# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_mx5856b
_database_code_depnum_ccdc_archive 'CCDC 1810666'
_audit_update_record             
;
2017-12-12 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C232 H234 Cl48 N16 O17 Zn'
_chemical_formula_weight         5285.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   p4(1)22

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z+1/4'
'-x, -y, z+1/2'
'y, -x, z+3/4'
'x, -y, -z+1/2'
'y, x, -z+3/4'
'-x, y, -z'
'-y, -x, -z+1/4'

_cell_length_a                   29.4605(2)
_cell_length_b                   29.4605(2)
_cell_length_c                   37.2375(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     32319.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8674
_cell_measurement_theta_min      2.327
_cell_measurement_theta_max      21.045

_exptl_crystal_description       block
_exptl_crystal_colour            dark
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10880
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8594
_exptl_absorpt_correction_T_max  0.8808
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            390794
_diffrn_reflns_av_R_equivalents  0.1806
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         25.02
_reflns_number_total             28549
_reflns_number_gt                16293
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_number_reflns         28549
_refine_ls_number_parameters     1432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1767
_refine_ls_R_factor_gt           0.1301
_refine_ls_wR_factor_ref         0.3753
_refine_ls_wR_factor_gt          0.3435
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.49994(4) 0.25137(3) 0.51640(3) 0.0449(3) Uani 0.50 1 d P . .
Cl1 Cl 0.20686(8) 0.22030(8) 0.59432(7) 0.1051(8) Uani 1 1 d . . .
Cl2 Cl 0.21156(8) 0.31713(7) 0.57851(6) 0.0898(6) Uani 1 1 d . . .
Cl3 Cl 0.27771(8) 0.25730(8) 0.54863(8) 0.1113(8) Uani 1 1 d . . .
Cl4 Cl 0.20770(9) 0.28281(8) 0.40828(6) 0.0983(7) Uani 1 1 d . . .
Cl5 Cl 0.27823(8) 0.24514(8) 0.45257(7) 0.1054(8) Uani 1 1 d . . .
Cl6 Cl 0.21023(7) 0.18648(6) 0.42274(5) 0.0783(6) Uani 1 1 d . . .
Cl7 Cl 0.29340(12) 0.71844(9) 0.41085(8) 0.1338(11) Uani 1 1 d . . .
Cl8 Cl 0.29749(12) 0.81492(9) 0.42489(7) 0.1357(11) Uani 1 1 d . . .
Cl9 Cl 0.23010(13) 0.76097(15) 0.45804(12) 0.1955(18) Uani 1 1 d . . .
Cl10 Cl 0.06587(11) 0.04787(13) 0.42324(8) 0.1488(12) Uani 1 1 d . . .
Cl11 Cl -0.02915(10) 0.04591(11) 0.40923(7) 0.1319(10) Uani 1 1 d . . .
Cl12 Cl 0.00950(16) -0.01846(13) 0.45584(13) 0.2053(19) Uani 1 1 d . . .
Cl13 Cl -0.03148(9) 0.45583(12) 0.59009(8) 0.1336(11) Uani 1 1 d . . .
Cl14 Cl 0.06344(9) 0.45190(12) 0.57677(7) 0.1357(11) Uani 1 1 d . . .
Cl15 Cl 0.00872(19) 0.51919(15) 0.54321(13) 0.219(2) Uani 1 1 d . . .
Cl16 Cl 0.23100(14) 0.74060(17) 0.54308(14) 0.215(2) Uani 1 1 d . . .
Cl17 Cl 0.29622(13) 0.68467(10) 0.57637(8) 0.1465(12) Uani 1 1 d . . .
Cl18 Cl 0.29479(13) 0.78029(11) 0.59192(8) 0.1514(13) Uani 1 1 d . . .
Cl19 Cl 0.43456(7) 0.54095(8) 0.57770(6) 0.0892(7) Uani 1 1 d . . .
Cl20 Cl 0.49467(9) 0.47306(8) 0.54859(8) 0.1122(8) Uani 1 1 d . . .
Cl21 Cl 0.53108(8) 0.54359(8) 0.59202(6) 0.0950(7) Uani 1 1 d . . .
Cl22 Cl 0.47002(8) 0.95785(8) 0.59275(6) 0.0991(7) Uani 1 1 d . . .
Cl23 Cl 0.56640(7) 0.96109(8) 0.57839(6) 0.0940(7) Uani 1 1 d . . .
Cl24 Cl 0.50576(9) 1.02944(8) 0.54925(8) 0.1104(8) Uani 1 1 d . . .
O1 O 0.5007(3) 0.2514(2) 0.5722(3) 0.076(3) Uani 0.50 1 d P . .
H1E H 0.5201 0.2706 0.5795 0.114 Uiso 0.50 1 d PR . .
H1F H 0.4745 0.2587 0.5798 0.114 Uiso 0.50 1 d PR . .
O2 O 0.06336(11) 0.41570(14) 0.49021(12) 0.0573(12) Uani 1 1 d . . .
O3 O 0.17314(14) 0.30883(15) 0.49404(12) 0.0589(11) Uani 1 1 d . . .
O4 O 0.33465(16) 0.68849(14) 0.49151(13) 0.0704(14) Uani 1 1 d . . .
O5 O 0.44363(14) 0.57812(14) 0.49191(12) 0.0626(12) Uani 1 1 d . . .
O6 O 0.17352(11) 0.19450(11) 0.50768(11) 0.0493(11) Uani 1 1 d . . .
O7 O 0.06324(15) 0.08494(16) 0.51025(13) 0.0713(14) Uani 1 1 d . . .
O8 O 0.33550(14) -0.18453(12) 0.51018(11) 0.0580(12) Uani 1 1 d . . .
O9 O 0.44306(13) -0.07690(12) 0.50834(11) 0.0513(11) Uani 1 1 d . . .
N1 N 0.11764(15) 0.36231(19) 0.49028(14) 0.0594(14) Uani 1 1 d . . .
N2 N 0.38892(19) 0.63440(17) 0.49068(14) 0.0632(14) Uani 1 1 d . . .
N3 N 0.11700(14) 0.14092(15) 0.50927(13) 0.0492(12) Uani 1 1 d . . .
N4 N 0.38811(16) -0.12964(15) 0.50932(13) 0.0533(13) Uani 1 1 d . . .
N5 N 0.38487(16) 0.25108(14) 0.50048(14) 0.0630(14) Uani 1 1 d . . .
N6 N 0.45228(15) 0.29850(14) 0.50054(18) 0.0722(16) Uani 1 1 d . . .
N7 N 0.5000 0.3662(2) 0.5000 0.0595(19) Uani 1 2 d S . .
N8 N 0.45159(15) 0.20357(15) 0.49992(18) 0.0743(16) Uani 1 1 d . . .
N9 N 0.5000 0.1376(2) 0.5000 0.079(2) Uani 1 2 d S . .
C1 C 0.40722(17) 0.21225(19) 0.5007(2) 0.0623(17) Uani 1 1 d . . .
C2 C 0.38288(19) 0.16756(17) 0.5043(2) 0.0612(18) Uani 1 1 d . . .
C3 C 0.41728(18) 0.13487(19) 0.5030(2) 0.0621(18) Uani 1 1 d . . .
C4 C 0.45892(17) 0.15716(18) 0.5012(2) 0.0657(19) Uani 1 1 d . . .
C5 C 0.40443(19) 0.08946(18) 0.5035(2) 0.0587(17) Uani 1 1 d . . .
H5 H 0.4270 0.0674 0.5022 0.070 Uiso 1 1 calc R . .
C6 C 0.35940(19) 0.07550(17) 0.50573(19) 0.0562(16) Uani 1 1 d . . .
C7 C 0.32421(18) 0.11175(18) 0.50525(18) 0.0547(16) Uani 1 1 d . . .
C8 C 0.33703(18) 0.15700(17) 0.50611(19) 0.0555(17) Uani 1 1 d . . .
H8 H 0.3153 0.1798 0.5079 0.067 Uiso 1 1 calc R . .
C9 C 0.29903(19) 0.01699(18) 0.50907(17) 0.0482(16) Uani 1 1 d . . .
C10 C 0.34464(19) 0.02826(17) 0.50801(18) 0.0500(16) Uani 1 1 d . . .
C11 C 0.3791(2) -0.00580(19) 0.50595(18) 0.0567(17) Uani 1 1 d . . .
H11 H 0.4094 0.0023 0.5030 0.068 Uiso 1 1 calc R . .
