# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1996846'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Faculty of Chemistry, Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2020-04-14 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
' C122 H94 K N O13 Zn3, 0.2(C6 H14), 4(C2 H3 N) '
_chemical_formula_sum            'C131.20 H108.80 K N5 O13 Zn3'
_chemical_formula_weight         2198.64

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'
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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.302(4)
_cell_length_b                   15.362(5)
_cell_length_c                   27.872(9)
_cell_angle_alpha                74.68(3)
_cell_angle_beta                 84.79(3)
_cell_angle_gamma                66.28(3)
_cell_volume                     5406(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43615
_cell_measurement_theta_min      2.8888
_cell_measurement_theta_max      36.8013

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.767
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'KUMA KM4 CCD κ-geometry diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60695
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.889
_diffrn_reflns_theta_max         30.067
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             27833
_reflns_number_gt                22907
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;           
The disordered atoms of solvent molecules were refined isotropically.
The below mentioned restrains and constrains were used for the improvement
of their geometric and displacement parameters. EADP constrains were applied 
to atoms of disordered acetonitrile and hexane molecules (N51, N52, C2X1, C1X2,
C2X2, C2X3). The solvents molecules were  restrained  using  DFIX (DFIX 1.54
for atom pairs: C1X1 C1X1_$2 C1X1 C2X1 C2X1 C3X1 C1X2 C1X2_$2 C1X2 C2X2 C2X2 C3X2,
DFIX 2.80 for atom pairs: C1X1 C3X1 C2X1 C1X1_$2 C1X2 C3X2 C2X2 C1X2_$2, 
DFIX 1.44 for atoms C1Y C2Y) and  SAME (SAME N1 > C2S for CH3CN molecules: 
N51 > C2W, N52 > C4W) commands.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0767P)²+0.1918P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27833
_refine_ls_number_parameters     1405
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1171
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.003
_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_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 0.22819(2) 0.53175(2) 0.71526(2) 0.01427(5) Uani 1 1 d . . . . .
Zn2 Zn 0.45161(2) 0.53114(2) 0.67487(2) 0.01512(5) Uani 1 1 d . . . . .
Zn3 Zn 0.43003(2) 0.38146(2) 0.78068(2) 0.01350(5) Uani 1 1 d . . . . .
K1 K 0.39723(3) 0.71556(3) 0.79909(2) 0.02209(8) Uani 1 1 d . . . . .
O01 O 0.36870(8) 0.51114(8) 0.73438(4) 0.0142(2) Uani 1 1 d D . . . .
H01 H 0.3538(15) 0.5559(10) 0.7492(6) 0.021 Uiso 1 1 d D U . . .
O11 O 0.20632(9) 0.60107(9) 0.64347(4) 0.0204(2) Uani 1 1 d . . . . .
O12 O 0.36275(9) 0.58655(10) 0.61636(4) 0.0217(3) Uani 1 1 d . . . . .
C01 C 0.26783(12) 0.61459(12) 0.61020(6) 0.0153(3) Uani 1 1 d . . . . .
C02 C 0.22595(12) 0.66655(12) 0.55567(6) 0.0156(3) Uani 1 1 d . . . . .
C1A C 0.29195(12) 0.59805(13) 0.52321(6) 0.0176(3) Uani 1 1 d . . . . .
C2A C 0.32335(14) 0.63347(14) 0.47610(6) 0.0233(4) Uani 1 1 d . . . . .
H2A H 0.3049 0.7021 0.4633 0.028 Uiso 1 1 calc R U . . .
C3A C 0.38170(15) 0.56902(15) 0.44740(7) 0.0277(4) Uani 1 1 d . . . . .
H3A H 0.4020 0.5943 0.4151 0.033 Uiso 1 1 calc R U . . .
C4A C 0.41007(15) 0.46958(16) 0.46537(7) 0.0294(4) Uani 1 1 d . . . . .
H4A H 0.4506 0.4260 0.4459 0.035 Uiso 1 1 calc R U . . .
C5A C 0.37907(17) 0.43325(15) 0.51218(8) 0.0328(4) Uani 1 1 d . . . . .
H5A H 0.3982 0.3645 0.5248 0.039 Uiso 1 1 calc R U . . .
C6A C 0.32024(15) 0.49689(14) 0.54062(7) 0.0258(4) Uani 1 1 d . . . . .
H6A H 0.2988 0.4712 0.5725 0.031 Uiso 1 1 calc R U . . .
C1B C 0.11263(12) 0.68184(13) 0.55442(6) 0.0196(3) Uani 1 1 d . . . . .
C2B C 0.04201(13) 0.74197(14) 0.58214(7) 0.0240(4) Uani 1 1 d . . . . .
H2B H 0.0642 0.7735 0.6010 0.029 Uiso 1 1 calc R U . . .
C3B C -0.06002(14) 0.75607(17) 0.58238(8) 0.0344(5) Uani 1 1 d . . . . .
H3B H -0.1073 0.7975 0.6012 0.041 Uiso 1 1 calc R U . . .
C4B C -0.09322(16) 0.7099(2) 0.55534(9) 0.0459(6) Uani 1 1 d . . . . .
H4B H -0.1631 0.7192 0.5558 0.055 Uiso 1 1 calc R U . . .
C5B C -0.02475(16) 0.6502(2) 0.52759(8) 0.0422(6) Uani 1 1 d . . . . .
H5B H -0.0475 0.6184 0.5091 0.051 Uiso 1 1 calc R U . . .
C6B C 0.07846(15) 0.63670(17) 0.52679(7) 0.0288(4) Uani 1 1 d . . . . .
H6B H 0.1252 0.5965 0.5073 0.035 Uiso 1 1 calc R U . . .
C1C C 0.23650(12) 0.76702(13) 0.53848(6) 0.0170(3) Uani 1 1 d . . . . .
C2C C 0.16043(13) 0.84808(14) 0.50858(6) 0.0219(3) Uani 1 1 d . . . . .
H2C H 0.1002 0.8423 0.5008 0.026 Uiso 1 1 calc R U . . .
C3C C 0.17106(14) 0.93701(14) 0.49000(7) 0.0246(4) Uani 1 1 d . . . . .
H3C H 0.1185 0.9911 0.4697 0.029 Uiso 1 1 calc R U . . .
C4C C 0.25836(15) 0.94677(14) 0.50118(7) 0.0259(4) Uani 1 1 d . . . . .
H4C H 0.2655 1.0076 0.4890 0.031 Uiso 1 1 calc R U . . .
C5C C 0.33509(14) 0.86684(14) 0.53024(7) 0.0257(4) Uani 1 1 d . . . . .
H5C H 0.3953 0.8730 0.5377 0.031 Uiso 1 1 calc R U . . .
C6C C 0.32489(13) 0.77769(14) 0.54856(7) 0.0223(3) Uani 1 1 d . . . . .
H6C H 0.3785 0.7234 0.5681 0.027 Uiso 1 1 calc R U . . .
O21 O 0.17316(9) 0.44493(9) 0.76546(5) 0.0210(2) Uani 1 1 d . . . . .
O22 O 0.32282(9) 0.33204(9) 0.80097(4) 0.0189(2) Uani 1 1 d . . . . .
C03 C 0.22691(12) 0.36646(12) 0.79577(6) 0.0160(3) Uani 1 1 d . . . . .
C04 C 0.17261(12) 0.30039(12) 0.82634(6) 0.0159(3) Uani 1 1 d . . . . .
C1D C 0.07608(12) 0.35605(13) 0.85229(6) 0.0191(3) Uani 1 1 d . . . . .
C2D C 0.02124(14) 0.30241(15) 0.87977(7) 0.0275(4) Uani 1 1 d . . . . .
H2D H 0.0429 0.2352 0.8800 0.033 Uiso 1 1 calc R U . . .
C3D C -0.06348(16) 0.34445(18) 0.90657(8) 0.0345(5) Uani 1 1 d . . . . .
H3D H -0.1001 0.3067 0.9243 0.041 Uiso 1 1 calc R U . . .
C4D C -0.09496(15) 0.44193(17) 0.90752(8) 0.0344(5) Uani 1 1 d . . . . .
H4D H -0.1531 0.4714 0.9260 0.041 Uiso 1 1 calc R U . . .
C5D C -0.04059(15) 0.49601(16) 0.88125(8) 0.0318(4) Uani 1 1 d . . . . .
H5D H -0.0611 0.5625 0.8822 0.038 Uiso 1 1 calc R U . . .
C6D C 0.04345(13) 0.45397(14) 0.85359(7) 0.0236(4) Uani 1 1 d . . . . .
H6D H 0.0791 0.4923 0.8354 0.028 Uiso 1 1 calc R U . . .
C1E C 0.14906(12) 0.26020(12) 0.78566(6) 0.0161(3) Uani 1 1 d . . . . .
C2E C 0.23005(13) 0.21068(12) 0.75782(6) 0.0192(3) Uani 1 1 d . . . . .
H2E H 0.2982 0.1963 0.7667 0.023 Uiso 1 1 calc R U . . .
C3E C 0.21227(14) 0.18227(13) 0.71744(7) 0.0230(4) Uani 1 1 d . . . . .
H3E H 0.2681 0.1498 0.6986 0.028 Uiso 1 1 calc R U . . .
C4E C 0.11306(15) 0.20106(14) 0.70432(7) 0.0265(4) Uani 1 1 d . . . . .
H4E H 0.1010 0.1810 0.6768 0.032 Uiso 1 1 calc R U . . .
C5E C 0.03232(14) 0.24907(14) 0.73157(7) 0.0249(4) Uani 1 1 d . . . . .
H5E H -0.0355 0.2619 0.7229 0.030 Uiso 1 1 calc R U . . .
C6E C 0.04998(13) 0.27896(13) 0.77189(7) 0.0201(3) Uani 1 1 d . . . . .
H6E H -0.0062 0.3125 0.7902 0.024 Uiso 1 1 calc R U . . .
C1F C 0.24435(12) 0.22098(13) 0.86855(6) 0.0179(3) Uani 1 1 d . . . . .
C2F C 0.26981(14) 0.12141(13) 0.87526(7) 0.0237(4) Uani 1 1 d . . . . .
H2F H 0.2462 0.0994 0.8519 0.028 Uiso 1 1 calc R U . . .
C3F C 0.32979(15) 0.05307(15) 0.91607(8) 0.0303(4) Uani 1 1 d . . . . .
H3F H 0.3469 -0.0150 0.9201 0.036 Uiso 1 1 calc R U . . .
C4F C 0.36435(15) 0.08400(16) 0.95061(7) 0.0309(4) Uani 1 1 d . . . . .
H4F H 0.4050 0.0375 0.9784 0.037 Uiso 1 1 calc R U . . .
C5F C 0.33899(15) 0.18384(16) 0.94425(7) 0.0290(4) Uani 1 1 d . . . . .
H5F H 0.3623 0.2057 0.9678 0.035 Uiso 1 1 calc R U . . .
C6F C 0.28002(14) 0.25135(14) 0.90377(7) 0.0231(4) Uani 1 1 d . . . . .
H6F H 0.2634 0.3193 0.8997 0.028 Uiso 1 1 calc R U . . .
O31 O 0.55545(9) 0.39573(9) 0.67729(4) 0.0188(2) Uani 1 1 d . . . . .
O32 O 0.54340(8) 0.29424(9) 0.74940(4) 0.0173(2) Uani 1 1 d . . . . .
C05 C 0.59268(12) 0.32100(12) 0.71237(6) 0.0146(3) Uani 1 1 d . . . . .
C06 C 0.70686(12) 0.25068(12) 0.71096(6) 0.0149(3) Uani 1 1 d . . . . .
C1G C 0.69829(12) 0.16326(12) 0.69707(6) 0.0167(3) Uani 1 1 d . . . . .
C2G C 0.67868(13) 0.17074(14) 0.64761(7) 0.0211(3) Uani 1 1 d . . . . .
H2G H 0.6733 0.2286 0.6229 0.025 Uiso 1 1 calc R U . . .
C3G C 0.66686(14) 0.09494(15) 0.63390(8) 0.0274(4) Uani 1 1 d . . . . .
H3G H 0.6548 0.1007 0.6000 0.033 Uiso 1 1 calc R U . . .
C4G C 0.67269(14) 0.01096(15) 0.66985(8) 0.0305(4) Uani 1 1 d . . . . .
H4G H 0.6657 -0.0414 0.6606 0.037 Uiso 1 1 calc R U . . .
C5G C 0.68873(15) 0.00371(14) 0.71916(8) 0.0285(4) Uani 1 1 d . . . . .
H5G H 0.6913 -0.0532 0.7439 0.034 Uiso 1 1 calc R U . . .
C6G C 0.70122(13) 0.07958(13) 0.73269(7) 0.0222(3) Uani 1 1 d . . . . .
H6G H 0.7119 0.0740 0.7667 0.027 Uiso 1 1 calc R U . . .
C1H C 0.76859(12) 0.29857(13) 0.67287(6) 0.0163(3) Uani 1 1 d . . . . .
C2H C 0.75566(12) 0.39514(13) 0.66895(6) 0.0199(3) Uani 1 1 d . . . . .
H2H H 0.7073 0.4320 0.6893 0.024 Uiso 1 1 calc R U . . .
C3H C 0.81274(13) 0.43806(14) 0.63563(7) 0.0241(4) Uani 1 1 d . . . . .
H3H H 0.8028 0.5040 0.6333 0.029 Uiso 1 1 calc R U . . .
C4H C 0.88371(14) 0.38543(15) 0.60599(7) 0.0260(4) Uani 1 1 d . . . . .
H4H H 0.9209 0.4156 0.5825 0.031 Uiso 1 1 calc R U . . .
C5H C 0.90020(14) 0.28826(15) 0.61083(7) 0.0255(4) Uani 1 1 d . . . . .
H5H H 0.9499 0.2512 0.5910 0.031 Uiso 1 1 calc R U . . .
C6H C 0.84395(13) 0.24457(14) 0.64476(6) 0.0213(3) Uani 1 1 d . . . . .
H6H H 0.8573 0.1773 0.6487 0.026 Uiso 1 1 calc R U . . .
C1I C 0.75848(12) 0.22457(12) 0.76203(6) 0.0156(3) Uani 1 1 d . . . . .
C2I C 0.72318(13) 0.28806(13) 0.79341(6) 0.0208(3) Uani 1 1 d . . . . .
H2I H 0.6643 0.3472 0.7839 0.025 Uiso 1 1 calc R U . . .
C3I C 0.77262(14) 0.26644(15) 0.83830(7) 0.0250(4) Uani 1 1 d . . . . .
H3I H 0.7473 0.3106 0.8592 0.030 Uiso 1 1 calc R U . . .
C4I C 0.85896(14) 0.18057(15) 0.85275(7) 0.0268(4) Uani 1 1 d . . . . .
H4I H 0.8917 0.1646 0.8839 0.032 Uiso 1 1 calc R U . . .
C5I C 0.89675(14) 0.11839(14) 0.82123(7) 0.0241(4) Uani 1 1 d . . . . .
H5I H 0.9567 0.0602 0.8305 0.029 Uiso 1 1 calc R U . . .
C6I C 0.84742(13) 0.14063(13) 0.77618(6) 0.0201(3) Uani 1 1 d . . . . .
H6I H 0.8748 0.0979 0.7547 0.024 Uiso 1 1 calc R U . . .
O41 O 0.13510(9) 0.65179(9) 0.73554(4) 0.0183(2) Uani 1 1 d . . . . .
O42 O 0.25226(9) 0.66352(9) 0.77804(4) 0.0192(2) Uani 1 1 d . . . . .
C07 C 0.16485(12) 0.69500(12) 0.76004(6) 0.0148(3) Uani 1 1 d . . . . .
C08 C 0.08467(12) 0.79879(12) 0.76373(6) 0.0143(3) Uani 1 1 d . . . . .
C1J C 0.06532(12) 0.86057(12) 0.70943(6) 0.0154(3) Uani 1 1 d . . . . .
C2J C -0.03226(13) 0.91924(13) 0.68940(6) 0.0193(3) Uani 1 1 d . . . . .
H2J H -0.0902 0.9210 0.7093 0.023 Uiso 1 1 calc R U . . .
C3J C -0.04566(13) 0.97548(13) 0.64024(7) 0.0219(3) Uani 1 1 d . . . . .
H3J H -0.1127 1.0150 0.6269 0.026 Uiso 1 1 calc R U . . .
C4J C 0.03796(14) 0.97398(14) 0.61090(6) 0.0230(4) Uani 1 1 d . . . . .
H4J H 0.0286 1.0131 0.5776 0.028 Uiso 1 1 calc R U . . .
C5J C 0.13596(13) 0.91482(14) 0.63042(6) 0.0223(3) Uani 1 1 d . . . . .
H5J H 0.1937 0.9130 0.6103 0.027 Uiso 1 1 calc R U . . .
C6J C 0.14954(12) 0.85867(13) 0.67906(6) 0.0187(3) Uani 1 1 d . . . . .
H6J H 0.2167 0.8184 0.6920 0.022 Uiso 1 1 calc R U . . .
C1K C 0.12985(12) 0.84203(12) 0.79498(6) 0.0154(3) Uani 1 1 d . . . . .
C2K C 0.16159(13) 0.78948(13) 0.84410(6) 0.0191(3) Uani 1 1 d . . . . .
H2K H 0.1591 0.7266 0.8564 0.023 Uiso 1 1 calc R U . . .
C3K C 0.19637(14) 0.82757(14) 0.87503(7) 0.0225(3) Uani 1 1 d . . . . .
H3K H 0.2182 0.7905 0.9081 0.027 Uiso 1 1 calc R U . . .
C4K C 0.19957(14) 0.92004(14) 0.85787(7) 0.0233(4) Uani 1 1 d . . . . .
H4K H 0.2236 0.9462 0.8790 0.028 Uiso 1 1 calc R U . . .
C5K C 0.16738(14) 0.97340(13) 0.80971(7) 0.0228(4) Uani 1 1 d . . . . .
H5K H 0.1688 1.0368 0.7978 0.027 Uiso 1 1 calc R U . . .
C6K C 0.13279(12) 0.93446(13) 0.77852(6) 0.0178(3) Uani 1 1 d . . . . .
H6K H 0.1109 0.9718 0.7455 0.021 Uiso 1 1 calc R U . . .
C1L C -0.01567(12) 0.79473(12) 0.78838(6) 0.0165(3) Uani 1 1 d . . . . .
C2L C -0.07002(13) 0.85931(14) 0.81758(7) 0.0235(4) Uani 1 1 d . . . . .
H2L H -0.0439 0.9041 0.8227 0.028 Uiso 1 1 calc R U . . .
C3L C -0.16192(14) 0.85984(15) 0.83950(7) 0.0262(4) Uani 1 1 d . . . . .
H3L H -0.1975 0.9048 0.8591 0.031 Uiso 1 1 calc R U . . .
C4L C -0.20116(13) 0.79521(14) 0.83270(7) 0.0253(4) Uani 1 1 d . . . . .
H4L H -0.2628 0.7942 0.8482 0.030 Uiso 1 1 calc R U . . .
C5L C -0.14978(14) 0.73220(15) 0.80306(8) 0.0287(4) Uani 1 1 d . . . . .
H5L H -0.1771 0.6884 0.7977 0.034 Uiso 1 1 calc R U . . .
C6L C -0.05813(13) 0.73182(14) 0.78087(7) 0.0252(4) Uani 1 1 d . . . . .
H6L H -0.0242 0.6881 0.7604 0.030 Uiso 1 1 calc R U . . .
O51 O 0.54729(9) 0.59621(9) 0.66101(5) 0.0248(3) Uani 1 1 d . . . . .
O52 O 0.43364(10) 0.67982(10) 0.70808(5) 0.0257(3) Uani 1 1 d . . . . .
C09 C 0.51270(12) 0.66496(12) 0.68328(6) 0.0187(3) Uani 1 1 d . . . . .
C10 C 0.57546(12) 0.72961(12) 0.67862(6) 0.0163(3) Uani 1 1 d . . . . .
C1M C 0.68392(12) 0.66107(12) 0.69950(6) 0.0166(3) Uani 1 1 d . . . . .
C2M C 0.76815(12) 0.68184(13) 0.68025(6) 0.0194(3) Uani 1 1 d . . . . .
H2M H 0.7590 0.7370 0.6529 0.023 Uiso 1 1 calc R U . . .
C3M C 0.86570(13) 0.62279(14) 0.70056(7) 0.0227(4) Uani 1 1 d . . . . .
H3M H 0.9225 0.6374 0.6868 0.027 Uiso 1 1 calc R U . . .
C4M C 0.87997(13) 0.54284(14) 0.74086(7) 0.0242(4) Uani 1 1 d . . . . .
H4M H 0.9464 0.5026 0.7547 0.029 Uiso 1 1 calc R U . . .
C5M C 0.79651(13) 0.52196(13) 0.76080(7) 0.0224(4) Uani 1 1 d . . . . .
H5M H 0.8059 0.4672 0.7884 0.027 Uiso 1 1 calc R U . . .
C6M C 0.69886(13) 0.58114(13) 0.74041(6) 0.0192(3) Uani 1 1 d . . . . .
H6M H 0.6421 0.5669 0.7545 0.023 Uiso 1 1 calc R U . . .
C1N C 0.58139(12) 0.78103(13) 0.62344(6) 0.0183(3) Uani 1 1 d . . . . .
C2N C 0.55821(12) 0.88151(13) 0.60842(7) 0.0204(3) Uani 1 1 d . . . . .
H2N H 0.5328 0.9201 0.6319 0.024 Uiso 1 1 calc R U . . .
C3N C 0.57184(14) 0.92619(15) 0.55935(7) 0.0271(4) Uani 1 1 d . . . . .
H3N H 0.5562 0.9947 0.5498 0.033 Uiso 1 1 calc R U . . .
C4N C 0.60803(14) 0.87127(16) 0.52452(7) 0.0287(4) Uani 1 1 d . . . . .
H4N H 0.6173 0.9017 0.4911 0.034 Uiso 1 1 calc R U . . .
C5N C 0.63058(14) 0.77145(15) 0.53894(7) 0.0269(4) Uani 1 1 d . . . . .
H5N H 0.6548 0.7334 0.5151 0.032 Uiso 1 1 calc R U . . .
C6N C 0.61805(13) 0.72655(14) 0.58787(7) 0.0233(4) Uani 1 1 d . . . . .
H6N H 0.6346 0.6579 0.5973 0.028 Uiso 1 1 calc R U . . .
C1O C 0.52238(12) 0.80531(12) 0.70932(6) 0.0178(3) Uani 1 1 d . . . . .
C2O C 0.41978(13) 0.86918(13) 0.69880(7) 0.0220(3) Uani 1 1 d . . . . .
H2O H 0.3851 0.8660 0.6722 0.026 Uiso 1 1 calc R U . . .
C3O C 0.36835(14) 0.93648(14) 0.72625(8) 0.0273(4) Uani 1 1 d . . . . .
H3O H 0.2988 0.9787 0.7186 0.033 Uiso 1 1 calc R U . . .
C4O C 0.41813(15) 0.94278(14) 0.76528(8) 0.0291(4) Uani 1 1 d . . . . .
H4O H 0.3823 0.9883 0.7846 0.035 Uiso 1 1 calc R U . . .
C5O C 0.51979(15) 0.88225(14) 0.77555(7) 0.0262(4) Uani 1 1 d . . . . .
H5O H 0.5546 0.8873 0.8015 0.031 Uiso 1 1 calc R U . . .
C6O C 0.57173(13) 0.81346(13) 0.74788(7) 0.0213(3) Uani 1 1 d . . . . .
H6O H 0.6415 0.7718 0.7554 0.026 Uiso 1 1 calc R U . . .
O61 O 0.47625(9) 0.37295(9) 0.84521(4) 0.0204(2) Uani 1 1 d . . . . .
O62 O 0.49195(10) 0.51486(10) 0.81332(4) 0.0238(3) Uani 1 1 d . . . . .
C11 C 0.48871(12) 0.44879(12) 0.84895(6) 0.0162(3) Uani 1 1 d . . . . .
C12 C 0.49296(12) 0.45658(12) 0.90380(6) 0.0154(3) Uani 1 1 d . . . . .
C1P C 0.57798(12) 0.36316(13) 0.93390(6) 0.0176(3) Uani 1 1 d . . . . .
C2P C 0.65746(13) 0.36719(15) 0.95765(6) 0.0220(4) Uani 1 1 d . . . . .
H2P H 0.6597 0.4290 0.9557 0.026 Uiso 1 1 calc R U . . .
C3P C 0.73374(14) 0.28117(16) 0.98423(7) 0.0298(4) Uani 1 1 d . . . . .
H3P H 0.7880 0.2850 0.9997 0.036 Uiso 1 1 calc R U . . .
C4P C 0.73085(15) 0.19074(16) 0.98819(7) 0.0339(5) Uani 1 1 d . . . . .
H4P H 0.7832 0.1324 1.0060 0.041 Uiso 1 1 calc R U . . .
C5P C 0.65080(17) 0.18588(15) 0.96596(7) 0.0329(4) Uani 1 1 d . . . . .
H5P H 0.6477 0.1240 0.9690 0.039 Uiso 1 1 calc R U . . .
C6P C 0.57501(15) 0.27103(14) 0.93918(7) 0.0247(4) Uani 1 1 d . . . . .
H6P H 0.5204 0.2667 0.9242 0.030 Uiso 1 1 calc R U . . .
C1Q C 0.51086(12) 0.54975(13) 0.90132(6) 0.0175(3) Uani 1 1 d . . . . .
C2Q C 0.44373(13) 0.62532(13) 0.92120(6) 0.0197(3) Uani 1 1 d . . . . .
H2Q H 0.3846 0.6195 0.9376 0.024 Uiso 1 1 calc R U . . .
C3Q C 0.46163(14) 0.71015(14) 0.91746(7) 0.0233(4) Uani 1 1 d . . . . .
H3Q H 0.4145 0.7611 0.9313 0.028 Uiso 1 1 calc R U . . .
C4Q C 0.54728(15) 0.72008(14) 0.89385(7) 0.0261(4) Uani 1 1 d . . . . .
H4Q H 0.5594 0.7775 0.8914 0.031 Uiso 1 1 calc R U . . .
C5Q C 0.61562(14) 0.64487(15) 0.87367(7) 0.0253(4) Uani 1 1 d . . . . .
H5Q H 0.6748 0.6511 0.8575 0.030 Uiso 1 1 calc R U . . .
C6Q C 0.59807(13) 0.56099(14) 0.87696(6) 0.0212(3) Uani 1 1 d . . . . .
H6Q H 0.6450 0.5106 0.8627 0.025 Uiso 1 1 calc R U . . .
C1R C 0.38705(12) 0.46534(12) 0.92535(6) 0.0167(3) Uani 1 1 d . . . . .
C2R C 0.37590(13) 0.42437(14) 0.97509(6) 0.0213(3) Uani 1 1 d . . . . .
H2R H 0.4346 0.3889 0.9963 0.026 Uiso 1 1 calc R U . . .
C3R C 0.27969(14) 0.43454(16) 0.99453(7) 0.0279(4) Uani 1 1 d . . . . .
H3R H 0.2735 0.4052 1.0286 0.034 Uiso 1 1 calc R U . . .
C4R C 0.19308(14) 0.48729(15) 0.96432(7) 0.0279(4) Uani 1 1 d . . . . .
H4R H 0.1275 0.4943 0.9775 0.034 Uiso 1 1 calc R U . . .
C5R C 0.20333(13) 0.52960(14) 0.91476(7) 0.0238(4) Uani 1 1 d . . . . .
H5R H 0.1443 0.5665 0.8939 0.029 Uiso 1 1 calc R U . . .
C6R C 0.29917(12) 0.51859(13) 0.89525(6) 0.0195(3) Uani 1 1 d . . . . .
H6R H 0.3051 0.5475 0.8611 0.023 Uiso 1 1 calc R U . . .
N1 N 0.31096(12) 0.39508(12) 0.68452(6) 0.0239(3) Uani 1 1 d D . . . .
C1S C 0.35709(14) 0.33208(14) 0.66734(7) 0.0254(4) Uani 1 1 d D . . . .
C2S C 0.41628(18) 0.25220(19) 0.64446(11) 0.0468(6) Uani 1 1 d D . . . .
H2S1 H 0.3699 0.2345 0.6289 0.070 Uiso 1 1 calc R U . . .
H2S2 H 0.4586 0.1952 0.6699 0.070 Uiso 1 1 calc R U . . .
H2S3 H 0.4603 0.2730 0.6191 0.070 Uiso 1 1 calc R U . . .
