiso 1 1 calc R . . . .
C64 C 0.5753(6) 0.9088(14) 0.7806(6) 0.055(5) Uani 1 1 d D . . . .
H64 H 0.5586 0.9306 0.7952 0.065 Uiso 1 1 calc R . . . .
C65 C 0.6119(6) 0.5459(15) 0.5669(7) 0.069(6) Uani 1 1 d D . . . .
H65 H 0.6096 0.4895 0.5537 0.083 Uiso 1 1 calc R . . . .
C66 C 0.5884(8) 0.5690(19) 0.5933(8) 0.093(9) Uani 1 1 d D U . . .
H66 H 0.5650 0.5351 0.5914 0.112 Uiso 1 1 calc R . . . .
C67 C 0.5982(5) 0.6342(13) 0.6192(5) 0.048(4) Uani 1 1 d . U . . .
C68 C 0.6269(9) 0.688(2) 0.6183(9) 0.113(10) Uani 1 1 d D U . . .
H68 H 0.6402 0.7248 0.6404 0.136 Uiso 1 1 calc R . . . .
C69 C 0.6383(7) 0.6883(15) 0.5801(7) 0.081(7) Uani 1 1 d D U . . .
H69 H 0.6455 0.7422 0.5696 0.097 Uiso 1 1 calc R . . . .
C70 C 0.5308(4) 0.6104(12) 0.6785(5) 0.041(4) Uani 1 1 d . . . . .
C71 C 0.5723(4) 0.7280(13) 0.7038(5) 0.042(4) Uani 1 1 d . . . . .
C72 C 0.5781(5) 0.6504(14) 0.6491(6) 0.050(4) Uani 1 1 d . . . . .
O1 O 0.3718(5) 0.0523(12) 0.3742(6) 0.085(5) Uani 0.931(13) 1 d . . P E 1
O2 O 0.3797(6) 0.0165(12) 0.4146(7) 0.114(8) Uani 0.931(13) 1 d . . P E 1
O3 O 0.3168(4) 0.0567(10) 0.4182(5) 0.066(4) Uani 0.931(13) 1 d . . P E 1
O4 O 0.3425(5) 0.1942(11) 0.4229(6) 0.083(5) Uani 0.931(13) 1 d . . P E 1
O5 O 0.3713(5) 0.3280(12) 0.4322(6) 0.083(5) Uani 0.931(13) 1 d . . P E 1
C73 C 0.2360(13) 0.037(4) 0.2688(13) 0.18(2) Uani 0.931(13) 1 d . . P E 1
H73A H 0.2370 0.0513 0.2419 0.263 Uiso 0.931(13) 1 calc GR . P E 1
H73B H 0.2087 0.0466 0.2698 0.263 Uiso 0.931(13) 1 calc GR . P E 1
H73C H 0.2439 -0.0253 0.2754 0.263 Uiso 0.931(13) 1 calc GR . P E 1
C74 C 0.2665(10) 0.104(3) 0.3011(11) 0.119(12) Uani 0.931(13) 1 d . . P E 1
H74 H 0.2512 0.1257 0.3189 0.142 Uiso 0.931(13) 1 calc R . P E 1
C75 C 0.3037(10) 0.0463(18) 0.3296(8) 0.095(9) Uani 0.931(13) 1 d . . P E 1
H75 H 0.3177 0.0231 0.3109 0.114 Uiso 0.931(13) 1 calc R . P E 1
C76 C 0.3371(7) 0.1051(14) 0.3614(8) 0.072(6) Uani 0.931(13) 1 d . . P E 1
C77 C 0.3462(7) 0.1945(16) 0.3426(7) 0.070(6) Uani 0.931(13) 1 d . . P E 1
H77 H 0.3606 0.1776 0.3232 0.084 Uiso 0.931(13) 1 calc R . P E 1
C78 C 0.3127(7) 0.2490(17) 0.3212(7) 0.076(6) Uani 0.931(13) 1 d D . P E 1
H78A H 0.3222 0.3016 0.3093 0.091 Uiso 0.931(13) 1 calc R . P E 1
H78B H 0.2989 0.2715 0.3398 0.091 Uiso 0.931(13) 1 calc R . P E 1
C79 C 0.2814(12) 0.189(2) 0.2853(8) 0.127(14) Uani 0.931(13) 1 d D . P E 1
H79A H 0.2582 0.2264 0.2712 0.152 Uiso 0.931(13) 1 calc R . P E 1
H79B H 0.2949 0.1707 0.2657 0.152 Uiso 0.931(13) 1 calc R . P E 1
C80 C 0.2908(10) -0.038(2) 0.3466(9) 0.100(9) Uani 0.931(13) 1 d D . P E 1
H80A H 0.2824 -0.0842 0.3252 0.120 Uiso 0.931(13) 1 calc R . P E 1
H80B H 0.2674 -0.0241 0.3555 0.120 Uiso 0.931(13) 1 calc R . P E 1
C81 C 0.3272(11) -0.0820(18) 0.3854(10) 0.125(13) Uani 0.931(13) 1 d D . P E 1
H81A H 0.3161 -0.1334 0.3963 0.150 Uiso 0.931(13) 1 calc R . P E 1
H81B H 0.3485 -0.1057 0.3752 0.150 Uiso 0.931(13) 1 calc R . P E 1
C82 C 0.3447(7) -0.0209(15) 0.4169(9) 0.079(7) Uani 0.931(13) 1 d . . P E 1
C83 C 0.3556(8) -0.0680(16) 0.4552(9) 0.091(8) Uani 0.931(13) 1 d . . P E 1
H83A H 0.3735 -0.0300 0.4759 0.136 Uiso 0.931(13) 1 calc GR . P E 1
H83B H 0.3692 -0.1245 0.4531 0.136 Uiso 0.931(13) 1 calc GR . P E 1
H83C H 0.3315 -0.0812 0.4624 0.136 Uiso 0.931(13) 1 calc GR . P E 1
C84 C 0.3201(6) 0.1261(14) 0.3958(6) 0.062(5) Uani 0.931(13) 1 d . . P E 1
H84 H 0.2926 0.1506 0.3834 0.075 Uiso 0.931(13) 1 calc R . P E 1
C85 C 0.3617(6) 0.2616(16) 0.4103(7) 0.065(5) Uani 0.931(13) 1 d . . P E 1
C86 C 0.3751(8) 0.244(2) 0.3757(12) 0.113(13) Uani 0.931(13) 1 d . . P E 1
H86 H 0.3983 0.2018 0.3857 0.136 Uiso 0.931(13) 1 calc R . P E 1
C87 C 0.3934(8) 0.3322(19) 0.3626(11) 0.102(10) Uani 0.931(13) 1 d . . P E 1
H87A H 0.3754 0.3831 0.3615 0.153 Uiso 0.931(13) 1 calc GR . P E 1
H87B H 0.3966 0.3229 0.3363 0.153 Uiso 0.931(13) 1 calc GR . P E 1
H87C H 0.4195 0.3451 0.3821 0.153 Uiso 0.931(13) 1 calc GR . P E 1
O6 O 0.2247(7) 0.615(2) 0.2924(9) 0.100(8) Uani 0.62(2) 1 d D U P . .