C12 C 0.36654(17) -0.05112(18) 0.50840(17) 0.0452(15) Uani 1 1 d . . .
C13 C 0.31856(19) -0.06474(18) 0.51014(14) 0.0438(13) Uani 1 1 d . . .
C14 C 0.28593(19) -0.03078(17) 0.50889(15) 0.0476(14) Uani 1 1 d . . .
C15 C 0.2404(2) -0.04252(18) 0.51010(16) 0.0509(16) Uani 1 1 d . . .
C16 C 0.2301(2) -0.09121(19) 0.51125(18) 0.0576(18) Uani 1 1 d . . .
H16 H 0.1999 -0.1003 0.5113 0.069 Uiso 1 1 calc R . .
C17 C 0.2633(2) -0.12379(18) 0.51227(17) 0.0573(19) Uani 1 1 d . . .
H17 H 0.2557 -0.1543 0.5144 0.069 Uiso 1 1 calc R . .
C18 C 0.3084(2) -0.11083(18) 0.51018(18) 0.0552(17) Uani 1 1 d . . .
C19 C 0.3459(2) -0.14657(18) 0.50978(17) 0.0558(18) Uani 1 1 d . . .
C20 C 0.4014(2) -0.08504(19) 0.50922(18) 0.0582(18) Uani 1 1 d . . .
C21 C 0.2045(2) -0.01036(18) 0.51182(16) 0.0486(15) Uani 1 1 d . . .
C22 C 0.1603(2) -0.01804(19) 0.51369(17) 0.0550(17) Uani 1 1 d . . .
H22 H 0.1509 -0.0478 0.5175 0.066 Uiso 1 1 calc R . .
C23 C 0.1274(2) 0.0146(2) 0.51049(16) 0.0526(17) Uani 1 1 d . . .
H23 H 0.0971 0.0059 0.5088 0.063 Uiso 1 1 calc R . .
C24 C 0.1386(2) 0.06086(18) 0.50970(18) 0.0550(17) Uani 1 1 d . . .
C25 C 0.18561(19) 0.0726(2) 0.50919(16) 0.0545(16) Uani 1 1 d . . .
C26 C 0.1987(2) 0.11865(19) 0.50922(17) 0.0512(16) Uani 1 1 d . . .
C27 C 0.24321(19) 0.13095(19) 0.50831(17) 0.0516(16) Uani 1 1 d . . .
H27 H 0.2506 0.1616 0.5089 0.062 Uiso 1 1 calc R . .
C28 C 0.27827(19) 0.09894(18) 0.50652(16) 0.0469(15) Uani 1 1 d . . .
C29 C 0.26533(19) 0.05121(19) 0.50845(17) 0.0494(16) Uani 1 1 d . . .
C30 C 0.21922(19) 0.03891(18) 0.50977(14) 0.0452(13) Uani 1 1 d . . .
C31 C 0.16351(16) 0.15512(17) 0.50865(13) 0.0326(12) Uani 1 1 d . . .
C32 C 0.1052(2) 0.0948(2) 0.51085(15) 0.0468(15) Uani 1 1 d . . .
C33 C 0.40742(18) 0.29089(18) 0.4999(2) 0.0614(17) Uani 1 1 d . . .
C34 C 0.38249(18) 0.33454(16) 0.4979(2) 0.0573(17) Uani 1 1 d . . .
C35 C 0.41615(18) 0.36726(18) 0.4985(2) 0.0592(17) Uani 1 1 d . . .
C36 C 0.46051(19) 0.34534(17) 0.5000(2) 0.0664(18) Uani 1 1 d . . .
C37 C 0.40661(17) 0.41339(18) 0.4980(2) 0.0581(17) Uani 1 1 d . . .
H37 H 0.4296 0.4349 0.4996 0.070 Uiso 1 1 calc R . .
C38 C 0.35917(18) 0.42677(18) 0.49507(17) 0.0487(14) Uani 1 1 d . . .
C39 C 0.32456(18) 0.39098(17) 0.49499(18) 0.0525(15) Uani 1 1 d . . .
C40 C 0.33744(19) 0.34588(18) 0.49648(19) 0.0594(17) Uani 1 1 d . . .
H40 H 0.3155 0.3232 0.4965 0.071 Uiso 1 1 calc R . .
C41 C 0.27728(18) 0.40400(17) 0.49396(16) 0.0411(14) Uani 1 1 d . . .
C42 C 0.26446(19) 0.45259(19) 0.49252(17) 0.0493(16) Uani 1 1 d . . .
C43 C 0.30070(19) 0.48431(17) 0.49237(17) 0.0485(16) Uani 1 1 d . . .
C44 C 0.3455(2) 0.4740(2) 0.49176(17) 0.0524(16) Uani 1 1 d . . .
C45 C 0.3775(2) 0.5086(2) 0.49225(17) 0.0543(17) Uani 1 1 d . . .
H45 H 0.4078 0.4999 0.4930 0.065 Uiso 1 1 calc R . .
C46 C 0.3685(2) 0.5553(2) 0.49177(18) 0.0554(17) Uani 1 1 d . . .
C47 C 0.2859(2) 0.5348(2) 0.49009(16) 0.0546(15) Uani 1 1 d . . .
C48 C 0.20615(19) 0.51222(18) 0.48910(17) 0.0511(16) Uani 1 1 d . . .
C49 C 0.21893(17) 0.46372(19) 0.49032(15) 0.0466(14) Uani 1 1 d . . .
C50 C 0.18531(17) 0.43037(17) 0.49069(13) 0.0371(12) Uani 1 1 d . . .
C51 C 0.19772(18) 0.38461(19) 0.49233(16) 0.0460(15) Uani 1 1 d . . .
C52 C 0.2424(2) 0.37205(18) 0.49230(16) 0.0491(16) Uani 1 1 d . . .
H52 H 0.2497 0.3414 0.4911 0.059 Uiso 1 1 calc R . .
C53 C 0.16279(19) 0.3467(2) 0.49239(18) 0.0530(17) Uani 1 1 d . . .
C54 C 0.10390(19) 0.4068(2) 0.48963(17) 0.0568(18) Uani 1 1 d . . .
C55 C 0.13926(17) 0.4427(2) 0.48890(16) 0.0488(16) Uani 1 1 d . . .
C56 C 0.1279(2) 0.4890(2) 0.48933(18) 0.067(2) Uani 1 1 d . . .
H56 H 0.0977 0.4977 0.4914 0.081 Uiso 1 1 calc R . .
C57 C 0.1608(2) 0.5213(2) 0.48678(18) 0.0605(18) Uani 1 1 d . . .
H57 H 0.1519 0.5512 0.4833 0.073 Uiso 1 1 calc R . .
C58 C 0.2405(2) 0.5455(2) 0.48996(18) 0.0576(17) Uani 1 1 d . . .
C59 C 0.2326(3) 0.5943(2) 0.4880(2) 0.072(2) Uani 1 1 d . . .
H59 H 0.2025 0.6036 0.4873 0.087 Uiso 1 1 calc R . .
C60 C 0.2629(2) 0.6257(2) 0.48724(19) 0.066(2) Uani 1 1 d . . .
H60 H 0.2551 0.6562 0.4849 0.079 Uiso 1 1 calc R . .
C61 C 0.3081(2) 0.6119(2) 0.49000(18) 0.0623(19) Uani 1 1 d . . .
C62 C 0.3423(2) 0.6507(2) 0.49104(17) 0.0568(17) Uani 1 1 d . . .
C63 C 0.4015(3) 0.5885(2) 0.49183(18) 0.0592(19) Uani 1 1 d . . .
C64 C 0.3206(2) 0.5669(2) 0.49009(17) 0.0629(17) Uani 1 1 d . . .
C65 C 0.2221(2) 0.2626(2) 0.56286(19) 0.070(2) Uani 1 1 d . . .
H65 H 0.2028 0.2582 0.5417 0.084 Uiso 1 1 calc R . .
C66 C 0.22235(18) 0.23951(18) 0.43927(15) 0.0420(13) Uani 1 1 d . . .
H66 H 0.2035 0.2439 0.4607 0.050 Uiso 1 1 calc R . .
C67 C 0.2826(3) 0.7639(3) 0.4409(2) 0.091(3) Uani 1 1 d . . .
H67 H 0.3029 0.7586 0.4613 0.110 Uiso 1 1 calc R . .
C68 C 0.0114(3) 0.0374(3) 0.4425(3) 0.108(3) Uani 1 1 d . . .
H68 H 0.0060 0.0576 0.4629 0.129 Uiso 1 1 calc R . .