N2 N 0.3993(2) 1.06002(18) 0.10662(14) 0.0885(11) Uani 1 1 d . . . . .
C1T C 0.42400(18) 0.97899(18) 0.12542(10) 0.0452(6) Uani 1 1 d . . . . .
C2T C 0.4552(2) 0.87587(18) 0.14906(10) 0.0475(6) Uani 1 1 d . . . . .
H2T1 H 0.4093 0.8511 0.1384 0.071 Uiso 1 1 calc R U . . .
H2T2 H 0.4523 0.8663 0.1853 0.071 Uiso 1 1 calc R U . . .
H2T3 H 0.5252 0.8401 0.1396 0.071 Uiso 1 1 calc R U . . .
N3 N 0.83107(16) 0.64618(15) 0.41568(8) 0.0412(4) Uani 1 1 d . . . . .
C1U C 0.87455(15) 0.59964(16) 0.38881(8) 0.0304(4) Uani 1 1 d . . . . .
C2U C 0.93012(15) 0.53980(16) 0.35461(8) 0.0322(4) Uani 1 1 d . . . . .
H2U1 H 0.9220 0.4771 0.3643 0.048 Uiso 1 1 calc R U . . .
H2U2 H 1.0027 0.5275 0.3558 0.048 Uiso 1 1 calc R U . . .
H2U3 H 0.9030 0.5745 0.3207 0.048 Uiso 1 1 calc R U . . .
N4 N 0.6489(2) 0.90951(18) 0.38947(9) 0.0608(7) Uani 1 1 d . . . . .
C1V C 0.7278(2) 0.88556(18) 0.40663(9) 0.0429(5) Uani 1 1 d . . . . .
C2V C 0.8265(2) 0.8549(2) 0.42860(11) 0.0516(6) Uani 1 1 d . . . . .
H2V1 H 0.8183 0.8716 0.4608 0.077 Uiso 1 1 calc R U . . .
H2V2 H 0.8656 0.8885 0.4065 0.077 Uiso 1 1 calc R U . . .
H2V3 H 0.8630 0.7838 0.4336 0.077 Uiso 1 1 calc R U . . .
N51 N 0.0467(5) 0.7288(5) 0.9530(3) 0.0653(16) Uiso 0.4 1 d D . P A 1
C1W C -0.0324(4) 0.7397(5) 0.9639(2) 0.0289(11) Uiso 0.4 1 d D . P A 1
C2W C -0.1009(6) 0.7046(7) 0.9730(3) 0.064(2) Uiso 0.4 1 d D . P A 1
H2W1 H -0.1643 0.7538 0.9819 0.095 Uiso 0.4 1 calc R U P A 1
H2W2 H -0.1131 0.6873 0.9434 0.095 Uiso 0.4 1 calc R U P A 1
H2W3 H -0.0780 0.6458 1.0007 0.095 Uiso 0.4 1 calc R U P A 1
N52 N 0.0349(9) 0.7682(11) 0.9560(6) 0.0653(16) Uiso 0.2 1 d D . P B 2
C3W C -0.0407(6) 0.7731(8) 0.9688(3) 0.0181(17) Uiso 0.2 1 d D . P B 2
C4W C -0.1317(8) 0.7538(10) 0.9812(5) 0.040(3) Uiso 0.2 1 d D . P B 2
H4W1 H -0.1817 0.8058 0.9953 0.060 Uiso 0.2 1 calc R U P B 2
H4W2 H -0.1607 0.7520 0.9511 0.060 Uiso 0.2 1 calc R U P B 2
H4W3 H -0.1145 0.6903 1.0056 0.060 Uiso 0.2 1 calc R U P B 2
C1X1 C -0.0186(12) 0.9573(8) 1.0091(4) 0.052(2) Uiso 0.2 1 d D . P C 3
H1X1 H 0.0248 0.9139 1.0388 0.062 Uiso 0.2 1 calc R U P C 3
H1X2 H -0.0880 0.9879 1.0219 0.062 Uiso 0.2 1 calc R U P C 3
C2X1 C -0.0268(10) 0.8884(9) 0.9815(5) 0.052(2) Uiso 0.2 1 d D . P C 3
H2X1 H 0.0409 0.8330 0.9877 0.062 Uiso 0.2 1 calc R U P C 3
H2X2 H -0.0264 0.9234 0.9462 0.062 Uiso 0.2 1 calc R U P C 3
C3X1 C -0.0989(17) 0.8382(16) 0.9810(8) 0.087(7) Uiso 0.2 1 d D . P C 3
H3X1 H -0.0758 0.7982 0.9567 0.130 Uiso 0.2 1 calc R U P C 3
H3X2 H -0.0995 0.7959 1.0142 0.130 Uiso 0.2 1 calc R U P C 3
H3X3 H -0.1680 0.8879 0.9719 0.130 Uiso 0.2 1 calc R U P C 3
C1X2 C -0.0070(14) 0.9870(15) 0.9763(4) 0.082(3) Uiso 0.2 1 d D . P D 4
H1X3 H 0.0613 0.9384 0.9709 0.099 Uiso 0.2 1 calc R U P D 4
H1X4 H -0.0163 1.0473 0.9497 0.099 Uiso 0.2 1 calc R U P D 4
C2X2 C -0.0821(14) 0.9486(13) 0.9612(6) 0.082(3) Uiso 0.2 1 d D . P D 4
H2X3 H -0.0615 0.9369 0.9278 0.099 Uiso 0.2 1 calc R U P D 4
H2X4 H -0.1500 1.0037 0.9568 0.099 Uiso 0.2 1 calc R U P D 4
C3X2 C -0.0991(18) 0.8547(15) 0.9934(9) 0.082(3) Uiso 0.2 1 d D . P D 4
H3X4 H -0.1498 0.8443 0.9767 0.123 Uiso 0.2 1 calc R U P D 4
H3X5 H -0.0344 0.7971 0.9971 0.123 Uiso 0.2 1 calc R U P D 4
H3X6 H -0.1237 0.8645 1.0263 0.123 Uiso 0.2 1 calc R U P D 4
N6 N -0.0430(7) 0.9301(7) 1.0095(4) 0.093(3) Uiso 0.4 1 d . . P E -5
C1Y C -0.0372(9) 0.9614(8) 1.0369(5) 0.097(3) Uiso 0.4 1 d D . P E -5
C2Y C 0.0068(9) 1.0330(8) 1.0403(5) 0.095(3) Uiso 0.4 1 d D . P E -5
H2Y1 H -0.0035 1.0442 1.0737 0.143 Uiso 0.4 1 calc R U P E -5
H2Y2 H 0.0801 1.0065 1.0335 0.143 Uiso 0.4 1 calc R U P E -5
H2Y3 H -0.0273 1.0953 1.0157 0.143 Uiso 0.4 1 calc R U P E -5


_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 O41 1.9827(14) . ?
Zn1 O11 1.9888(14) . ?
Zn1 O21 2.0036(14) . ?
Zn1 O01 2.0041(12) . ?
Zn1 N1 2.3045(19) . ?
Zn2 O12 1.9421(14) . ?
Zn2 O51 1.9548(13) . ?
Zn2 O01 1.9794(13) . ?
Zn2 O31 1.9990(15) . ?
Zn3 O61 1.9266(13) . ?
Zn3 O32 1.9484(14) . ?
Zn3 O22 1.9493(12) . ?
Zn3 O01 1.9608(15) . ?
K1 O42 2.6616(13) . ?
K1 O52 2.6969(16) . ?
K1 O62 2.7549(18) . ?
K1 C2O 3.233(2) . ?
K1 C1O 3.273(2) . ?
K1 C1Q 3.305(2) . ?
K1 C2Q 3.335(2) . ?
K1 C2K 3.336(2) . ?
K1 C3O 3.346(2) . ?
K1 C6Q 3.394(2) . ?
K1 C6O 3.430(2) . ?
K1 C3Q 3.476(2) . ?
O01 H01 0.8398(11) . ?
O11 C01 1.255(2) . ?
O12 C01 1.2613(19) . ?
C01 C02 1.564(2) . ?
C02 C1A 1.538(2) . ?
C02 C1B 1.544(2) . ?
C02 C1C 1.555(2) . ?
C1A C2A 1.391(2) . ?
C1A C6A 1.395(3) . ?
C2A C3A 1.396(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.372(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.386(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.385(3) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1B C6B 1.391(3) . ?
C1B C2B 1.398(3) . ?
C2B C3B 1.386(2) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.384(3) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.383(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.404(3) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C1C C2C 1.398(3) . ?
C1C C6C 1.400(2) . ?
C2C C3C 1.391(3) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.387(3) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.385(3) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.391(3) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
O21 C03 1.262(2) . ?
O22 C03 1.263(2) . ?
C03 C04 1.554(2) . ?
C04 C1D 1.535(2) . ?
C04 C1F 1.542(2) . ?
C04 C1E 1.545(2) . ?
C1D C6D 1.394(3) . ?
C1D C2D 1.399(2) . ?
C2D C3D 1.380(3) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.387(3) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.388(3) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.388(3) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C1E C6E 1.396(2) . ?
C1E C2E 1.401(2) . ?
C2E C3E 1.387(2) . ?
C2E H2E 0.9500 . ?
C3E C4E 1.393(3) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.381(3) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.398(3) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C1F C2F 1.386(3) . ?
C1F C6F 1.402(2) . ?
C2F C3F 1.398(3) . ?
C2F H2F 0.9500 . ?
C3F C4F 1.384(3) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.391(3) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.382(3) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
O31 C05 1.252(2) . ?
O32 C05 1.268(2) . ?
C05 C06 1.558(2) . ?
C06 C1I 1.544(2) . ?
C06 C1G 1.544(2) . ?
C06 C1H 1.545(2) . ?
C1G C6G 1.389(2) . ?
C1G C2G 1.397(2) . ?
C2G C3G 1.391(3) . ?
C2G H2G 0.9500 . ?
C3G C4G 1.386(3) . ?
C3G H3G 0.9500 . ?
C4G C5G 1.382(3) . ?
C4G H4G 0.9500 . ?
C5G C6G 1.394(2) . ?
C5G H5G 0.9500 . ?
C6G H6G 0.9500 . ?
C1H C6H 1.391(2) . ?
C1H C2H 1.394(2) . ?
C2H C3H 1.391(2) . ?
C2H H2H 0.9500 . ?
C3H C4H 1.381(3) . ?
C3H H3H 0.9500 . ?
C4H C5H 1.385(3) . ?
C4H H4H 0.9500 . ?
C5H C6H 1.398(2) . ?
C5H H5H 0.9500 . ?
C6H H6H 0.9500 . ?
C1I C6I 1.392(2) . ?
C1I C2I 1.395(2) . ?
C2I C3I 1.388(2) . ?
C2I H2I 0.9500 . ?
C3I C4I 1.388(3) . ?
C3I H3I 0.9500 . ?
C4I C5I 1.385(3) . ?
C4I H4I 0.9500 . ?
C5I C6I 1.390(2) . ?
C5I H5I 0.9500 . ?
C6I H6I 0.9500 . ?
O41 C07 1.2680(19) . ?
O42 C07 1.2441(19) . ?
C07 C08 1.569(2) . ?
C08 C1K 1.540(2) . ?
C08 C1J 1.541(2) . ?
C08 C1L 1.551(2) . ?
C1J C2J 1.391(2) . ?
C1J C6J 1.403(2) . ?
C2J C3J 1.396(2) . ?
C2J H2J 0.9500 . ?
C3J C4J 1.382(3) . ?
C3J H3J 0.9500 . ?
C4J C5J 1.392(3) . ?
C4J H4J 0.9500 . ?
C5J C6J 1.384(2) . ?
C5J H5J 0.9500 . ?
C6J H6J 0.9500 . ?
C1K C6K 1.389(2) . ?
C1K C2K 1.402(2) . ?
C2K C3K 1.383(2) . ?
C2K H2K 0.9500 . ?
C3K C4K 1.392(3) . ?
C3K H3K 0.9500 . ?
C4K C5K 1.383(3) . ?
C4K H4K 0.9500 . ?
C5K C6K 1.396(2) . ?
C5K H5K 0.9500 . ?
C6K H6K 0.9500 . ?
C1L C2L 1.394(2) . ?
C1L C6L 1.396(2) . ?
C2L C3L 1.396(2) . ?
C2L H2L 0.9500 . ?
C3L C4L 1.380(3) . ?
C3L H3L 0.9500 . ?
C4L C5L 1.378(3) . ?
C4L H4L 0.9500 . ?
C5L C6L 1.396(2) . ?
C5L H5L 0.9500 . ?
C6L H6L 0.9500 . ?
O51 C09 1.271(2) . ?
O52 C09 1.242(2) . ?
C09 C10 1.561(2) . ?
C10 C1O 1.536(2) . ?
C10 C1M 1.543(2) . ?
C10 C1N 1.544(2) . ?
C1M C2M 1.394(2) . ?
C1M C6M 1.395(2) . ?
C2M C3M 1.394(2) . ?
C2M H2M 0.9500 . ?
C3M C4M 1.387(3) . ?
C3M H3M 0.9500 . ?
C4M C5M 1.389(3) . ?
C4M H4M 0.9500 . ?
C5M C6M 1.396(2) . ?
C5M H5M 0.9500 . ?
C6M H6M 0.9500 . ?
C1N C2N 1.393(2) . ?
C1N C6N 1.396(3) . ?
C2N C3N 1.394(3) . ?
C2N H2N 0.9500 . ?
C3N C4N 1.383(3) . ?
C3N H3N 0.9500 . ?
C4N C5N 1.385(3) . ?
C4N H4N 0.9500 . ?
C5N C6N 1.388(3) . ?
C5N H5N 0.9500 . ?
C6N H6N 0.9500 . ?
C1O C6O 1.396(2) . ?
C1O C2O 1.403(2) . ?
C2O C3O 1.378(3) . ?
C2O H2O 0.9500 . ?
C3O C4O 1.397(3) . ?
C3O H3O 0.9500 . ?
C4O C5O 1.381(3) . ?
C4O H4O 0.9500 . ?
C5O C6O 1.399(3) . ?
C5O H5O 0.9500 . ?
C6O H6O 0.9500 . ?
O61 C11 1.278(2) . ?
O62 C11 1.231(2) . ?
C11 C12 1.573(2) . ?
C12 C1Q 1.536(2) . ?
C12 C1R 1.545(2) . ?
C12 C1P 1.545(2) . ?
C1P C2P 1.396(2) . ?
C1P C6P 1.401(3) . ?
C2P C3P 1.398(3) . ?
C2P H2P 0.9500 . ?
C3P C4P 1.381(3) . ?
C3P H3P 0.9500 . ?
C4P C5P 1.386(3) . ?
C4P H4P 0.9500 . ?
C5P C6P 1.390(3) . ?
C5P H5P 0.9500 . ?
C6P H6P 0.9500 . ?
C1Q C2Q 1.387(3) . ?
C1Q C6Q 1.416(2) . ?
C2Q C3Q 1.402(2) . ?
C2Q H2Q 0.9500 . ?
C3Q C4Q 1.381(3) . ?
C3Q H3Q 0.9500 . ?
C4Q C5Q 1.393(3) . ?
C4Q H4Q 0.9500 . ?
C5Q C6Q 1.388(3) . ?
C5Q H5Q 0.9500 . ?
C6Q H6Q 0.9500 . ?
C1R C2R 1.387(2) . ?
C1R C6R 1.398(2) . ?
C2R C3R 1.396(2) . ?
C2R H2R 0.9500 . ?
C3R C4R 1.386(3) . ?
C3R H3R 0.9500 . ?
C4R C5R 1.385(3) . ?
C4R H4R 0.9500 . ?
C5R C6R 1.389(2) . ?
C5R H5R 0.9500 . ?
C6R H6R 0.9500 . ?
N1 C1S 1.129(3) . ?
C1S C2S 1.452(3) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2 C1T 1.133(3) . ?
C1T C2T 1.441(3) . ?
C2T H2T1 0.9800 . ?
C2T H2T2 0.9800 . ?
C2T H2T3 0.9800 . ?
N3 C1U 1.140(3) . ?
C1U C2U 1.457(3) . ?
C2U H2U1 0.9800 . ?
C2U H2U2 0.9800 . ?
C2U H2U3 0.9800 . ?
N4 C1V 1.143(4) . ?
C1V C2V 1.435(4) . ?
C2V H2V1 0.9800 . ?
C2V H2V2 0.9800 . ?
C2V H2V3 0.9800 . ?
N51 C1W 1.100(7) . ?
C1W C2W 1.274(8) . ?
C2W H2W1 0.9800 . ?
C2W H2W2 0.9800 . ?
C2W H2W3 0.9800 . ?
N52 C3W 1.086(11) . ?
C3W C4W 1.441(11) . ?
C4W H4W1 0.9800 . ?
C4W H4W2 0.9800 . ?
C4W H4W3 0.9800 . ?
C1X1 C2X1 1.509(9) . ?
C1X1 C1X1 1.555(9) 2_577 ?
C1X1 H1X1 0.9900 . ?
C1X1 H1X2 0.9900 . ?
C2X1 C3X1 1.520(9) . ?
C2X1 H2X1 0.9900 . ?
C2X1 H2X2 0.9900 . ?
C3X1 H3X1 0.9800 . ?
C3X1 H3X2 0.9800 . ?
C3X1 H3X3 0.9800 . ?
C1X2 C1X2 1.528(10) 2_577 ?
C1X2 C2X2 1.550(9) . ?
C1X2 H1X3 0.9900 . ?
C1X2 H1X4 0.9900 . ?
C2X2 C3X2 1.583(9) . ?
C2X2 H2X3 0.9900 . ?
C2X2 H2X4 0.9900 . ?
C3X2 H3X4 0.9800 . ?
C3X2 H3X5 0.9800 . ?
C3X2 H3X6 0.9800 . ?
N6 C1Y 1.029(13) . ?
C1Y C2Y 1.496(9) . ?
C2Y H2Y1 0.9800 . ?
C2Y H2Y2 0.9800 . ?
C2Y H2Y3 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
O41 Zn1 O11 92.08(6) . . ?
O41 Zn1 O21 93.14(6) . . ?
O11 Zn1 O21 137.57(5) . . ?
O41 Zn1 O01 105.28(5) . . ?
O11 Zn1 O01 107.43(6) . . ?
O21 Zn1 O01 111.62(6) . . ?
O41 Zn1 N1 169.74(5) . . ?
O11 Zn1 N1 83.01(6) . . ?
O21 Zn1 N1 84.57(6) . . ?
O01 Zn1 N1 84.83(6) . . ?
O12 Zn2 O51 104.90(6) . . ?
O12 Zn2 O01 108.48(5) . . ?
O51 Zn2 O01 130.24(5) . . ?
O12 Zn2 O31 112.92(6) . . ?
O51 Zn2 O31 96.39(6) . . ?
O01 Zn2 O31 103.18(6) . . ?
O61 Zn3 O32 107.95(6) . . ?
O61 Zn3 O22 99.42(6) . . ?
O32 Zn3 O22 112.47(6) . . ?
O61 Zn3 O01 118.71(6) . . ?
O32 Zn3 O01 110.16(6) . . ?
O22 Zn3 O01 107.78(6) . . ?
O42 K1 O52 72.08(4) . . ?
O42 K1 O62 75.74(5) . . ?
O52 K1 O62 73.08(5) . . ?
O42 K1 C2O 105.19(5) . . ?
O52 K1 C2O 54.97(5) . . ?
O62 K1 C2O 123.15(5) . . ?
O42 K1 C1O 120.19(5) . . ?
O52 K1 C1O 52.91(4) . . ?
O62 K1 C1O 105.09(5) . . ?
C2O K1 C1O 24.90(4) . . ?
O42 K1 C1Q 104.70(5) . . ?
O52 K1 C1Q 122.75(5) . . ?
O62 K1 C1Q 52.03(5) . . ?
C2O K1 C1Q 146.51(5) . . ?
C1O K1 C1Q 122.73(5) . . ?
O42 K1 C2Q 106.39(5) . . ?
O52 K1 C2Q 146.73(5) . . ?
O62 K1 C2Q 74.41(5) . . ?
C2O K1 C2Q 147.00(5) . . ?
C1O K1 C2Q 132.02(5) . . ?
C1Q K1 C2Q 24.10(5) . . ?
O42 K1 C2K 55.86(4) . . ?
O52 K1 C2K 121.39(5) . . ?
O62 K1 C2K 113.34(5) . . ?
C2O K1 C2K 112.52(6) . . ?
C1O K1 C2K 136.97(5) . . ?
C1Q K1 C2K 96.64(5) . . ?
C2Q K1 C2K 78.42(6) . . ?
O42 K1 C3O 110.08(5) . . ?
O52 K1 C3O 77.89(6) . . ?
O62 K1 C3O 146.91(5) . . ?
C2O K1 C3O 24.11(5) . . ?
C1O K1 C3O 42.96(5) . . ?
C1Q K1 C3O 143.98(5) . . ?
C2Q K1 C3O 130.22(5) . . ?
C2K K1 C3O 95.14(6) . . ?
O42 K1 C6Q 123.04(5) . . ?
O52 K1 C6Q 109.93(5) . . ?
O62 K1 C6Q 53.44(5) . . ?
C2O K1 C6Q 122.43(5) . . ?
C1O K1 C6Q 98.38(5) . . ?
C1Q K1 C6Q 24.35(4) . . ?
C2Q K1 C6Q 41.79(5) . . ?
C2K K1 C6Q 119.62(5) . . ?
C3O K1 C6Q 126.32(5) . . ?
O42 K1 C6O 144.07(4) . . ?
O52 K1 C6O 74.87(5) . . ?
O62 K1 C6O 107.64(5) . . ?
C2O K1 C6O 42.06(5) . . ?
C1O K1 C6O 23.89(4) . . ?
C1Q K1 C6O 104.76(5) . . ?
C2Q K1 C6O 108.93(5) . . ?
C2K K1 C6O 138.74(5) . . ?
C3O K1 C6O 48.30(5) . . ?
C6Q K1 C6O 81.45(5) . . ?
O42 K1 C3Q 125.40(5) . . ?
O52 K1 C3Q 155.68(5) . . ?
O62 K1 C3Q 93.79(5) . . ?
C2O K1 C3Q 123.95(5) . . ?
C1O K1 C3Q 114.32(5) . . ?
C1Q K1 C3Q 41.89(5) . . ?
C2Q K1 C3Q 23.64(4) . . ?
C2K K1 C3Q 82.41(5) . . ?
C3O K1 C3Q 106.89(6) . . ?
C6Q K1 C3Q 47.63(5) . . ?
C6O K1 C3Q 90.44(5) . . ?
Zn3 O01 Zn2 113.85(6) . . ?
Zn3 O01 Zn1 108.52(6) . . ?
Zn2 O01 Zn1 111.22(6) . . ?
Zn3 O01 H01 110.8(13) . . ?
Zn2 O01 H01 111.9(14) . . ?
Zn1 O01 H01 99.7(14) . . ?
C01 O11 Zn1 131.35(11) . . ?
C01 O12 Zn2 133.42(11) . . ?
O11 C01 O12 125.58(15) . . ?
O11 C01 C02 118.33(14) . . ?
O12 C01 C02 116.04(14) . . ?
C1A C02 C1B 111.92(13) . . ?
C1A C02 C1C 109.93(13) . . ?
C1B C02 C1C 110.26(14) . . ?
C1A C02 C01 106.35(14) . . ?
C1B C02 C01 108.31(13) . . ?
C1C C02 C01 109.97(13) . . ?
C2A C1A C6A 118.07(17) . . ?
C2A C1A C02 122.25(16) . . ?
C6A C1A C02 119.67(15) . . ?
C1A C2A C3A 120.54(18) . . ?
C1A C2A H2A 119.7 . . ?
C3A C2A H2A 119.7 . . ?
C4A C3A C2A 120.64(18) . . ?
C4A C3A H3A 119.7 . . ?
C2A C3A H3A 119.7 . . ?
C3A C4A C5A 119.46(19) . . ?
C3A C4A H4A 120.3 . . ?
C5A C4A H4A 120.3 . . ?
C6A C5A C4A 120.18(19) . . ?
C6A C5A H5A 119.9 . . ?
C4A C5A H5A 119.9 . . ?
C5A C6A C1A 121.11(17) . . ?
C5A C6A H6A 119.4 . . ?
C1A C6A H6A 119.4 . . ?
C6B C1B C2B 118.73(16) . . ?
C6B C1B C02 121.92(16) . . ?
C2B C1B C02 119.35(15) . . ?
C3B C2B C1B 120.78(19) . . ?
C3B C2B H2B 119.6 . . ?
C1B C2B H2B 119.6 . . ?
C4B C3B C2B 120.2(2) . . ?
C4B C3B H3B 119.9 . . ?
C2B C3B H3B 119.9 . . ?
C5B C4B C3B 120.03(18) . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B C6B 119.9(2) . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C1B C6B C5B 120.3(2) . . ?
C1B C6B H6B 119.8 . . ?
C5B C6B H6B 119.8 . . ?
C2C C1C C6C 117.73(16) . . ?
C2C C1C C02 120.26(14) . . ?
C6C C1C C02 121.79(15) . . ?
C3C C2C C1C 121.41(16) . . ?
C3C C2C H2C 119.3 . . ?
C1C C2C H2C 119.3 . . ?
C4C C3C C2C 120.03(18) . . ?
C4C C3C H3C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C5C C4C C3C 119.34(17) . . ?
C5C C4C H4C 120.3 . . ?
C3C C4C H4C 120.3 . . ?
C4C C5C C6C 120.70(16) . . ?
C4C C5C H5C 119.7 . . ?
C6C C5C H5C 119.7 . . ?
C5C C6C C1C 120.77(17) . . ?
C5C C6C H6C 119.6 . . ?
C1C C6C H6C 119.6 . . ?
C03 O21 Zn1 124.94(11) . . ?
C03 O22 Zn3 136.00(11) . . ?
O21 C03 O22 126.02(15) . . ?
O21 C03 C04 117.67(14) . . ?
O22 C03 C04 116.05(15) . . ?
C1D C04 C1F 105.33(13) . . ?
C1D C04 C1E 112.57(13) . . ?
C1F C04 C1E 114.39(14) . . ?
C1D C04 C03 113.67(14) . . ?
C1F C04 C03 109.80(13) . . ?
C1E C04 C03 101.33(12) . . ?
C6D C1D C2D 117.61(16) . . ?
C6D C1D C04 124.81(15) . . ?
C2D C1D C04 117.39(16) . . ?
C3D C2D C1D 121.84(19) . . ?
C3D C2D H2D 119.1 . . ?
C1D C2D H2D 119.1 . . ?
C2D C3D C4D 119.85(19) . . ?
C2D C3D H3D 120.1 . . ?
C4D C3D H3D 120.1 . . ?
C3D C4D C5D 119.25(18) . . ?
C3D C4D H4D 120.4 . . ?
C5D C4D H4D 120.4 . . ?
C6D C5D C4D 120.71(19) . . ?
C6D C5D H5D 119.6 . . ?
C4D C5D H5D 119.6 . . ?
C5D C6D C1D 120.71(17) . . ?
C5D C6D H6D 119.6 . . ?
C1D C6D H6D 119.6 . . ?
C6E C1E C2E 117.97(15) . . ?
C6E C1E C04 123.20(15) . . ?
C2E C1E C04 118.53(14) . . ?
C3E C2E C1E 121.00(16) . . ?
C3E C2E H2E 119.5 . . ?
C1E C2E H2E 119.5 . . ?
C2E C3E C4E 120.36(17) . . ?
C2E C3E H3E 119.8 . . ?
C4E C3E H3E 119.8 . . ?
C5E C4E C3E 119.46(17) . . ?
C5E C4E H4E 120.3 . . ?
C3E C4E H4E 120.3 . . ?
C4E C5E C6E 120.27(16) . . ?
C4E C5E H5E 119.9 . . ?
C6E C5E H5E 119.9 . . ?
C1E C6E C5E 120.93(17) . . ?
C1E C6E H6E 119.5 . . ?
C5E C6E H6E 119.5 . . ?
C2F C1F C6F 118.35(16) . . ?
C2F C1F C04 123.18(15) . . ?
C6F C1F C04 118.32(16) . . ?
C1F C2F C3F 120.72(17) . . ?
C1F C2F H2F 119.6 . . ?
C3F C2F H2F 119.6 . . ?
C4F C3F C2F 120.36(19) . . ?
C4F C3F H3F 119.8 . . ?
C2F C3F H3F 119.8 . . ?
C3F C4F C5F 119.32(18) . . ?
C3F C4F H4F 120.3 . . ?
C5F C4F H4F 120.3 . . ?
C6F C5F C4F 120.29(18) . . ?