C89 C 0.2679(10) 0.578(3) 0.3103(10) 0.092(8) Uani 0.62(2) 1 d D U P . .
C92 C 0.2777(12) 0.544(3) 0.3500(12) 0.099(11) Uani 0.62(2) 1 d D U P . .
H92A H 0.2889 0.5923 0.3691 0.148 Uiso 0.62(2) 1 calc GR . P . .
H92B H 0.2974 0.4955 0.3536 0.148 Uiso 0.62(2) 1 calc GR . P . .
H92C H 0.2535 0.5203 0.3547 0.148 Uiso 0.62(2) 1 calc GR . P . .
C88 C 0.2167(15) 0.700(3) 0.3161(13) 0.111(13) Uani 0.62(2) 1 d D U P . .
H88A H 0.2023 0.7459 0.2971 0.167 Uiso 0.62(2) 1 calc GR . P . .
H88B H 0.2422 0.7244 0.3328 0.167 Uiso 0.62(2) 1 calc GR . P . .
H88C H 0.2006 0.6818 0.3330 0.167 Uiso 0.62(2) 1 calc GR . P . .
C90 C 0.2636(12) 0.519(3) 0.2771(13) 0.097(10) Uani 0.62(2) 1 d D U P . .
H90A H 0.2537 0.4608 0.2827 0.146 Uiso 0.62(2) 1 calc GR . P . .
H90B H 0.2895 0.5117 0.2727 0.146 Uiso 0.62(2) 1 calc GR . P . .
H90C H 0.2445 0.5455 0.2532 0.146 Uiso 0.62(2) 1 calc GR . P . .
C91 C 0.2953(12) 0.642(4) 0.3024(15) 0.112(12) Uani 0.62(2) 1 d D U P . .
H91A H 0.2826 0.6721 0.2768 0.168 Uiso 0.62(2) 1 calc GR . P . .
H91B H 0.3194 0.6111 0.3014 0.168 Uiso 0.62(2) 1 calc GR . P . .
H91C H 0.3025 0.6876 0.3238 0.168 Uiso 0.62(2) 1 calc GR . P . .


_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 I1 2.576(3) . ?
Zn1 I2 2.528(3) . ?
Zn1 N1 2.119(15) . ?
Zn1 N20 2.080(18) 3_454 ?
Zn2 I3 2.537(4) . ?
Zn2 I4 2.586(5) . ?
Zn2 N2 2.169(15) . ?
Zn2 N7 2.050(18) . ?
Zn2A I3A 2.53(2) . ?
Zn2A I4A 2.56(3) . ?
Zn2A N2 2.10(3) . ?
Zn2A N7 2.04(3) . ?
Zn3 I5 2.560(9) . ?
Zn3 I6 2.550(9) . ?
Zn3 N3 2.087(18) 3_445 ?
Zn3 N8 2.058(19) . ?
Zn3A I6A 2.55(3) . ?
Zn3A I5A 2.57(3) . ?
Zn3A N3 2.00(4) 3_445 ?
Zn3A N8 2.12(4) . ?
Zn4 I7 2.528(6) . ?
Zn4 I8 2.558(4) . ?
Zn4 N9 2.097(17) . ?
Zn4 N13 2.026(19) . ?
Zn4A I7A 2.49(4) . ?
Zn4A I8A 2.60(3) . ?
Zn4A N9 2.05(5) . ?
Zn4A N13 1.97(5) . ?
Zn5 I9 2.558(3) . ?
Zn5 I10 2.572(3) . ?
Zn5 N14 1.975(15) . ?
Zn5 N21 2.071(16) 3_455 ?
Zn6 I11 2.52(4) . ?
Zn6 I12 2.58(4) . ?
Zn6 N15 2.10(4) . ?
Zn6 N19 2.31(3) . ?
Zn6A I11A 2.545(12) . ?
Zn6A I12A 2.573(10) . ?
Zn6A N15 2.084(18) . ?
Zn6A N19 2.031(16) . ?
N1 C1 1.30(3) . ?
N1 C5 1.39(2) . ?
N2 C6 1.27(3) . ?
N2 C10 1.28(3) . ?
N3 Zn3 2.087(18) 3 ?
N3 Zn3A 2.00(4) 3 ?
N3 C11 1.30(2) . ?
N3 C15 1.40(3) . ?
N4 C16 1.31(3) . ?
N4 C17 1.37(3) . ?
N5 C17 1.31(3) . ?
N5 C18 1.28(3) . ?
N6 C16 1.31(2) . ?
N6 C18 1.41(2) . ?
N7 C19 1.23(2) . ?
N7 C23 1.38(2) . ?
N8 C24 1.40(2) . ?
N8 C28 1.27(2) . ?
N9 C29 1.38(3) . ?
N9 C33 1.33(2) . ?
N10 C34 1.30(2) . ?
N10 C35 1.38(2) . ?
N11 C35 1.31(2) . ?
N11 C36 1.35(2) . ?
N12 C34 1.36(2) . ?
N12 C36 1.27(2) . ?
N13 C37 1.38(3) . ?
N13 C41 1.31(2) . ?
N14 C42 1.43(2) . ?
N14 C46 1.39(3) . ?
N15 C47 1.40(3) . ?
N15 C51 1.28(3) . ?
N16 C52 1.37(2) . ?
N16 C53 1.32(2) . ?
N17 C53 1.38(2) . ?
N17 C54 1.38(2) . ?
N18 C52 1.37(2) . ?
N18 C54 1.31(2) . ?
N19 C55 1.32(2) . ?
N19 C59 1.38(3) . ?
N20 Zn1 2.080(18) 3_546 ?
N20 C60 1.34(3) . ?
N20 C64 1.25(3) . ?
N21 Zn5 2.071(16) 3_545 ?
N21 C65 1.37(2) . ?
N21 C69 1.29(3) . ?
N22 C70 1.36(2) . ?
N22 C71 1.33(2) . ?
N23 C71 1.38(2) . ?
N23 C72 1.34(3) . ?
N24 C70 1.29(2) . ?
N24 C72 1.40(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.28(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.37(3) . ?
C3 C4 1.47(2) . ?