C69 C 0.0108(3) 0.4647(4) 0.5566(3) 0.116(3) Uani 1 1 d . . .
H69 H 0.0054 0.4445 0.5361 0.140 Uiso 1 1 calc R . .
C70 C 0.2813(3) 0.7385(3) 0.5620(2) 0.075(2) Uani 1 1 d . . .
H70 H 0.3021 0.7441 0.5419 0.090 Uiso 1 1 calc R . .
C71 C 0.4914(3) 0.5333(3) 0.5579(3) 0.096(3) Uani 1 1 d . . .
H71 H 0.4964 0.5522 0.5366 0.116 Uiso 1 1 calc R . .
C72 C 0.5118(3) 0.9708(3) 0.5596(3) 0.102(3) Uani 1 1 d . . .
H72 H 0.5073 0.9521 0.5381 0.123 Uiso 1 1 calc R . .
C1A C 0.0843(2) 0.3265(2) 0.48806(16) 0.0575(16) Uani 1 1 d . . .
H1A H 0.1042 0.3011 0.4815 0.069 Uiso 1 1 calc R . .
C2A C 0.0540(2) 0.3277(2) 0.45477(19) 0.0631(18) Uani 1 1 d . . .
H2A1 H 0.0334 0.3533 0.4562 0.076 Uiso 1 1 calc R . .
H2A2 H 0.0361 0.3001 0.4535 0.076 Uiso 1 1 calc R . .
C3A C 0.0840(3) 0.3320(3) 0.4209(2) 0.086(2) Uani 1 1 d . . .
H3A1 H 0.1061 0.3076 0.4211 0.104 Uiso 1 1 calc R . .
H3A2 H 0.1006 0.3604 0.4223 0.104 Uiso 1 1 calc R . .
C4A C 0.0582(3) 0.3305(4) 0.3846(3) 0.106(3) Uani 1 1 d . . .
H4A1 H 0.0404 0.3029 0.3836 0.128 Uiso 1 1 calc R . .
H4A2 H 0.0373 0.3560 0.3836 0.128 Uiso 1 1 calc R . .
C5A C 0.0885(4) 0.3323(4) 0.3528(3) 0.138(4) Uani 1 1 d . . .
H5A1 H 0.1073 0.3053 0.3534 0.165 Uiso 1 1 calc R . .
H5A2 H 0.0694 0.3300 0.3317 0.165 Uiso 1 1 calc R . .
C6A C 0.1193(5) 0.3716(5) 0.3472(5) 0.216(7) Uani 1 1 d . . .
H6A1 H 0.1087 0.3970 0.3609 0.325 Uiso 1 1 calc R . .
H6A2 H 0.1199 0.3794 0.3222 0.325 Uiso 1 1 calc R . .
H6A3 H 0.1494 0.3637 0.3549 0.325 Uiso 1 1 calc R . .
C7A C 0.0660(3) 0.3088(3) 0.5225(2) 0.088(2) Uani 1 1 d . . .
H7A1 H 0.0341 0.3171 0.5230 0.106 Uiso 1 1 calc R . .
H7A2 H 0.0671 0.2760 0.5208 0.106 Uiso 1 1 calc R . .
C8A C 0.0838(2) 0.3202(3) 0.5571(2) 0.072(2) Uani 1 1 d . . .
H8A1 H 0.0905 0.3524 0.5567 0.086 Uiso 1 1 calc R . .
H8A2 H 0.1127 0.3047 0.5593 0.086 Uiso 1 1 calc R . .
C9A C 0.0581(3) 0.3112(3) 0.5908(2) 0.106(3) Uani 1 1 d . . .
H9A1 H 0.0332 0.3326 0.5922 0.127 Uiso 1 1 calc R . .
H9A2 H 0.0452 0.2810 0.5893 0.127 Uiso 1 1 calc R . .
C10A C 0.0845(3) 0.3143(3) 0.6243(3) 0.112(3) Uani 1 1 d . . .
H10A H 0.0968 0.3448 0.6256 0.135 Uiso 1 1 calc R . .
H10B H 0.1100 0.2937 0.6221 0.135 Uiso 1 1 calc R . .
C11A C 0.0613(4) 0.3045(3) 0.6598(3) 0.117(3) Uani 1 1 d . . .
H11A H 0.0373 0.3260 0.6636 0.175 Uiso 1 1 calc R . .
H11B H 0.0831 0.3069 0.6789 0.175 Uiso 1 1 calc R . .
H11C H 0.0490 0.2743 0.6594 0.175 Uiso 1 1 calc R . .
C1B C 0.4227(2) 0.6693(3) 0.4887(2) 0.075(2) Uani 1 1 d . . .
H1B H 0.4471 0.6480 0.4950 0.091 Uiso 1 1 calc R . .
C2B C 0.4435(3) 0.6795(3) 0.4531(2) 0.094(3) Uani 1 1 d . . .
H2B1 H 0.4469 0.7122 0.4513 0.113 Uiso 1 1 calc R . .
H2B2 H 0.4738 0.6666 0.4529 0.113 Uiso 1 1 calc R . .
C3B C 0.4201(3) 0.6639(2) 0.4204(2) 0.078(2) Uani 1 1 d . . .
H3B1 H 0.3881 0.6708 0.4233 0.094 Uiso 1 1 calc R . .
H3B2 H 0.4228 0.6311 0.4196 0.094 Uiso 1 1 calc R . .
C4B C 0.4342(4) 0.6814(4) 0.3848(2) 0.129(4) Uani 1 1 d . . .
H4B1 H 0.4277 0.7137 0.3850 0.155 Uiso 1 1 calc R . .
H4B2 H 0.4669 0.6784 0.3838 0.155 Uiso 1 1 calc R . .
C5B C 0.4171(4) 0.6642(4) 0.3519(3) 0.130(4) Uani 1 1 d . . .
H5B1 H 0.4426 0.6495 0.3402 0.156 Uiso 1 1 calc R . .
H5B2 H 0.4098 0.6906 0.3374 0.156 Uiso 1 1 calc R . .
C6B C 0.3779(5) 0.6326(5) 0.3480(3) 0.198(7) Uani 1 1 d . . .
H6B1 H 0.3838 0.6054 0.3614 0.298 Uiso 1 1 calc R . .
H6B2 H 0.3738 0.6252 0.3232 0.298 Uiso 1 1 calc R . .
H6B3 H 0.3510 0.6469 0.3571 0.298 Uiso 1 1 calc R . .
C7B C 0.4289(3) 0.6961(2) 0.52378(19) 0.074(2) Uani 1 1 d . . .
H7B1 H 0.4592 0.7089 0.5235 0.088 Uiso 1 1 calc R . .
H7B2 H 0.4077 0.7213 0.5232 0.088 Uiso 1 1 calc R . .
C8B C 0.4232(3) 0.6735(3) 0.5572(2) 0.087(2) Uani 1 1 d . . .
H8B1 H 0.4361 0.6435 0.5544 0.104 Uiso 1 1 calc R . .
H8B2 H 0.3908 0.6694 0.5604 0.104 Uiso 1 1 calc R . .
C9B C 0.4406(3) 0.6913(3) 0.5910(2) 0.094(3) Uani 1 1 d . . .
H9B1 H 0.4734 0.6889 0.5898 0.112 Uiso 1 1 calc R . .
H9B2 H 0.4337 0.7235 0.5912 0.112 Uiso 1 1 calc R . .
C10B C 0.4275(4) 0.6740(3) 0.6258(2) 0.120(4) Uani 1 1 d . . .
H10C H 0.4379 0.6428 0.6267 0.144 Uiso 1 1 calc R . .
H10D H 0.3945 0.6728 0.6259 0.144 Uiso 1 1 calc R . .
C11B C 0.4407(4) 0.6947(2) 0.65991(17) 0.111(4) Uani 1 1 d . . .
H11D H 0.4662 0.6786 0.6697 0.167 Uiso 1 1 calc R . .
H11E H 0.4157 0.6933 0.6764 0.167 Uiso 1 1 calc R . .
H11F H 0.4490 0.7258 0.6560 0.167 Uiso 1 1 calc R . .
C1C C 0.08023(19) 0.1743(2) 0.51218(17) 0.0589(17) Uani 1 1 d . . .
H1C H 0.1010 0.1981 0.5202 0.071 Uiso 1 1 calc R . .
C2C C 0.0728(2) 0.1971(3) 0.4764(2) 0.081(2) Uani 1 1 d . . .
H2C1 H 0.0408 0.2048 0.4761 0.097 Uiso 1 1 calc R . .