C6F C5F H5F 119.9 . . ?
C4F C5F H5F 119.9 . . ?
C5F C6F C1F 120.95(18) . . ?
C5F C6F H6F 119.5 . . ?
C1F C6F H6F 119.5 . . ?
C05 O31 Zn2 132.49(11) . . ?
C05 O32 Zn3 125.73(11) . . ?
O31 C05 O32 125.04(15) . . ?
O31 C05 C06 119.54(14) . . ?
O32 C05 C06 115.36(14) . . ?
C1I C06 C1G 114.48(14) . . ?
C1I C06 C1H 105.72(12) . . ?
C1G C06 C1H 112.58(13) . . ?
C1I C06 C05 109.56(13) . . ?
C1G C06 C05 102.10(12) . . ?
C1H C06 C05 112.55(13) . . ?
C6G C1G C2G 118.07(16) . . ?
C6G C1G C06 122.24(15) . . ?
C2G C1G C06 119.49(15) . . ?
C3G C2G C1G 121.21(18) . . ?
C3G C2G H2G 119.4 . . ?
C1G C2G H2G 119.4 . . ?
C4G C3G C2G 119.77(18) . . ?
C4G C3G H3G 120.1 . . ?
C2G C3G H3G 120.1 . . ?
C5G C4G C3G 119.76(17) . . ?
C5G C4G H4G 120.1 . . ?
C3G C4G H4G 120.1 . . ?
C4G C5G C6G 120.26(19) . . ?
C4G C5G H5G 119.9 . . ?
C6G C5G H5G 119.9 . . ?
C1G C6G C5G 120.87(17) . . ?
C1G C6G H6G 119.6 . . ?
C5G C6G H6G 119.6 . . ?
C6H C1H C2H 118.32(15) . . ?
C6H C1H C06 121.13(15) . . ?
C2H C1H C06 120.33(15) . . ?
C3H C2H C1H 120.74(17) . . ?
C3H C2H H2H 119.6 . . ?
C1H C2H H2H 119.6 . . ?
C4H C3H C2H 120.46(17) . . ?
C4H C3H H3H 119.8 . . ?
C2H C3H H3H 119.8 . . ?
C3H C4H C5H 119.45(16) . . ?
C3H C4H H4H 120.3 . . ?
C5H C4H H4H 120.3 . . ?
C4H C5H C6H 120.17(17) . . ?
C4H C5H H5H 119.9 . . ?
C6H C5H H5H 119.9 . . ?
C1H C6H C5H 120.70(17) . . ?
C1H C6H H6H 119.6 . . ?
C5H C6H H6H 119.6 . . ?
C6I C1I C2I 117.86(15) . . ?
C6I C1I C06 120.57(15) . . ?
C2I C1I C06 121.33(15) . . ?
C3I C2I C1I 121.18(17) . . ?
C3I C2I H2I 119.4 . . ?
C1I C2I H2I 119.4 . . ?
C4I C3I C2I 120.22(18) . . ?
C4I C3I H3I 119.9 . . ?
C2I C3I H3I 119.9 . . ?
C5I C4I C3I 119.21(17) . . ?
C5I C4I H4I 120.4 . . ?
C3I C4I H4I 120.4 . . ?
C4I C5I C6I 120.37(18) . . ?
C4I C5I H5I 119.8 . . ?
C6I C5I H5I 119.8 . . ?
C5I C6I C1I 121.08(17) . . ?
C5I C6I H6I 119.5 . . ?
C1I C6I H6I 119.5 . . ?
C07 O41 Zn1 123.15(11) . . ?
C07 O42 K1 144.34(11) . . ?
O42 C07 O41 124.89(16) . . ?
O42 C07 C08 119.82(14) . . ?
O41 C07 C08 115.16(14) . . ?
C1K C08 C1J 111.04(13) . . ?
C1K C08 C1L 107.98(13) . . ?
C1J C08 C1L 111.24(13) . . ?
C1K C08 C07 109.74(13) . . ?
C1J C08 C07 104.44(13) . . ?
C1L C08 C07 112.41(13) . . ?
C2J C1J C6J 118.56(15) . . ?
C2J C1J C08 122.73(15) . . ?
C6J C1J C08 118.71(14) . . ?
C1J C2J C3J 120.51(16) . . ?
C1J C2J H2J 119.7 . . ?
C3J C2J H2J 119.7 . . ?
C4J C3J C2J 120.39(16) . . ?
C4J C3J H3J 119.8 . . ?
C2J C3J H3J 119.8 . . ?
C3J C4J C5J 119.58(16) . . ?
C3J C4J H4J 120.2 . . ?
C5J C4J H4J 120.2 . . ?
C6J C5J C4J 120.20(16) . . ?
C6J C5J H5J 119.9 . . ?
C4J C5J H5J 119.9 . . ?
C5J C6J C1J 120.76(16) . . ?
C5J C6J H6J 119.6 . . ?
C1J C6J H6J 119.6 . . ?
C6K C1K C2K 117.92(15) . . ?
C6K C1K C08 123.29(14) . . ?
C2K C1K C08 118.55(14) . . ?
C6K C1K K1 94.45(10) . . ?
C2K C1K K1 70.88(10) . . ?
C08 C1K K1 108.05(10) . . ?
C3K C2K C1K 121.20(16) . . ?
C3K C2K K1 86.88(11) . . ?
C1K C2K K1 85.72(10) . . ?
C3K C2K H2K 119.4 . . ?
C1K C2K H2K 119.4 . . ?
K1 C2K H2K 97.6 . . ?
C2K C3K C4K 120.20(16) . . ?
C2K C3K H3K 119.9 . . ?
C4K C3K H3K 119.9 . . ?
C5K C4K C3K 119.38(16) . . ?
C5K C4K H4K 120.3 . . ?
C3K C4K H4K 120.3 . . ?
C4K C5K C6K 120.24(16) . . ?
C4K C5K H5K 119.9 . . ?
C6K C5K H5K 119.9 . . ?
C1K C6K C5K 121.06(16) . . ?
C1K C6K H6K 119.5 . . ?
C5K C6K H6K 119.5 . . ?
C2L C1L C6L 117.22(15) . . ?
C2L C1L C08 119.72(14) . . ?
C6L C1L C08 122.98(15) . . ?
C1L C2L C3L 121.67(16) . . ?
C1L C2L H2L 119.2 . . ?
C3L C2L H2L 119.2 . . ?
C4L C3L C2L 120.16(17) . . ?
C4L C3L H3L 119.9 . . ?
C2L C3L H3L 119.9 . . ?
C5L C4L C3L 119.11(16) . . ?
C5L C4L H4L 120.4 . . ?
C3L C4L H4L 120.4 . . ?
C4L C5L C6L 120.87(17) . . ?
C4L C5L H5L 119.6 . . ?
C6L C5L H5L 119.6 . . ?
C1L C6L C5L 120.93(18) . . ?
C1L C6L H6L 119.5 . . ?
C5L C6L H6L 119.5 . . ?
C09 O51 Zn2 105.69(11) . . ?
C09 O52 K1 129.50(11) . . ?
O52 C09 O51 122.12(15) . . ?
O52 C09 C10 121.18(16) . . ?
O51 C09 C10 116.69(15) . . ?
C1O C10 C1M 110.67(13) . . ?
C1O C10 C1N 110.87(14) . . ?
C1M C10 C1N 109.65(13) . . ?
C1O C10 C09 108.04(13) . . ?
C1M C10 C09 107.61(13) . . ?
C1N C10 C09 109.94(13) . . ?
C2M C1M C6M 118.54(15) . . ?
C2M C1M C10 120.64(15) . . ?
C6M C1M C10 120.65(14) . . ?
C1M C2M C3M 120.88(16) . . ?
C1M C2M H2M 119.6 . . ?
C3M C2M H2M 119.6 . . ?
C4M C3M C2M 120.15(16) . . ?
C4M C3M H3M 119.9 . . ?
C2M C3M H3M 119.9 . . ?
C3M C4M C5M 119.59(16) . . ?
C3M C4M H4M 120.2 . . ?
C5M C4M H4M 120.2 . . ?
C4M C5M C6M 120.21(16) . . ?
C4M C5M H5M 119.9 . . ?
C6M C5M H5M 119.9 . . ?
C1M C6M C5M 120.62(16) . . ?
C1M C6M H6M 119.7 . . ?
C5M C6M H6M 119.7 . . ?
C2N C1N C6N 118.08(16) . . ?
C2N C1N C10 121.08(16) . . ?
C6N C1N C10 120.64(16) . . ?
C1N C2N C3N 120.90(18) . . ?
C1N C2N H2N 119.6 . . ?
C3N C2N H2N 119.6 . . ?
C4N C3N C2N 120.34(18) . . ?
C4N C3N H3N 119.8 . . ?
C2N C3N H3N 119.8 . . ?
C3N C4N C5N 119.27(18) . . ?
C3N C4N H4N 120.4 . . ?
C5N C4N H4N 120.4 . . ?
C4N C5N C6N 120.54(19) . . ?
C4N C5N H5N 119.7 . . ?
C6N C5N H5N 119.7 . . ?
C5N C6N C1N 120.87(18) . . ?
C5N C6N H6N 119.6 . . ?
C1N C6N H6N 119.6 . . ?
C6O C1O C2O 117.89(17) . . ?
C6O C1O C10 122.77(15) . . ?
C2O C1O C10 119.34(15) . . ?
C6O C1O K1 84.37(10) . . ?
C2O C1O K1 75.93(10) . . ?
C10 C1O K1 108.87(10) . . ?
C3O C2O C1O 121.30(18) . . ?
C3O C2O K1 82.54(11) . . ?
C1O C2O K1 79.17(10) . . ?
C3O C2O H2O 119.4 . . ?
C1O C2O H2O 119.4 . . ?
K1 C2O H2O 108.9 . . ?
C2O C3O C4O 120.24(18) . . ?
C2O C3O K1 73.35(11) . . ?
C4O C3O K1 84.27(12) . . ?
C2O C3O H3O 119.9 . . ?
C4O C3O H3O 119.9 . . ?
K1 C3O H3O 112.8 . . ?
C5O C4O C3O 119.46(18) . . ?
C5O C4O K1 80.79(12) . . ?
C3O C4O K1 72.29(11) . . ?
C5O C4O H4O 120.3 . . ?
C3O C4O H4O 120.3 . . ?
K1 C4O H4O 117.4 . . ?
C4O C5O C6O 120.23(18) . . ?
C4O C5O H5O 119.9 . . ?
C6O C5O H5O 119.9 . . ?
C1O C6O C5O 120.86(17) . . ?
C1O C6O K1 71.74(9) . . ?
C5O C6O K1 83.12(10) . . ?
C1O C6O H6O 119.6 . . ?
C5O C6O H6O 119.6 . . ?
K1 C6O H6O 116.0 . . ?
C11 O61 Zn3 114.94(11) . . ?
C11 O62 K1 129.78(12) . . ?
O62 C11 O61 124.36(15) . . ?
O62 C11 C12 120.65(15) . . ?
O61 C11 C12 114.88(14) . . ?
C1Q C12 C1R 110.91(14) . . ?
C1Q C12 C1P 112.11(13) . . ?
C1R C12 C1P 110.55(13) . . ?
C1Q C12 C11 107.84(13) . . ?
C1R C12 C11 105.25(12) . . ?
C1P C12 C11 109.93(13) . . ?
C2P C1P C6P 118.02(17) . . ?
C2P C1P C12 122.07(16) . . ?
C6P C1P C12 119.89(14) . . ?
C1P C2P C3P 120.64(18) . . ?
C1P C2P H2P 119.7 . . ?
C3P C2P H2P 119.7 . . ?
C4P C3P C2P 120.58(18) . . ?
C4P C3P H3P 119.7 . . ?
C2P C3P H3P 119.7 . . ?
C3P C4P C5P 119.38(19) . . ?
C3P C4P H4P 120.3 . . ?
C5P C4P H4P 120.3 . . ?
C4P C5P C6P 120.4(2) . . ?
C4P C5P H5P 119.8 . . ?
C6P C5P H5P 119.8 . . ?
C5P C6P C1P 120.95(18) . . ?
C5P C6P H6P 119.5 . . ?
C1P C6P H6P 119.5 . . ?
C2Q C1Q C6Q 117.89(16) . . ?
C2Q C1Q C12 122.74(15) . . ?
C6Q C1Q C12 119.35(16) . . ?
C2Q C1Q K1 79.16(10) . . ?
C6Q C1Q K1 81.35(10) . . ?
C12 C1Q K1 108.05(9) . . ?
C1Q C2Q C3Q 121.17(16) . . ?
C1Q C2Q K1 76.74(10) . . ?
C3Q C2Q K1 83.84(10) . . ?
C1Q C2Q H2Q 119.4 . . ?
C3Q C2Q H2Q 119.4 . . ?
K1 C2Q H2Q 110.0 . . ?
C4Q C3Q C2Q 120.43(18) . . ?
C4Q C3Q K1 83.05(11) . . ?
C2Q C3Q K1 72.52(10) . . ?
C4Q C3Q H3Q 119.8 . . ?
C2Q C3Q H3Q 119.8 . . ?
K1 C3Q H3Q 115.1 . . ?
C3Q C4Q C5Q 119.21(17) . . ?
C3Q C4Q H4Q 120.4 . . ?
C5Q C4Q H4Q 120.4 . . ?
C6Q C5Q C4Q 120.67(17) . . ?
C6Q C5Q K1 72.71(10) . . ?
C4Q C5Q K1 80.52(11) . . ?
C6Q C5Q H5Q 119.7 . . ?
C4Q C5Q H5Q 119.7 . . ?
K1 C5Q H5Q 117.8 . . ?
C5Q C6Q C1Q 120.62(18) . . ?
C5Q C6Q K1 84.32(11) . . ?
C1Q C6Q K1 74.29(10) . . ?
C5Q C6Q H6Q 119.7 . . ?
C1Q C6Q H6Q 119.7 . . ?
K1 C6Q H6Q 111.9 . . ?
C2R C1R C6R 118.29(15) . . ?
C2R C1R C12 121.34(15) . . ?
C6R C1R C12 120.32(14) . . ?
C1R C2R C3R 120.99(17) . . ?
C1R C2R H2R 119.5 . . ?
C3R C2R H2R 119.5 . . ?
C4R C3R C2R 120.24(17) . . ?
C4R C3R H3R 119.9 . . ?
C2R C3R H3R 119.9 . . ?
C5R C4R C3R 119.18(17) . . ?
C5R C4R H4R 120.4 . . ?
C3R C4R H4R 120.4 . . ?
C4R C5R C6R 120.61(17) . . ?
C4R C5R H5R 119.7 . . ?
C6R C5R H5R 119.7 . . ?
C5R C6R C1R 120.68(16) . . ?
C5R C6R H6R 119.7 . . ?
C1R C6R H6R 119.7 . . ?
C1S N1 Zn1 173.84(15) . . ?
N1 C1S C2S 179.1(2) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N2 C1T C2T 179.7(4) . . ?
C1T C2T H2T1 109.5 . . ?
C1T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
C1T C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
N3 C1U C2U 179.8(2) . . ?
C1U C2U H2U1 109.5 . . ?
C1U C2U H2U2 109.5 . . ?
H2U1 C2U H2U2 109.5 . . ?
C1U C2U H2U3 109.5 . . ?
H2U1 C2U H2U3 109.5 . . ?
H2U2 C2U H2U3 109.5 . . ?
N4 C1V C2V 179.4(3) . . ?
C1V C2V H2V1 109.5 . . ?
C1V C2V H2V2 109.5 . . ?
H2V1 C2V H2V2 109.5 . . ?
C1V C2V H2V3 109.5 . . ?
H2V1 C2V H2V3 109.5 . . ?
H2V2 C2V H2V3 109.5 . . ?
N51 C1W C2W 148.1(9) . . ?
C1W C2W H2W1 109.5 . . ?
C1W C2W H2W2 109.5 . . ?
H2W1 C2W H2W2 109.5 . . ?
C1W C2W H2W3 109.5 . . ?
H2W1 C2W H2W3 109.5 . . ?
H2W2 C2W H2W3 109.5 . . ?
N52 C3W C4W 163.5(15) . . ?
C3W C4W H4W1 109.5 . . ?
C3W C4W H4W2 109.5 . . ?
H4W1 C4W H4W2 109.5 . . ?
C3W C4W H4W3 109.5 . . ?
H4W1 C4W H4W3 109.5 . . ?
H4W2 C4W H4W3 109.5 . . ?
C2X1 C1X1 C1X1 129.8(11) . 2_577 ?
C2X1 C1X1 H1X1 104.8 . . ?
C1X1 C1X1 H1X1 104.8 2_577 . ?
C2X1 C1X1 H1X2 104.8 . . ?
C1X1 C1X1 H1X2 104.8 2_577 . ?
H1X1 C1X1 H1X2 105.8 . . ?
C1X1 C2X1 C3X1 136.3(11) . . ?
C1X1 C2X1 H2X1 103.1 . . ?
C3X1 C2X1 H2X1 103.1 . . ?
C1X1 C2X1 H2X2 103.1 . . ?
C3X1 C2X1 H2X2 103.1 . . ?
H2X1 C2X1 H2X2 105.1 . . ?
C2X1 C3X1 H3X1 109.5 . . ?
C2X1 C3X1 H3X2 109.5 . . ?
H3X1 C3X1 H3X2 109.5 . . ?
C2X1 C3X1 H3X3 109.5 . . ?
H3X1 C3X1 H3X3 109.5 . . ?
H3X2 C3X1 H3X3 109.5 . . ?
C1X2 C1X2 C2X2 132.9(12) 2_577 . ?
C1X2 C1X2 H1X3 104.0 2_577 . ?
C2X2 C1X2 H1X3 104.0 . . ?
C1X2 C1X2 H1X4 104.0 2_577 . ?
C2X2 C1X2 H1X4 104.0 . . ?
H1X3 C1X2 H1X4 105.5 . . ?
C1X2 C2X2 C3X2 123.7(10) . . ?
C1X2 C2X2 H2X3 106.4 . . ?
C3X2 C2X2 H2X3 106.4 . . ?
C1X2 C2X2 H2X4 106.4 . . ?
C3X2 C2X2 H2X4 106.4 . . ?
H2X3 C2X2 H2X4 106.5 . . ?
C2X2 C3X2 H3X4 109.5 . . ?
C2X2 C3X2 H3X5 109.5 . . ?
H3X4 C3X2 H3X5 109.5 . . ?
C2X2 C3X2 H3X6 109.5 . . ?
H3X4 C3X2 H3X6 109.5 . . ?
H3X5 C3X2 H3X6 109.5 . . ?
N6 C1Y C2Y 135.1(14) . . ?
C1Y C2Y H2Y1 109.5 . . ?
C1Y C2Y H2Y2 109.5 . . ?
H2Y1 C2Y H2Y2 109.5 . . ?
C1Y C2Y H2Y3 109.5 . . ?
H2Y1 C2Y H2Y3 109.5 . . ?
H2Y2 C2Y H2Y3 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
O01 H01 O42 0.8398(11) 2.011(10) 2.781(2) 152.0(19) .
O01 H01 O62 0.8398(11) 2.557(19) 2.9670(18) 111.3(15) .
C2S H2S1 N4 0.98 2.52 3.347(4) 142.4 2_666
C2H H2H O31 0.95 2.52 2.848(2) 100.4 .
C2I H2I O32 0.95 2.53 2.905(2) 103.4 .
C3A H3A O31 0.95 2.57 3.465(2) 157.0 2_666
C6C H6C O12 0.95 2.26 2.909(3) 124.7 .
C6D H6D O21 0.95 2.37 2.939(2) 118.0 .
C6L H6L O41 0.95 2.21 2.863(2) 125.2 .
C6N H6N O51 0.95 2.30 2.879(2) 119.0 .
C6P H6P O61 0.95 2.33 2.834(2) 112.4 .
C6R H6R O42 0.95 2.48 3.381(3) 157.9 .
C2V H2V3 N3 0.98 2.51 3.295(4) 137.0 .
O01 H01 O42 0.8398(11) 2.011(10) 2.781(2) 152.0(19) .
O01 H01 O52 0.8398(11) 2.570(18) 2.9873(19) 111.9(15) .
O01 H01 O62 0.8398(11) 2.557(19) 2.9670(18) 111.3(15) .
C2S H2S1 N4 0.98 2.52 3.347(4) 142.4 2_666
C2V H2V3 N3 0.98 2.51 3.295(4) 137.0 .

_refine_diff_density_max         1.024
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_1x2
_database_code_depnum_ccdc_archive 'CCDC 1996847'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Faculty of Chemistry, Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2020-04-14 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C122 H93.92 K0.92 N O13 Zn3.08, 0.21(C6 H14), 3.58(C2 H3 N)'
_chemical_formula_sum            'C130.42 H107.60 K0.92 N4.58 O13 Zn3.08'
_chemical_formula_weight         2184.28

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'
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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.301(4)
_cell_length_b                   15.348(4)
_cell_length_c                   27.869(8)
_cell_angle_alpha                74.64(3)
_cell_angle_beta                 84.79(3)
_cell_angle_gamma                66.31(3)
_cell_volume                     5401(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30577
_cell_measurement_theta_min      2.7460
_cell_measurement_theta_max      31.8622

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             2272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.781
_shelx_estimated_absorpt_T_min   0.730
_shelx_estimated_absorpt_T_max   0.853
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71595
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.752
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23571
_reflns_number_gt                19892
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
The disordered atoms of solvent molecules were refined isotropically.
EADP constrains were applied to atoms of disordered acetonitrile and hexane
molecules (C2W1, C2W2, C3W1, C3W2, C3X, C4X). The solvents molecules were also
restrained  using  DFIX (DFIX 1.54 for atom pairs: C1W1 C1W1_$1 C1W1 C2W1 C2W1 C3W1
C1W2 C1W2_$1 C1W2 C2W2 C2W2 C3W2, DFIX 2.80 for atom pairs: C1W1 C3W1 C2W1 C1W1_$1
C1W2 C3W2 C2W2 C1W2_$1, DFIX 1.14 for atom pairs: N51 C1X N52 C3X, DFIX 1.45 for
atom pairs: C1X C2X C3X C4X, DFIX for atom pairs: 2.4 N51 C2X N52 C4X).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+6.5139P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23571
_refine_ls_number_parameters     1398
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_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_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 0.22839(2) 0.53176(2) 0.21546(2) 0.01379(6) Uani 1 1 d . . . . .
Zn2 Zn 0.45137(2) 0.53061(2) 0.17479(2) 0.01519(6) Uani 1 1 d . . . . .
Zn3 Zn 0.43001(2) 0.38122(2) 0.28067(2) 0.01298(6) Uani 1 1 d . . . . .
K1 K 0.39675(4) 0.71567(4) 0.29907(2) 0.02124(14) Uani 0.9208(12) 1 d . . P A 1
O01 O 0.3698(3) 0.5115(3) 0.23406(16) 0.0117(6) Uani 0.9208(12) 1 d D . P A 1
H01 H 0.356(2) 0.5579(12) 0.2476(8) 0.018 Uiso 0.9208(12) 1 d D U P A 1
Zn4 Zn 0.3760(3) 0.6094(2) 0.26309(13) 0.0188(11) Uani 0.0792(12) 1 d . . P A 2
O02 O 0.354(4) 0.505(4) 0.238(2) 0.0117(6) Uani 0.0792(12) 1 d . . P A 2
O11 O 0.20602(13) 0.60144(12) 0.14358(6) 0.0202(3) Uani 1 1 d . . . . .
O12 O 0.36253(13) 0.58660(12) 0.11629(6) 0.0215(3) Uani 1 1 d . . . . .
C01 C 0.26745(17) 0.61498(15) 0.11029(8) 0.0157(4) Uani 1 1 d . . . . .
C02 C 0.22511(17) 0.66726(16) 0.05575(8) 0.0153(4) Uani 1 1 d . . . . .
C1A C 0.23599(18) 0.76744(17) 0.03841(8) 0.0174(4) Uani 1 1 d . . . . .
C2A C 0.32441(18) 0.77824(18) 0.04845(9) 0.0213(5) Uani 1 1 d . . . . .
H2A H 0.3781 0.7240 0.0680 0.026 Uiso 1 1 calc R U . . .
C3A C 0.3346(2) 0.86759(19) 0.03004(10) 0.0259(5) Uani 1 1 d . . . . .
H3A H 0.3948 0.8738 0.0375 0.031 Uiso 1 1 calc R U . . .
C4A C 0.2579(2) 0.94739(18) 0.00105(9) 0.0253(5) Uani 1 1 d . . . . .
H4A H 0.2651 1.0083 -0.0113 0.030 Uiso 1 1 calc R U . . .
C5A C 0.1705(2) 0.93766(18) -0.00977(9) 0.0241(5) Uani 1 1 d . . . . .
H5A H 0.1175 0.9920 -0.0297 0.029 Uiso 1 1 calc R U . . .
C6A C 0.16000(19) 0.84841(17) 0.00853(8) 0.0203(5) Uani 1 1 d . . . . .
H6A H 0.1000 0.8425 0.0005 0.024 Uiso 1 1 calc R U . . .
C1B C 0.29182(17) 0.59817(17) 0.02335(8) 0.0172(4) Uani 1 1 d . . . . .
C2B C 0.3191(2) 0.49716(18) 0.04061(9) 0.0263(5) Uani 1 1 d . . . . .
H2B H 0.2969 0.4716 0.0724 0.032 Uiso 1 1 calc R U . . .
C3B C 0.3781(2) 0.4333(2) 0.01231(10) 0.0335(6) Uani 1 1 d . . . . .
H3B H 0.3967 0.3646 0.0249 0.040 Uiso 1 1 calc R U . . .
C4B C 0.4101(2) 0.4692(2) -0.03426(10) 0.0294(6) Uani 1 1 d . . . . .
H4B H 0.4510 0.4254 -0.0536 0.035 Uiso 1 1 calc R U . . .
C5B C 0.3820(2) 0.5689(2) -0.05239(9) 0.0279(5) Uani 1 1 d . . . . .
H5B H 0.4025 0.5941 -0.0846 0.033 Uiso 1 1 calc R U . . .
C6B C 0.32326(19) 0.63335(18) -0.02355(9) 0.0227(5) Uani 1 1 d . . . . .
H6B H 0.3048 0.7020 -0.0363 0.027 Uiso 1 1 calc R U . . .
C1C C 0.11211(18) 0.68229(18) 0.05450(8) 0.0196(5) Uani 1 1 d . . . . .
C2C C 0.0777(2) 0.6373(2) 0.02691(9) 0.0296(6) Uani 1 1 d . . . . .
H2C H 0.1242 0.5968 0.0075 0.036 Uiso 1 1 calc R U . . .
C3C C -0.0253(2) 0.6515(3) 0.02765(11) 0.0437(8) Uani 1 1 d . . . . .
H3C H -0.0482 0.6198 0.0091 0.052 Uiso 1 1 calc R U . . .
C4C C -0.0938(2) 0.7110(3) 0.05512(12) 0.0447(8) Uani 1 1 d . . . . .
H4C H -0.1637 0.7205 0.0555 0.054 Uiso 1 1 calc R U . . .
C5C C -0.0603(2) 0.7572(2) 0.08227(11) 0.0349(6) Uani 1 1 d . . . . .
H5C H -0.1077 0.7991 0.1008 0.042 Uiso 1 1 calc R U . . .
C6C C 0.04161(19) 0.74249(18) 0.08243(9) 0.0230(5) Uani 1 1 d . . . . .
H6C H 0.0640 0.7734 0.1016 0.028 Uiso 1 1 calc R U . . .
O21 O 0.17367(13) 0.44473(11) 0.26588(6) 0.0205(3) Uani 1 1 d . . . . .
O22 O 0.32317(12) 0.33149(11) 0.30141(6) 0.0179(3) Uani 1 1 d . . . . .
C03 C 0.22721(17) 0.36612(15) 0.29616(8) 0.0152(4) Uani 1 1 d . . . . .
C04 C 0.17274(17) 0.30016(15) 0.32678(8) 0.0149(4) Uani 1 1 d . . . . .
C1D C 0.14892(18) 0.25991(15) 0.28589(8) 0.0159(4) Uani 1 1 d . . . . .
C2D C 0.22977(18) 0.21072(16) 0.25811(9) 0.0193(5) Uani 1 1 d . . . . .
H2D H 0.2979 0.1964 0.2670 0.023 Uiso 1 1 calc R U . . .
C3D C 0.2118(2) 0.18248(17) 0.21765(9) 0.0239(5) Uani 1 1 d . . . . .
H3D H 0.2675 0.1500 0.1988 0.029 Uiso 1 1 calc R U . . .