C3 C16 1.50(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.38(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.49(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.36(3) . ?
C8 C9 1.47(3) . ?
C8 C17 1.47(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.32(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.40(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.34(3) . ?
C13 C14 1.37(3) . ?
C13 C18 1.52(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.39(3) . ?
C15 H15 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.32(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.42(3) . ?
C21 C22 1.49(3) . ?
C21 C34 1.51(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.31(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.36(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.46(3) . ?
C26 C27 1.43(3) . ?
C26 C35 1.47(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.31(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.37(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.35(3) . ?
C31 C32 1.41(3) . ?
C31 C36 1.50(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.30(3) . ?
C33 H33 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.43(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.39(3) . ?
C39 C40 1.28(3) . ?
C39 C52 1.46(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.46(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.33(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.43(3) . ?
C44 C45 1.35(3) . ?
C44 C53 1.51(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.47(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.37(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.40(2) . ?
C49 C50 1.42(2) . ?
C49 C54 1.45(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.38(3) . ?
C51 H51 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.43(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.27(2) . ?
C57 C58 1.43(3) . ?
C57 C70 1.517(19) . ?
C58 H58 0.9500 . ?
C58 C59 1.48(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.50(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.43(3) . ?
C62 C63 1.35(3) . ?
C62 C71 1.48(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.51(2) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.47(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.30(3) . ?
C67 C68 1.30(3) . ?
C67 C72 1.46(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.52(2) . ?
C69 H69 0.9500 . ?
O1 O2 1.46(3) . ?
O1 C76 1.40(2) . ?
O2 C82 1.38(3) . ?
O3 C82 1.52(2) . ?
O3 C84 1.33(2) . ?
O4 C84 1.45(3) . ?
O4 C85 1.36(3) . ?
O5 C85 1.23(3) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C74 1.63(6) . ?
C74 H74 1.0000 . ?
C74 C75 1.62(4) . ?
C74 C79 1.54(4) . ?
C75 H75 1.0000 . ?
C75 C76 1.61(4) . ?
C75 C80 1.52(4) . ?
C76 C77 1.56(3) . ?
C76 C84 1.54(3) . ?
C77 H77 1.0000 . ?
C77 C78 1.44(3) . ?
C77 C86 1.48(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.66(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.69(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.42(4) . ?
C82 C83 1.46(4) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84 1.0000 . ?
C85 C86 1.46(4) . ?
C86 H86 1.0000 . ?
C86 C87 1.59(3) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
O6 C89 1.56(4) . ?
O6 C88 1.59(4) . ?
C89 C92 1.43(3) . ?
C89 C90 1.43(3) . ?
C89 C91 1.45(3) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?

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
I2 Zn1 I1 122.99(13) . . ?
N1 Zn1 I1 105.4(5) . . ?
N1 Zn1 I2 107.7(5) . . ?
N20 Zn1 I1 109.3(5) 3_454 . ?
N20 Zn1 I2 106.1(6) 3_454 . ?
N20 Zn1 N1 103.8(7) 3_454 . ?
I3 Zn2 I4 117.7(2) . . ?
N2 Zn2 I3 109.1(5) . . ?
N2 Zn2 I4 109.9(5) . . ?
N7 Zn2 I3 113.5(5) . . ?
N7 Zn2 I4 104.1(5) . . ?
N7 Zn2 N2 101.2(6) . . ?
I3A Zn2A I4A 116.9(11) . . ?
N2 Zn2A I3A 104.3(11) . . ?
N2 Zn2A I4A 116.5(11) . . ?
N7 Zn2A I3A 100.8(11) . . ?
N7 Zn2A I4A 112.8(12) . . ?
N7 Zn2A N2 103.6(14) . . ?
I6 Zn3 I5 123.8(5) . . ?
N3 Zn3 I5 104.2(7) 3_445 . ?
N3 Zn3 I6 111.8(7) 3_445 . ?
N8 Zn3 I5 101.1(7) . . ?
N8 Zn3 I6 113.0(6) . . ?
N8 Zn3 N3 99.8(8) . 3_445 ?
I6A Zn3A I5A 119.4(17) . . ?
N3 Zn3A I6A 105.7(16) 3_445 . ?
N3 Zn3A I5A 116.0(15) 3_445 . ?
N3 Zn3A N8 100.5(17) 3_445 . ?
N8 Zn3A I6A 105.6(11) . . ?
N8 Zn3A I5A 107.5(18) . . ?
I7 Zn4 I8 122.8(3) . . ?
N9 Zn4 I7 109.9(4) . . ?
N9 Zn4 I8 106.8(5) . . ?
N13 Zn4 I7 110.0(5) . . ?
N13 Zn4 I8 102.7(5) . . ?
N13 Zn4 N9 102.7(7) . . ?
I7A Zn4A I8A 125.9(17) . . ?
N9 Zn4A I7A 110.7(16) . . ?
N9 Zn4A I8A 100.4(16) . . ?
N13 Zn4A I7A 114.5(18) . . ?
N13 Zn4A I8A 96.3(15) . . ?
N13 Zn4A N9 107(2) . . ?
I9 Zn5 I10 117.88(10) . . ?
N14 Zn5 I9 108.2(5) . . ?
N14 Zn5 I10 110.4(4) . . ?
N14 Zn5 N21 104.1(6) . 3_455 ?
N21 Zn5 I9 111.1(6) 3_455 . ?
N21 Zn5 I10 104.4(5) 3_455 . ?
I11 Zn6 I12 133.0(13) . . ?
N15 Zn6 I11 111.1(16) . . ?
N15 Zn6 I12 103.8(16) . . ?
N15 Zn6 N19 91.7(11) . . ?
N19 Zn6 I11 110.8(14) . . ?
N19 Zn6 I12 98.1(14) . . ?
I11A Zn6A I12A 119.6(4) . . ?
N15 Zn6A I11A 108.8(6) . . ?
N15 Zn6A I12A 108.7(6) . . ?
N19 Zn6A I11A 109.1(6) . . ?
N19 Zn6A I12A 108.2(7) . . ?
N19 Zn6A N15 100.7(7) . . ?
C1 N1 Zn1 123.5(15) . . ?
C1 N1 C5 119.5(18) . . ?
C5 N1 Zn1 115.5(13) . . ?
C6 N2 Zn2 118.7(14) . . ?
C6 N2 Zn2A 107.0(15) . . ?
C6 N2 C10 125.1(18) . . ?
C10 N2 Zn2 116.1(13) . . ?
C10 N2 Zn2A 127.7(15) . . ?
C11 N3 Zn3 125.8(14) . 3 ?
C11 N3 Zn3A 118.0(15) . 3 ?
C11 N3 C15 116.5(17) . . ?