H2C2 H 0.0888 0.2257 0.4782 0.097 Uiso 1 1 calc R . .
C3C C 0.08185(19) 0.1818(2) 0.44175(17) 0.0631(19) Uani 1 1 d . . .
H3C1 H 0.0808 0.1490 0.4436 0.076 Uiso 1 1 calc R . .
H3C2 H 0.1135 0.1894 0.4378 0.076 Uiso 1 1 calc R . .
C4C C 0.0606(3) 0.1915(3) 0.40880(19) 0.090(3) Uani 1 1 d . . .
H4C1 H 0.0506 0.2228 0.4101 0.108 Uiso 1 1 calc R . .
H4C2 H 0.0333 0.1730 0.4079 0.108 Uiso 1 1 calc R . .
C5C C 0.0828(3) 0.1862(4) 0.3746(2) 0.115(3) Uani 1 1 d . . .
H5C1 H 0.0943 0.1554 0.3741 0.138 Uiso 1 1 calc R . .
H5C2 H 0.1092 0.2059 0.3753 0.138 Uiso 1 1 calc R . .
C6C C 0.0612(3) 0.1938(3) 0.3392(2) 0.106(3) Uani 1 1 d . . .
H6C1 H 0.0328 0.1779 0.3382 0.159 Uiso 1 1 calc R . .
H6C2 H 0.0809 0.1828 0.3206 0.159 Uiso 1 1 calc R . .
H6C3 H 0.0560 0.2257 0.3358 0.159 Uiso 1 1 calc R . .
C7C C 0.05616(19) 0.1734(2) 0.54709(18) 0.0583(17) Uani 1 1 d . . .
H7C1 H 0.0392 0.2015 0.5493 0.070 Uiso 1 1 calc R . .
H7C2 H 0.0343 0.1489 0.5464 0.070 Uiso 1 1 calc R . .
C8C C 0.0840(2) 0.1680(2) 0.57961(19) 0.0726(19) Uani 1 1 d . . .
H8C1 H 0.1082 0.1903 0.5787 0.087 Uiso 1 1 calc R . .
H8C2 H 0.0981 0.1382 0.5786 0.087 Uiso 1 1 calc R . .
C9C C 0.0608(3) 0.1724(3) 0.6157(2) 0.079(2) Uani 1 1 d . . .
H9C1 H 0.0491 0.2030 0.6182 0.095 Uiso 1 1 calc R . .
H9C2 H 0.0352 0.1517 0.6165 0.095 Uiso 1 1 calc R . .
C10C C 0.0916(4) 0.1624(4) 0.6465(3) 0.119(3) Uani 1 1 d . . .
H10E H 0.0996 0.1305 0.6452 0.142 Uiso 1 1 calc R . .
H10F H 0.1193 0.1795 0.6427 0.142 Uiso 1 1 calc R . .
C11C C 0.0775(5) 0.1708(5) 0.6808(4) 0.205(7) Uani 1 1 d . . .
H11G H 0.0592 0.1977 0.6811 0.308 Uiso 1 1 calc R . .
H11H H 0.1035 0.1750 0.6960 0.308 Uiso 1 1 calc R . .
H11I H 0.0600 0.1455 0.6893 0.308 Uiso 1 1 calc R . .
C1D C 0.4218(3) -0.1673(2) 0.50929(19) 0.0681(19) Uani 1 1 d . . .
H1D H 0.4455 -0.1461 0.5014 0.082 Uiso 1 1 calc R . .
C2D C 0.4283(3) -0.1943(3) 0.4762(2) 0.088(2) Uani 1 1 d . . .
H2D1 H 0.4049 -0.2174 0.4753 0.106 Uiso 1 1 calc R . .
H2D2 H 0.4573 -0.2097 0.4779 0.106 Uiso 1 1 calc R . .
C3D C 0.4272(3) -0.1681(2) 0.44130(18) 0.077(2) Uani 1 1 d . . .
H3D1 H 0.3958 -0.1598 0.4371 0.092 Uiso 1 1 calc R . .
H3D2 H 0.4437 -0.1401 0.4453 0.092 Uiso 1 1 calc R . .
C4D C 0.4440(3) -0.1873(3) 0.4085(2) 0.102(3) Uani 1 1 d . . .
H4D1 H 0.4347 -0.2189 0.4084 0.122 Uiso 1 1 calc R . .
H4D2 H 0.4768 -0.1871 0.4103 0.122 Uiso 1 1 calc R . .
C5D C 0.4327(4) -0.1687(3) 0.3730(2) 0.114(3) Uani 1 1 d . . .
H5D1 H 0.3998 -0.1664 0.3722 0.137 Uiso 1 1 calc R . .
H5D2 H 0.4441 -0.1379 0.3726 0.137 Uiso 1 1 calc R . .
C6D C 0.4463(4) -0.1890(3) 0.3392(2) 0.122(4) Uani 1 1 d . . .
H6D1 H 0.4703 -0.2103 0.3433 0.184 Uiso 1 1 calc R . .
H6D2 H 0.4566 -0.1657 0.3231 0.184 Uiso 1 1 calc R . .
H6D3 H 0.4208 -0.2044 0.3286 0.184 Uiso 1 1 calc R . .
C7D C 0.4455(3) -0.1724(3) 0.5455(2) 0.093(3) Uani 1 1 d . . .
H7D1 H 0.4562 -0.2034 0.5474 0.112 Uiso 1 1 calc R . .
H7D2 H 0.4721 -0.1530 0.5453 0.112 Uiso 1 1 calc R . .
C8D C 0.4198(3) -0.1621(2) 0.57862(19) 0.081(2) Uani 1 1 d . . .
H8D1 H 0.3890 -0.1728 0.5749 0.097 Uiso 1 1 calc R . .
H8D2 H 0.4182 -0.1293 0.5806 0.097 Uiso 1 1 calc R . .
C9D C 0.4350(4) -0.1797(4) 0.6144(3) 0.138(4) Uani 1 1 d . . .
H9D1 H 0.4674 -0.1750 0.6167 0.166 Uiso 1 1 calc R . .
H9D2 H 0.4295 -0.2122 0.6153 0.166 Uiso 1 1 calc R . .
C10D C 0.4112(4) -0.1575(4) 0.6465(2) 0.126(4) Uani 1 1 d . . .
H10G H 0.4200 -0.1258 0.6471 0.151 Uiso 1 1 calc R . .
H10H H 0.3787 -0.1584 0.6421 0.151 Uiso 1 1 calc R . .
C11D C 0.4190(5) -0.1759(5) 0.6811(3) 0.211(7) Uani 1 1 d . . .
H11J H 0.4018 -0.2033 0.6838 0.317 Uiso 1 1 calc R . .
H11K H 0.4098 -0.1544 0.6990 0.317 Uiso 1 1 calc R . .
H11L H 0.4507 -0.1825 0.6838 0.317 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn1 1.221(3) 7_656 ?
Zn1 N6 2.061(4) . ?
Zn1 N6 2.075(4) 7_656 ?
Zn1 O1 2.076(9) . ?
Zn1 N8 2.095(5) . ?
Zn1 N8 2.095(5) 7_656 ?
Cl1 C65 1.769(7) . ?
Cl2 C65 1.736(8) . ?
Cl3 C65 1.729(7) . ?
Cl4 C66 1.774(6) . ?
Cl5 C66 1.727(5) . ?
Cl6 C66 1.716(6) . ?
Cl7 C67 1.775(8) . ?
Cl8 C67 1.675(9) . ?
Cl9 C67 1.676(9) . ?
Cl10 C68 1.784(9) . ?
Cl11 C68 1.739(10) . ?
Cl12 C68 1.719(10) . ?
Cl13 C69 1.781(10) . ?
Cl14 C69 1.765(11) . ?
Cl15 C69 1.681(11) . ?
Cl16 C70 1.643(8) . ?
Cl17 C70 1.729(8) . ?
Cl18 C70 1.707(8) . ?
Cl19 C71 1.844(7) . ?
Cl20 C71 1.812(8) . ?
Cl21 C71 1.752(9) . ?
Cl22 C72 1.783(9) . ?
Cl23 C72 1.778(9) . ?
Cl24 C72 1.779(9) . ?
O1 H1E 0.8501 . ?
O1 H1F 0.8500 . ?
O2 C54 1.223(6) . ?
O3 C53 1.159(7) . ?
O4 C62 1.135(7) . ?
O5 C63 1.279(8) . ?
O6 C31 1.197(6) . ?
O7 C32 1.271(7) . ?
O8 C19 1.160(6) . ?