C4D C 0.1130(2) 0.20138(18) 0.20464(9) 0.0254(5) Uani 1 1 d . . . . .
H4D H 0.1008 0.1815 0.1771 0.030 Uiso 1 1 calc R U . . .
C5D C 0.0323(2) 0.24933(18) 0.23199(9) 0.0244(5) Uani 1 1 d . . . . .
H5D H -0.0356 0.2621 0.2234 0.029 Uiso 1 1 calc R U . . .
C6D C 0.05009(18) 0.27915(16) 0.27221(9) 0.0194(5) Uani 1 1 d . . . . .
H6D H -0.0060 0.3130 0.2905 0.023 Uiso 1 1 calc R U . . .
C1E C 0.24465(17) 0.22054(16) 0.36900(8) 0.0172(4) Uani 1 1 d . . . . .
C2E C 0.27991(19) 0.25067(18) 0.40432(9) 0.0222(5) Uani 1 1 d . . . . .
H2E H 0.2631 0.3187 0.4005 0.027 Uiso 1 1 calc R U . . .
C3E C 0.3389(2) 0.1827(2) 0.44470(9) 0.0282(6) Uani 1 1 d . . . . .
H3E H 0.3624 0.2043 0.4683 0.034 Uiso 1 1 calc R U . . .
C4E C 0.3640(2) 0.0830(2) 0.45092(10) 0.0300(6) Uani 1 1 d . . . . .
H4E H 0.4043 0.0363 0.4788 0.036 Uiso 1 1 calc R U . . .
C5E C 0.3299(2) 0.05263(19) 0.41630(10) 0.0296(6) Uani 1 1 d . . . . .
H5E H 0.3472 -0.0155 0.4203 0.036 Uiso 1 1 calc R U . . .
C6E C 0.27040(19) 0.12053(17) 0.37548(9) 0.0230(5) Uani 1 1 d . . . . .
H6E H 0.2473 0.0984 0.3519 0.028 Uiso 1 1 calc R U . . .
C1F C 0.07611(17) 0.35586(17) 0.35273(8) 0.0179(4) Uani 1 1 d . . . . .
C2F C 0.04327(19) 0.45362(18) 0.35366(9) 0.0235(5) Uani 1 1 d . . . . .
H2F H 0.0788 0.4920 0.3352 0.028 Uiso 1 1 calc R U . . .
C3F C -0.0413(2) 0.4962(2) 0.38133(10) 0.0323(6) Uani 1 1 d . . . . .
H3F H -0.0623 0.5630 0.3820 0.039 Uiso 1 1 calc R U . . .
C4F C -0.0947(2) 0.4414(2) 0.40785(11) 0.0344(6) Uani 1 1 d . . . . .
H4F H -0.1526 0.4706 0.4265 0.041 Uiso 1 1 calc R U . . .
C5F C -0.0634(2) 0.3443(2) 0.40701(11) 0.0344(6) Uani 1 1 d . . . . .
H5F H -0.1002 0.3066 0.4248 0.041 Uiso 1 1 calc R U . . .
C6F C 0.0215(2) 0.3018(2) 0.38030(10) 0.0271(5) Uani 1 1 d . . . . .
H6F H 0.0434 0.2344 0.3807 0.032 Uiso 1 1 calc R U . . .
O31 O 0.55564(12) 0.39559(11) 0.17719(6) 0.0176(3) Uani 1 1 d . . . . .
O32 O 0.54385(12) 0.29430(11) 0.24949(6) 0.0168(3) Uani 1 1 d . . . . .
C05 C 0.59302(17) 0.32107(15) 0.21238(8) 0.0144(4) Uani 1 1 d . . . . .
C06 C 0.70731(17) 0.25071(15) 0.21091(8) 0.0144(4) Uani 1 1 d . . . . .
C1G C 0.69861(17) 0.16328(16) 0.19699(8) 0.0165(4) Uani 1 1 d . . . . .
C2G C 0.70089(18) 0.07949(17) 0.23258(9) 0.0215(5) Uani 1 1 d . . . . .
H2G H 0.7109 0.0738 0.2667 0.026 Uiso 1 1 calc R U . . .
C3G C 0.6887(2) 0.00383(19) 0.21873(11) 0.0284(6) Uani 1 1 d . . . . .
H3G H 0.6915 -0.0534 0.2434 0.034 Uiso 1 1 calc R U . . .
C4G C 0.6725(2) 0.01163(19) 0.16919(11) 0.0309(6) Uani 1 1 d . . . . .
H4G H 0.6652 -0.0405 0.1598 0.037 Uiso 1 1 calc R U . . .
C5G C 0.66704(19) 0.09564(19) 0.13368(10) 0.0272(5) Uani 1 1 d . . . . .
H5G H 0.6549 0.1018 0.0997 0.033 Uiso 1 1 calc R U . . .
C6G C 0.67921(18) 0.17132(17) 0.14741(9) 0.0205(5) Uani 1 1 d . . . . .
H6G H 0.6743 0.2293 0.1228 0.025 Uiso 1 1 calc R U . . .
C1H C 0.76884(17) 0.29862(16) 0.17292(8) 0.0157(4) Uani 1 1 d . . . . .
C2H C 0.75573(17) 0.39533(17) 0.16872(9) 0.0186(5) Uani 1 1 d . . . . .
H2H H 0.7071 0.4323 0.1889 0.022 Uiso 1 1 calc R U . . .
C3H C 0.81255(19) 0.43868(18) 0.13555(9) 0.0234(5) Uani 1 1 d . . . . .
H3H H 0.8024 0.5048 0.1332 0.028 Uiso 1 1 calc R U . . .
C4H C 0.88388(19) 0.38589(19) 0.10592(9) 0.0246(5) Uani 1 1 d . . . . .
H4H H 0.9210 0.4162 0.0824 0.030 Uiso 1 1 calc R U . . .
C5H C 0.90053(19) 0.2888(2) 0.11097(9) 0.0253(5) Uani 1 1 d . . . . .
H5H H 0.9503 0.2518 0.0912 0.030 Uiso 1 1 calc R U . . .
C6H C 0.84472(18) 0.24481(18) 0.14496(9) 0.0211(5) Uani 1 1 d . . . . .
H6H H 0.8587 0.1773 0.1490 0.025 Uiso 1 1 calc R U . . .
C1I C 0.75863(17) 0.22444(16) 0.26205(8) 0.0155(4) Uani 1 1 d . . . . .
C2I C 0.84744(18) 0.14000(17) 0.27636(9) 0.0197(5) Uani 1 1 d . . . . .
H2I H 0.8746 0.0971 0.2549 0.024 Uiso 1 1 calc R U . . .
C3I C 0.8967(2) 0.11763(18) 0.32139(9) 0.0244(5) Uani 1 1 d . . . . .
H3I H 0.9565 0.0593 0.3307 0.029 Uiso 1 1 calc R U . . .
C4I C 0.8591(2) 0.18014(19) 0.35293(9) 0.0255(5) Uani 1 1 d . . . . .
H4I H 0.8920 0.1642 0.3841 0.031 Uiso 1 1 calc R U . . .
C5I C 0.7729(2) 0.26621(19) 0.33844(9) 0.0254(5) Uani 1 1 d . . . . .
H5I H 0.7477 0.3104 0.3593 0.031 Uiso 1 1 calc R U . . .
C6I C 0.72357(18) 0.28793(17) 0.29345(9) 0.0207(5) Uani 1 1 d . . . . .
H6I H 0.6648 0.3472 0.2839 0.025 Uiso 1 1 calc R U . . .
O41 O 0.13512(12) 0.65215(11) 0.23569(6) 0.0183(3) Uani 1 1 d . . . . .
O42 O 0.25156(13) 0.66426(12) 0.27833(6) 0.0215(3) Uani 1 1 d . . . . .
C07 C 0.16419(17) 0.69565(16) 0.26017(8) 0.0156(4) Uani 1 1 d . . . . .
C08 C 0.08376(17) 0.79946(16) 0.26369(8) 0.0155(4) Uani 1 1 d . . . . .
C1J C -0.01668(17) 0.79511(16) 0.28817(8) 0.0167(4) Uani 1 1 d . . . . .
C2J C -0.07152(19) 0.86032(18) 0.31716(9) 0.0233(5) Uani 1 1 d . . . . .
H2J H -0.0456 0.9054 0.3222 0.028 Uiso 1 1 calc R U . . .
C3J C -0.1633(2) 0.86072(19) 0.33882(10) 0.0267(5) Uani 1 1 d . . . . .
H3J H -0.1993 0.9061 0.3582 0.032 Uiso 1 1 calc R U . . .
C4J C -0.20218(19) 0.79565(18) 0.33228(10) 0.0247(5) Uani 1 1 d . . . . .
H4J H -0.2637 0.7944 0.3478 0.030 Uiso 1 1 calc R U . . .
C5J C -0.1502(2) 0.73241(19) 0.30285(11) 0.0295(6) Uani 1 1 d . . . . .
H5J H -0.1773 0.6884 0.2975 0.035 Uiso 1 1 calc R U . . .
C6J C -0.05879(19) 0.73189(18) 0.28090(10) 0.0254(5) Uani 1 1 d . . . . .
H6J H -0.0245 0.6878 0.2606 0.031 Uiso 1 1 calc R U . . .
C1K C 0.12849(17) 0.84253(16) 0.29520(8) 0.0162(4) Uani 1 1 d . . . . .
C2K C 0.13191(18) 0.93490(17) 0.27868(8) 0.0185(5) Uani 1 1 d . . . . .
H2K H 0.1108 0.9721 0.2455 0.022 Uiso 1 1 calc R U . . .
C3K C 0.1659(2) 0.97383(18) 0.31016(9) 0.0240(5) Uani 1 1 d . . . . .
H3K H 0.1675 1.0373 0.2983 0.029 Uiso 1 1 calc R U . . .
C4K C 0.1973(2) 0.92071(18) 0.35830(9) 0.0247(5) Uani 1 1 d . . . . .
H4K H 0.2208 0.9471 0.3796 0.030 Uiso 1 1 calc R U . . .
C5K C 0.19430(19) 0.82803(18) 0.37545(9) 0.0233(5) Uani 1 1 d . . . . .
H5K H 0.2160 0.7908 0.4085 0.028 Uiso 1 1 calc R U . . .
C6K C 0.15966(19) 0.79012(17) 0.34423(8) 0.0200(5) Uani 1 1 d . . . . .
H6K H 0.1570 0.7272 0.3564 0.024 Uiso 1 1 calc R U . A 1
C1L C 0.06495(17) 0.86146(16) 0.20941(8) 0.0158(4) Uani 1 1 d . . . . .
C2L C -0.03230(18) 0.91980(16) 0.18917(9) 0.0195(5) Uani 1 1 d . . . . .
H2L H -0.0904 0.9215 0.2090 0.023 Uiso 1 1 calc R U . . .
C3L C -0.04546(19) 0.97602(17) 0.13987(9) 0.0228(5) Uani 1 1 d . . . . .
H3L H -0.1124 1.0153 0.1264 0.027 Uiso 1 1 calc R U . . .
C4L C 0.0382(2) 0.97481(17) 0.11063(9) 0.0230(5) Uani 1 1 d . . . . .
H4L H 0.0290 1.0139 0.0773 0.028 Uiso 1 1 calc R U . . .
C5L C 0.13613(19) 0.91562(18) 0.13043(9) 0.0221(5) Uani 1 1 d . . . . .
H5L H 0.1941 0.9138 0.1105 0.027 Uiso 1 1 calc R U . . .
C6L C 0.14906(18) 0.85956(17) 0.17914(9) 0.0196(5) Uani 1 1 d . . . . .
H6L H 0.2161 0.8192 0.1922 0.024 Uiso 1 1 calc R U . . .
O51 O 0.54600(13) 0.59657(12) 0.16161(7) 0.0270(4) Uani 1 1 d . . . . .
O52 O 0.43327(14) 0.68040(14) 0.20819(7) 0.0281(4) Uani 1 1 d . . . . .
C09 C 0.51174(18) 0.66534(16) 0.18368(9) 0.0189(5) Uani 1 1 d . . . . .
C10 C 0.57510(17) 0.72999(16) 0.17885(8) 0.0164(4) Uani 1 1 d . . . . .
C1M C 0.68336(17) 0.66162(16) 0.19967(8) 0.0169(4) Uani 1 1 d . . . . .
C2M C 0.76813(18) 0.68153(16) 0.18037(9) 0.0188(5) Uani 1 1 d . . . . .
H2M H 0.7592 0.7364 0.1528 0.023 Uiso 1 1 calc R U . . .
C3M C 0.86508(18) 0.62306(17) 0.20050(9) 0.0218(5) Uani 1 1 d . . . . .
H3M H 0.9218 0.6378 0.1866 0.026 Uiso 1 1 calc R U . . .
C4M C 0.87959(19) 0.54309(17) 0.24086(9) 0.0236(5) Uani 1 1 d . . . . .
H4M H 0.9461 0.5027 0.2547 0.028 Uiso 1 1 calc R U . . .
C5M C 0.7960(2) 0.52247(17) 0.26094(9) 0.0234(5) Uani 1 1 d . . . . .
H5M H 0.8054 0.4679 0.2887 0.028 Uiso 1 1 calc R U . . .
C6M C 0.69884(19) 0.58122(16) 0.24066(9) 0.0201(5) Uani 1 1 d . . . . .
H6M H 0.6422 0.5666 0.2548 0.024 Uiso 1 1 calc R U . . .
C1N C 0.52186(18) 0.80611(16) 0.20943(9) 0.0190(5) Uani 1 1 d . . . . .
C2N C 0.41944(19) 0.86961(17) 0.19872(10) 0.0234(5) Uani 1 1 d . . . . .
H2N H 0.3849 0.8664 0.1721 0.028 Uiso 1 1 calc R U . A 1
C3N C 0.3679(2) 0.93696(19) 0.22645(11) 0.0294(6) Uani 1 1 d . . . . .
H3N H 0.2982 0.9790 0.2189 0.035 Uiso 1 1 calc R U . A 1
C4N C 0.4176(2) 0.94345(19) 0.26529(11) 0.0311(6) Uani 1 1 d . . . . .
H4N H 0.3818 0.9890 0.2846 0.037 Uiso 1 1 calc R U . A 1
C5N C 0.5190(2) 0.88325(18) 0.27538(10) 0.0261(5) Uani 1 1 d . . . . .
H5N H 0.5537 0.8883 0.3013 0.031 Uiso 1 1 calc R U . . .
C6N C 0.57148(19) 0.81442(17) 0.24760(9) 0.0209(5) Uani 1 1 d . . . . .
H6N H 0.6414 0.7732 0.2549 0.025 Uiso 1 1 calc R U . A 1
C1O C 0.58083(17) 0.78129(17) 0.12354(9) 0.0185(5) Uani 1 1 d . . . . .
C2O C 0.55803(18) 0.88200(17) 0.10834(9) 0.0208(5) Uani 1 1 d . . . . .
H2O H 0.5328 0.9208 0.1318 0.025 Uiso 1 1 calc R U . . .
C3O C 0.5717(2) 0.92636(19) 0.05933(10) 0.0276(6) Uani 1 1 d . . . . .
H3O H 0.5562 0.9949 0.0497 0.033 Uiso 1 1 calc R U . . .
C4O C 0.6077(2) 0.8714(2) 0.02455(10) 0.0298(6) Uani 1 1 d . . . . .
H4O H 0.6167 0.9019 -0.0089 0.036 Uiso 1 1 calc R U . . .
C5O C 0.6306(2) 0.7712(2) 0.03896(10) 0.0277(5) Uani 1 1 d . . . . .
H5O H 0.6551 0.7331 0.0152 0.033 Uiso 1 1 calc R U . . .
C6O C 0.61788(19) 0.72627(19) 0.08801(9) 0.0242(5) Uani 1 1 d . . . . .
H6O H 0.6345 0.6575 0.0975 0.029 Uiso 1 1 calc R U . . .
O61 O 0.47664(13) 0.37311(12) 0.34531(6) 0.0209(3) Uani 1 1 d . . . . .
O62 O 0.49098(14) 0.51546(13) 0.31350(6) 0.0264(4) Uani 1 1 d . . . . .
C11 C 0.48818(17) 0.44891(17) 0.34910(8) 0.0173(4) Uani 1 1 d . . . . .
C12 C 0.49259(18) 0.45661(16) 0.40389(8) 0.0170(4) Uani 1 1 d . . . . .
C1P C 0.38725(18) 0.46506(16) 0.42568(8) 0.0173(4) Uani 1 1 d . . . . .
C2P C 0.37606(19) 0.42349(18) 0.47538(9) 0.0227(5) Uani 1 1 d . . . . .
H2P H 0.4348 0.3879 0.4966 0.027 Uiso 1 1 calc R U . . .
C3P C 0.2800(2) 0.4332(2) 0.49476(10) 0.0290(6) Uani 1 1 d . . . . .
H3P H 0.2742 0.4028 0.5287 0.035 Uiso 1 1 calc R U . . .
C4P C 0.1930(2) 0.4866(2) 0.46490(10) 0.0298(6) Uani 1 1 d . . . . .
H4P H 0.1275 0.4940 0.4782 0.036 Uiso 1 1 calc R U . . .
C5P C 0.20313(19) 0.52953(18) 0.41496(10) 0.0250(5) Uani 1 1 d . . . . .
H5P H 0.1441 0.5664 0.3941 0.030 Uiso 1 1 calc R U . . .
C6P C 0.29882(19) 0.51859(17) 0.39571(9) 0.0212(5) Uani 1 1 d . . . . .
H6P H 0.3046 0.5479 0.3616 0.025 Uiso 1 1 calc R U . . .
C1Q C 0.57776(18) 0.36284(17) 0.43412(8) 0.0184(4) Uani 1 1 d . . . . .
C2Q C 0.65716(19) 0.36669(19) 0.45770(8) 0.0225(5) Uani 1 1 d . . . . .
H2Q H 0.6597 0.4285 0.4555 0.027 Uiso 1 1 calc R U . . .
C3Q C 0.7332(2) 0.2809(2) 0.48458(9) 0.0309(6) Uani 1 1 d . . . . .
H3Q H 0.7873 0.2849 0.5002 0.037 Uiso 1 1 calc R U . . .
C4Q C 0.7304(2) 0.1902(2) 0.48863(10) 0.0348(6) Uani 1 1 d . . . . .
H4Q H 0.7825 0.1317 0.5065 0.042 Uiso 1 1 calc R U . . .
C5Q C 0.6499(2) 0.1860(2) 0.46605(10) 0.0333(6) Uani 1 1 d . . . . .
H5Q H 0.6468 0.1241 0.4689 0.040 Uiso 1 1 calc R U . . .
C6Q C 0.5746(2) 0.27067(18) 0.43945(9) 0.0254(5) Uani 1 1 d . . . . .
H6Q H 0.5199 0.2664 0.4246 0.030 Uiso 1 1 calc R U . . .
C1R C 0.51101(18) 0.54957(17) 0.40146(8) 0.0178(4) Uani 1 1 d . . . . .
C2R C 0.59783(19) 0.56079(18) 0.37732(9) 0.0217(5) Uani 1 1 d . . . . .
H2R H 0.6450 0.5101 0.3634 0.026 Uiso 1 1 calc R U . A 1
C3R C 0.6154(2) 0.64457(19) 0.37360(9) 0.0260(5) Uani 1 1 d . . . . .
H3R H 0.6745 0.6508 0.3572 0.031 Uiso 1 1 calc R U . A 1
C4R C 0.5471(2) 0.71999(19) 0.39374(9) 0.0268(5) Uani 1 1 d . . . . .
H4R H 0.5595 0.7774 0.3913 0.032 Uiso 1 1 calc R U . . .
C5R C 0.4618(2) 0.71045(18) 0.41716(9) 0.0244(5) Uani 1 1 d . . . . .
H5R H 0.4148 0.7617 0.4308 0.029 Uiso 1 1 calc R U . A 1
C6R C 0.44348(19) 0.62548(17) 0.42112(8) 0.0195(5) Uani 1 1 d . . . . .
H6R H 0.3841 0.6199 0.4374 0.023 Uiso 1 1 calc R U . A 1
N1 N 0.31099(17) 0.39481(15) 0.18473(8) 0.0246(4) Uani 1 1 d . . . . .
C1S C 0.3572(2) 0.33152(19) 0.16778(10) 0.0254(5) Uani 1 1 d . . . . .
C2S C 0.4172(3) 0.2514(3) 0.14511(15) 0.0504(9) Uani 1 1 d . . . . .
H2S1 H 0.4647 0.2708 0.1215 0.076 Uiso 1 1 calc R U . . .
H2S2 H 0.3715 0.2364 0.1275 0.076 Uiso 1 1 calc R U . . .
H2S3 H 0.4558 0.1932 0.1710 0.076 Uiso 1 1 calc R U . . .
N2 N 0.1694(2) 0.35370(19) 0.08454(10) 0.0408(6) Uani 1 1 d . . . . .
C1T C 0.1252(2) 0.4005(2) 0.11140(11) 0.0301(6) Uani 1 1 d . . . . .
C2T C 0.0698(2) 0.4602(2) 0.14561(11) 0.0324(6) Uani 1 1 d . . . . .
H2T1 H 0.0801 0.5219 0.1367 0.049 Uiso 1 1 calc R U . . .
H2T2 H 0.0952 0.4244 0.1797 0.049 Uiso 1 1 calc R U . . .
H2T3 H -0.0032 0.4746 0.1435 0.049 Uiso 1 1 calc R U . . .
N3 N 0.6009(3) -0.0603(2) 0.39499(15) 0.0711(8) Uani 1 1 d . . . . .
C1U C 0.5767(3) 0.0208(3) 0.37589(19) 0.0711(8) Uani 1 1 d . . . . .
C2U C 0.5450(3) 0.1235(2) 0.35131(13) 0.0469(8) Uani 1 1 d . . . . .
H2U1 H 0.5429 0.1323 0.3152 0.070 Uiso 1 1 calc R U . . .
H2U2 H 0.5936 0.1481 0.3594 0.070 Uiso 1 1 calc R U . . .
H2U3 H 0.4769 0.1601 0.3626 0.070 Uiso 1 1 calc R U . . .
N4 N 0.6472(3) 0.9092(2) -0.11040(12) 0.0623(9) Uani 1 1 d . . . . .
C1V C 0.7267(3) 0.8858(2) -0.09339(12) 0.0442(8) Uani 1 1 d . . . . .
C2V C 0.8265(3) 0.8549(3) -0.07182(15) 0.0524(9) Uani 1 1 d . . . . .
H2V1 H 0.8192 0.8710 -0.0396 0.079 Uiso 1 1 calc R U . . .
H2V2 H 0.8651 0.8889 -0.0941 0.079 Uiso 1 1 calc R U . . .
H2V3 H 0.8630 0.7837 -0.0672 0.079 Uiso 1 1 calc R U . . .
C1W1 C 0.018(3) 0.025(2) 0.5180(7) 0.056(5) Uiso 0.12 1 d D . P B 1
H1W1 H -0.0413 0.0542 0.5382 0.067 Uiso 0.12 1 calc R U P B 1
H1W2 H 0.0708 -0.0290 0.5414 0.067 Uiso 0.12 1 calc R U P B 1
C2W1 C 0.059(2) 0.101(2) 0.4959(10) 0.056(5) Uiso 0.12 1 d D . P B 1
H2W1 H 0.0105 0.1475 0.4687 0.067 Uiso 0.12 1 calc R U P B 1
H2W2 H 0.1229 0.0669 0.4795 0.067 Uiso 0.12 1 calc R U P B 1
C3W1 C 0.086(3) 0.170(2) 0.5233(13) 0.056(5) Uiso 0.12 1 d D . P B 1
H3W1 H 0.1124 0.2130 0.4987 0.084 Uiso 0.12 1 calc R U P B 1
H3W2 H 0.0248 0.2092 0.5383 0.084 Uiso 0.12 1 calc R U P B 1
H3W3 H 0.1386 0.1277 0.5493 0.084 Uiso 0.12 1 calc R U P B 1
C1W2 C 0.0233(15) 0.0439(12) 0.4900(5) 0.095(3) Uiso 0.3 1 d D . P C 2
H1W3 H 0.0822 0.0226 0.4682 0.114 Uiso 0.3 1 calc R U P C 2
H1W4 H -0.0298 0.1054 0.4710 0.114 Uiso 0.3 1 calc R U P C 2
C2W2 C 0.0580(15) 0.0615(14) 0.5381(6) 0.095(3) Uiso 0.3 1 d D . P C 2
H2W3 H -0.0047 0.0912 0.5563 0.114 Uiso 0.3 1 calc R U P C 2
H2W4 H 0.0978 -0.0040 0.5597 0.114 Uiso 0.3 1 calc R U P C 2
C3W2 C 0.1218(15) 0.1254(14) 0.5335(8) 0.095(3) Uiso 0.3 1 d D . P C 2
H3W4 H 0.1359 0.1279 0.5667 0.142 Uiso 0.3 1 calc R U P C 2
H3W5 H 0.1863 0.0962 0.5171 0.142 Uiso 0.3 1 calc R U P C 2
H3W6 H 0.0831 0.1921 0.5137 0.142 Uiso 0.3 1 calc R U P C 2
N51 N -0.0464(6) 0.2615(7) 0.5457(4) 0.083(3) Uiso 0.41 1 d D . P D 4
C1X C 0.0314(5) 0.2532(5) 0.5358(3) 0.0241(12) Uiso 0.41 1 d D . P D 4
C2X C 0.0987(6) 0.2992(7) 0.5277(4) 0.054(2) Uiso 0.41 1 d D . P D 4
H2X1 H 0.1654 0.2547 0.5189 0.081 Uiso 0.41 1 calc R U P D 4
H2X2 H 0.0726 0.3588 0.5005 0.081 Uiso 0.41 1 calc R U P D 4
H2X3 H 0.1060 0.3169 0.5581 0.081 Uiso 0.41 1 calc R U P D 4
N52 N 0.0329(10) 0.2890(9) 0.5421(5) 0.028(3) Uiso 0.17 1 d D . P E 5
C3X C 0.0393(11) 0.2218(11) 0.5313(6) 0.0241(12) Uiso 0.17 1 d D . P E 5
C4X C 0.0985(17) 0.1512(14) 0.5039(9) 0.054(2) Uiso 0.17 1 d D . P E 5
H4X1 H 0.0680 0.1032 0.5068 0.081 Uiso 0.17 1 calc R U P E 5
H4X2 H 0.0996 0.1848 0.4688 0.081 Uiso 0.17 1 calc R U P E 5
H4X3 H 0.1685 0.1172 0.5174 0.081 Uiso 0.17 1 calc R U P E 5


_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 O02 1.81(5) . ?
Zn1 O41 1.9864(17) . ?
Zn1 O11 1.9914(17) . ?
Zn1 O21 2.0041(17) . ?
Zn1 O01 2.014(3) . ?
Zn1 N1 2.307(2) . ?
Zn2 O12 1.9409(18) . ?
Zn2 O51 1.9505(17) . ?
Zn2 O01 1.960(3) . ?
Zn2 O31 1.9960(18) . ?
Zn2 O02 2.20(5) . ?
Zn2 Zn4 2.954(4) . ?
Zn3 O02 1.89(6) . ?
Zn3 O61 1.9335(17) . ?
Zn3 O22 1.9478(16) . ?
Zn3 O32 1.9488(17) . ?
Zn3 O01 1.967(4) . ?
K1 O42 2.6541(18) . ?
K1 O52 2.691(2) . ?
K1 O62 2.745(2) . ?
K1 C2N 3.234(3) . ?
K1 C1N 3.273(3) . ?
K1 C1R 3.310(3) . ?
K1 C6R 3.333(3) . ?
K1 C3N 3.344(3) . ?
K1 C6K 3.356(3) . ?
K1 C2R 3.402(3) . ?
K1 C6N 3.441(3) . ?
K1 C5R 3.473(3) . ?
O01 H01 0.8399(11) . ?
Zn4 O42 1.704(4) . ?
Zn4 O52 1.951(4) . ?
Zn4 O62 2.049(4) . ?
Zn4 O02 2.05(6) . ?
O11 C01 1.254(3) . ?
O12 C01 1.262(3) . ?
C01 C02 1.566(3) . ?
C02 C1C 1.540(3) . ?
C02 C1B 1.545(3) . ?
C02 C1A 1.551(3) . ?
C1A C6A 1.396(3) . ?
C1A C2A 1.401(3) . ?
C2A C3A 1.392(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.383(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.385(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.393(3) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1B C6B 1.384(3) . ?