C15 N3 Zn3 117.7(14) . 3 ?
C15 N3 Zn3A 125.5(16) . 3 ?
C16 N4 C17 116.6(17) . . ?
C18 N5 C17 117.9(19) . . ?
C16 N6 C18 112.9(17) . . ?
C19 N7 Zn2 129.6(16) . . ?
C19 N7 Zn2A 135.4(18) . . ?
C19 N7 C23 106(2) . . ?
C23 N7 Zn2 123.8(14) . . ?
C23 N7 Zn2A 115.2(15) . . ?
C24 N8 Zn3 116.8(14) . . ?
C24 N8 Zn3A 125.3(16) . . ?
C28 N8 Zn3 128.4(14) . . ?
C28 N8 Zn3A 120.2(16) . . ?
C28 N8 C24 114.1(18) . . ?
C29 N9 Zn4 121.9(12) . . ?
C29 N9 Zn4A 130.7(15) . . ?
C33 N9 Zn4 123.7(13) . . ?
C33 N9 Zn4A 114.5(15) . . ?
C33 N9 C29 114.2(16) . . ?
C34 N10 C35 111.2(16) . . ?
C35 N11 C36 114.4(17) . . ?
C36 N12 C34 113.9(16) . . ?
C37 N13 Zn4 121.5(14) . . ?
C37 N13 Zn4A 118.0(18) . . ?
C41 N13 Zn4 123.8(13) . . ?
C41 N13 Zn4A 127.3(17) . . ?
C41 N13 C37 114.5(18) . . ?
C42 N14 Zn5 127.5(12) . . ?
C46 N14 Zn5 119.4(13) . . ?
C46 N14 C42 113.0(15) . . ?
C47 N15 Zn6 113.8(15) . . ?
C47 N15 Zn6A 119.1(13) . . ?
C51 N15 Zn6 127.1(16) . . ?
C51 N15 Zn6A 121.7(13) . . ?
C51 N15 C47 119.0(17) . . ?
C53 N16 C52 114.3(15) . . ?
C53 N17 C54 112.3(14) . . ?
C54 N18 C52 116.9(15) . . ?
C55 N19 Zn6 122.4(16) . . ?
C55 N19 Zn6A 122.6(13) . . ?
C55 N19 C59 122.6(15) . . ?
C59 N19 Zn6 114.2(15) . . ?
C59 N19 Zn6A 114.2(12) . . ?
C60 N20 Zn1 111.5(14) . 3_546 ?
C64 N20 Zn1 124.6(15) . 3_546 ?
C64 N20 C60 124(2) . . ?
C65 N21 Zn5 121.3(13) . 3_545 ?
C69 N21 Zn5 118.2(14) . 3_545 ?
C69 N21 C65 119.4(17) . . ?
C71 N22 C70 115.8(14) . . ?
C72 N23 C71 116.3(15) . . ?
C70 N24 C72 117.4(16) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 N1 124(2) . . ?
C2 C1 H1 117.9 . . ?
C1 C2 H2 119.1 . . ?
C1 C2 C3 122(2) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 C4 117.0(18) . . ?
C2 C3 C16 123.0(17) . . ?
C4 C3 C16 119.9(18) . . ?
C3 C4 H4 121.8 . . ?
C5 C4 C3 116.3(18) . . ?
C5 C4 H4 121.8 . . ?
N1 C5 H5 119.8 . . ?
C4 C5 N1 120.5(19) . . ?
C4 C5 H5 119.8 . . ?
N2 C6 H6 122.5 . . ?
N2 C6 C7 115(2) . . ?
C7 C6 H6 122.5 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121(2) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 116(2) . . ?
C7 C8 C17 122.9(19) . . ?
C17 C8 C9 120.6(19) . . ?
C8 C9 H9 121.8 . . ?
C10 C9 C8 116(2) . . ?
C10 C9 H9 121.8 . . ?
N2 C10 C9 126(2) . . ?
N2 C10 H10 117.2 . . ?
C9 C10 H10 117.2 . . ?
N3 C11 H11 118.3 . . ?
N3 C11 C12 123.3(19) . . ?
C12 C11 H11 118.3 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 119(2) . . ?
C12 C13 C18 123.0(19) . . ?
C14 C13 C18 117.7(18) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119(2) . . ?
C15 C14 H14 120.3 . . ?
N3 C15 H15 119.4 . . ?
C14 C15 N3 121(2) . . ?
C14 C15 H15 119.4 . . ?
N4 C16 C3 117.1(16) . . ?
N6 C16 N4 125.9(18) . . ?
N6 C16 C3 116.9(18) . . ?
N4 C17 C8 117.1(17) . . ?
N5 C17 N4 121.8(19) . . ?
N5 C17 C8 121.2(19) . . ?
N5 C18 N6 124.7(19) . . ?
N5 C18 C13 122.0(17) . . ?
N6 C18 C13 113.1(17) . . ?
N7 C19 H19 112.3 . . ?
N7 C19 C20 135(3) . . ?
C20 C19 H19 112.3 . . ?
C19 C20 H20 122.3 . . ?
C19 C20 C21 115(2) . . ?
C21 C20 H20 122.3 . . ?
C20 C21 C22 112.5(19) . . ?
C20 C21 C34 125.3(19) . . ?
C22 C21 C34 122.2(18) . . ?
C21 C22 H22 123.7 . . ?
C23 C22 C21 113(2) . . ?
C23 C22 H22 123.7 . . ?
N7 C23 H23 117.2 . . ?
C22 C23 N7 126(3) . . ?
C22 C23 H23 117.2 . . ?
N8 C24 H24 119.1 . . ?
C25 C24 N8 121.8(18) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 121.0 . . ?
C24 C25 C26 118.0(18) . . ?
C26 C25 H25 121.0 . . ?
C25 C26 C35 116.5(15) . . ?
C27 C26 C25 115.6(19) . . ?
C27 C26 C35 126.2(18) . . ?
C26 C27 H27 122.5 . . ?
C28 C27 C26 115(2) . . ?
C28 C27 H27 122.5 . . ?
N8 C28 C27 131(2) . . ?
N8 C28 H28 114.3 . . ?
C27 C28 H28 114.3 . . ?
N9 C29 H29 118.3 . . ?
C30 C29 N9 123.5(19) . . ?
C30 C29 H29 118.3 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 119(2) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 C32 117.2(18) . . ?
C30 C31 C36 119.2(17) . . ?
C32 C31 C36 123.5(16) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.5(17) . . ?
C33 C32 H32 119.8 . . ?
N9 C33 H33 117.4 . . ?
C32 C33 N9 125.3(18) . . ?
C32 C33 H33 117.4 . . ?