O9 C20 1.251(7) . ?
N1 C54 1.371(8) . ?
N1 C53 1.409(8) . ?
N1 C1A 1.443(7) . ?
N2 C63 1.402(8) . ?
N2 C1B 1.433(8) . ?
N2 C62 1.455(9) . ?
N3 C32 1.403(7) . ?
N3 C31 1.433(6) . ?
N3 C1C 1.466(6) . ?
N4 C19 1.340(8) . ?
N4 C20 1.371(7) . ?
N4 C1D 1.489(8) . ?
N5 C1 1.320(7) . ?
N5 C33 1.348(6) . ?
N6 C33 1.341(7) . ?
N6 C36 1.401(6) . ?
N6 Zn1 2.075(4) 7_656 ?
N7 C36 1.316(6) . ?
N7 C36 1.316(6) 7_656 ?
N8 C1 1.332(7) . ?
N8 C4 1.385(7) . ?
N8 Zn1 2.095(5) 7_656 ?
N9 C4 1.341(6) 7_656 ?
N9 C4 1.341(6) . ?
C1 C2 1.505(7) . ?
C2 C8 1.388(7) . ?
C2 C3 1.399(7) . ?
C3 C5 1.390(7) . ?
C3 C4 1.393(7) . ?
C5 C6 1.391(7) . ?
C5 H5 0.9300 . ?
C6 C10 1.460(7) . ?
C6 C7 1.488(7) . ?
C7 C8 1.386(7) . ?
C7 C28 1.406(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(8) . ?
C9 C29 1.415(7) . ?
C9 C14 1.459(7) . ?
C10 C11 1.429(8) . ?
C11 C12 1.388(8) . ?
C11 H11 0.9300 . ?
C12 C20 1.434(8) . ?
C12 C13 1.471(8) . ?
C13 C14 1.388(7) . ?
C13 C18 1.390(8) . ?
C14 C15 1.386(8) . ?
C15 C21 1.421(8) . ?
C15 C16 1.466(7) . ?
C16 C17 1.371(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.525(8) . ?
C21 C22 1.324(8) . ?
C21 C30 1.517(8) . ?
C22 C23 1.371(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.403(8) . ?
C23 H23 0.9300 . ?
C24 C32 1.403(8) . ?
C24 C25 1.428(8) . ?
C25 C30 1.402(8) . ?
C25 C26 1.411(8) . ?
C26 C27 1.361(8) . ?
C26 C31 1.493(8) . ?
C27 C28 1.400(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.459(7) . ?
C29 C30 1.407(8) . ?
C33 C34 1.483(7) . ?
C34 C40 1.370(7) . ?
C34 C35 1.383(7) . ?
C35 C37 1.388(7) . ?
C35 C36 1.459(7) . ?
C37 C38 1.456(7) . ?
C37 H37 0.9300 . ?
C38 C44 1.453(8) . ?
C38 C39 1.467(7) . ?
C39 C40 1.383(7) . ?
C39 C41 1.445(7) . ?
C40 H40 0.9300 . ?
C41 C52 1.395(8) . ?
C41 C42 1.482(7) . ?
C42 C49 1.383(7) . ?
C42 C43 1.419(8) . ?
C43 C44 1.355(8) . ?
C43 C47 1.552(8) . ?
C44 C45 1.389(8) . ?
C45 C46 1.401(8) . ?
C45 H45 0.9300 . ?
C46 C63 1.380(9) . ?
C46 C64 1.453(9) . ?
C47 C58 1.373(9) . ?
C47 C64 1.394(8) . ?
C48 C57 1.364(8) . ?
C48 C58 1.410(8) . ?
C48 C49 1.478(8) . ?
C49 C50 1.395(7) . ?
C50 C51 1.398(7) . ?
C50 C55 1.406(7) . ?
C51 C52 1.366(8) . ?
C51 C53 1.518(8) . ?
C52 H52 0.9300 . ?
C54 C55 1.486(8) . ?
C55 C56 1.403(9) . ?
C56 C57 1.361(9) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C59 1.457(8) . ?
C59 C60 1.287(9) . ?
C59 H59 0.9300 . ?
C60 C61 1.395(9) . ?
C60 H60 0.9300 . ?
C61 C64 1.377(9) . ?
C61 C62 1.526(9) . ?
C65 H65 0.9800 . ?
C66 H66 0.9800 . ?
C67 H67 0.9800 . ?
C68 H68 0.9800 . ?
C69 H69 0.9800 . ?
C70 H70 0.9800 . ?
C71 H71 0.9800 . ?
C72 H72 0.9800 . ?
C1A C7A 1.487(9) . ?
C1A C2A 1.529(8) . ?
C1A H1A 0.9800 . ?
C2A C3A 1.545(10) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C3A C4A 1.549(10) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A C5A 1.485(14) . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C5A C6A 1.484(16) . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C6A H6A1 0.9600 . ?
C6A H6A2 0.9600 . ?
C6A H6A3 0.9600 . ?
C7A C8A 1.430(10) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A C9A 1.490(11) . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A C10A 1.470(12) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A C11A 1.518(13) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C1B C2B 1.492(9) . ?
C1B C7B 1.537(10) . ?
C1B H1B 0.9800 . ?
C2B C3B 1.473(10) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C3B C4B 1.481(10) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4B C5B 1.419(13) . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C5B C6B 1.490(15) . ?
C5B H5B1 0.9700 . ?
C5B H5B2 0.9700 . ?
C6B H6B1 0.9600 . ?
C6B H6B2 0.9600 . ?
C6B H6B3 0.9600 . ?
C7B C8B 1.421(9) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8B C9B 1.458(10) . ?
C8B H8B1 0.9700 . ?
C8B H8B2 0.9700 . ?
C9B C10B 1.445(10) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B C11B 1.462(10) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C1C C7C 1.481(8) . ?
C1C C2C 1.510(10) . ?
C1C H1C 0.9800 . ?
C2C C3C 1.391(9) . ?
C2C H2C1 0.9700 . ?
C2C H2C2 0.9700 . ?
C3C C4C 1.407(9) . ?
C3C H3C1 0.9700 . ?
C3C H3C2 0.9700 . ?
C4C C5C 1.441(11) . ?
C4C H4C1 0.9700 . ?
C4C H4C2 0.9700 . ?
C5C C6C 1.479(11) . ?
C5C H5C1 0.9700 . ?
C5C H5C2 0.9700 . ?
C6C H6C1 0.9600 . ?
C6C H6C2 0.9600 . ?
C6C H6C3 0.9600 . ?
C7C C8C 1.472(10) . ?
C7C H7C1 0.9700 . ?
C7C H7C2 0.9700 . ?
C8C C9C 1.514(10) . ?
C8C H8C1 0.9700 . ?
C8C H8C2 0.9700 . ?
C9C C10C 1.493(12) . ?
C9C H9C1 0.9700 . ?
C9C H9C2 0.9700 . ?
C10C C11C 1.363(14) . ?
C10C H10E 0.9700 . ?
C10C H10F 0.9700 . ?
C11C H11G 0.9600 . ?
C11C H11H 0.9600 . ?
C11C H11I 0.9600 . ?
C1D C2D 1.479(10) . ?
C1D C7D 1.527(10) . ?
C1D H1D 0.9800 . ?
C2D C3D 1.511(10) . ?
C2D H2D1 0.9700 . ?
C2D H2D2 0.9700 . ?
C3D C4D 1.433(10) . ?
C3D H3D1 0.9700 . ?
C3D H3D2 0.9700 . ?
C4D C5D 1.471(11) . ?
C4D H4D1 0.9700 . ?
C4D H4D2 0.9700 . ?
C5D C6D 1.449(12) . ?
C5D H5D1 0.9700 . ?
C5D H5D2 0.9700 . ?
C6D H6D1 0.9600 . ?
C6D H6D2 0.9600 . ?
C6D H6D3 0.9600 . ?
C7D C8D 1.476(10) . ?
C7D H7D1 0.9700 . ?
C7D H7D2 0.9700 . ?
C8D C9D 1.500(11) . ?
C8D H8D1 0.9700 . ?
C8D H8D2 0.9700 . ?
C9D C10D 1.532(12) . ?
C9D H9D1 0.9700 . ?
C9D H9D2 0.9700 . ?
C10D C11D 1.415(14) . ?
C10D H10G 0.9700 . ?
C10D H10H 0.9700 . ?
C11D H11J 0.9600 . ?
C11D H11K 0.9600 . ?
C11D H11L 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zn1 Zn1 N6 73.5(2) 7_656 . ?