C1B C2B 1.393(3) . ?
C2B C3B 1.385(4) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.383(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.375(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.400(3) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C1C C2C 1.391(3) . ?
C1C C6C 1.402(4) . ?
C2C C3C 1.399(4) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.377(5) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.388(5) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.383(4) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
O21 C03 1.261(3) . ?
O22 C03 1.263(3) . ?
C03 C04 1.554(3) . ?
C04 C1F 1.536(3) . ?
C04 C1E 1.544(3) . ?
C04 C1D 1.552(3) . ?
C1D C6D 1.390(3) . ?
C1D C2D 1.397(3) . ?
C2D C3D 1.388(3) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.385(4) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.382(4) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.396(3) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C1E C6E 1.391(3) . ?
C1E C2E 1.398(3) . ?
C2E C3E 1.382(4) . ?
C2E H2E 0.9500 . ?
C3E C4E 1.389(4) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.376(4) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.393(4) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C1F C2F 1.387(3) . ?
C1F C6F 1.401(3) . ?
C2F C3F 1.395(4) . ?
C2F H2F 0.9500 . ?
C3F C4F 1.387(4) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.379(4) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.382(4) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
O31 C05 1.251(3) . ?
O32 C05 1.268(3) . ?
C05 C06 1.560(3) . ?
C06 C1H 1.541(3) . ?
C06 C1I 1.543(3) . ?
C06 C1G 1.545(3) . ?
C1G C2G 1.391(3) . ?
C1G C6G 1.398(3) . ?
C2G C3G 1.393(3) . ?
C2G H2G 0.9500 . ?
C3G C4G 1.387(4) . ?
C3G H3G 0.9500 . ?
C4G C5G 1.380(4) . ?
C4G H4G 0.9500 . ?
C5G C6G 1.391(3) . ?
C5G H5G 0.9500 . ?
C6G H6G 0.9500 . ?
C1H C6H 1.391(3) . ?
C1H C2H 1.393(3) . ?
C2H C3H 1.389(3) . ?
C2H H2H 0.9500 . ?
C3H C4H 1.384(4) . ?
C3H H3H 0.9500 . ?
C4H C5H 1.380(4) . ?
C4H H4H 0.9500 . ?
C5H C6H 1.396(3) . ?
C5H H5H 0.9500 . ?
C6H H6H 0.9500 . ?
C1I C6I 1.395(3) . ?
C1I C2I 1.395(3) . ?
C2I C3I 1.388(3) . ?
C2I H2I 0.9500 . ?
C3I C4I 1.389(4) . ?
C3I H3I 0.9500 . ?
C4I C5I 1.388(4) . ?
C4I H4I 0.9500 . ?
C5I C6I 1.390(3) . ?
C5I H5I 0.9500 . ?
C6I H6I 0.9500 . ?
O41 C07 1.265(3) . ?
O42 C07 1.246(3) . ?
C07 C08 1.569(3) . ?
C08 C1K 1.538(3) . ?
C08 C1L 1.540(3) . ?
C08 C1J 1.552(3) . ?
C1J C6J 1.393(3) . ?
C1J C2J 1.397(3) . ?
C2J C3J 1.392(4) . ?
C2J H2J 0.9500 . ?
C3J C4J 1.379(4) . ?
C3J H3J 0.9500 . ?
C4J C5J 1.378(4) . ?
C4J H4J 0.9500 . ?
C5J C6J 1.390(4) . ?
C5J H5J 0.9500 . ?
C6J H6J 0.9500 . ?
C1K C2K 1.389(3) . ?
C1K C6K 1.398(3) . ?
C2K C3K 1.397(3) . ?
C2K H2K 0.9500 . ?
C3K C4K 1.379(4) . ?
C3K H3K 0.9500 . ?
C4K C5K 1.392(3) . ?
C4K H4K 0.9500 . ?
C5K C6K 1.385(3) . ?
C5K H5K 0.9500 . ?
C6K H6K 0.9500 . ?
C1L C2L 1.389(3) . ?
C1L C6L 1.400(3) . ?
C2L C3L 1.399(3) . ?
C2L H2L 0.9500 . ?
C3L C4L 1.381(4) . ?
C3L H3L 0.9500 . ?
C4L C5L 1.395(4) . ?
C4L H4L 0.9500 . ?
C5L C6L 1.384(3) . ?
C5L H5L 0.9500 . ?
C6L H6L 0.9500 . ?
O51 C09 1.267(3) . ?
O52 C09 1.231(3) . ?
C09 C10 1.566(3) . ?
C10 C1N 1.538(3) . ?
C10 C1M 1.539(3) . ?
C10 C1O 1.545(3) . ?
C1M C2M 1.395(3) . ?
C1M C6M 1.399(3) . ?
C2M C3M 1.385(3) . ?
C2M H2M 0.9500 . ?
C3M C4M 1.386(4) . ?
C3M H3M 0.9500 . ?
C4M C5M 1.390(4) . ?
C4M H4M 0.9500 . ?
C5M C6M 1.389(3) . ?
C5M H5M 0.9500 . ?
C6M H6M 0.9500 . ?
C1N C6N 1.390(3) . ?
C1N C2N 1.401(3) . ?
C2N C3N 1.384(4) . ?
C2N H2N 0.9500 . ?
C3N C4N 1.393(4) . ?
C3N H3N 0.9500 . ?
C4N C5N 1.377(4) . ?
C4N H4N 0.9500 . ?
C5N C6N 1.403(3) . ?
C5N H5N 0.9500 . ?
C6N H6N 0.9500 . ?
C1O C2O 1.396(3) . ?
C1O C6O 1.401(3) . ?
C2O C3O 1.390(4) . ?
C2O H2O 0.9500 . ?
C3O C4O 1.382(4) . ?
C3O H3O 0.9500 . ?
C4O C5O 1.387(4) . ?
C4O H4O 0.9500 . ?
C5O C6O 1.391(4) . ?
C5O H5O 0.9500 . ?
C6O H6O 0.9500 . ?
O61 C11 1.270(3) . ?
O62 C11 1.232(3) . ?
C11 C12 1.571(3) . ?
C12 C1R 1.535(3) . ?
C12 C1P 1.541(3) . ?
C12 C1Q 1.549(3) . ?
C1P C2P 1.387(3) . ?
C1P C6P 1.402(3) . ?
C2P C3P 1.394(4) . ?
C2P H2P 0.9500 . ?
C3P C4P 1.385(4) . ?
C3P H3P 0.9500 . ?
C4P C5P 1.395(4) . ?
C4P H4P 0.9500 . ?
C5P C6P 1.385(4) . ?
C5P H5P 0.9500 . ?
C6P H6P 0.9500 . ?
C1Q C2Q 1.391(3) . ?
C1Q C6Q 1.401(3) . ?
C2Q C3Q 1.397(4) . ?
C2Q H2Q 0.9500 . ?
C3Q C4Q 1.384(4) . ?
C3Q H3Q 0.9500 . ?
C4Q C5Q 1.392(4) . ?
C4Q H4Q 0.9500 . ?
C5Q C6Q 1.382(4) . ?
C5Q H5Q 0.9500 . ?
C6Q H6Q 0.9500 . ?
C1R C6R 1.389(3) . ?
C1R C2R 1.408(3) . ?
C2R C3R 1.383(3) . ?
C2R H2R 0.9500 . ?
C3R C4R 1.395(4) . ?
C3R H3R 0.9500 . ?
C4R C5R 1.372(4) . ?
C4R H4R 0.9500 . ?
C5R C6R 1.405(3) . ?
C5R H5R 0.9500 . ?
C6R H6R 0.9500 . ?
N1 C1S 1.129(3) . ?
C1S C2S 1.453(4) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2 C1T 1.144(4) . ?
C1T C2T 1.456(4) . ?
C2T H2T1 0.9800 . ?
C2T H2T2 0.9800 . ?
C2T H2T3 0.9800 . ?
N3 C1U 1.135(5) . ?
C1U C2U 1.439(5) . ?
C2U H2U1 0.9800 . ?
C2U H2U2 0.9800 . ?
C2U H2U3 0.9800 . ?
N4 C1V 1.152(5) . ?
C1V C2V 1.444(5) . ?
C2V H2V1 0.9800 . ?
C2V H2V2 0.9800 . ?
C2V H2V3 0.9800 . ?
C1W1 C2W1 1.479(18) . ?
C1W1 C1W1 1.637(19) 2_556 ?
C1W1 H1W1 0.9900 . ?
C1W1 H1W2 0.9900 . ?
C2W1 C3W1 1.630(18) . ?
C2W1 H2W1 0.9900 . ?
C2W1 H2W2 0.9900 . ?
C3W1 H3W1 0.9800 . ?
C3W1 H3W2 0.9800 . ?
C3W1 H3W3 0.9800 . ?
C1W2 C2W2 1.592(15) . ?
C1W2 C1W2 1.683(17) 2_556 ?
C1W2 H1W3 0.9900 . ?
C1W2 H1W4 0.9900 . ?
C2W2 C3W2 1.562(15) . ?
C2W2 H2W3 0.9900 . ?
C2W2 H2W4 0.9900 . ?
C3W2 H3W4 0.9800 . ?
C3W2 H3W5 0.9800 . ?
C3W2 H3W6 0.9800 . ?
N51 C1X 1.086(7) . ?
C1X C2X 1.378(7) . ?
C2X H2X1 0.9800 . ?
C2X H2X2 0.9800 . ?
C2X H2X3 0.9800 . ?
N52 C3X 1.118(9) . ?
C3X C4X 1.435(9) . ?
C4X H4X1 0.9800 . ?
C4X H4X2 0.9800 . ?
C4X H4X3 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
O02 Zn1 O41 106(2) . . ?
O02 Zn1 O11 112.9(17) . . ?
O41 Zn1 O11 91.90(8) . . ?
O02 Zn1 O21 105.9(17) . . ?
O41 Zn1 O21 93.16(7) . . ?
O11 Zn1 O21 137.64(7) . . ?
O41 Zn1 O01 105.42(14) . . ?
O11 Zn1 O01 107.11(12) . . ?
O21 Zn1 O01 111.89(12) . . ?
O02 Zn1 N1 84(2) . . ?
O41 Zn1 N1 169.63(7) . . ?
O11 Zn1 N1 83.12(8) . . ?
O21 Zn1 N1 84.55(7) . . ?
O01 Zn1 N1 84.78(14) . . ?
O12 Zn2 O51 104.99(8) . . ?
O12 Zn2 O01 108.89(13) . . ?
O51 Zn2 O01 128.92(12) . . ?
O12 Zn2 O31 113.26(8) . . ?
O51 Zn2 O31 96.59(7) . . ?
O01 Zn2 O31 103.61(14) . . ?
O12 Zn2 O02 105.6(16) . . ?
O51 Zn2 O02 133.3(15) . . ?
O31 Zn2 O02 102.6(16) . . ?
O12 Zn2 Zn4 117.86(9) . . ?
O51 Zn2 Zn4 90.40(9) . . ?
O31 Zn2 Zn4 124.37(8) . . ?
O02 Zn2 Zn4 43.9(15) . . ?
O02 Zn3 O61 120.3(19) . . ?
O02 Zn3 O22 100.4(13) . . ?
O61 Zn3 O22 99.31(7) . . ?
O02 Zn3 O32 114.9(18) . . ?
O61 Zn3 O32 107.72(8) . . ?
O22 Zn3 O32 112.85(7) . . ?
O61 Zn3 O01 118.36(14) . . ?
O22 Zn3 O01 108.59(9) . . ?
O32 Zn3 O01 109.76(13) . . ?
O42 K1 O52 72.43(6) . . ?
O42 K1 O62 75.94(6) . . ?
O52 K1 O62 73.29(6) . . ?
O42 K1 C2N 105.28(7) . . ?
O52 K1 C2N 54.87(6) . . ?
O62 K1 C2N 123.28(7) . . ?
O42 K1 C1N 120.46(6) . . ?
O52 K1 C1N 52.93(6) . . ?
O62 K1 C1N 105.33(7) . . ?
C2N K1 C1N 24.85(6) . . ?
O42 K1 C1R 104.86(6) . . ?
O52 K1 C1R 122.79(7) . . ?
O62 K1 C1R 51.96(6) . . ?
C2N K1 C1R 146.34(6) . . ?
C1N K1 C1R 122.59(7) . . ?
O42 K1 C6R 106.38(6) . . ?
O52 K1 C6R 146.80(6) . . ?
O62 K1 C6R 74.32(6) . . ?
C2N K1 C6R 146.88(6) . . ?
C1N K1 C6R 131.84(6) . . ?
C1R K1 C6R 24.13(6) . . ?
O42 K1 C3N 110.08(7) . . ?
O52 K1 C3N 77.91(7) . . ?
O62 K1 C3N 147.14(7) . . ?
C2N K1 C3N 24.22(7) . . ?
C1N K1 C3N 42.93(6) . . ?
C1R K1 C3N 143.76(7) . . ?
C6R K1 C3N 130.02(7) . . ?
O42 K1 C6K 55.57(6) . . ?
O52 K1 C6K 121.42(6) . . ?
O62 K1 C6K 113.29(6) . . ?
C2N K1 C6K 112.48(7) . . ?
C1N K1 C6K 136.85(7) . . ?
C1R K1 C6K 96.81(7) . . ?
C6R K1 C6K 78.54(7) . . ?
C3N K1 C6K 95.05(7) . . ?
O42 K1 C2R 123.16(6) . . ?
O52 K1 C2R 110.03(7) . . ?
O62 K1 C2R 53.45(6) . . ?
C2N K1 C2R 122.44(7) . . ?
C1N K1 C2R 98.42(7) . . ?
C1R K1 C2R 24.17(6) . . ?
C6R K1 C2R 41.66(6) . . ?
C3N K1 C2R 126.26(7) . . ?
C6K K1 C2R 119.60(6) . . ?
O42 K1 C6N 144.18(6) . . ?
O52 K1 C6N 74.73(6) . . ?
O62 K1 C6N 107.80(6) . . ?
C2N K1 C6N 41.95(6) . . ?
C1N K1 C6N 23.73(6) . . ?
C1R K1 C6N 104.69(7) . . ?
C6R K1 C6N 108.90(6) . . ?
C3N K1 C6N 48.21(7) . . ?
C6K K1 C6N 138.63(6) . . ?
C2R K1 C6N 81.56(6) . . ?
O42 K1 C5R 125.44(6) . . ?
O52 K1 C5R 155.48(7) . . ?
O62 K1 C5R 93.72(7) . . ?
C2N K1 C5R 123.74(7) . . ?
C1N K1 C5R 113.98(6) . . ?
C1R K1 C5R 41.90(6) . . ?
C6R K1 C5R 23.72(6) . . ?
C3N K1 C5R 106.64(7) . . ?
C6K K1 C5R 82.63(7) . . ?
C2R K1 C5R 47.47(7) . . ?
C6N K1 C5R 90.26(6) . . ?
Zn2 O01 Zn3 114.2(2) . . ?
Zn2 O01 Zn1 111.3(2) . . ?
Zn3 O01 Zn1 107.64(11) . . ?
Zn2 O01 H01 109.5(18) . . ?
Zn3 O01 H01 113.0(17) . . ?
Zn1 O01 H01 100(2) . . ?
O42 Zn4 O52 119.4(2) . . ?
O42 Zn4 O62 124.3(2) . . ?
O52 Zn4 O62 108.39(17) . . ?
O42 Zn4 O02 94.6(15) . . ?
O52 Zn4 O02 107.0(15) . . ?
O62 Zn4 O02 97.4(18) . . ?
O42 Zn4 Zn2 126.56(17) . . ?
O52 Zn4 Zn2 60.35(11) . . ?
O62 Zn4 Zn2 100.53(14) . . ?
O02 Zn4 Zn2 48.1(14) . . ?
Zn1 O02 Zn3 121(2) . . ?
Zn1 O02 Zn4 119(3) . . ?
Zn3 O02 Zn4 107(3) . . ?
Zn1 O02 Zn2 110(3) . . ?
Zn3 O02 Zn2 107(3) . . ?
Zn4 O02 Zn2 88.0(16) . . ?
C01 O11 Zn1 131.20(15) . . ?
C01 O12 Zn2 133.18(15) . . ?
O11 C01 O12 125.7(2) . . ?
O11 C01 C02 118.2(2) . . ?
O12 C01 C02 116.06(19) . . ?
C1C C02 C1B 112.06(18) . . ?
C1C C02 C1A 110.51(19) . . ?
C1B C02 C1A 109.73(18) . . ?
C1C C02 C01 108.47(18) . . ?
C1B C02 C01 105.89(18) . . ?
C1A C02 C01 110.06(17) . . ?
C6A C1A C2A 117.7(2) . . ?
C6A C1A C02 120.1(2) . . ?
C2A C1A C02 121.9(2) . . ?
C3A C2A C1A 120.8(2) . . ?
C3A C2A H2A 119.6 . . ?
C1A C2A H2A 119.6 . . ?
C4A C3A C2A 120.7(2) . . ?
C4A C3A H3A 119.7 . . ?
C2A C3A H3A 119.7 . . ?
C3A C4A C5A 119.3(2) . . ?
C3A C4A H4A 120.3 . . ?
C5A C4A H4A 120.3 . . ?
C4A C5A C6A 120.2(2) . . ?
C4A C5A H5A 119.9 . . ?
C6A C5A H5A 119.9 . . ?
C5A C6A C1A 121.3(2) . . ?
C5A C6A H6A 119.4 . . ?
C1A C6A H6A 119.4 . . ?
C6B C1B C2B 118.1(2) . . ?
C6B C1B C02 122.2(2) . . ?
C2B C1B C02 119.7(2) . . ?
C3B C2B C1B 121.1(2) . . ?
C3B C2B H2B 119.4 . . ?
C1B C2B H2B 119.4 . . ?
C4B C3B C2B 120.3(2) . . ?
C4B C3B H3B 119.9 . . ?
C2B C3B H3B 119.9 . . ?
C5B C4B C3B 119.4(2) . . ?
C5B C4B H4B 120.3 . . ?
C3B C4B H4B 120.3 . . ?
C4B C5B C6B 120.3(2) . . ?
C4B C5B H5B 119.8 . . ?
C6B C5B H5B 119.8 . . ?
C1B C6B C5B 120.8(2) . . ?
C1B C6B H6B 119.6 . . ?
C5B C6B H6B 119.6 . . ?
C2C C1C C6C 118.8(2) . . ?
C2C C1C C02 122.2(2) . . ?
C6C C1C C02 119.1(2) . . ?
C1C C2C C3C 120.2(3) . . ?
C1C C2C H2C 119.9 . . ?
C3C C2C H2C 119.9 . . ?
C4C C3C C2C 120.4(3) . . ?
C4C C3C H3C 119.8 . . ?
C2C C3C H3C 119.8 . . ?
C3C C4C C5C 119.7(3) . . ?
C3C C4C H4C 120.1 . . ?
C5C C4C H4C 120.1 . . ?
C6C C5C C4C 120.4(3) . . ?
C6C C5C H5C 119.8 . . ?
C4C C5C H5C 119.8 . . ?
C5C C6C C1C 120.5(2) . . ?
C5C C6C H6C 119.7 . . ?
C1C C6C H6C 119.7 . . ?
C03 O21 Zn1 125.20(15) . . ?
C03 O22 Zn3 135.66(15) . . ?
O21 C03 O22 126.0(2) . . ?
O21 C03 C04 117.74(19) . . ?
O22 C03 C04 116.02(19) . . ?
C1F C04 C1E 105.43(18) . . ?
C1F C04 C1D 112.47(18) . . ?
C1E C04 C1D 114.42(18) . . ?
C1F C04 C03 113.81(18) . . ?
C1E C04 C03 109.70(17) . . ?
C1D C04 C03 101.24(17) . . ?
C6D C1D C2D 118.3(2) . . ?
C6D C1D C04 123.0(2) . . ?
C2D C1D C04 118.4(2) . . ?
C3D C2D C1D 120.8(2) . . ?
C3D C2D H2D 119.6 . . ?
C1D C2D H2D 119.6 . . ?
C4D C3D C2D 120.3(2) . . ?
C4D C3D H3D 119.8 . . ?
C2D C3D H3D 119.8 . . ?
C5D C4D C3D 119.5(2) . . ?
C5D C4D H4D 120.2 . . ?
C3D C4D H4D 120.2 . . ?
C4D C5D C6D 120.2(2) . . ?
C4D C5D H5D 119.9 . . ?
C6D C5D H5D 119.9 . . ?
C1D C6D C5D 120.8(2) . . ?
C1D C6D H6D 119.6 . . ?
C5D C6D H6D 119.6 . . ?
C6E C1E C2E 118.4(2) . . ?
C6E C1E C04 123.0(2) . . ?
C2E C1E C04 118.4(2) . . ?
C3E C2E C1E 120.8(2) . . ?
C3E C2E H2E 119.6 . . ?
C1E C2E H2E 119.6 . . ?
C2E C3E C4E 120.4(2) . . ?
C2E C3E H3E 119.8 . . ?
C4E C3E H3E 119.8 . . ?
C5E C4E C3E 119.3(2) . . ?
C5E C4E H4E 120.4 . . ?
C3E C4E H4E 120.4 . . ?
C4E C5E C6E 120.8(2) . . ?
C4E C5E H5E 119.6 . . ?
C6E C5E H5E 119.6 . . ?
C1E C6E C5E 120.3(2) . . ?
C1E C6E H6E 119.8 . . ?
C5E C6E H6E 119.8 . . ?
C2F C1F C6F 117.8(2) . . ?
C2F C1F C04 124.8(2) . . ?
C6F C1F C04 117.2(2) . . ?
C1F C2F C3F 120.8(2) . . ?
C1F C2F H2F 119.6 . . ?
C3F C2F H2F 119.6 . . ?
C4F C3F C2F 120.2(3) . . ?
C4F C3F H3F 119.9 . . ?
C2F C3F H3F 119.9 . . ?
C5F C4F C3F 119.6(3) . . ?
C5F C4F H4F 120.2 . . ?
C3F C4F H4F 120.2 . . ?
C4F C5F C6F 120.0(3) . . ?
C4F C5F H5F 120.0 . . ?
C6F C5F H5F 120.0 . . ?
C5F C6F C1F 121.5(2) . . ?
C5F C6F H6F 119.3 . . ?
C1F C6F H6F 119.3 . . ?
C05 O31 Zn2 132.28(15) . . ?
C05 O32 Zn3 125.92(14) . . ?
O31 C05 O32 125.0(2) . . ?
O31 C05 C06 119.52(19) . . ?
O32 C05 C06 115.38(19) . . ?
C1H C06 C1I 105.91(17) . . ?
C1H C06 C1G 112.61(18) . . ?
C1I C06 C1G 114.44(18) . . ?
C1H C06 C05 112.58(18) . . ?
C1I C06 C05 109.40(18) . . ?
C1G C06 C05 102.04(17) . . ?
C2G C1G C6G 118.2(2) . . ?
C2G C1G C06 122.4(2) . . ?
C6G C1G C06 119.2(2) . . ?
C1G C2G C3G 120.7(2) . . ?
C1G C2G H2G 119.7 . . ?
C3G C2G H2G 119.7 . . ?
C4G C3G C2G 120.4(2) . . ?
C4G C3G H3G 119.8 . . ?
C2G C3G H3G 119.8 . . ?
C5G C4G C3G 119.5(2) . . ?
C5G C4G H4G 120.2 . . ?
C3G C4G H4G 120.2 . . ?
C4G C5G C6G 120.2(2) . . ?
C4G C5G H5G 119.9 . . ?
C6G C5G H5G 119.9 . . ?
C5G C6G C1G 120.9(2) . . ?
C5G C6G H6G 119.5 . . ?
C1G C6G H6G 119.5 . . ?
C6H C1H C2H 117.9(2) . . ?
C6H C1H C06 121.3(2) . . ?
C2H C1H C06 120.5(2) . . ?
C3H C2H C1H 121.2(2) . . ?
C3H C2H H2H 119.4 . . ?
C1H C2H H2H 119.4 . . ?
C4H C3H C2H 120.2(2) . . ?
C4H C3H H3H 119.9 . . ?
C2H C3H H3H 119.9 . . ?
C5H C4H C3H 119.3(2) . . ?
C5H C4H H4H 120.3 . . ?
C3H C4H H4H 120.3 . . ?
C4H C5H C6H 120.4(2) . . ?
C4H C5H H5H 119.8 . . ?
C6H C5H H5H 119.8 . . ?
C1H C6H C5H 120.8(2) . . ?
C1H C6H H6H 119.6 . . ?
C5H C6H H6H 119.6 . . ?
C6I C1I C2I 117.8(2) . . ?
C6I C1I C06 121.4(2) . . ?
C2I C1I C06 120.6(2) . . ?
C3I C2I C1I 121.1(2) . . ?
C3I C2I H2I 119.4 . . ?
C1I C2I H2I 119.4 . . ?
C2I C3I C4I 120.3(2) . . ?
C2I C3I H3I 119.8 . . ?
C4I C3I H3I 119.8 . . ?
C5I C4I C3I 119.2(2) . . ?
C5I C4I H4I 120.4 . . ?
C3I C4I H4I 120.4 . . ?
C4I C5I C6I 120.1(2) . . ?
C4I C5I H5I 119.9 . . ?
C6I C5I H5I 119.9 . . ?
C5I C6I C1I 121.3(2) . . ?
C5I C6I H6I 119.3 . . ?
C1I C6I H6I 119.3 . . ?
C07 O41 Zn1 123.50(15) . . ?
C07 O42 Zn4 139.8(2) . . ?
C07 O42 K1 144.59(14) . . ?
O42 C07 O41 124.7(2) . . ?
O42 C07 C08 119.87(19) . . ?
O41 C07 C08 115.30(19) . . ?
C1K C08 C1L 111.05(17) . . ?
C1K C08 C1J 107.90(18) . . ?
C1L C08 C1J 111.39(18) . . ?
C1K C08 C07 109.59(18) . . ?
C1L C08 C07 104.55(17) . . ?
C1J C08 C07 112.36(17) . . ?
C6J C1J C2J 117.2(2) . . ?
C6J C1J C08 123.2(2) . . ?
C2J C1J C08 119.48(19) . . ?
C3J C2J C1J 121.5(2) . . ?
C3J C2J H2J 119.3 . . ?
C1J C2J H2J 119.3 . . ?
C4J C3J C2J 120.4(2) . . ?
C4J C3J H3J 119.8 . . ?
C2J C3J H3J 119.8 . . ?
C5J C4J C3J 118.9(2) . . ?
C5J C4J H4J 120.6 . . ?
C3J C4J H4J 120.6 . . ?
C4J C5J C6J 121.1(2) . . ?
C4J C5J H5J 119.4 . . ?
C6J C5J H5J 119.4 . . ?
C5J C6J C1J 121.0(2) . . ?
C5J C6J H6J 119.5 . . ?
C1J C6J H6J 119.5 . . ?
C2K C1K C6K 118.0(2) . . ?
C2K C1K C08 123.1(2) . . ?
C6K C1K C08 118.69(19) . . ?
C2K C1K K1 94.17(15) . . ?
C6K C1K K1 71.24(14) . . ?
C08 C1K K1 107.77(13) . . ?
C1K C2K C3K 120.9(2) . . ?
C1K C2K H2K 119.6 . . ?
C3K C2K H2K 119.6 . . ?
C4K C3K C2K 120.4(2) . . ?
C4K C3K H3K 119.8 . . ?
C2K C3K H3K 119.8 . . ?
C3K C4K C5K 119.5(2) . . ?
C3K C4K H4K 120.3 . . ?
C5K C4K H4K 120.3 . . ?
C6K C5K C4K 119.9(2) . . ?
C6K C5K H5K 120.0 . . ?
C4K C5K H5K 120.0 . . ?
C5K C6K C1K 121.4(2) . . ?
C5K C6K K1 87.06(15) . . ?
C1K C6K K1 85.53(14) . . ?
C5K C6K H6K 119.3 . . ?
C1K C6K H6K 119.3 . . ?
K1 C6K H6K 97.6 . . ?
C2L C1L C6L 118.4(2) . . ?
C2L C1L C08 122.7(2) . . ?
C6L C1L C08 118.9(2) . . ?
C1L C2L C3L 120.6(2) . . ?
C1L C2L H2L 119.7 . . ?
C3L C2L H2L 119.7 . . ?
C4L C3L C2L 120.5(2) . . ?
C4L C3L H3L 119.8 . . ?
C2L C3L H3L 119.8 . . ?
C3L C4L C5L 119.4(2) . . ?
C3L C4L H4L 120.3 . . ?
C5L C4L H4L 120.3 . . ?