N10 C34 N12 128.0(16) . . ?
N10 C34 C21 116.4(16) . . ?
N12 C34 C21 115.4(16) . . ?
N10 C35 C26 115.4(16) . . ?
N11 C35 N10 125.9(18) . . ?
N11 C35 C26 118.4(17) . . ?
N11 C36 C31 116.1(17) . . ?
N12 C36 N11 126.4(18) . . ?
N12 C36 C31 117.5(16) . . ?
N13 C37 H37 118.4 . . ?
N13 C37 C38 123.2(19) . . ?
C38 C37 H37 118.4 . . ?
C37 C38 H38 120.9 . . ?
C39 C38 C37 118.2(19) . . ?
C39 C38 H38 120.9 . . ?
C38 C39 C52 118.0(18) . . ?
C40 C39 C38 118.8(19) . . ?
C40 C39 C52 123.2(17) . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.5(19) . . ?
C41 C40 H40 119.3 . . ?
N13 C41 C40 123.4(17) . . ?
N13 C41 H41 118.3 . . ?
C40 C41 H41 118.3 . . ?
N14 C42 H42 115.7 . . ?
C43 C42 N14 128.5(16) . . ?
C43 C42 H42 115.7 . . ?
C42 C43 H43 121.3 . . ?
C42 C43 C44 117.4(17) . . ?
C44 C43 H43 121.3 . . ?
C43 C44 C53 121.8(17) . . ?
C45 C44 C43 118.6(16) . . ?
C45 C44 C53 119.5(17) . . ?
C44 C45 H45 118.9 . . ?
C44 C45 C46 122.2(18) . . ?
C46 C45 H45 118.9 . . ?
N14 C46 C45 120.2(19) . . ?
N14 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
N15 C47 H47 120.4 . . ?
C48 C47 N15 119.2(19) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C49 121.8(18) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 C50 116.3(18) . . ?
C48 C49 C54 119.1(16) . . ?
C50 C49 C54 124.3(17) . . ?
C49 C50 H50 121.0 . . ?
C51 C50 C49 118.0(18) . . ?
C51 C50 H50 121.0 . . ?
N15 C51 C50 125.2(18) . . ?
N15 C51 H51 117.4 . . ?
C50 C51 H51 117.4 . . ?
N16 C52 C39 118.2(16) . . ?
N18 C52 N16 123.5(16) . . ?
N18 C52 C39 118.1(15) . . ?
N16 C53 N17 127.6(15) . . ?
N16 C53 C44 114.9(16) . . ?
N17 C53 C44 117.2(15) . . ?
N17 C54 C49 116.4(15) . . ?
N18 C54 N17 125.1(15) . . ?
N18 C54 C49 118.4(15) . . ?
N19 C55 H55 120.4 . . ?
N19 C55 C56 119.3(17) . . ?
C56 C55 H55 120.4 . . ?
C55 C56 H56 118.6 . . ?
C57 C56 C55 122.7(17) . . ?
C57 C56 H56 118.6 . . ?
C56 C57 C58 119.1(15) . . ?
C56 C57 C70 125.5(17) . . ?
C58 C57 C70 113.3(15) . . ?
C57 C58 H58 121.1 . . ?
C57 C58 C59 117.8(16) . . ?
C59 C58 H58 121.1 . . ?
N19 C59 C58 115.5(16) . . ?
N19 C59 H59 122.2 . . ?
C58 C59 H59 122.2 . . ?
N20 C60 H60 121.2 . . ?
N20 C60 C61 118(2) . . ?
C61 C60 H60 121.2 . . ?
C60 C61 H61 121.1 . . ?
C62 C61 C60 118(2) . . ?
C62 C61 H61 121.1 . . ?
C61 C62 C71 120.5(17) . . ?
C63 C62 C61 121.3(18) . . ?
C63 C62 C71 118.1(16) . . ?
C62 C63 H63 122.0 . . ?
C62 C63 C64 116.0(16) . . ?
C64 C63 H63 122.0 . . ?
N20 C64 C63 123.1(18) . . ?
N20 C64 H64 118.5 . . ?
C63 C64 H64 118.5 . . ?
N21 C65 H65 122.4 . . ?
N21 C65 C66 115.3(18) . . ?
C66 C65 H65 122.4 . . ?
C65 C66 H66 118.7 . . ?
C67 C66 C65 122.6(18) . . ?
C67 C66 H66 118.7 . . ?
C66 C67 C72 123.0(17) . . ?
C68 C67 C66 118.7(18) . . ?
C68 C67 C72 118.2(18) . . ?
C67 C68 H68 121.7 . . ?
C67 C68 C69 117(2) . . ?
C69 C68 H68 121.7 . . ?
N21 C69 C68 117(2) . . ?
N21 C69 H69 121.7 . . ?
C68 C69 H69 121.7 . . ?
N22 C70 C57 113.1(14) . . ?
N24 C70 N22 125.0(14) . . ?
N24 C70 C57 121.7(16) . . ?
N22 C71 N23 124.0(16) . . ?
N22 C71 C62 119.3(14) . . ?
N23 C71 C62 116.3(15) . . ?
N23 C72 N24 121.3(16) . . ?
N23 C72 C67 118.6(16) . . ?
N24 C72 C67 120.0(18) . . ?
C76 O1 O2 113.6(15) . . ?
C82 O2 O1 107(2) . . ?
C84 O3 C82 113.2(14) . . ?
C85 O4 C84 121.7(18) . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
C73 C74 H74 105.6 . . ?
C75 C74 C73 110(3) . . ?
C75 C74 H74 105.6 . . ?
C79 C74 C73 118(3) . . ?
C79 C74 H74 105.6 . . ?
C79 C74 C75 111(3) . . ?
C74 C75 H75 104.0 . . ?
C76 C75 C74 115(2) . . ?
C76 C75 H75 104.0 . . ?
C80 C75 C74 113(3) . . ?
C80 C75 H75 104.0 . . ?
C80 C75 C76 115(2) . . ?
O1 C76 C75 107.3(19) . . ?
O1 C76 C77 109.8(17) . . ?
O1 C76 C84 111.9(19) . . ?
C77 C76 C75 112(2) . . ?
C84 C76 C75 106.1(18) . . ?
C84 C76 C77 110.1(17) . . ?
C76 C77 H77 106.9 . . ?
C78 C77 C76 117.3(19) . . ?
C78 C77 H77 106.9 . . ?
C78 C77 C86 113(2) . . ?
C86 C77 C76 106(2) . . ?
C86 C77 H77 106.9 . . ?
C77 C78 H78A 109.7 . . ?
C77 C78 H78B 109.7 . . ?
C77 C78 C79 110(2) . . ?