Zn1 Zn1 N6 72.19(19) 7_656 7_656 ?
N6 Zn1 N6 85.7(2) . 7_656 ?
Zn1 Zn1 O1 179.2(2) 7_656 . ?
N6 Zn1 O1 107.1(3) . . ?
N6 Zn1 O1 107.3(3) 7_656 . ?
Zn1 Zn1 N8 73.09(19) 7_656 . ?
N6 Zn1 N8 84.6(2) . . ?
N6 Zn1 N8 145.3(3) 7_656 . ?
O1 Zn1 N8 107.5(3) . . ?
Zn1 Zn1 N8 73.02(19) 7_656 7_656 ?
N6 Zn1 N8 146.5(3) . 7_656 ?
N6 Zn1 N8 84.2(2) 7_656 7_656 ?
O1 Zn1 N8 106.4(3) . 7_656 ?
N8 Zn1 N8 85.8(2) . 7_656 ?
Zn1 O1 H1E 109.2 . . ?
Zn1 O1 H1F 109.0 . . ?
H1E O1 H1F 109.4 . . ?
C54 N1 C53 126.2(5) . . ?
C54 N1 C1A 119.8(5) . . ?
C53 N1 C1A 114.0(5) . . ?
C63 N2 C1B 120.6(6) . . ?
C63 N2 C62 124.6(5) . . ?
C1B N2 C62 114.8(5) . . ?
C32 N3 C31 121.3(4) . . ?
C32 N3 C1C 117.5(5) . . ?
C31 N3 C1C 120.8(5) . . ?
C19 N4 C20 128.5(5) . . ?
C19 N4 C1D 110.0(5) . . ?
C20 N4 C1D 121.6(5) . . ?
C1 N5 C33 120.6(5) . . ?
C33 N6 C36 109.6(4) . . ?
C33 N6 Zn1 124.3(4) . . ?
C36 N6 Zn1 123.4(4) . . ?
C33 N6 Zn1 123.4(4) . 7_656 ?
C36 N6 Zn1 122.5(4) . 7_656 ?
Zn1 N6 Zn1 34.34(9) . 7_656 ?
C36 N7 C36 124.3(6) . 7_656 ?
C1 N8 C4 110.0(4) . . ?
C1 N8 Zn1 122.1(4) . . ?
C4 N8 Zn1 123.2(4) . . ?
C1 N8 Zn1 123.1(4) . 7_656 ?
C4 N8 Zn1 124.6(4) . 7_656 ?
Zn1 N8 Zn1 33.89(10) . 7_656 ?
C4 N9 C4 129.2(7) 7_656 . ?
N5 C1 N8 130.9(5) . . ?
N5 C1 C2 121.4(5) . . ?
N8 C1 C2 107.6(5) . . ?
C8 C2 C3 123.5(5) . . ?
C8 C2 C1 131.6(5) . . ?
C3 C2 C1 104.7(5) . . ?
C5 C3 C4 134.0(5) . . ?
C5 C3 C2 117.7(5) . . ?
C4 C3 C2 108.4(5) . . ?
N9 C4 N8 124.3(5) . . ?
N9 C4 C3 126.5(5) . . ?
N8 C4 C3 109.3(4) . . ?
C3 C5 C6 123.0(5) . . ?
C3 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C10 124.7(5) . . ?
C5 C6 C7 116.8(5) . . ?
C10 C6 C7 118.5(5) . . ?
C8 C7 C28 121.3(5) . . ?
C8 C7 C6 120.0(5) . . ?
C28 C7 C6 118.5(5) . . ?
C7 C8 C2 118.7(5) . . ?
C7 C8 H8 120.7 . . ?
C2 C8 H8 120.7 . . ?
C10 C9 C29 120.6(5) . . ?
C10 C9 C14 119.2(5) . . ?
C29 C9 C14 120.1(5) . . ?
C9 C10 C11 121.5(5) . . ?
C9 C10 C6 121.3(5) . . ?
C11 C10 C6 117.0(5) . . ?
C12 C11 C10 118.8(5) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C20 118.7(5) . . ?
C11 C12 C13 121.4(5) . . ?
C20 C12 C13 119.8(5) . . ?
C14 C13 C18 123.7(6) . . ?
C14 C13 C12 117.9(5) . . ?
C18 C13 C12 118.2(5) . . ?
C15 C14 C13 119.3(5) . . ?
C15 C14 C9 119.8(5) . . ?
C13 C14 C9 120.8(5) . . ?
C14 C15 C21 123.7(5) . . ?
C14 C15 C16 116.4(6) . . ?
C21 C15 C16 119.8(5) . . ?
C17 C16 C15 122.5(5) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C16 C17 C18 119.4(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C13 118.4(6) . . ?
C17 C18 C19 120.3(5) . . ?
C13 C18 C19 121.3(5) . . ?
O8 C19 N4 127.2(6) . . ?
O8 C19 C18 118.3(6) . . ?
N4 C19 C18 114.5(5) . . ?
O9 C20 N4 117.6(6) . . ?
O9 C20 C12 124.7(5) . . ?
N4 C20 C12 117.6(6) . . ?
C22 C21 C15 128.3(6) . . ?
C22 C21 C30 116.6(5) . . ?
C15 C21 C30 115.0(5) . . ?
C21 C22 C23 124.9(5) . . ?
C21 C22 H22 117.6 . . ?
C23 C22 H22 117.6 . . ?
C22 C23 C24 121.1(6) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C32 C24 C23 121.8(6) . . ?
C32 C24 C25 120.5(5) . . ?
C23 C24 C25 117.6(6) . . ?
C30 C25 C26 119.2(5) . . ?
C30 C25 C24 121.0(5) . . ?
C26 C25 C24 119.8(6) . . ?
C27 C26 C25 121.3(6) . . ?
C27 C26 C31 118.5(5) . . ?
C25 C26 C31 120.2(5) . . ?
C26 C27 C28 122.2(5) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C7 122.1(5) . . ?
C27 C28 C29 117.0(5) . . ?
C7 C28 C29 120.8(5) . . ?
C30 C29 C9 119.6(5) . . ?
C30 C29 C28 120.2(5) . . ?
C9 C29 C28 120.3(5) . . ?
C25 C30 C29 120.0(5) . . ?
C25 C30 C21 118.4(5) . . ?
C29 C30 C21 121.6(5) . . ?
O6 C31 N3 121.3(5) . . ?
O6 C31 C26 121.8(4) . . ?
N3 C31 C26 117.0(4) . . ?
O7 C32 C24 121.2(5) . . ?
O7 C32 N3 117.5(5) . . ?
C24 C32 N3 121.0(5) . . ?
N6 C33 N5 129.1(5) . . ?
N6 C33 C34 110.1(4) . . ?
N5 C33 C34 120.7(5) . . ?
C40 C34 C35 121.7(5) . . ?
C40 C34 C33 133.9(5) . . ?
C35 C34 C33 104.4(5) . . ?
C34 C35 C37 122.5(5) . . ?
C34 C35 C36 109.5(5) . . ?
C37 C35 C36 128.0(5) . . ?
N7 C36 N6 127.8(5) . . ?
N7 C36 C35 125.8(5) . . ?
N6 C36 C35 106.4(5) . . ?
C35 C37 C38 117.4(5) . . ?
C35 C37 H37 121.3 . . ?
C38 C37 H37 121.3 . . ?
C44 C38 C37 122.1(5) . . ?
C44 C38 C39 119.7(5) . . ?
C37 C38 C39 118.2(5) . . ?
C40 C39 C41 121.4(5) . . ?
C40 C39 C38 120.0(5) . . ?
C41 C39 C38 118.6(5) . . ?
C34 C40 C39 120.1(5) . . ?
C34 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C52 C41 C39 122.2(5) . . ?
C52 C41 C42 117.5(5) . . ?
C39 C41 C42 120.2(5) . . ?
C49 C42 C43 125.0(5) . . ?
C49 C42 C41 118.6(5) . . ?
C43 C42 C41 116.4(5) . . ?
C44 C43 C42 125.8(5) . . ?
C44 C43 C47 119.3(5) . . ?
C42 C43 C47 114.8(5) . . ?
C43 C44 C45 119.7(5) . . ?
C43 C44 C38 118.9(5) . . ?
C45 C44 C38 120.9(5) . . ?
C44 C45 C46 126.3(6) . . ?
C44 C45 H45 116.8 . . ?
C46 C45 H45 116.8 . . ?
C63 C46 C45 124.3(6) . . ?
C63 C46 C64 121.1(6) . . ?