C6L C5L C4L 120.1(2) . . ?
C6L C5L H5L 120.0 . . ?
C4L C5L H5L 120.0 . . ?
C5L C6L C1L 121.1(2) . . ?
C5L C6L H6L 119.5 . . ?
C1L C6L H6L 119.5 . . ?
C09 O51 Zn2 106.66(15) . . ?
C09 O52 Zn4 139.2(2) . . ?
C09 O52 K1 129.60(15) . . ?
O52 C09 O51 122.1(2) . . ?
O52 C09 C10 121.3(2) . . ?
O51 C09 C10 116.6(2) . . ?
C1N C10 C1M 110.77(18) . . ?
C1N C10 C1O 110.82(18) . . ?
C1M C10 C1O 109.69(19) . . ?
C1N C10 C09 107.84(18) . . ?
C1M C10 C09 107.81(17) . . ?
C1O C10 C09 109.84(18) . . ?
C2M C1M C6M 117.9(2) . . ?
C2M C1M C10 121.1(2) . . ?
C6M C1M C10 120.9(2) . . ?
C3M C2M C1M 121.4(2) . . ?
C3M C2M H2M 119.3 . . ?
C1M C2M H2M 119.3 . . ?
C2M C3M C4M 120.2(2) . . ?
C2M C3M H3M 119.9 . . ?
C4M C3M H3M 119.9 . . ?
C3M C4M C5M 119.4(2) . . ?
C3M C4M H4M 120.3 . . ?
C5M C4M H4M 120.3 . . ?
C6M C5M C4M 120.3(2) . . ?
C6M C5M H5M 119.8 . . ?
C4M C5M H5M 119.8 . . ?
C5M C6M C1M 120.8(2) . . ?
C5M C6M H6M 119.6 . . ?
C1M C6M H6M 119.6 . . ?
C6N C1N C2N 118.4(2) . . ?
C6N C1N C10 122.5(2) . . ?
C2N C1N C10 119.1(2) . . ?
C6N C1N K1 84.90(14) . . ?
C2N C1N K1 76.00(14) . . ?
C10 C1N K1 108.56(13) . . ?
C3N C2N C1N 120.9(2) . . ?
C3N C2N K1 82.36(15) . . ?
C1N C2N K1 79.15(14) . . ?
C3N C2N H2N 119.6 . . ?
C1N C2N H2N 119.6 . . ?
K1 C2N H2N 109.0 . . ?
C2N C3N C4N 120.4(3) . . ?
C2N C3N K1 73.42(14) . . ?
C4N C3N K1 84.54(16) . . ?
C2N C3N H3N 119.8 . . ?
C4N C3N H3N 119.8 . . ?
K1 C3N H3N 112.5 . . ?
C5N C4N C3N 119.4(2) . . ?
C5N C4N K1 80.89(15) . . ?
C3N C4N K1 72.11(15) . . ?
C5N C4N H4N 120.3 . . ?
C3N C4N H4N 120.3 . . ?
K1 C4N H4N 117.5 . . ?
C4N C5N C6N 120.5(2) . . ?
C4N C5N H5N 119.7 . . ?
C6N C5N H5N 119.7 . . ?
C1N C6N C5N 120.5(2) . . ?
C1N C6N K1 71.37(13) . . ?
C5N C6N K1 82.87(15) . . ?
C1N C6N H6N 119.8 . . ?
C5N C6N H6N 119.8 . . ?
K1 C6N H6N 116.5 . . ?
C2O C1O C6O 118.1(2) . . ?
C2O C1O C10 121.1(2) . . ?
C6O C1O C10 120.6(2) . . ?
C3O C2O C1O 120.9(2) . . ?
C3O C2O H2O 119.5 . . ?
C1O C2O H2O 119.5 . . ?
C4O C3O C2O 120.5(2) . . ?
C4O C3O H3O 119.8 . . ?
C2O C3O H3O 119.8 . . ?
C3O C4O C5O 119.4(2) . . ?
C3O C4O H4O 120.3 . . ?
C5O C4O H4O 120.3 . . ?
C4O C5O C6O 120.4(3) . . ?
C4O C5O H5O 119.8 . . ?
C6O C5O H5O 119.8 . . ?
C5O C6O C1O 120.7(2) . . ?
C5O C6O H6O 119.6 . . ?
C1O C6O H6O 119.6 . . ?
C11 O61 Zn3 115.15(14) . . ?
C11 O62 Zn4 127.38(19) . . ?
C11 O62 K1 130.22(16) . . ?
O62 C11 O61 124.4(2) . . ?
O62 C11 C12 120.5(2) . . ?
O61 C11 C12 115.01(19) . . ?
C1R C12 C1P 111.11(19) . . ?
C1R C12 C1Q 111.89(18) . . ?
C1P C12 C1Q 110.24(18) . . ?
C1R C12 C11 107.91(18) . . ?
C1P C12 C11 105.46(17) . . ?
C1Q C12 C11 110.00(18) . . ?
C2P C1P C6P 118.0(2) . . ?
C2P C1P C12 121.7(2) . . ?
C6P C1P C12 120.3(2) . . ?
C1P C2P C3P 121.1(2) . . ?
C1P C2P H2P 119.5 . . ?
C3P C2P H2P 119.5 . . ?
C4P C3P C2P 120.5(2) . . ?
C4P C3P H3P 119.7 . . ?
C2P C3P H3P 119.7 . . ?
C3P C4P C5P 119.0(2) . . ?
C3P C4P H4P 120.5 . . ?
C5P C4P H4P 120.5 . . ?
C6P C5P C4P 120.3(2) . . ?
C6P C5P H5P 119.9 . . ?
C4P C5P H5P 119.9 . . ?
C5P C6P C1P 121.2(2) . . ?
C5P C6P H6P 119.4 . . ?
C1P C6P H6P 119.4 . . ?
C2Q C1Q C6Q 118.0(2) . . ?
C2Q C1Q C12 122.1(2) . . ?
C6Q C1Q C12 119.9(2) . . ?
C1Q C2Q C3Q 121.0(2) . . ?
C1Q C2Q H2Q 119.5 . . ?
C3Q C2Q H2Q 119.5 . . ?
C4Q C3Q C2Q 120.4(3) . . ?
C4Q C3Q H3Q 119.8 . . ?
C2Q C3Q H3Q 119.8 . . ?
C3Q C4Q C5Q 118.9(3) . . ?
C3Q C4Q H4Q 120.5 . . ?
C5Q C4Q H4Q 120.5 . . ?
C6Q C5Q C4Q 120.8(3) . . ?
C6Q C5Q H5Q 119.6 . . ?
C4Q C5Q H5Q 119.6 . . ?
C5Q C6Q C1Q 120.9(2) . . ?
C5Q C6Q H6Q 119.5 . . ?
C1Q C6Q H6Q 119.5 . . ?
C6R C1R C2R 117.9(2) . . ?
C6R C1R C12 122.5(2) . . ?
C2R C1R C12 119.6(2) . . ?
C6R C1R K1 78.84(13) . . ?
C2R C1R K1 81.58(14) . . ?
C12 C1R K1 107.76(13) . . ?
C3R C2R C1R 121.0(2) . . ?
C3R C2R K1 84.11(15) . . ?
C1R C2R K1 74.25(13) . . ?
C3R C2R H2R 119.5 . . ?
C1R C2R H2R 119.5 . . ?
K1 C2R H2R 112.3 . . ?
C2R C3R C4R 120.5(2) . . ?
C2R C3R K1 73.01(14) . . ?
C4R C3R K1 80.43(15) . . ?
C2R C3R H3R 119.8 . . ?
C4R C3R H3R 119.8 . . ?
K1 C3R H3R 117.5 . . ?
C5R C4R C3R 119.3(2) . . ?
C5R C4R H4R 120.3 . . ?
C3R C4R H4R 120.3 . . ?
C4R C5R C6R 120.5(2) . . ?
C4R C5R K1 83.26(15) . . ?
C6R C5R K1 72.54(13) . . ?
C4R C5R H5R 119.7 . . ?
C6R C5R H5R 119.7 . . ?
K1 C5R H5R 114.9 . . ?
C1R C6R C5R 120.8(2) . . ?
C1R C6R K1 77.03(13) . . ?
C5R C6R K1 83.74(14) . . ?
C1R C6R H6R 119.6 . . ?
C5R C6R H6R 119.6 . . ?
K1 C6R H6R 109.7 . . ?
C1S N1 Zn1 173.9(2) . . ?
N1 C1S C2S 178.8(3) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N2 C1T C2T 179.5(3) . . ?
C1T C2T H2T1 109.5 . . ?
C1T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
C1T C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
N3 C1U C2U 179.2(6) . . ?
C1U C2U H2U1 109.5 . . ?
C1U C2U H2U2 109.5 . . ?
H2U1 C2U H2U2 109.5 . . ?
C1U C2U H2U3 109.5 . . ?
H2U1 C2U H2U3 109.5 . . ?
H2U2 C2U H2U3 109.5 . . ?
N4 C1V C2V 179.1(4) . . ?
C1V C2V H2V1 109.5 . . ?
C1V C2V H2V2 109.5 . . ?
H2V1 C2V H2V2 109.5 . . ?
C1V C2V H2V3 109.5 . . ?
H2V1 C2V H2V3 109.5 . . ?
H2V2 C2V H2V3 109.5 . . ?
C2W1 C1W1 C1W1 120(2) . 2_556 ?
C2W1 C1W1 H1W1 107.3 . . ?
C1W1 C1W1 H1W1 107.3 2_556 . ?
C2W1 C1W1 H1W2 107.3 . . ?
C1W1 C1W1 H1W2 107.3 2_556 . ?
H1W1 C1W1 H1W2 106.9 . . ?
C1W1 C2W1 C3W1 128.5(19) . . ?
C1W1 C2W1 H2W1 105.2 . . ?
C3W1 C2W1 H2W1 105.2 . . ?
C1W1 C2W1 H2W2 105.2 . . ?
C3W1 C2W1 H2W2 105.2 . . ?
H2W1 C2W1 H2W2 105.9 . . ?
C2W1 C3W1 H3W1 109.5 . . ?
C2W1 C3W1 H3W2 109.5 . . ?
H3W1 C3W1 H3W2 109.5 . . ?
C2W1 C3W1 H3W3 109.5 . . ?
H3W1 C3W1 H3W3 109.5 . . ?
H3W2 C3W1 H3W3 109.5 . . ?
C2W2 C1W2 C1W2 107.1(13) . 2_556 ?
C2W2 C1W2 H1W3 110.3 . . ?
C1W2 C1W2 H1W3 110.3 2_556 . ?
C2W2 C1W2 H1W4 110.3 . . ?
C1W2 C1W2 H1W4 110.3 2_556 . ?
H1W3 C1W2 H1W4 108.6 . . ?
C3W2 C2W2 C1W2 121.0(13) . . ?
C3W2 C2W2 H2W3 107.1 . . ?
C1W2 C2W2 H2W3 107.1 . . ?
C3W2 C2W2 H2W4 107.1 . . ?
C1W2 C2W2 H2W4 107.1 . . ?
H2W3 C2W2 H2W4 106.8 . . ?
C2W2 C3W2 H3W4 109.5 . . ?
C2W2 C3W2 H3W5 109.5 . . ?
H3W4 C3W2 H3W5 109.5 . . ?
C2W2 C3W2 H3W6 109.5 . . ?
H3W4 C3W2 H3W6 109.5 . . ?
H3W5 C3W2 H3W6 109.5 . . ?
N51 C1X C2X 144.5(9) . . ?
C1X C2X H2X1 109.5 . . ?
C1X C2X H2X2 109.5 . . ?
H2X1 C2X H2X2 109.5 . . ?
C1X C2X H2X3 109.5 . . ?
H2X1 C2X H2X3 109.5 . . ?
H2X2 C2X H2X3 109.5 . . ?
N52 C3X C4X 144.2(15) . . ?
C3X C4X H4X1 109.5 . . ?
C3X C4X H4X2 109.5 . . ?
H4X1 C4X H4X2 109.5 . . ?
C3X C4X H4X3 109.5 . . ?
H4X1 C4X H4X3 109.5 . . ?
H4X2 C4X H4X3 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
O01 H01 O42 0.8399(11) 2.043(15) 2.801(5) 150(3) .
O01 H01 O52 0.8399(11) 2.51(2) 2.974(3) 115(2) .
O01 H01 O62 0.8399(11) 2.55(2) 2.960(5) 111(2) .
C2S H2S2 N4 0.98 2.52 3.333(5) 140.1 2_665
C2T H2T1 O11 0.98 2.59 3.436(3) 144.1 .
C2V H2V3 N2 0.98 2.50 3.290(4) 137.1 2_665

_refine_diff_density_max         1.552
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1996848'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Faculty of Chemistry, Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2020-04-14 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C124 H96 N2 O13 Zn4, 5(C2 H3 N)'
_chemical_formula_sum            'C134 H111 N7 O13 Zn4'
_chemical_formula_weight         2288.77

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.610(3)
_cell_length_b                   15.338(4)
_cell_length_c                   29.649(8)
_cell_angle_alpha                92.10(3)
_cell_angle_beta                 97.87(3)
_cell_angle_gamma                112.25(3)
_cell_volume                     5648(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17275
_cell_measurement_theta_min      2.7938
_cell_measurement_theta_max      29.9922

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             2376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.907
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'KUMA KM4 CCD κ-geometry diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49124
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.799
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             24365
_reflns_number_gt                14784
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
The disordered atoms of acetonitrile molecules were refined isotropically
(N61 > C2X1, N62 > C2X2, N71 > C2Y1, N72 > C2Y2). These molecules  were also  
restrained  using  similarity restraints.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24365
_refine_ls_number_parameters     1426
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1279
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_restrained_S_all      0.927
_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_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 0.66503(3) 0.28256(3) 0.23866(2) 0.01889(10) Uani 1 1 d . . . . .
Zn2 Zn 0.89984(3) 0.43919(3) 0.22975(2) 0.01781(10) Uani 1 1 d . . . . .
Zn3 Zn 0.78481(3) 0.46674(3) 0.31060(2) 0.01860(10) Uani 1 1 d . . . . .
Zn4 Zn 0.69595(3) 0.49343(3) 0.21092(2) 0.01754(10) Uani 1 1 d . . . . .
O01 O 0.76234(17) 0.42304(16) 0.24705(8) 0.0186(5) Uani 1 1 d . . . . .
O11 O 0.73160(18) 0.25654(17) 0.18308(8) 0.0220(6) Uani 1 1 d . . . . .
O12 O 0.91032(18) 0.33424(17) 0.19509(8) 0.0221(6) Uani 1 1 d . . . . .
C01 C 0.8232(3) 0.2657(2) 0.17673(12) 0.0183(8) Uani 1 1 d . . . . .
C02 C 0.8368(3) 0.1855(2) 0.14834(12) 0.0200(8) Uani 1 1 d . . . . .
C1A C 0.9146(3) 0.2206(3) 0.11409(12) 0.0220(8) Uani 1 1 d . . . . .
C2A C 0.9563(3) 0.1611(3) 0.09481(13) 0.0276(9) Uani 1 1 d . . . . .
H2A H 0.9400 0.0998 0.1047 0.033 Uiso 1 1 calc R U . . .
C3A C 1.0208(3) 0.1887(3) 0.06160(14) 0.0320(10) Uani 1 1 d . . . . .
H3A H 1.0483 0.1464 0.0491 0.038 Uiso 1 1 calc R U . . .
C4A C 1.0453(3) 0.2767(3) 0.04655(14) 0.0345(10) Uani 1 1 d . . . . .
H4A H 1.0912 0.2965 0.0243 0.041 Uiso 1 1 calc R U . . .
CA C 1.0023(3) 0.3363(3) 0.06430(13) 0.0312(9) Uani 1 1 d . . . . .
H5A H 1.0174 0.3969 0.0535 0.037 Uiso 1 1 calc R U . . .
C6A C 0.9375(3) 0.3087(3) 0.09761(12) 0.0221(8) Uani 1 1 d . . . . .
H6A H 0.9084 0.3505 0.1093 0.027 Uiso 1 1 calc R U . . .
C1B C 0.8765(3) 0.1354(2) 0.18700(12) 0.0214(8) Uani 1 1 d . . . . .
C2B C 0.8040(3) 0.0885(2) 0.21544(12) 0.0224(8) Uani 1 1 d . . . . .
H2B H 0.7322 0.0853 0.2094 0.027 Uiso 1 1 calc R U . . .
C3B C 0.8346(3) 0.0467(3) 0.25225(13) 0.0278(9) Uani 1 1 d . . . . .
H3B H 0.7841 0.0148 0.2713 0.033 Uiso 1 1 calc R U . . .
C4B C 0.9391(3) 0.0512(3) 0.26139(14) 0.0328(10) Uani 1 1 d . . . . .
H4B H 0.9600 0.0205 0.2860 0.039 Uiso 1 1 calc R U . . .
C5B C 1.0121(3) 0.1005(3) 0.23453(14) 0.0352(10) Uani 1 1 d . . . . .
H5B H 1.0843 0.1052 0.2412 0.042 Uiso 1 1 calc R U . . .
C6B C 0.9821(3) 0.1435(3) 0.19774(13) 0.0286(9) Uani 1 1 d . . . . .
H6B H 1.0340 0.1786 0.1799 0.034 Uiso 1 1 calc R U . . .
C1C C 0.7289(3) 0.1190(3) 0.11939(12) 0.0204(8) Uani 1 1 d . . . . .
C2C C 0.6631(3) 0.1564(3) 0.09375(13) 0.0283(9) Uani 1 1 d . . . . .
H2C H 0.6815 0.2229 0.0965 0.034 Uiso 1 1 calc R U . . .
C3C C 0.5714(3) 0.0983(3) 0.06445(13) 0.0331(10) Uani 1 1 d . . . . .
H3C H 0.5273 0.1252 0.0475 0.040 Uiso 1 1 calc R U . . .
C4C C 0.5433(3) 0.0024(3) 0.05955(14) 0.0375(11) Uani 1 1 d . . . . .
H4C H 0.4802 -0.0373 0.0394 0.045 Uiso 1 1 calc R U . . .
C5C C 0.6082(3) -0.0361(3) 0.08445(14) 0.0347(10) Uani 1 1 d . . . . .
H5C H 0.5900 -0.1025 0.0811 0.042 Uiso 1 1 calc R U . . .
C6C C 0.6998(3) 0.0220(3) 0.11421(13) 0.0252(8) Uani 1 1 d . . . . .
H6C H 0.7431 -0.0052 0.1313 0.030 Uiso 1 1 calc R U . . .
O21 O 0.58702(18) 0.28947(17) 0.29410(8) 0.0212(6) Uani 1 1 d . . . . .
O22 O 0.71290(18) 0.37896(17) 0.35221(8) 0.0205(5) Uani 1 1 d . . . . .
C03 C 0.6235(3) 0.3114(3) 0.33570(12) 0.0210(8) Uani 1 1 d . . . . .
C04 C 0.5628(3) 0.2491(2) 0.37063(12) 0.0211(8) Uani 1 1 d . . . . .
C1D C 0.6102(3) 0.1717(3) 0.37099(13) 0.0258(9) Uani 1 1 d . . . . .
C2D C 0.7090(3) 0.1878(3) 0.39858(13) 0.0289(9) Uani 1 1 d . . . . .
H2D H 0.7437 0.2437 0.4190 0.035 Uiso 1 1 calc R U . . .
C3D C 0.7561(3) 0.1221(3) 0.39613(15) 0.0379(11) Uani 1 1 d . . . . .
H3D H 0.8224 0.1329 0.4152 0.045 Uiso 1 1 calc R U . . .
C4D C 0.7071(4) 0.0407(3) 0.36594(16) 0.0435(12) Uani 1 1 d . . . . .
H4D H 0.7388 -0.0047 0.3647 0.052 Uiso 1 1 calc R U . . .
C5D C 0.6114(4) 0.0265(3) 0.33767(15) 0.0387(11) Uani 1 1 d . . . . .
H5D H 0.5780 -0.0282 0.3164 0.046 Uiso 1 1 calc R U . . .
C6D C 0.5639(3) 0.0922(3) 0.34030(14) 0.0319(10) Uani 1 1 d . . . . .
H6D H 0.4985 0.0819 0.3206 0.038 Uiso 1 1 calc R U . . .
C1E C 0.4392(3) 0.2086(3) 0.35670(12) 0.0248(9) Uani 1 1 d . . . . .
C2E C 0.3875(3) 0.2559(3) 0.33010(13) 0.0270(9) Uani 1 1 d . . . . .
H2E H 0.4285 0.3104 0.3166 0.032 Uiso 1 1 calc R U . . .
C3E C 0.2749(3) 0.2238(3) 0.32307(14) 0.0295(9) Uani 1 1 d . . . . .
H3E H 0.2400 0.2561 0.3045 0.035 Uiso 1 1 calc R U . . .
C4E C 0.2152(3) 0.1463(3) 0.34278(14) 0.0362(10) Uani 1 1 d . . . . .
H4E H 0.1390 0.1251 0.3382 0.043 Uiso 1 1 calc R U . . .
C5E C 0.2663(3) 0.0990(3) 0.36942(14) 0.0391(11) Uani 1 1 d . . . . .
H5E H 0.2248 0.0449 0.3830 0.047 Uiso 1 1 calc R U . . .
C6E C 0.3783(3) 0.1298(3) 0.37652(13) 0.0336(10) Uani 1 1 d . . . . .
H6E H 0.4127 0.0967 0.3949 0.040 Uiso 1 1 calc R U . . .
C1F C 0.5820(3) 0.3041(3) 0.41758(13) 0.0245(9) Uani 1 1 d . . . . .
C2F C 0.5836(3) 0.3953(3) 0.41991(13) 0.0292(9) Uani 1 1 d . . . . .
H2F H 0.5818 0.4258 0.3927 0.035 Uiso 1 1 calc R U . . .
C3F C 0.5877(3) 0.4428(3) 0.46167(15) 0.0408(11) Uani 1 1 d . . . . .
H3F H 0.5887 0.5051 0.4628 0.049 Uiso 1 1 calc R U . . .
C4F C 0.5904(3) 0.3984(4) 0.50149(14) 0.0424(12) Uani 1 1 d . . . . .
H4F H 0.5944 0.4304 0.5301 0.051 Uiso 1 1 calc R U . . .
C5F C 0.5874(3) 0.3082(4) 0.49925(14) 0.0403(11) Uani 1 1 d . . . . .
H5F H 0.5887 0.2775 0.5265 0.048 Uiso 1 1 calc R U . . .
C6F C 0.5825(3) 0.2611(3) 0.45797(13) 0.0307(10) Uani 1 1 d . . . . .
H6F H 0.5794 0.1982 0.4571 0.037 Uiso 1 1 calc R U . . .
O31 O 1.02169(18) 0.49895(17) 0.28037(8) 0.0226(6) Uani 1 1 d . . . . .
O32 O 0.93902(18) 0.53023(18) 0.33487(8) 0.0251(6) Uani 1 1 d . . . . .
C05 C 1.0223(3) 0.5434(3) 0.31706(12) 0.0191(8) Uani 1 1 d . . . . .
C06 C 1.1315(3) 0.6160(3) 0.34298(12) 0.0201(8) Uani 1 1 d . . . . .
C1G C 1.1827(3) 0.6989(3) 0.31405(12) 0.0201(8) Uani 1 1 d . . . . .
C2G C 1.1676(3) 0.6888(3) 0.26621(13) 0.0250(9) Uani 1 1 d . . . . .
H2G H 1.1218 0.6296 0.2500 0.030 Uiso 1 1 calc R U . . .
C3G C 1.2189(3) 0.7642(3) 0.24247(14) 0.0301(9) Uani 1 1 d . . . . .
H3G H 1.2079 0.7564 0.2100 0.036 Uiso 1 1 calc R U . . .
C4G C 1.2858(3) 0.8504(3) 0.26527(15) 0.0358(10) Uani 1 1 d . . . . .
H4G H 1.3192 0.9024 0.2486 0.043 Uiso 1 1 calc R U . . .
C5G C 1.3041(3) 0.8610(3) 0.31226(15) 0.0353(10) Uani 1 1 d . . . . .
H5G H 1.3520 0.9198 0.3283 0.042 Uiso 1 1 calc R U . . .
C6G C 1.2522(3) 0.7855(3) 0.33611(14) 0.0290(9) Uani 1 1 d . . . . .
H6G H 1.2648 0.7935 0.3686 0.035 Uiso 1 1 calc R U . . .
C1H C 1.1133(3) 0.6574(3) 0.38786(12) 0.0207(8) Uani 1 1 d . . . . .
C2H C 1.1642(3) 0.6496(3) 0.43053(12) 0.0242(8) Uani 1 1 d . . . . .
H2H H 1.2095 0.6150 0.4326 0.029 Uiso 1 1 calc R U . . .
C3H C 1.1501(3) 0.6915(3) 0.47018(13) 0.0317(10) Uani 1 1 d . . . . .
H3H H 1.1861 0.6858 0.4991 0.038 Uiso 1 1 calc R U . . .
C4H C 1.0842(3) 0.7412(3) 0.46770(14) 0.0327(10) Uani 1 1 d . . . . .
H4H H 1.0740 0.7695 0.4948 0.039 Uiso 1 1 calc R U . . .
C5H C 1.0330(3) 0.7498(3) 0.42564(13) 0.0294(9) Uani 1 1 d . . . . .
H5H H 0.9873 0.7839 0.4238 0.035 Uiso 1 1 calc R U . . .
C6H C 1.0478(3) 0.7090(3) 0.38622(13) 0.0241(8) Uani 1 1 d . . . . .
H6H H 1.0129 0.7162 0.3574 0.029 Uiso 1 1 calc R U . . .
C1I C 1.2062(3) 0.5619(3) 0.35359(11) 0.0185(8) Uani 1 1 d . . . . .
C2I C 1.1636(3) 0.4714(3) 0.36693(13) 0.0265(9) Uani 1 1 d . . . . .
H2I H 1.0882 0.4419 0.3666 0.032 Uiso 1 1 calc R U . . .
C3I C 1.2285(3) 0.4224(3) 0.38079(14) 0.0302(9) Uani 1 1 d . . . . .
H3I H 1.1975 0.3599 0.3894 0.036 Uiso 1 1 calc R U . . .
C4I C 1.3387(3) 0.4654(3) 0.38188(13) 0.0289(9) Uani 1 1 d . . . . .
H4I H 1.3837 0.4327 0.3914 0.035 Uiso 1 1 calc R U . . .
C5I C 1.3824(3) 0.5557(3) 0.36916(12) 0.0259(9) Uani 1 1 d . . . . .
H5I H 1.4581 0.5855 0.3704 0.031 Uiso 1 1 calc R U . . .
C6I C 1.3172(3) 0.6040(3) 0.35450(12) 0.0242(8) Uani 1 1 d . . . . .
H6I H 1.3484 0.6657 0.3451 0.029 Uiso 1 1 calc R U . . .
O41 O 0.53568(18) 0.28442(17) 0.19466(8) 0.0232(6) Uani 1 1 d . . . . .
O42 O 0.55494(18) 0.42799(17) 0.17501(8) 0.0231(6) Uani 1 1 d . . . . .
C07 C 0.5000(3) 0.3408(3) 0.17794(12) 0.0191(8) Uani 1 1 d . . . . .
C08 C 0.3783(3) 0.3061(2) 0.15749(12) 0.0190(8) Uani 1 1 d . . . . .
C1J C 0.3156(3) 0.2008(3) 0.16339(13) 0.0235(8) Uani 1 1 d . . . . .
C2J C 0.3254(3) 0.1688(3) 0.20672(14) 0.0286(9) Uani 1 1 d . . . . .
H2J H 0.3756 0.2103 0.2313 0.034 Uiso 1 1 calc R U . . .
C3J C 0.2629(3) 0.0775(3) 0.21420(16) 0.0339(10) Uani 1 1 d . . . . .
H3J H 0.2710 0.0567 0.2438 0.041 Uiso 1 1 calc R U . . .
C4J C 0.1892(3) 0.0163(3) 0.17946(17) 0.0388(11) Uani 1 1 d . . . . .
H4J H 0.1472 -0.0465 0.1849 0.047 Uiso 1 1 calc R U . . .
C5J C 0.1765(3) 0.0460(3) 0.13719(17) 0.0385(11) Uani 1 1 d . . . . .
H5J H 0.1249 0.0039 0.1132 0.046 Uiso 1 1 calc R U . . .
C6J C 0.2390(3) 0.1383(3) 0.12879(14) 0.0294(9) Uani 1 1 d . . . . .
H6J H 0.2290 0.1584 0.0992 0.035 Uiso 1 1 calc R U . . .