H78A C78 H78B 108.2 . . ?
C79 C78 H78A 109.7 . . ?
C79 C78 H78B 109.7 . . ?
C74 C79 C78 113(2) . . ?
C74 C79 H79A 109.0 . . ?
C74 C79 H79B 109.0 . . ?
C78 C79 H79A 109.0 . . ?
C78 C79 H79B 109.0 . . ?
H79A C79 H79B 107.8 . . ?
C75 C80 H80A 109.0 . . ?
C75 C80 H80B 109.0 . . ?
C75 C80 C81 113(3) . . ?
H80A C80 H80B 107.8 . . ?
C81 C80 H80A 109.0 . . ?
C81 C80 H80B 109.0 . . ?
C80 C81 H81A 108.5 . . ?
C80 C81 H81B 108.5 . . ?
H81A C81 H81B 107.5 . . ?
C82 C81 C80 115(2) . . ?
C82 C81 H81A 108.5 . . ?
C82 C81 H81B 108.5 . . ?
O2 C82 O3 107.1(17) . . ?
O2 C82 C81 113(2) . . ?
O2 C82 C83 105(2) . . ?
C81 C82 O3 112(2) . . ?
C81 C82 C83 110(2) . . ?
C83 C82 O3 108.8(19) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O3 C84 O4 106.4(17) . . ?
O3 C84 C76 116.0(17) . . ?
O3 C84 H84 106.9 . . ?
O4 C84 C76 113.2(17) . . ?
O4 C84 H84 106.9 . . ?
C76 C84 H84 106.9 . . ?
O4 C85 C86 117(2) . . ?
O5 C85 O4 117(2) . . ?
O5 C85 C86 125(2) . . ?
C77 C86 H86 104.9 . . ?
C77 C86 C87 115(3) . . ?
C85 C86 C77 115(2) . . ?
C85 C86 H86 104.9 . . ?
C85 C86 C87 111(3) . . ?
C87 C86 H86 104.9 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 O6 C88 112(3) . . ?
C92 C89 O6 116(3) . . ?
C92 C89 C90 121(4) . . ?
C92 C89 C91 117(3) . . ?
C90 C89 O6 92(3) . . ?
C90 C89 C91 99(3) . . ?
C91 C89 O6 109(3) . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O6 C88 H88A 109.5 . . ?
O6 C88 H88B 109.5 . . ?
O6 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 C2 175(2) . . . . ?
Zn1 N1 C5 C4 -169.7(15) . . . . ?
Zn1 N20 C60 C61 175(3) 3_546 . . . ?
Zn1 N20 C64 C63 -173.6(15) 3_546 . . . ?
Zn2 N2 C6 C7 -176.3(17) . . . . ?
Zn2 N2 C10 C9 -178(2) . . . . ?
Zn2 N7 C19 C20 -176(3) . . . . ?
Zn2 N7 C23 C22 -153(3) . . . . ?
Zn2A N2 C6 C7 -177(2) . . . . ?
Zn2A N2 C10 C9 -176(2) . . . . ?
Zn2A N7 C19 C20 -161(3) . . . . ?
Zn2A N7 C23 C22 -163(4) . . . . ?
Zn3 N3 C11 C12 176.5(17) 3 . . . ?
Zn3 N3 C15 C14 -178.9(18) 3 . . . ?
Zn3 N8 C24 C25 -177.5(16) . . . . ?
Zn3 N8 C28 C27 174(2) . . . . ?
Zn3A N3 C11 C12 172(2) 3 . . . ?
Zn3A N3 C15 C14 -174(2) 3 . . . ?
Zn3A N8 C24 C25 -175.8(19) . . . . ?
Zn3A N8 C28 C27 171(3) . . . . ?
Zn4 N9 C29 C30 177(2) . . . . ?
Zn4 N9 C33 C32 -178.3(16) . . . . ?
Zn4 N13 C37 C38 -169.4(17) . . . . ?
Zn4 N13 C41 C40 171.2(13) . . . . ?
Zn4A N9 C29 C30 -179(3) . . . . ?
Zn4A N9 C33 C32 180(2) . . . . ?
Zn4A N13 C37 C38 -180(2) . . . . ?
Zn4A N13 C41 C40 -177.7(18) . . . . ?
Zn5 N14 C42 C43 -179.9(16) . . . . ?
Zn5 N14 C46 C45 -178.9(16) . . . . ?
Zn5 N21 C65 C66 -170(2) 3_545 . . . ?
Zn5 N21 C69 C68 -163.8(19) 3_545 . . . ?
Zn6 N15 C47 C48 176.1(19) . . . . ?
Zn6 N15 C51 C50 -174.4(18) . . . . ?
Zn6 N19 C55 C56 -179.3(15) . . . . ?
Zn6 N19 C59 C58 174.7(19) . . . . ?
Zn6A N15 C47 C48 -177.5(16) . . . . ?
Zn6A N15 C51 C50 178.8(15) . . . . ?
Zn6A N19 C55 C56 -177.8(12) . . . . ?
Zn6A N19 C59 C58 173.3(17) . . . . ?
N1 C1 C2 C3 -10(5) . . . . ?
N2 C6 C7 C8 -8(4) . . . . ?
N3 C11 C12 C13 9(4) . . . . ?
N7 C19 C20 C21 -13(6) . . . . ?
N8 C24 C25 C26 -13(3) . . . . ?
N9 C29 C30 C31 3(4) . . . . ?
N13 C37 C38 C39 -1(4) . . . . ?
N14 C42 C43 C44 -2(3) . . . . ?
N15 C47 C48 C49 3(3) . . . . ?
N19 C55 C56 C57 -10(3) . . . . ?
N20 C60 C61 C62 1(5) . . . . ?
N21 C65 C66 C67 -18(4) . . . . ?
C1 N1 C5 C4 -3(3) . . . . ?
C1 C2 C3 C4 4(4) . . . . ?
C1 C2 C3 C16 -171(2) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
C2 C3 C16 N4 -24(3) . . . . ?
C2 C3 C16 N6 153(2) . . . . ?
C3 C4 C5 N1 -2(3) . . . . ?
C4 C3 C16 N4 161.8(18) . . . . ?
C4 C3 C16 N6 -21(3) . . . . ?
C5 N1 C1 C2 10(4) . . . . ?
C6 N2 C10 C9 -1(4) . . . . ?
C6 C7 C8 C9 4(3) . . . . ?
C6 C7 C8 C17 -176(2) . . . . ?
C7 C8 C9 C10 2(3) . . . . ?
C7 C8 C17 N4 -178(2) . . . . ?
C7 C8 C17 N5 3(3) . . . . ?
C8 C9 C10 N2 -4(4) . . . . ?