C45 C46 C64 114.6(6) . . ?
C58 C47 C64 123.9(6) . . ?
C58 C47 C43 119.6(5) . . ?
C64 C47 C43 116.3(6) . . ?
C57 C48 C58 124.6(6) . . ?
C57 C48 C49 116.1(5) . . ?
C58 C48 C49 119.3(5) . . ?
C42 C49 C50 121.4(5) . . ?
C42 C49 C48 118.6(5) . . ?
C50 C49 C48 120.0(5) . . ?
C49 C50 C51 119.6(5) . . ?
C49 C50 C55 120.1(5) . . ?
C51 C50 C55 120.3(5) . . ?
C52 C51 C50 120.9(5) . . ?
C52 C51 C53 117.0(5) . . ?
C50 C51 C53 122.1(5) . . ?
C51 C52 C41 121.8(5) . . ?
C51 C52 H52 119.1 . . ?
C41 C52 H52 119.1 . . ?
O3 C53 N1 124.4(6) . . ?
O3 C53 C51 122.0(5) . . ?
N1 C53 C51 113.6(5) . . ?
O2 C54 N1 119.6(6) . . ?
O2 C54 C55 122.1(6) . . ?
N1 C54 C55 118.3(5) . . ?
C56 C55 C50 118.7(5) . . ?
C56 C55 C54 121.7(5) . . ?
C50 C55 C54 119.4(5) . . ?
C57 C56 C55 120.6(6) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C56 C57 C48 123.7(6) . . ?
C56 C57 H57 118.1 . . ?
C48 C57 H57 118.1 . . ?
C47 C58 C48 122.6(6) . . ?
C47 C58 C59 112.5(6) . . ?
C48 C58 C59 124.7(6) . . ?
C60 C59 C58 126.9(7) . . ?
C60 C59 H59 116.6 . . ?
C58 C59 H59 116.6 . . ?
C59 C60 C61 116.7(6) . . ?
C59 C60 H60 121.6 . . ?
C61 C60 H60 121.6 . . ?
C64 C61 C60 122.5(7) . . ?
C64 C61 C62 123.0(6) . . ?
C60 C61 C62 114.5(6) . . ?
O4 C62 N2 120.8(6) . . ?
O4 C62 C61 127.1(7) . . ?
N2 C62 C61 112.1(5) . . ?
O5 C63 C46 121.0(5) . . ?
O5 C63 N2 119.1(6) . . ?
C46 C63 N2 119.9(6) . . ?
C61 C64 C47 117.2(6) . . ?
C61 C64 C46 119.2(6) . . ?
C47 C64 C46 123.6(6) . . ?
Cl3 C65 Cl2 110.9(4) . . ?
Cl3 C65 Cl1 112.3(4) . . ?
Cl2 C65 Cl1 112.6(4) . . ?
Cl3 C65 H65 106.9 . . ?
Cl2 C65 H65 106.9 . . ?
Cl1 C65 H65 106.9 . . ?
Cl6 C66 Cl5 112.9(3) . . ?
Cl6 C66 Cl4 111.8(3) . . ?
Cl5 C66 Cl4 110.5(3) . . ?
Cl6 C66 H66 107.1 . . ?
Cl5 C66 H66 107.1 . . ?
Cl4 C66 H66 107.1 . . ?
Cl8 C67 Cl9 115.1(5) . . ?
Cl8 C67 Cl7 113.9(5) . . ?
Cl9 C67 Cl7 111.5(5) . . ?
Cl8 C67 H67 105.1 . . ?
Cl9 C67 H67 105.1 . . ?
Cl7 C67 H67 105.1 . . ?
Cl12 C68 Cl11 108.8(6) . . ?
Cl12 C68 Cl10 108.1(6) . . ?
Cl11 C68 Cl10 107.9(6) . . ?
Cl12 C68 H68 110.7 . . ?
Cl11 C68 H68 110.7 . . ?
Cl10 C68 H68 110.7 . . ?
Cl15 C69 Cl14 111.2(6) . . ?
Cl15 C69 Cl13 108.9(6) . . ?
Cl14 C69 Cl13 106.6(6) . . ?
Cl15 C69 H69 110.0 . . ?
Cl14 C69 H69 110.0 . . ?
Cl13 C69 H69 110.0 . . ?
Cl16 C70 Cl18 117.5(5) . . ?
Cl16 C70 Cl17 113.3(5) . . ?
Cl18 C70 Cl17 113.6(4) . . ?
Cl16 C70 H70 103.4 . . ?
Cl18 C70 H70 103.4 . . ?
Cl17 C70 H70 103.4 . . ?
Cl21 C71 Cl20 105.8(5) . . ?
Cl21 C71 Cl19 107.1(5) . . ?
Cl20 C71 Cl19 104.1(5) . . ?
Cl21 C71 H71 113.0 . . ?
Cl20 C71 H71 113.0 . . ?
Cl19 C71 H71 113.0 . . ?
Cl23 C72 Cl24 109.3(5) . . ?
Cl23 C72 Cl22 108.5(5) . . ?
Cl24 C72 Cl22 106.8(5) . . ?
Cl23 C72 H72 110.7 . . ?
Cl24 C72 H72 110.7 . . ?
Cl22 C72 H72 110.7 . . ?
N1 C1A C7A 117.0(5) . . ?
N1 C1A C2A 115.3(5) . . ?
C7A C1A C2A 119.7(5) . . ?
N1 C1A H1A 99.5 . . ?
C7A C1A H1A 99.5 . . ?
C2A C1A H1A 99.5 . . ?
C1A C2A C3A 109.2(5) . . ?
C1A C2A H2A1 109.8 . . ?
C3A C2A H2A1 109.8 . . ?
C1A C2A H2A2 109.8 . . ?
C3A C2A H2A2 109.8 . . ?
H2A1 C2A H2A2 108.3 . . ?
C2A C3A C4A 115.4(6) . . ?
C2A C3A H3A1 108.4 . . ?
C4A C3A H3A1 108.4 . . ?
C2A C3A H3A2 108.4 . . ?
C4A C3A H3A2 108.4 . . ?
H3A1 C3A H3A2 107.5 . . ?
C5A C4A C3A 113.6(8) . . ?
C5A C4A H4A1 108.9 . . ?
C3A C4A H4A1 108.9 . . ?
C5A C4A H4A2 108.9 . . ?
C3A C4A H4A2 108.9 . . ?
H4A1 C4A H4A2 107.7 . . ?
C6A C5A C4A 120.5(11) . . ?
C6A C5A H5A1 107.2 . . ?
C4A C5A H5A1 107.2 . . ?
C6A C5A H5A2 107.2 . . ?
C4A C5A H5A2 107.2 . . ?
H5A1 C5A H5A2 106.8 . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C8A C7A C1A 124.2(6) . . ?
C8A C7A H7A1 106.3 . . ?
C1A C7A H7A1 106.3 . . ?
C8A C7A H7A2 106.3 . . ?
C1A C7A H7A2 106.3 . . ?
H7A1 C7A H7A2 106.4 . . ?
C7A C8A C9A 122.0(6) . . ?
C7A C8A H8A1 106.8 . . ?
C9A C8A H8A1 106.8 . . ?
C7A C8A H8A2 106.8 . . ?
C9A C8A H8A2 106.8 . . ?
H8A1 C8A H8A2 106.7 . . ?
C10A C9A C8A 115.8(7) . . ?
C10A C9A H9A1 108.3 . . ?
C8A C9A H9A1 108.3 . . ?
C10A C9A H9A2 108.3 . . ?
C8A C9A H9A2 108.3 . . ?
H9A1 C9A H9A2 107.4 . . ?
C9A C10A C11A 119.4(8) . . ?
C9A C10A H10A 107.5 . . ?
C11A C10A H10A 107.5 . . ?
C9A C10A H10B 107.5 . . ?
C11A C10A H10B 107.5 . . ?
H10A C10A H10B 107.0 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N2 C1B C2B 118.4(6) . . ?
N2 C1B C7B 114.0(6) . . ?
C2B C1B C7B 127.1(6) . . ?
N2 C1B H1B 92.3 . . ?
C2B C1B H1B 92.3 . . ?
C7B C1B H1B 92.3 . . ?
C3B C2B C1B 118.6(6) . . ?
C3B C2B H2B1 107.7 . . ?
C1B C2B H2B1 107.7 . . ?
C3B C2B H2B2 107.7 . . ?
C1B C2B H2B2 107.7 . . ?
H2B1 C2B H2B2 107.1 . . ?