C1K C 0.3261(3) 0.3592(3) 0.18491(12) 0.0205(8) Uani 1 1 d . . . . .
C2K C 0.3736(3) 0.4057(3) 0.22820(13) 0.0258(9) Uani 1 1 d . . . . .
H2K H 0.4442 0.4114 0.2404 0.031 Uiso 1 1 calc R U . . .
C3K C 0.3192(3) 0.4437(3) 0.25364(14) 0.0313(9) Uani 1 1 d . . . . .
H3K H 0.3529 0.4746 0.2833 0.038 Uiso 1 1 calc R U . . .
C4K C 0.2173(3) 0.4376(3) 0.23695(14) 0.0320(10) Uani 1 1 d . . . . .
H4K H 0.1808 0.4647 0.2546 0.038 Uiso 1 1 calc R U . . .
C5K C 0.1690(3) 0.3912(3) 0.19393(14) 0.0303(9) Uani 1 1 d . . . . .
H5K H 0.0983 0.3858 0.1819 0.036 Uiso 1 1 calc R U . . .
C6K C 0.2228(3) 0.3526(3) 0.16843(13) 0.0240(8) Uani 1 1 d . . . . .
H6K H 0.1884 0.3208 0.1390 0.029 Uiso 1 1 calc R U . . .
C1L C 0.3787(3) 0.3292(3) 0.10726(12) 0.0216(8) Uani 1 1 d . . . . .
C2L C 0.3654(3) 0.4093(3) 0.09233(13) 0.0274(9) Uani 1 1 d . . . . .
H2L H 0.3485 0.4485 0.1129 0.033 Uiso 1 1 calc R U . . .
C3L C 0.3762(3) 0.4334(3) 0.04812(14) 0.0356(10) Uani 1 1 d . . . . .
H3L H 0.3672 0.4888 0.0386 0.043 Uiso 1 1 calc R U . . .
C4L C 0.4002(3) 0.3761(3) 0.01794(14) 0.0381(11) Uani 1 1 d . . . . .
H4L H 0.4074 0.3919 -0.0124 0.046 Uiso 1 1 calc R U . . .
C5L C 0.4136(3) 0.2957(3) 0.03212(14) 0.0367(11) Uani 1 1 d . . . . .
H5L H 0.4286 0.2557 0.0113 0.044 Uiso 1 1 calc R U . . .
C6L C 0.4050(3) 0.2737(3) 0.07660(13) 0.0282(9) Uani 1 1 d . . . . .
H6L H 0.4173 0.2199 0.0864 0.034 Uiso 1 1 calc R U . . .
O51 O 0.93571(18) 0.53517(17) 0.18547(8) 0.0227(6) Uani 1 1 d . . . . .
O52 O 0.79125(18) 0.57218(17) 0.17105(8) 0.0233(6) Uani 1 1 d . . . . .
C09 C 0.8794(3) 0.5706(3) 0.16218(12) 0.0206(8) Uani 1 1 d . . . . .
C10 C 0.9144(3) 0.6131(3) 0.11742(12) 0.0192(8) Uani 1 1 d . . . . .
C1M C 0.8824(3) 0.6985(3) 0.11072(12) 0.0226(8) Uani 1 1 d . . . . .
C2M C 0.9082(3) 0.7676(3) 0.14647(14) 0.0290(9) Uani 1 1 d . . . . .
H2M H 0.9393 0.7589 0.1758 0.035 Uiso 1 1 calc R U . . .
C3M C 0.8893(3) 0.8496(3) 0.14029(15) 0.0370(11) Uani 1 1 d . . . . .
H3M H 0.9073 0.8966 0.1652 0.044 Uiso 1 1 calc R U . . .
C4M C 0.8444(3) 0.8625(3) 0.09782(16) 0.0381(11) Uani 1 1 d . . . . .
H4M H 0.8332 0.9193 0.0933 0.046 Uiso 1 1 calc R U . . .
C5M C 0.8159(3) 0.7942(3) 0.06217(15) 0.0334(10) Uani 1 1 d . . . . .
H5M H 0.7839 0.8029 0.0330 0.040 Uiso 1 1 calc R U . . .
C6M C 0.8339(3) 0.7119(3) 0.06868(13) 0.0256(9) Uani 1 1 d . . . . .
H6M H 0.8126 0.6640 0.0440 0.031 Uiso 1 1 calc R U . . .
C1N C 0.8546(3) 0.5328(3) 0.07826(12) 0.0207(8) Uani 1 1 d . . . . .
C2N C 0.7529(3) 0.4631(3) 0.08001(13) 0.0278(9) Uani 1 1 d . . . . .
H2N H 0.7201 0.4633 0.1063 0.033 Uiso 1 1 calc R U . . .
C3N C 0.6996(3) 0.3936(3) 0.04382(13) 0.0298(9) Uani 1 1 d . . . . .
H3N H 0.6311 0.3464 0.0458 0.036 Uiso 1 1 calc R U . . .
C4N C 0.7446(3) 0.3923(3) 0.00534(13) 0.0287(9) Uani 1 1 d . . . . .
H4N H 0.7081 0.3444 -0.0193 0.034 Uiso 1 1 calc R U . . .
C5N C 0.8434(3) 0.4613(3) 0.00288(13) 0.0291(9) Uani 1 1 d . . . . .
H5N H 0.8745 0.4617 -0.0240 0.035 Uiso 1 1 calc R U . . .
C6N C 0.8987(3) 0.5307(3) 0.03903(12) 0.0242(8) Uani 1 1 d . . . . .
H6N H 0.9674 0.5772 0.0368 0.029 Uiso 1 1 calc R U . . .
C1O C 1.0372(3) 0.6450(3) 0.11866(12) 0.0217(8) Uani 1 1 d . . . . .
C2O C 1.0856(3) 0.5796(3) 0.12575(12) 0.0281(9) Uani 1 1 d . . . . .
H2O H 1.0435 0.5169 0.1314 0.034 Uiso 1 1 calc R U . . .
C3O C 1.1953(3) 0.6059(3) 0.12456(13) 0.0361(11) Uani 1 1 d . . . . .
H3O H 1.2273 0.5612 0.1301 0.043 Uiso 1 1 calc R U . . .
C4O C 1.2572(3) 0.6952(4) 0.11555(14) 0.0406(12) Uani 1 1 d . . . . .
H4O H 1.3314 0.7121 0.1142 0.049 Uiso 1 1 calc R U . . .
C5O C 1.2105(3) 0.7602(4) 0.10853(14) 0.0421(12) Uani 1 1 d . . . . .
H5O H 1.2533 0.8225 0.1026 0.051 Uiso 1 1 calc R U . . .
C6O C 1.1008(3) 0.7359(3) 0.11000(13) 0.0300(9) Uani 1 1 d . . . . .
H6O H 1.0699 0.7816 0.1051 0.036 Uiso 1 1 calc R U . . .
O61 O 0.7399(2) 0.57300(18) 0.32060(8) 0.0291(6) Uani 1 1 d . . . . .
O62 O 0.67325(19) 0.58826(18) 0.24994(8) 0.0242(6) Uani 1 1 d . . . . .
C11 C 0.7052(3) 0.6162(2) 0.29128(13) 0.0203(8) Uani 1 1 d . . . . .
C12 C 0.7104(3) 0.7165(2) 0.30700(12) 0.0206(8) Uani 1 1 d . . . . .
C1P C 0.6354(3) 0.7407(3) 0.27064(13) 0.0236(8) Uani 1 1 d . . . . .
C2P C 0.6708(3) 0.8165(3) 0.24528(14) 0.0318(10) Uani 1 1 d . . . . .
H2P H 0.7454 0.8552 0.2491 0.038 Uiso 1 1 calc R U . . .
C3P C 0.5979(3) 0.8370(3) 0.21389(15) 0.0390(11) Uani 1 1 d . . . . .
H3P H 0.6230 0.8898 0.1967 0.047 Uiso 1 1 calc R U . . .
C4P C 0.4889(3) 0.7805(3) 0.20782(16) 0.0411(11) Uani 1 1 d . . . . .
H4P H 0.4391 0.7953 0.1871 0.049 Uiso 1 1 calc R U . . .
C5P C 0.4536(3) 0.7027(3) 0.23220(15) 0.0364(11) Uani 1 1 d . . . . .
H5P H 0.3794 0.6626 0.2275 0.044 Uiso 1 1 calc R U . . .
C6P C 0.5250(3) 0.6828(3) 0.26328(14) 0.0291(9) Uani 1 1 d . . . . .
H6P H 0.4995 0.6292 0.2800 0.035 Uiso 1 1 calc R U . . .
C1Q C 0.8303(3) 0.7809(3) 0.30819(12) 0.0215(8) Uani 1 1 d . . . . .
C2Q C 0.8865(3) 0.8520(3) 0.34360(12) 0.0232(8) Uani 1 1 d . . . . .
H2Q H 0.8500 0.8631 0.3669 0.028 Uiso 1 1 calc R U . . .
C3Q C 0.9954(3) 0.9072(3) 0.34535(13) 0.0269(9) Uani 1 1 d . . . . .
H3Q H 1.0325 0.9549 0.3700 0.032 Uiso 1 1 calc R U . . .
C4Q C 1.0498(3) 0.8930(3) 0.31158(13) 0.0272(9) Uani 1 1 d . . . . .
H4Q H 1.1243 0.9299 0.3130 0.033 Uiso 1 1 calc R U . . .
C5Q C 0.9944(3) 0.8244(3) 0.27565(13) 0.0276(9) Uani 1 1 d . . . . .
H5Q H 1.0310 0.8149 0.2520 0.033 Uiso 1 1 calc R U . . .
C6Q C 0.8861(3) 0.7692(3) 0.27356(13) 0.0256(9) Uani 1 1 d . . . . .
H6Q H 0.8492 0.7229 0.2484 0.031 Uiso 1 1 calc R U . . .
C1R C 0.6798(3) 0.7245(3) 0.35448(13) 0.0260(9) Uani 1 1 d . . . . .
C2R C 0.7188(3) 0.6868(3) 0.39180(14) 0.0333(10) Uani 1 1 d . . . . .
H2R H 0.7607 0.6508 0.3873 0.040 Uiso 1 1 calc R U . . .
C3R C 0.6972(4) 0.7011(3) 0.43521(15) 0.0444(12) Uani 1 1 d . . . . .
H3R H 0.7242 0.6748 0.4601 0.053 Uiso 1 1 calc R U . . .
C4R C 0.6364(4) 0.7536(3) 0.44244(17) 0.0449(12) Uani 1 1 d . . . . .
H4R H 0.6210 0.7627 0.4721 0.054 Uiso 1 1 calc R U . . .
C5R C 0.5989(3) 0.7922(3) 0.40669(16) 0.0415(12) Uani 1 1 d . . . . .
H5R H 0.5586 0.8295 0.4116 0.050 Uiso 1 1 calc R U . . .
C6R C 0.6196(3) 0.7769(3) 0.36296(15) 0.0334(10) Uani 1 1 d . . . . .
H6R H 0.5917 0.8031 0.3383 0.040 Uiso 1 1 calc R U . . .
N1 N 0.7921(2) 0.2605(2) 0.28563(11) 0.0270(7) Uani 1 1 d . . . . .
C1S C 0.8646(3) 0.2521(3) 0.30628(13) 0.0274(9) Uani 1 1 d . . . . .
C2S C 0.9578(3) 0.2425(3) 0.33240(16) 0.0450(12) Uani 1 1 d . . . . .
H2S1 H 1.0210 0.2733 0.3178 0.067 Uiso 1 1 calc R U . . .
H2S2 H 0.9445 0.1752 0.3334 0.067 Uiso 1 1 calc R U . . .
H2S3 H 0.9708 0.2724 0.3636 0.067 Uiso 1 1 calc R U . . .
N2 N 0.5717(2) 0.1304(2) 0.22879(11) 0.0272(7) Uani 1 1 d . . . . .
C1T C 0.5116(3) 0.0729(3) 0.20102(15) 0.0320(10) Uani 1 1 d . . . . .
C2T C 0.4392(3) 0.0043(3) 0.16484(14) 0.0401(11) Uani 1 1 d . . . . .
H2T1 H 0.3891 0.0296 0.1491 0.060 Uiso 1 1 calc R U . . .
H2T2 H 0.3988 -0.0540 0.1778 0.060 Uiso 1 1 calc R U . . .
H2T3 H 0.4806 -0.0094 0.1430 0.060 Uiso 1 1 calc R U . . .
N3 N 0.4996(3) 0.7138(3) 0.07794(12) 0.0372(9) Uani 1 1 d . . . . .
C1U C 0.5416(3) 0.6811(3) 0.10359(15) 0.0316(10) Uani 1 1 d . . . . .
C2U C 0.5975(3) 0.6397(3) 0.13657(15) 0.0358(10) Uani 1 1 d . . . . .
H2U1 H 0.6738 0.6630 0.1336 0.054 Uiso 1 1 calc R U . . .
H2U2 H 0.5655 0.5706 0.1306 0.054 Uiso 1 1 calc R U . . .
H2U3 H 0.5906 0.6578 0.1677 0.054 Uiso 1 1 calc R U . . .
N4 N 0.9717(4) 0.3703(3) 0.43204(15) 0.0637(14) Uani 1 1 d . . . . .
C1V C 0.9357(4) 0.4258(4) 0.43732(16) 0.0531(15) Uani 1 1 d . . . . .
C2V C 0.8873(4) 0.4935(4) 0.44362(16) 0.0519(14) Uani 1 1 d . . . . .
H2V1 H 0.8095 0.4632 0.4332 0.078 Uiso 1 1 calc R U . . .
H2V2 H 0.9183 0.5471 0.4259 0.078 Uiso 1 1 calc R U . . .
H2V3 H 0.9012 0.5162 0.4761 0.078 Uiso 1 1 calc R U . . .
N5 N 0.5789(6) 0.0820(5) 0.5540(2) 0.122(2) Uani 1 1 d . . . . .
C1W C 0.6267(6) 0.0502(5) 0.5317(2) 0.081(2) Uani 1 1 d . . . . .
C2W C 0.6840(7) 0.0117(5) 0.5068(3) 0.111(3) Uani 1 1 d . . . . .
H2W1 H 0.7469 0.0111 0.5271 0.166 Uiso 1 1 calc R U . . .
H2W2 H 0.7076 0.0503 0.4817 0.166 Uiso 1 1 calc R U . . .
H2W3 H 0.6373 -0.0531 0.4943 0.166 Uiso 1 1 calc R U . . .
N61 N 0.8507(10) -0.0318(9) -0.0155(4) 0.107(4) Uiso 0.5 1 d D . P A 1
C1X1 C 0.8138(10) 0.0236(8) -0.0114(4) 0.059(3) Uiso 0.5 1 d D . P A 1
C2X1 C 0.7733(11) 0.0954(10) -0.0065(5) 0.065(4) Uiso 0.5 1 d D . P A 1
H2X1 H 0.7466 0.0928 0.0227 0.098 Uiso 0.5 1 calc R U P A 1
H2X2 H 0.7143 0.0857 -0.0317 0.098 Uiso 0.5 1 calc R U P A 1
H2X3 H 0.8309 0.1575 -0.0071 0.098 Uiso 0.5 1 calc R U P A 1
N62 N 0.7457(18) -0.0397(13) -0.0212(7) 0.197(8) Uiso 0.5 1 d D . P B 2
C1X2 C 0.7494(15) 0.0383(11) -0.0190(6) 0.110(6) Uiso 0.5 1 d D . P B 2
C2X2 C 0.7772(11) 0.1381(9) -0.0047(5) 0.069(4) Uiso 0.5 1 d D . P B 2
H2X4 H 0.7898 0.1480 0.0288 0.103 Uiso 0.5 1 calc R U P B 2
H2X5 H 0.7178 0.1563 -0.0170 0.103 Uiso 0.5 1 calc R U P B 2
H2X6 H 0.8425 0.1770 -0.0163 0.103 Uiso 0.5 1 calc R U P B 2
N71 N 1.076(2) 1.018(2) 0.5402(10) 0.254(12) Uiso 0.5 1 d D . P C 1
C1Y1 C 0.991(2) 0.956(2) 0.5257(10) 0.212(12) Uiso 0.5 1 d D . P C 1
C2Y1 C 0.894(2) 0.870(2) 0.5184(10) 0.247(14) Uiso 0.5 1 d D . P C 1
H2Y1 H 0.8321 0.8852 0.5218 0.371 Uiso 0.5 1 calc R U P C 1
H2Y2 H 0.9015 0.8265 0.5410 0.371 Uiso 0.5 1 calc R U P C 1
H2Y3 H 0.8846 0.8393 0.4876 0.371 Uiso 0.5 1 calc R U P C 1
N72 N 1.0424(15) 0.9654(14) 0.5672(6) 0.165(7) Uiso 0.5 1 d D . P D 2
C1Y2 C 0.9706(14) 0.8910(12) 0.5603(6) 0.112(5) Uiso 0.5 1 d D . P D 2
C2Y2 C 0.8811(14) 0.8055(12) 0.5425(7) 0.130(6) Uiso 0.5 1 d D . P D 2
H2Y4 H 0.8608 0.8068 0.5096 0.195 Uiso 0.5 1 calc R U P D 2
H2Y5 H 0.8202 0.7998 0.5580 0.195 Uiso 0.5 1 calc R U P D 2
H2Y6 H 0.9011 0.7512 0.5477 0.195 Uiso 0.5 1 calc R U 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 O01 2.042(2) . ?
Zn1 O41 2.053(2) . ?
Zn1 O11 2.081(2) . ?
Zn1 O21 2.095(2) . ?
Zn1 N2 2.179(3) . ?
Zn1 N1 2.206(3) . ?
Zn2 O01 1.936(2) . ?
Zn2 O12 1.939(2) . ?
Zn2 O51 1.975(3) . ?
Zn2 O31 1.977(2) . ?
Zn2 Zn3 3.1353(10) . ?
Zn3 O01 1.920(2) . ?
Zn3 O22 1.936(2) . ?
Zn3 O32 1.964(2) . ?
Zn3 O61 1.971(3) . ?
Zn3 Zn4 3.1383(11) . ?
Zn4 O01 1.920(2) . ?
Zn4 O42 1.931(2) . ?
Zn4 O62 1.966(2) . ?
Zn4 O52 1.969(2) . ?
O11 C01 1.242(4) . ?
O12 C01 1.282(4) . ?
C01 C02 1.547(5) . ?
C02 C1A 1.531(5) . ?
C02 C1C 1.546(5) . ?
C02 C1B 1.551(5) . ?
C1A C2A 1.387(5) . ?
C1A C6A 1.390(5) . ?
C2A C3A 1.380(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.370(6) . ?
C3A H3A 0.9500 . ?
C4A CA 1.381(5) . ?
C4A H4A 0.9500 . ?
CA C6A 1.385(5) . ?
CA H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1B C6B 1.385(5) . ?
C1B C2B 1.392(5) . ?
C2B C3B 1.381(5) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.384(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.373(6) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.388(5) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C1C C6C 1.383(5) . ?
C1C C2C 1.395(5) . ?
C2C C3C 1.382(5) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.370(6) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.386(6) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.388(5) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
O21 C03 1.248(4) . ?
O22 C03 1.280(4) . ?
C03 C04 1.542(5) . ?
C04 C1F 1.538(5) . ?
C04 C1E 1.545(5) . ?
C04 C1D 1.550(5) . ?
C1D C6D 1.376(5) . ?
C1D C2D 1.403(5) . ?
C2D C3D 1.390(5) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.388(6) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.386(6) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.392(6) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C1E C6E 1.386(5) . ?
C1E C2E 1.387(5) . ?
C2E C3E 1.403(5) . ?
C2E H2E 0.9500 . ?
C3E C4E 1.365(6) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.382(6) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.396(5) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C1F C6F 1.388(5) . ?
C1F C2F 1.390(5) . ?
C2F C3F 1.396(5) . ?
C2F H2F 0.9500 . ?
C3F C4F 1.388(6) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.367(6) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.378(6) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
O31 C05 1.260(4) . ?
O32 C05 1.266(4) . ?
C05 C06 1.553(5) . ?
C06 C1H 1.544(5) . ?
C06 C1I 1.546(5) . ?
C06 C1G 1.553(5) . ?
C1G C6G 1.379(5) . ?
C1G C2G 1.399(5) . ?
C2G C3G 1.379(5) . ?
C2G H2G 0.9500 . ?
C3G C4G 1.374(6) . ?
C3G H3G 0.9500 . ?
C4G C5G 1.374(6) . ?
C4G H4G 0.9500 . ?
C5G C6G 1.385(5) . ?
C5G H5G 0.9500 . ?
C6G H6G 0.9500 . ?
C1H C2H 1.389(5) . ?
C1H C6H 1.396(5) . ?
C2H C3H 1.390(5) . ?
C2H H2H 0.9500 . ?
C3H C4H 1.378(5) . ?
C3H H3H 0.9500 . ?
C4H C5H 1.379(5) . ?
C4H H4H 0.9500 . ?
C5H C6H 1.380(5) . ?
C5H H5H 0.9500 . ?
C6H H6H 0.9500 . ?
C1I C2I 1.384(5) . ?
C1I C6I 1.396(5) . ?
C2I C3I 1.393(5) . ?
C2I H2I 0.9500 . ?
C3I C4I 1.385(5) . ?
C3I H3I 0.9500 . ?
C4I C5I 1.375(5) . ?
C4I H4I 0.9500 . ?
C5I C6I 1.394(5) . ?
C5I H5I 0.9500 . ?
C6I H6I 0.9500 . ?
O41 C07 1.230(4) . ?
O42 C07 1.274(4) . ?
C07 C08 1.559(5) . ?
C08 C1K 1.540(5) . ?
C08 C1L 1.544(5) . ?
C08 C1J 1.545(5) . ?
C1J C6J 1.391(5) . ?
C1J C2J 1.399(5) . ?
C2J C3J 1.381(5) . ?
C2J H2J 0.9500 . ?
C3J C4J 1.371(6) . ?
C3J H3J 0.9500 . ?
C4J C5J 1.360(6) . ?
C4J H4J 0.9500 . ?
C5J C6J 1.400(6) . ?
C5J H5J 0.9500 . ?
C6J H6J 0.9500 . ?
C1K C6K 1.388(5) . ?
C1K C2K 1.389(5) . ?
C2K C3K 1.380(5) . ?
C2K H2K 0.9500 . ?
C3K C4K 1.374(5) . ?
C3K H3K 0.9500 . ?
C4K C5K 1.384(5) . ?
C4K H4K 0.9500 . ?
C5K C6K 1.381(5) . ?
C5K H5K 0.9500 . ?
C6K H6K 0.9500 . ?
C1L C2L 1.386(5) . ?
C1L C6L 1.394(5) . ?
C2L C3L 1.387(5) . ?
C2L H2L 0.9500 . ?
C3L C4L 1.385(6) . ?
C3L H3L 0.9500 . ?
C4L C5L 1.384(6) . ?
C4L H4L 0.9500 . ?
C5L C6L 1.383(5) . ?
C5L H5L 0.9500 . ?
C6L H6L 0.9500 . ?
O51 C09 1.249(4) . ?
O52 C09 1.271(4) . ?
C09 C10 1.553(5) . ?
C10 C1M 1.541(5) . ?
C10 C1O 1.548(5) . ?
C10 C1N 1.550(5) . ?
C1M C2M 1.379(5) . ?
C1M C6M 1.388(5) . ?
C2M C3M 1.390(6) . ?
C2M H2M 0.9500 . ?
C3M C4M 1.377(6) . ?
C3M H3M 0.9500 . ?
C4M C5M 1.365(6) . ?
C4M H4M 0.9500 . ?
C5M C6M 1.389(5) . ?
C5M H5M 0.9500 . ?
C6M H6M 0.9500 . ?
C1N C6N 1.385(5) . ?
C1N C2N 1.402(5) . ?
C2N C3N 1.389(5) . ?
C2N H2N 0.9500 . ?
C3N C4N 1.370(5) . ?
C3N H3N 0.9500 . ?
C4N C5N 1.374(5) . ?
C4N H4N 0.9500 . ?
C5N C6N 1.392(5) . ?
C5N H5N 0.9500 . ?
C6N H6N 0.9500 . ?
C1O C6O 1.390(5) . ?
C1O C2O 1.401(5) . ?
C2O C3O 1.397(5) . ?
C2O H2O 0.9500 . ?
C3O C4O 1.367(6) . ?
C3O H3O 0.9500 . ?
C4O C5O 1.379(6) . ?
C4O H4O 0.9500 . ?
C5O C6O 1.403(5) . ?
C5O H5O 0.9500 . ?
C6O H6O 0.9500 . ?
O61 C11 1.259(4) . ?
O62 C11 1.245(4) . ?
C11 C12 1.564(5) . ?
C12 C1P 1.535(5) . ?
C12 C1R 1.535(5) . ?
C12 C1Q 1.550(5) . ?
C1P C2P 1.374(5) . ?
C1P C6P 1.407(5) . ?
C2P C3P 1.399(5) . ?
C2P H2P 0.9500 . ?
C3P C4P 1.387(6) . ?
C3P H3P 0.9500 . ?
C4P C5P 1.380(6) . ?
C4P H4P 0.9500 . ?
C5P C6P 1.373(5) . ?
C5P H5P 0.9500 . ?
C6P H6P 0.9500 . ?
C1Q C2Q 1.393(5) . ?
C1Q C6Q 1.403(5) . ?
C2Q C3Q 1.393(5) . ?
C2Q H2Q 0.9500 . ?
C3Q C4Q 1.381(5) . ?
C3Q H3Q 0.9500 . ?
C4Q C5Q 1.381(5) . ?
C4Q H4Q 0.9500 . ?
C5Q C6Q 1.385(5) . ?
C5Q H5Q 0.9500 . ?
C6Q H6Q 0.9500 . ?
C1R C6R 1.385(5) . ?
C1R C2R 1.399(5) . ?
C2R C3R 1.386(6) . ?
C2R H2R 0.9500 . ?
C3R C4R 1.384(6) . ?
C3R H3R 0.9500 . ?
C4R C5R 1.365(6) . ?
C4R H4R 0.9500 . ?
C5R C6R 1.394(6) . ?
C5R H5R 0.9500 . ?
C6R H6R 0.9500 . ?
N1 C1S 1.140(5) . ?
C1S C2S 1.454(5) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2 C1T 1.158(5) . ?
C1T C2T 1.439(6) . ?
C2T H2T1 0.9800 . ?
C2T H2T2 0.9800 . ?
C2T H2T3 0.9800 . ?
N3 C1U 1.133(5) . ?
C1U C2U 1.465(6) . ?
C2U H2U1 0.9800 . ?
C2U H2U2 0.9800 . ?
C2U H2U3 0.9800 . ?
N4 C1V 1.148(7) . ?
C1V C2V 1.445(8) . ?
C2V H2V1 0.9800 . ?
C2V H2V2 0.9800 . ?
C2V H2V3 0.9800 . ?
N5 C1W 1.197(9) . ?
C1W C2W 1.405(9) . ?
C2W H2W1 0.9800 . ?
C2W H2W2 0.9800 . ?
C2W H2W3 0.9800 . ?
N61 C1X1 1.149(12) . ?
C1X1 C2X1 1.418(14) . ?
C2X1 H2X1 0.9800 . ?
C2X1 H2X2 0.9800 . ?
C2X1 H2X3 0.9800 . ?
N62 C1X2 1.178(16) . ?
C1X2 C2X2 1.462(15) . ?
C2X2 H2X4 0.9800 . ?
C2X2 H2X5 0.9800 . ?
C2X2 H2X6 0.9800 . ?
N71 C1Y1 1.195(17) . ?
C1Y1 C2Y1 1.452(17) . ?
C2Y1 H2Y1 0.9800 . ?
C2Y1 H2Y2 0.9800 . ?
C2Y1 H2Y3 0.9800 . ?
N72 C1Y2 1.176(15) . ?
C1Y2 C2Y2 1.430(15) . ?
C2Y2 H2Y4 0.9800 . ?
C2Y2 H2Y5 0.9800 . ?
C2Y2 H2Y6 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
O01 Zn1 O41 100.63(10) . . ?
O01 Zn1 O11 92.80(10) . . ?
O41 Zn1 O11 89.80(10) . . ?
O01 Zn1 O21 94.68(10) . . ?
O41 Zn1 O21 89.74(10) . . ?
O11 Zn1 O21 172.47(10) . . ?
O01 Zn1 N2 175.66(10) . . ?
O41 Zn1 N2 82.29(11) . . ?
O11 Zn1 N2 83.97(11) . . ?