C9 C8 C17 N4 2(3) . . . . ?
C9 C8 C17 N5 -178(2) . . . . ?
C10 N2 C6 C7 7(4) . . . . ?
C11 N3 C15 C14 3(3) . . . . ?
C11 C12 C13 C14 -8(3) . . . . ?
C11 C12 C13 C18 -179.8(19) . . . . ?
C12 C13 C14 C15 6(3) . . . . ?
C12 C13 C18 N5 -176(2) . . . . ?
C12 C13 C18 N6 -1(3) . . . . ?
C13 C14 C15 N3 -3(4) . . . . ?
C14 C13 C18 N5 13(3) . . . . ?
C14 C13 C18 N6 -172.8(18) . . . . ?
C15 N3 C11 C12 -6(3) . . . . ?
C16 N4 C17 N5 5(3) . . . . ?
C16 N4 C17 C8 -174.3(18) . . . . ?
C16 N6 C18 N5 -1(3) . . . . ?
C16 N6 C18 C13 -175.2(15) . . . . ?
C16 C3 C4 C5 176.4(17) . . . . ?
C17 N4 C16 N6 -5(3) . . . . ?
C17 N4 C16 C3 171.8(17) . . . . ?
C17 N5 C18 N6 2(3) . . . . ?
C17 N5 C18 C13 175.8(18) . . . . ?
C17 C8 C9 C10 -178(2) . . . . ?
C18 N5 C17 N4 -4(3) . . . . ?
C18 N5 C17 C8 175.5(19) . . . . ?
C18 N6 C16 N4 2(3) . . . . ?
C18 N6 C16 C3 -174.2(15) . . . . ?
C18 C13 C14 C15 177.9(19) . . . . ?
C19 N7 C23 C22 35(5) . . . . ?
C19 C20 C21 C22 3(4) . . . . ?
C19 C20 C21 C34 -175(3) . . . . ?
C20 C21 C22 C23 21(5) . . . . ?
C20 C21 C34 N10 15(3) . . . . ?
C20 C21 C34 N12 -170(2) . . . . ?
C21 C22 C23 N7 -44(6) . . . . ?
C22 C21 C34 N10 -164(3) . . . . ?
C22 C21 C34 N12 12(3) . . . . ?
C23 N7 C19 C20 -3(6) . . . . ?
C24 N8 C28 C27 -16(4) . . . . ?
C24 C25 C26 C27 16(3) . . . . ?
C24 C25 C26 C35 -177.5(19) . . . . ?
C25 C26 C27 C28 -18(3) . . . . ?
C25 C26 C35 N10 -156.0(18) . . . . ?
C25 C26 C35 N11 29(3) . . . . ?
C26 C27 C28 N8 21(4) . . . . ?
C27 C26 C35 N10 8(3) . . . . ?
C27 C26 C35 N11 -167(2) . . . . ?
C28 N8 C24 C25 12(3) . . . . ?
C29 N9 C33 C32 7(3) . . . . ?
C29 C30 C31 C32 2(4) . . . . ?
C29 C30 C31 C36 178(2) . . . . ?
C30 C31 C32 C33 -3(3) . . . . ?
C30 C31 C36 N11 -148(2) . . . . ?
C30 C31 C36 N12 28(3) . . . . ?
C31 C32 C33 N9 -2(3) . . . . ?
C32 C31 C36 N11 27(3) . . . . ?
C32 C31 C36 N12 -156(2) . . . . ?
C33 N9 C29 C30 -8(4) . . . . ?
C34 N10 C35 N11 -2(3) . . . . ?
C34 N10 C35 C26 -177.4(16) . . . . ?
C34 N12 C36 N11 -2(3) . . . . ?
C34 N12 C36 C31 -178.1(16) . . . . ?
C34 C21 C22 C23 -161(3) . . . . ?
C35 N10 C34 N12 4(3) . . . . ?
C35 N10 C34 C21 178.8(17) . . . . ?
C35 N11 C36 N12 3(3) . . . . ?
C35 N11 C36 C31 179.3(16) . . . . ?
C35 C26 C27 C28 177(2) . . . . ?
C36 N11 C35 N10 -1(3) . . . . ?
C36 N11 C35 C26 174.2(16) . . . . ?
C36 N12 C34 N10 -2(3) . . . . ?
C36 N12 C34 C21 -176.9(18) . . . . ?
C36 C31 C32 C33 -178.9(19) . . . . ?
C37 N13 C41 C40 -3(3) . . . . ?
C37 C38 C39 C40 -4(3) . . . . ?
C37 C38 C39 C52 174.7(19) . . . . ?
C38 C39 C40 C41 6(3) . . . . ?
C38 C39 C52 N16 15(3) . . . . ?
C38 C39 C52 N18 -159.7(17) . . . . ?
C39 C40 C41 N13 -3(3) . . . . ?
C40 C39 C52 N16 -166.2(18) . . . . ?
C40 C39 C52 N18 19(3) . . . . ?
C41 N13 C37 C38 5(3) . . . . ?
C42 N14 C46 C45 -2(3) . . . . ?
C42 C43 C44 C45 -1(3) . . . . ?
C42 C43 C44 C53 -177.8(17) . . . . ?
C43 C44 C45 C46 3(3) . . . . ?
C43 C44 C53 N16 178.0(15) . . . . ?
C43 C44 C53 N17 -7(2) . . . . ?
C44 C45 C46 N14 -1(4) . . . . ?
C45 C44 C53 N16 2(2) . . . . ?
C45 C44 C53 N17 176.5(17) . . . . ?
C46 N14 C42 C43 4(3) . . . . ?
C47 N15 C51 C50 3(3) . . . . ?
C47 C48 C49 C50 -6(3) . . . . ?
C47 C48 C49 C54 179.3(18) . . . . ?
C48 C49 C50 C51 7(3) . . . . ?
C48 C49 C54 N17 171.0(17) . . . . ?
C48 C49 C54 N18 -12(2) . . . . ?
C49 C50 C51 N15 -6(3) . . . . ?
C50 C49 C54 N17 -3(2) . . . . ?
C50 C49 C54 N18 173.5(16) . . . . ?
C51 N15 C47 C48 -1(3) . . . . ?
C52 N16 C53 N17 2(2) . . . . ?
C52 N16 C53 C44 176.6(14) . . . . ?
C52 N18 C54 N17 -6(2) . . . . ?
C52 N18 C54 C49 178.2(14) . . . . ?
C52 C39 C40 C41 -172.6(16) . . . . ?
C53 N16 C52 N18 -1(2) . . . . ?
C53 N16 C52 C39 -174.9(15) . . . . ?
C53 N17 C54 N18 7(2) . . . . ?