C2B C3B C4B 119.9(7) . . ?
C2B C3B H3B1 107.3 . . ?
C4B C3B H3B1 107.3 . . ?
C2B C3B H3B2 107.3 . . ?
C4B C3B H3B2 107.3 . . ?
H3B1 C3B H3B2 106.9 . . ?
C5B C4B C3B 123.4(9) . . ?
C5B C4B H4B1 106.5 . . ?
C3B C4B H4B1 106.5 . . ?
C5B C4B H4B2 106.5 . . ?
C3B C4B H4B2 106.5 . . ?
H4B1 C4B H4B2 106.5 . . ?
C4B C5B C6B 125.4(10) . . ?
C4B C5B H5B1 106.0 . . ?
C6B C5B H5B1 106.0 . . ?
C4B C5B H5B2 106.0 . . ?
C6B C5B H5B2 106.0 . . ?
H5B1 C5B H5B2 106.3 . . ?
C5B C6B H6B1 109.5 . . ?
C5B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C5B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C8B C7B C1B 119.3(6) . . ?
C8B C7B H7B1 107.5 . . ?
C1B C7B H7B1 107.5 . . ?
C8B C7B H7B2 107.5 . . ?
C1B C7B H7B2 107.5 . . ?
H7B1 C7B H7B2 107.0 . . ?
C7B C8B C9B 123.2(7) . . ?
C7B C8B H8B1 106.5 . . ?
C9B C8B H8B1 106.5 . . ?
C7B C8B H8B2 106.5 . . ?
C9B C8B H8B2 106.5 . . ?
H8B1 C8B H8B2 106.5 . . ?
C10B C9B C8B 123.6(7) . . ?
C10B C9B H9B1 106.4 . . ?
C8B C9B H9B1 106.4 . . ?
C10B C9B H9B2 106.4 . . ?
C8B C9B H9B2 106.4 . . ?
H9B1 C9B H9B2 106.5 . . ?
C9B C10B C11B 124.0(8) . . ?
C9B C10B H10C 106.3 . . ?
C11B C10B H10C 106.3 . . ?
C9B C10B H10D 106.3 . . ?
C11B C10B H10D 106.3 . . ?
H10C C10B H10D 106.4 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N3 C1C C7C 114.1(5) . . ?
N3 C1C C2C 109.9(4) . . ?
C7C C1C C2C 135.5(5) . . ?
N3 C1C H1C 92.4 . . ?
C7C C1C H1C 92.4 . . ?
C2C C1C H1C 92.4 . . ?
C3C C2C C1C 130.3(6) . . ?
C3C C2C H2C1 104.7 . . ?
C1C C2C H2C1 104.7 . . ?
C3C C2C H2C2 104.7 . . ?
C1C C2C H2C2 104.7 . . ?
H2C1 C2C H2C2 105.7 . . ?
C2C C3C C4C 131.0(6) . . ?
C2C C3C H3C1 104.5 . . ?
C4C C3C H3C1 104.5 . . ?
C2C C3C H3C2 104.5 . . ?
C4C C3C H3C2 104.5 . . ?
H3C1 C3C H3C2 105.7 . . ?
C3C C4C C5C 123.1(7) . . ?
C3C C4C H4C1 106.5 . . ?
C5C C4C H4C1 106.5 . . ?
C3C C4C H4C2 106.5 . . ?
C5C C4C H4C2 106.5 . . ?
H4C1 C4C H4C2 106.5 . . ?
C4C C5C C6C 125.2(8) . . ?
C4C C5C H5C1 106.0 . . ?
C6C C5C H5C1 106.0 . . ?
C4C C5C H5C2 106.0 . . ?
C6C C5C H5C2 106.0 . . ?
H5C1 C5C H5C2 106.3 . . ?
C5C C6C H6C1 109.5 . . ?
C5C C6C H6C2 109.5 . . ?
H6C1 C6C H6C2 109.5 . . ?
C5C C6C H6C3 109.5 . . ?
H6C1 C6C H6C3 109.5 . . ?
H6C2 C6C H6C3 109.5 . . ?
C8C C7C C1C 117.2(5) . . ?
C8C C7C H7C1 108.0 . . ?
C1C C7C H7C1 108.0 . . ?
C8C C7C H7C2 108.0 . . ?
C1C C7C H7C2 108.0 . . ?
H7C1 C7C H7C2 107.2 . . ?
C7C C8C C9C 118.0(6) . . ?
C7C C8C H8C1 107.8 . . ?
C9C C8C H8C1 107.8 . . ?
C7C C8C H8C2 107.8 . . ?
C9C C8C H8C2 107.8 . . ?
H8C1 C8C H8C2 107.1 . . ?
C10C C9C C8C 113.0(7) . . ?
C10C C9C H9C1 109.0 . . ?
C8C C9C H9C1 109.0 . . ?
C10C C9C H9C2 109.0 . . ?
C8C C9C H9C2 109.0 . . ?
H9C1 C9C H9C2 107.8 . . ?
C11C C10C C9C 119.9(10) . . ?
C11C C10C H10E 107.4 . . ?
C9C C10C H10E 107.4 . . ?
C11C C10C H10F 107.4 . . ?
C9C C10C H10F 107.4 . . ?
H10E C10C H10F 106.9 . . ?
C10C C11C H11G 109.5 . . ?
C10C C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
C10C C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C2D C1D N4 119.2(6) . . ?
C2D C1D C7D 128.7(6) . . ?
N4 C1D C7D 112.1(5) . . ?
C2D C1D H1D 90.1 . . ?
N4 C1D H1D 90.1 . . ?
C7D C1D H1D 90.1 . . ?
C1D C2D C3D 116.1(6) . . ?
C1D C2D H2D1 108.3 . . ?
C3D C2D H2D1 108.3 . . ?
C1D C2D H2D2 108.3 . . ?
C3D C2D H2D2 108.3 . . ?
H2D1 C2D H2D2 107.4 . . ?
C4D C3D C2D 121.6(7) . . ?
C4D C3D H3D1 106.9 . . ?
C2D C3D H3D1 106.9 . . ?
C4D C3D H3D2 106.9 . . ?
C2D C3D H3D2 106.9 . . ?
H3D1 C3D H3D2 106.7 . . ?
C3D C4D C5D 122.9(7) . . ?
C3D C4D H4D1 106.6 . . ?
C5D C4D H4D1 106.6 . . ?
C3D C4D H4D2 106.6 . . ?
C5D C4D H4D2 106.6 . . ?
H4D1 C4D H4D2 106.6 . . ?
C6D C5D C4D 124.5(8) . . ?
C6D C5D H5D1 106.2 . . ?
C4D C5D H5D1 106.2 . . ?
C6D C5D H5D2 106.2 . . ?
C4D C5D H5D2 106.2 . . ?
H5D1 C5D H5D2 106.4 . . ?
C5D C6D H6D1 109.5 . . ?
C5D C6D H6D2 109.5 . . ?
H6D1 C6D H6D2 109.5 . . ?
C5D C6D H6D3 109.5 . . ?
H6D1 C6D H6D3 109.5 . . ?
H6D2 C6D H6D3 109.5 . . ?
C8D C7D C1D 119.0(7) . . ?
C8D C7D H7D1 107.6 . . ?
C1D C7D H7D1 107.6 . . ?
C8D C7D H7D2 107.6 . . ?
C1D C7D H7D2 107.6 . . ?
H7D1 C7D H7D2 107.0 . . ?
C7D C8D C9D 121.3(7) . . ?
C7D C8D H8D1 107.0 . . ?
C9D C8D H8D1 107.0 . . ?
C7D C8D H8D2 107.0 . . ?
C9D C8D H8D2 107.0 . . ?
H8D1 C8D H8D2 106.7 . . ?
C8D C9D C10D 114.2(8) . . ?
C8D C9D H9D1 108.7 . . ?
C10D C9D H9D1 108.7 . . ?
C8D C9D H9D2 108.7 . . ?
C10D C9D H9D2 108.7 . . ?
H9D1 C9D H9D2 107.6 . . ?
C11D C10D C9D 118.0(10) . . ?
C11D C10D H10G 107.8 . . ?
C9D C10D H10G 107.8 . . ?
C11D C10D H10H 107.8 . . ?
C9D C10D H10H 107.8 . . ?
H10G C10D H10H 107.1 . . ?
C10D C11D H11J 109.5 . . ?
C10D C11D H11K 109.5 . . ?
H11J C11D H11K 109.5 . . ?
C10D C11D H11L 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.897 0.003 0.159 9830.6 658.8
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.129