C53 N17 C54 C49 -176.8(13) . . . . ?
C53 C44 C45 C46 179.1(19) . . . . ?
C54 N17 C53 N16 -5(2) . . . . ?
C54 N17 C53 C44 -179.4(14) . . . . ?
C54 N18 C52 N16 2(2) . . . . ?
C54 N18 C52 C39 176.4(15) . . . . ?
C54 C49 C50 C51 -178.8(17) . . . . ?
C55 N19 C59 C58 -15(3) . . . . ?
C55 C56 C57 C58 12(3) . . . . ?
C55 C56 C57 C70 174.1(16) . . . . ?
C56 C57 C58 C59 -15(3) . . . . ?
C56 C57 C70 N22 -9(2) . . . . ?
C56 C57 C70 N24 165.4(17) . . . . ?
C57 C58 C59 N19 17(3) . . . . ?
C58 C57 C70 N22 154.3(17) . . . . ?
C58 C57 C70 N24 -31(2) . . . . ?
C59 N19 C55 C56 12(3) . . . . ?
C60 N20 C64 C63 7(4) . . . . ?
C60 C61 C62 C63 2(5) . . . . ?
C60 C61 C62 C71 -175(3) . . . . ?
C61 C62 C63 C64 -1(3) . . . . ?
C61 C62 C71 N22 168(3) . . . . ?
C61 C62 C71 N23 -19(3) . . . . ?
C62 C63 C64 N20 -4(3) . . . . ?
C63 C62 C71 N22 -8(3) . . . . ?
C63 C62 C71 N23 164.6(18) . . . . ?
C64 N20 C60 C61 -6(5) . . . . ?
C65 N21 C69 C68 28(4) . . . . ?
C65 C66 C67 C68 9(5) . . . . ?
C65 C66 C67 C72 -172(2) . . . . ?
C66 C67 C68 C69 18(4) . . . . ?
C66 C67 C72 N23 178(2) . . . . ?
C66 C67 C72 N24 1(3) . . . . ?
C67 C68 C69 N21 -38(4) . . . . ?
C68 C67 C72 N23 -3(3) . . . . ?
C68 C67 C72 N24 -180(2) . . . . ?
C69 N21 C65 C66 -3(4) . . . . ?
C70 N22 C71 N23 3(3) . . . . ?
C70 N22 C71 C62 175.5(16) . . . . ?
C70 N24 C72 N23 2(3) . . . . ?
C70 N24 C72 C67 178.9(17) . . . . ?
C70 C57 C58 C59 -180(2) . . . . ?
C71 N22 C70 N24 -2(3) . . . . ?
C71 N22 C70 C57 172.0(15) . . . . ?
C71 N23 C72 N24 -1(3) . . . . ?
C71 N23 C72 C67 -177.9(16) . . . . ?
C71 C62 C63 C64 175.6(17) . . . . ?
C72 N23 C71 N22 -2(3) . . . . ?
C72 N23 C71 C62 -174.3(17) . . . . ?
C72 N24 C70 N22 0(3) . . . . ?
C72 N24 C70 C57 -174.0(15) . . . . ?
C72 C67 C68 C69 -162(2) . . . . ?
O1 O2 C82 O3 -73(2) . . . . ?
O1 O2 C82 C81 51(2) . . . . ?
O1 O2 C82 C83 171.2(18) . . . . ?
O1 C76 C77 C78 169(2) . . . . ?
O1 C76 C77 C86 -65(2) . . . . ?
O1 C76 C84 O3 -48(3) . . . . ?
O1 C76 C84 O4 76(2) . . . . ?
O2 O1 C76 C75 -106(2) . . . . ?
O2 O1 C76 C77 133(2) . . . . ?
O2 O1 C76 C84 10(3) . . . . ?
O4 C85 C86 C77 42(3) . . . . ?
O4 C85 C86 C87 175(2) . . . . ?
O5 C85 C86 C77 -148(2) . . . . ?
O5 C85 C86 C87 -16(3) . . . . ?
C73 C74 C75 C76 177(3) . . . . ?
C73 C74 C75 C80 -48(4) . . . . ?
C73 C74 C79 C78 -179(3) . . . . ?
C74 C75 C76 O1 -162(2) . . . . ?
C74 C75 C76 C77 -41(3) . . . . ?
C74 C75 C76 C84 79(2) . . . . ?
C74 C75 C80 C81 -164(2) . . . . ?
C75 C74 C79 C78 -51(4) . . . . ?
C75 C76 C77 C78 50(3) . . . . ?
C75 C76 C77 C86 176(2) . . . . ?
C75 C76 C84 O3 69(2) . . . . ?
C75 C76 C84 O4 -167.6(17) . . . . ?
C75 C80 C81 C82 53(3) . . . . ?
C76 O1 O2 C82 48(2) . . . . ?
C76 C75 C80 C81 -29(3) . . . . ?
C76 C77 C78 C79 -56(3) . . . . ?
C76 C77 C86 C85 -57(2) . . . . ?
C76 C77 C86 C87 173(2) . . . . ?
C77 C76 C84 O3 -170.2(19) . . . . ?
C77 C76 C84 O4 -47(2) . . . . ?
C77 C78 C79 C74 57(4) . . . . ?
C78 C77 C86 C85 72(3) . . . . ?
C78 C77 C86 C87 -58(3) . . . . ?
C79 C74 C75 C76 45(3) . . . . ?
C79 C74 C75 C80 179(3) . . . . ?
C80 C75 C76 O1 64(3) . . . . ?
C80 C75 C76 C77 -175(2) . . . . ?
C80 C75 C76 C84 -55(3) . . . . ?
C80 C81 C82 O2 -97(3) . . . . ?
C80 C81 C82 O3 24(3) . . . . ?
C80 C81 C82 C83 146(2) . . . . ?
C82 O3 C84 O4 -104(2) . . . . ?
C82 O3 C84 C76 23(3) . . . . ?
C84 O3 C82 O2 36(3) . . . . ?
C84 O3 C82 C81 -89(2) . . . . ?
C84 O3 C82 C83 149(2) . . . . ?
C84 O4 C85 O5 162.2(18) . . . . ?
C84 O4 C85 C86 -28(3) . . . . ?
C84 C76 C77 C78 -68(3) . . . . ?
C84 C76 C77 C86 59(2) . . . . ?
C85 O4 C84 O3 159.7(16) . . . . ?
C85 O4 C84 C76 31(2) . . . . ?
C86 C77 C78 C79 -179(2) . . . . ?
C88 O6 C89 C92 64(4) . . . . ?
C88 O6 C89 C90 -170(3) . . . . ?
C88 O6 C89 C91 -70(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