O21 Zn1 N2 88.52(11) . . ?
O01 Zn1 N1 86.85(11) . . ?
O41 Zn1 N1 172.52(11) . . ?
O11 Zn1 N1 89.97(10) . . ?
O21 Zn1 N1 89.52(10) . . ?
N2 Zn1 N1 90.25(12) . . ?
O01 Zn2 O12 118.22(10) . . ?
O01 Zn2 O51 109.44(10) . . ?
O12 Zn2 O51 99.93(10) . . ?
O01 Zn2 O31 112.92(10) . . ?
O12 Zn2 O31 112.91(10) . . ?
O51 Zn2 O31 100.99(10) . . ?
O01 Zn2 Zn3 35.43(7) . . ?
O12 Zn2 Zn3 137.10(8) . . ?
O51 Zn2 Zn3 119.45(7) . . ?
O31 Zn2 Zn3 77.51(7) . . ?
O01 Zn3 O22 118.80(10) . . ?
O01 Zn3 O32 110.94(10) . . ?
O22 Zn3 O32 110.20(10) . . ?
O01 Zn3 O61 112.62(11) . . ?
O22 Zn3 O61 102.94(11) . . ?
O32 Zn3 O61 99.36(11) . . ?
O01 Zn3 Zn2 35.77(7) . . ?
O22 Zn3 Zn2 130.78(7) . . ?
O32 Zn3 Zn2 75.52(8) . . ?
O61 Zn3 Zn2 124.90(8) . . ?
O01 Zn3 Zn4 35.20(7) . . ?
O22 Zn3 Zn4 129.14(7) . . ?
O32 Zn3 Zn4 120.00(8) . . ?
O61 Zn3 Zn4 77.45(8) . . ?
Zn2 Zn3 Zn4 60.74(2) . . ?
O01 Zn4 O42 119.43(10) . . ?
O01 Zn4 O62 110.84(10) . . ?
O42 Zn4 O62 102.18(10) . . ?
O01 Zn4 O52 112.05(10) . . ?
O42 Zn4 O52 108.24(10) . . ?
O62 Zn4 O52 102.35(11) . . ?
O01 Zn4 Zn3 35.20(7) . . ?
O42 Zn4 Zn3 129.44(8) . . ?
O62 Zn4 Zn3 75.65(8) . . ?
O52 Zn4 Zn3 121.72(8) . . ?
Zn3 O01 Zn4 109.60(12) . . ?
Zn3 O01 Zn2 108.80(11) . . ?
Zn4 O01 Zn2 110.68(11) . . ?
Zn3 O01 Zn1 108.21(11) . . ?
Zn4 O01 Zn1 110.27(11) . . ?
Zn2 O01 Zn1 109.22(11) . . ?
C01 O11 Zn1 135.2(2) . . ?
C01 O12 Zn2 118.6(2) . . ?
O11 C01 O12 124.6(3) . . ?
O11 C01 C02 119.0(3) . . ?
O12 C01 C02 116.1(3) . . ?
C1A C02 C1C 105.3(3) . . ?
C1A C02 C01 114.0(3) . . ?
C1C C02 C01 111.5(3) . . ?
C1A C02 C1B 113.6(3) . . ?
C1C C02 C1B 112.0(3) . . ?
C01 C02 C1B 100.7(3) . . ?
C2A C1A C6A 117.3(3) . . ?
C2A C1A C02 120.6(3) . . ?
C6A C1A C02 121.9(3) . . ?
C3A C2A C1A 121.8(4) . . ?
C3A C2A H2A 119.1 . . ?
C1A C2A H2A 119.1 . . ?
C4A C3A C2A 120.3(4) . . ?
C4A C3A H3A 119.8 . . ?
C2A C3A H3A 119.8 . . ?
C3A C4A CA 118.9(4) . . ?
C3A C4A H4A 120.5 . . ?
CA C4A H4A 120.5 . . ?
C4A CA C6A 120.7(4) . . ?
C4A CA H5A 119.6 . . ?
C6A CA H5A 119.6 . . ?
CA C6A C1A 120.8(3) . . ?
CA C6A H6A 119.6 . . ?
C1A C6A H6A 119.6 . . ?
C6B C1B C2B 118.5(3) . . ?
C6B C1B C02 123.7(3) . . ?
C2B C1B C02 117.4(3) . . ?
C3B C2B C1B 121.0(3) . . ?
C3B C2B H2B 119.5 . . ?
C1B C2B H2B 119.5 . . ?
C2B C3B C4B 119.9(4) . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C5B C4B C3B 119.3(4) . . ?
C5B C4B H4B 120.4 . . ?
C3B C4B H4B 120.4 . . ?
C4B C5B C6B 121.1(4) . . ?
C4B C5B H5B 119.5 . . ?
C6B C5B H5B 119.5 . . ?
C1B C6B C5B 120.0(4) . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6C C1C C2C 117.7(3) . . ?
C6C C1C C02 121.6(3) . . ?
C2C C1C C02 120.3(3) . . ?
C3C C2C C1C 121.0(4) . . ?
C3C C2C H2C 119.5 . . ?
C1C C2C H2C 119.5 . . ?
C4C C3C C2C 120.8(4) . . ?
C4C C3C H3C 119.6 . . ?
C2C C3C H3C 119.6 . . ?
C3C C4C C5C 119.1(4) . . ?
C3C C4C H4C 120.5 . . ?
C5C C4C H4C 120.5 . . ?
C4C C5C C6C 120.2(4) . . ?
C4C C5C H5C 119.9 . . ?
C6C C5C H5C 119.9 . . ?
C1C C6C C5C 121.2(4) . . ?
C1C C6C H6C 119.4 . . ?
C5C C6C H6C 119.4 . . ?
C03 O21 Zn1 130.4(2) . . ?
C03 O22 Zn3 117.4(2) . . ?
O21 C03 O22 125.0(3) . . ?
O21 C03 C04 118.9(3) . . ?
O22 C03 C04 115.9(3) . . ?
C1F C04 C03 112.7(3) . . ?
C1F C04 C1E 103.6(3) . . ?
C03 C04 C1E 113.6(3) . . ?
C1F C04 C1D 114.0(3) . . ?
C03 C04 C1D 100.3(3) . . ?
C1E C04 C1D 113.0(3) . . ?
C6D C1D C2D 118.8(4) . . ?
C6D C1D C04 120.7(3) . . ?
C2D C1D C04 120.0(3) . . ?
C3D C2D C1D 120.2(4) . . ?
C3D C2D H2D 119.9 . . ?
C1D C2D H2D 119.9 . . ?
C4D C3D C2D 120.5(4) . . ?
C4D C3D H3D 119.8 . . ?
C2D C3D H3D 119.8 . . ?
C5D C4D C3D 119.2(4) . . ?
C5D C4D H4D 120.4 . . ?
C3D C4D H4D 120.4 . . ?
C4D C5D C6D 120.2(4) . . ?
C4D C5D H5D 119.9 . . ?
C6D C5D H5D 119.9 . . ?
C1D C6D C5D 121.0(4) . . ?
C1D C6D H6D 119.5 . . ?
C5D C6D H6D 119.5 . . ?
C6E C1E C2E 119.1(3) . . ?
C6E C1E C04 118.5(3) . . ?
C2E C1E C04 121.8(3) . . ?
C1E C2E C3E 120.3(4) . . ?
C1E C2E H2E 119.9 . . ?
C3E C2E H2E 119.9 . . ?
C4E C3E C2E 120.4(4) . . ?
C4E C3E H3E 119.8 . . ?
C2E C3E H3E 119.8 . . ?
C3E C4E C5E 119.6(4) . . ?
C3E C4E H4E 120.2 . . ?
C5E C4E H4E 120.2 . . ?
C4E C5E C6E 120.7(4) . . ?
C4E C5E H5E 119.6 . . ?
C6E C5E H5E 119.6 . . ?
C1E C6E C5E 119.9(4) . . ?
C1E C6E H6E 120.1 . . ?
C5E C6E H6E 120.1 . . ?
C6F C1F C2F 117.8(4) . . ?
C6F C1F C04 121.9(4) . . ?
C2F C1F C04 119.6(3) . . ?
C1F C2F C3F 121.0(4) . . ?
C1F C2F H2F 119.5 . . ?
C3F C2F H2F 119.5 . . ?
C4F C3F C2F 119.6(4) . . ?
C4F C3F H3F 120.2 . . ?
C2F C3F H3F 120.2 . . ?
C5F C4F C3F 119.6(4) . . ?
C5F C4F H4F 120.2 . . ?
C3F C4F H4F 120.2 . . ?
C4F C5F C6F 120.8(4) . . ?
C4F C5F H5F 119.6 . . ?
C6F C5F H5F 119.6 . . ?
C5F C6F C1F 121.2(4) . . ?
C5F C6F H6F 119.4 . . ?
C1F C6F H6F 119.4 . . ?
C05 O31 Zn2 127.5(2) . . ?
C05 O32 Zn3 132.2(2) . . ?
O31 C05 O32 123.7(3) . . ?
O31 C05 C06 118.5(3) . . ?
O32 C05 C06 117.8(3) . . ?
C1H C06 C1I 110.2(3) . . ?
C1H C06 C05 109.3(3) . . ?
C1I C06 C05 107.2(3) . . ?
C1H C06 C1G 108.3(3) . . ?
C1I C06 C1G 110.4(3) . . ?
C05 C06 C1G 111.5(3) . . ?
C6G C1G C2G 117.6(3) . . ?
C6G C1G C06 119.1(3) . . ?
C2G C1G C06 123.2(3) . . ?
C3G C2G C1G 120.5(4) . . ?
C3G C2G H2G 119.8 . . ?
C1G C2G H2G 119.8 . . ?
C4G C3G C2G 120.7(4) . . ?
C4G C3G H3G 119.6 . . ?
C2G C3G H3G 119.6 . . ?
C5G C4G C3G 119.7(4) . . ?
C5G C4G H4G 120.2 . . ?
C3G C4G H4G 120.2 . . ?
C4G C5G C6G 119.6(4) . . ?
C4G C5G H5G 120.2 . . ?
C6G C5G H5G 120.2 . . ?
C1G C6G C5G 121.9(4) . . ?
C1G C6G H6G 119.1 . . ?
C5G C6G H6G 119.1 . . ?
C2H C1H C6H 117.7(3) . . ?
C2H C1H C06 122.5(3) . . ?
C6H C1H C06 119.8(3) . . ?
C1H C2H C3H 121.1(4) . . ?
C1H C2H H2H 119.5 . . ?
C3H C2H H2H 119.5 . . ?
C4H C3H C2H 120.1(4) . . ?
C4H C3H H3H 119.9 . . ?
C2H C3H H3H 119.9 . . ?
C3H C4H C5H 119.6(4) . . ?
C3H C4H H4H 120.2 . . ?
C5H C4H H4H 120.2 . . ?
C4H C5H C6H 120.3(4) . . ?
C4H C5H H5H 119.9 . . ?
C6H C5H H5H 119.9 . . ?
C5H C6H C1H 121.2(3) . . ?
C5H C6H H6H 119.4 . . ?
C1H C6H H6H 119.4 . . ?
C2I C1I C6I 118.2(3) . . ?
C2I C1I C06 119.0(3) . . ?
C6I C1I C06 122.5(3) . . ?
C1I C2I C3I 121.6(3) . . ?
C1I C2I H2I 119.2 . . ?
C3I C2I H2I 119.2 . . ?
C4I C3I C2I 119.5(4) . . ?
C4I C3I H3I 120.3 . . ?
C2I C3I H3I 120.3 . . ?
C5I C4I C3I 119.6(4) . . ?
C5I C4I H4I 120.2 . . ?
C3I C4I H4I 120.2 . . ?
C4I C5I C6I 120.8(3) . . ?
C4I C5I H5I 119.6 . . ?
C6I C5I H5I 119.6 . . ?
C5I C6I C1I 120.2(4) . . ?
C5I C6I H6I 119.9 . . ?
C1I C6I H6I 119.9 . . ?
C07 O41 Zn1 140.3(2) . . ?
C07 O42 Zn4 121.7(2) . . ?
O41 C07 O42 125.5(3) . . ?
O41 C07 C08 119.6(3) . . ?
O42 C07 C08 115.0(3) . . ?
C1K C08 C1L 113.4(3) . . ?
C1K C08 C1J 104.2(3) . . ?
C1L C08 C1J 114.4(3) . . ?
C1K C08 C07 108.9(3) . . ?
C1L C08 C07 103.7(3) . . ?
C1J C08 C07 112.4(3) . . ?
C6J C1J C2J 117.6(4) . . ?
C6J C1J C08 122.7(3) . . ?
C2J C1J C08 119.2(3) . . ?
C3J C2J C1J 120.7(4) . . ?
C3J C2J H2J 119.6 . . ?
C1J C2J H2J 119.6 . . ?
C4J C3J C2J 120.8(4) . . ?
C4J C3J H3J 119.6 . . ?
C2J C3J H3J 119.6 . . ?
C5J C4J C3J 119.8(4) . . ?
C5J C4J H4J 120.1 . . ?
C3J C4J H4J 120.1 . . ?
C4J C5J C6J 120.4(4) . . ?
C4J C5J H5J 119.8 . . ?
C6J C5J H5J 119.8 . . ?
C1J C6J C5J 120.6(4) . . ?
C1J C6J H6J 119.7 . . ?
C5J C6J H6J 119.7 . . ?
C6K C1K C2K 117.6(3) . . ?
C6K C1K C08 119.4(3) . . ?
C2K C1K C08 122.5(3) . . ?
C3K C2K C1K 120.7(3) . . ?
C3K C2K H2K 119.6 . . ?
C1K C2K H2K 119.6 . . ?
C4K C3K C2K 121.3(4) . . ?
C4K C3K H3K 119.3 . . ?
C2K C3K H3K 119.3 . . ?
C3K C4K C5K 118.5(4) . . ?
C3K C4K H4K 120.7 . . ?
C5K C4K H4K 120.7 . . ?
C6K C5K C4K 120.4(4) . . ?
C6K C5K H5K 119.8 . . ?
C4K C5K H5K 119.8 . . ?
C5K C6K C1K 121.4(4) . . ?
C5K C6K H6K 119.3 . . ?
C1K C6K H6K 119.3 . . ?
C2L C1L C6L 118.0(4) . . ?
C2L C1L C08 122.5(3) . . ?
C6L C1L C08 119.1(3) . . ?
C1L C2L C3L 121.6(4) . . ?
C1L C2L H2L 119.2 . . ?
C3L C2L H2L 119.2 . . ?
C4L C3L C2L 119.5(4) . . ?
C4L C3L H3L 120.3 . . ?
C2L C3L H3L 120.3 . . ?
C5L C4L C3L 119.9(4) . . ?
C5L C4L H4L 120.0 . . ?
C3L C4L H4L 120.0 . . ?
C6L C5L C4L 120.0(4) . . ?
C6L C5L H5L 120.0 . . ?
C4L C5L H5L 120.0 . . ?
C5L C6L C1L 121.0(4) . . ?
C5L C6L H6L 119.5 . . ?
C1L C6L H6L 119.5 . . ?
C09 O51 Zn2 131.4(2) . . ?
C09 O52 Zn4 128.3(2) . . ?
O51 C09 O52 125.2(3) . . ?
O51 C09 C10 119.1(3) . . ?
O52 C09 C10 115.7(3) . . ?
C1M C10 C1O 109.4(3) . . ?
C1M C10 C1N 111.4(3) . . ?
C1O C10 C1N 109.0(3) . . ?
C1M C10 C09 109.1(3) . . ?
C1O C10 C09 111.8(3) . . ?
C1N C10 C09 106.2(3) . . ?
C2M C1M C6M 118.1(4) . . ?
C2M C1M C10 119.7(3) . . ?
C6M C1M C10 122.0(3) . . ?
C1M C2M C3M 121.0(4) . . ?
C1M C2M H2M 119.5 . . ?
C3M C2M H2M 119.5 . . ?
C4M C3M C2M 119.6(4) . . ?
C4M C3M H3M 120.2 . . ?
C2M C3M H3M 120.2 . . ?
C5M C4M C3M 120.4(4) . . ?
C5M C4M H4M 119.8 . . ?
C3M C4M H4M 119.8 . . ?
C4M C5M C6M 119.7(4) . . ?
C4M C5M H5M 120.1 . . ?
C6M C5M H5M 120.1 . . ?
C1M C6M C5M 121.1(4) . . ?
C1M C6M H6M 119.5 . . ?
C5M C6M H6M 119.5 . . ?
C6N C1N C2N 117.6(3) . . ?
C6N C1N C10 120.3(3) . . ?
C2N C1N C10 122.0(3) . . ?
C3N C2N C1N 120.8(3) . . ?
C3N C2N H2N 119.6 . . ?
C1N C2N H2N 119.6 . . ?
C4N C3N C2N 120.8(4) . . ?
C4N C3N H3N 119.6 . . ?
C2N C3N H3N 119.6 . . ?
C3N C4N C5N 118.9(4) . . ?
C3N C4N H4N 120.5 . . ?
C5N C4N H4N 120.5 . . ?
C4N C5N C6N 121.2(4) . . ?
C4N C5N H5N 119.4 . . ?
C6N C5N H5N 119.4 . . ?
C1N C6N C5N 120.7(3) . . ?
C1N C6N H6N 119.7 . . ?
C5N C6N H6N 119.7 . . ?
C6O C1O C2O 118.4(3) . . ?
C6O C1O C10 121.8(3) . . ?
C2O C1O C10 119.7(3) . . ?
C3O C2O C1O 120.5(4) . . ?
C3O C2O H2O 119.8 . . ?
C1O C2O H2O 119.8 . . ?
C4O C3O C2O 121.0(4) . . ?
C4O C3O H3O 119.5 . . ?
C2O C3O H3O 119.5 . . ?
C3O C4O C5O 119.1(4) . . ?
C3O C4O H4O 120.5 . . ?
C5O C4O H4O 120.5 . . ?
C4O C5O C6O 121.1(4) . . ?
C4O C5O H5O 119.4 . . ?
C6O C5O H5O 119.4 . . ?
C1O C6O C5O 120.0(4) . . ?
C1O C6O H6O 120.0 . . ?
C5O C6O H6O 120.0 . . ?
C11 O61 Zn3 128.6(2) . . ?
C11 O62 Zn4 131.4(2) . . ?
O62 C11 O61 125.3(3) . . ?
O62 C11 C12 116.9(3) . . ?
O61 C11 C12 117.7(3) . . ?
C1P C12 C1R 110.4(3) . . ?
C1P C12 C1Q 112.3(3) . . ?
C1R C12 C1Q 109.4(3) . . ?
C1P C12 C11 107.2(3) . . ?
C1R C12 C11 114.2(3) . . ?
C1Q C12 C11 103.1(3) . . ?
C2P C1P C6P 118.6(4) . . ?
C2P C1P C12 123.1(3) . . ?
C6P C1P C12 118.3(3) . . ?
C1P C2P C3P 120.4(4) . . ?
C1P C2P H2P 119.8 . . ?
C3P C2P H2P 119.8 . . ?
C4P C3P C2P 120.2(4) . . ?
C4P C3P H3P 119.9 . . ?
C2P C3P H3P 119.9 . . ?
C5P C4P C3P 119.4(4) . . ?
C5P C4P H4P 120.3 . . ?
C3P C4P H4P 120.3 . . ?
C6P C5P C4P 120.4(4) . . ?
C6P C5P H5P 119.8 . . ?
C4P C5P H5P 119.8 . . ?
C5P C6P C1P 120.8(4) . . ?
C5P C6P H6P 119.6 . . ?
C1P C6P H6P 119.6 . . ?
C2Q C1Q C6Q 117.7(3) . . ?
C2Q C1Q C12 121.4(3) . . ?
C6Q C1Q C12 120.9(3) . . ?
C1Q C2Q C3Q 121.1(3) . . ?
C1Q C2Q H2Q 119.5 . . ?
C3Q C2Q H2Q 119.5 . . ?
C4Q C3Q C2Q 120.5(4) . . ?
C4Q C3Q H3Q 119.8 . . ?
C2Q C3Q H3Q 119.8 . . ?
C3Q C4Q C5Q 119.1(3) . . ?
C3Q C4Q H4Q 120.5 . . ?
C5Q C4Q H4Q 120.5 . . ?
C4Q C5Q C6Q 120.9(4) . . ?
C4Q C5Q H5Q 119.5 . . ?
C6Q C5Q H5Q 119.5 . . ?
C5Q C6Q C1Q 120.8(4) . . ?
C5Q C6Q H6Q 119.6 . . ?
C1Q C6Q H6Q 119.6 . . ?
C6R C1R C2R 117.1(4) . . ?
C6R C1R C12 120.7(4) . . ?
C2R C1R C12 122.0(3) . . ?
C3R C2R C1R 121.1(4) . . ?
C3R C2R H2R 119.4 . . ?
C1R C2R H2R 119.4 . . ?
C4R C3R C2R 120.3(5) . . ?
C4R C3R H3R 119.9 . . ?
C2R C3R H3R 119.9 . . ?
C5R C4R C3R 119.6(4) . . ?
C5R C4R H4R 120.2 . . ?
C3R C4R H4R 120.2 . . ?
C4R C5R C6R 120.0(4) . . ?
C4R C5R H5R 120.0 . . ?
C6R C5R H5R 120.0 . . ?
C1R C6R C5R 121.8(4) . . ?
C1R C6R H6R 119.1 . . ?
C5R C6R H6R 119.1 . . ?
C1S N1 Zn1 172.5(3) . . ?
N1 C1S C2S 179.3(5) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C1T N2 Zn1 140.1(3) . . ?
N2 C1T C2T 177.2(4) . . ?
C1T C2T H2T1 109.5 . . ?
C1T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
C1T C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
N3 C1U C2U 179.1(5) . . ?
C1U C2U H2U1 109.5 . . ?
C1U C2U H2U2 109.5 . . ?
H2U1 C2U H2U2 109.5 . . ?
C1U C2U H2U3 109.5 . . ?
H2U1 C2U H2U3 109.5 . . ?
H2U2 C2U H2U3 109.5 . . ?
N4 C1V C2V 178.3(6) . . ?
C1V C2V H2V1 109.5 . . ?
C1V C2V H2V2 109.5 . . ?
H2V1 C2V H2V2 109.5 . . ?
C1V C2V H2V3 109.5 . . ?
H2V1 C2V H2V3 109.5 . . ?
H2V2 C2V H2V3 109.5 . . ?
N5 C1W C2W 178.0(8) . . ?
C1W C2W H2W1 109.5 . . ?
C1W C2W H2W2 109.5 . . ?
H2W1 C2W H2W2 109.5 . . ?
C1W C2W H2W3 109.5 . . ?
H2W1 C2W H2W3 109.5 . . ?
H2W2 C2W H2W3 109.5 . . ?
N61 C1X1 C2X1 177.2(14) . . ?
C1X1 C2X1 H2X1 109.5 . . ?
C1X1 C2X1 H2X2 109.5 . . ?
H2X1 C2X1 H2X2 109.5 . . ?
C1X1 C2X1 H2X3 109.5 . . ?
H2X1 C2X1 H2X3 109.5 . . ?
H2X2 C2X1 H2X3 109.5 . . ?
N62 C1X2 C2X2 163(2) . . ?
C1X2 C2X2 H2X4 109.5 . . ?
C1X2 C2X2 H2X5 109.5 . . ?
H2X4 C2X2 H2X5 109.5 . . ?
C1X2 C2X2 H2X6 109.5 . . ?
H2X4 C2X2 H2X6 109.5 . . ?
H2X5 C2X2 H2X6 109.5 . . ?
N71 C1Y1 C2Y1 165(4) . . ?
C1Y1 C2Y1 H2Y1 109.5 . . ?
C1Y1 C2Y1 H2Y2 109.5 . . ?
H2Y1 C2Y1 H2Y2 109.5 . . ?
C1Y1 C2Y1 H2Y3 109.5 . . ?
H2Y1 C2Y1 H2Y3 109.5 . . ?
H2Y2 C2Y1 H2Y3 109.5 . . ?
N72 C1Y2 C2Y2 168(2) . . ?
C1Y2 C2Y2 H2Y4 109.5 . . ?
C1Y2 C2Y2 H2Y5 109.5 . . ?
H2Y4 C2Y2 H2Y5 109.5 . . ?
C1Y2 C2Y2 H2Y6 109.5 . . ?
H2Y4 C2Y2 H2Y6 109.5 . . ?
H2Y5 C2Y2 H2Y6 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 O11 C01 O12 -37.3(5) . . . . ?
Zn1 O11 C01 C02 136.9(3) . . . . ?
Zn2 O12 C01 O11 -7.4(5) . . . . ?
Zn2 O12 C01 C02 178.3(2) . . . . ?
O11 C01 C02 C1A 137.0(3) . . . . ?
O12 C01 C02 C1A -48.4(4) . . . . ?
O11 C01 C02 C1C 17.9(4) . . . . ?
O12 C01 C02 C1C -167.4(3) . . . . ?
O11 C01 C02 C1B -101.0(3) . . . . ?
O12 C01 C02 C1B 73.7(4) . . . . ?
C1C C02 C1A C2A -74.1(4) . . . . ?
C01 C02 C1A C2A 163.5(3) . . . . ?
C1B C02 C1A C2A 48.8(4) . . . . ?
C1C C02 C1A C6A 99.3(4) . . . . ?
C01 C02 C1A C6A -23.2(5) . . . . ?
C1B C02 C1A C6A -137.8(3) . . . . ?
C6A C1A C2A C3A 1.9(6) . . . . ?
C02 C1A C2A C3A 175.6(3) . . . . ?
C1A C2A C3A C4A -0.2(6) . . . . ?
C2A C3A C4A CA -1.6(6) . . . . ?
C3A C4A CA C6A 1.6(6) . . . . ?
C4A CA C6A C1A 0.2(6) . . . . ?
C2A C1A C6A CA -2.0(5) . . . . ?
C02 C1A C6A CA -175.5(3) . . . . ?
C1A C02 C1B C6B 17.1(5) . . . . ?
C1C C02 C1B C6B 136.3(4) . . . . ?
C01 C02 C1B C6B -105.2(4) . . . . ?
C1A C02 C1B C2B -170.3(3) . . . . ?
C1C C02 C1B C2B -51.2(4) . . . . ?
C01 C02 C1B C2B 67.4(4) . . . . ?
C6B C1B C2B C3B -3.3(5) . . . . ?
C02 C1B C2B C3B -176.3(3) . . . . ?
C1B C2B C3B C4B 0.2(6) . . . . ?
C2B C3B C4B C5B 2.4(6) . . . . ?
C3B C4B C5B C6B -1.7(6) . . . . ?
C2B C1B C6B C5B 3.9(6) . . . . ?
C02 C1B C6B C5B 176.4(3) . . . . ?
C4B C5B C6B C1B -1.5(6) . . . . ?
C1A C02 C1C C6C 95.9(4) . . . . ?
C01 C02 C1C C6C -140.0(3) . . . . ?
C1B C02 C1C C6C -28.0(4) . . . . ?
C1A C02 C1C C2C -77.3(4) . . . . ?
C01 C02 C1C C2C 46.8(4) . . . . ?
C1B C02 C1C C2C 158.8(3) . . . . ?
C6C C1C C2C C3C 0.5(6) . . . . ?
C02 C1C C2C C3C 174.0(3) . . . . ?
C1C C2C C3C C4C -0.6(6) . . . . ?
C2C C3C C4C C5C 0.0(6) . . . . ?
C3C C4C C5C C6C 0.6(6) . . . . ?
C2C C1C C6C C5C 0.1(5) . . . . ?
C02 C1C C6C C5C -173.3(3) . . . . ?
C4C C5C C6C C1C -0.7(6) . . . . ?
Zn1 O21 C03 O22 40.7(5) . . . . ?
Zn1 O21 C03 C04 -134.3(3) . . . . ?
Zn3 O22 C03 O21 11.0(5) . . . . ?
Zn3 O22 C03 C04 -173.9(2) . . . . ?
O21 C03 C04 C1F -153.4(3) . . . . ?
O22 C03 C04 C1F 31.2(4) . . . . ?
O21 C03 C04 C1E -36.0(5) . . . . ?
O22 C03 C04 C1E 148.6(3) . . . . ?
O21 C03 C04 C1D 84.9(4) . . . . ?
O22 C03 C04 C1D -90.5(3) . . . . ?
C1F C04 C1D C6D 151.1(3) . . . . ?
C03 C04 C1D C6D -88.1(4) . . . . ?
C1E C04 C1D C6D 33.2(5) . . . . ?
C1F C04 C1D C2D -37.2(4) . . . . ?
C03 C04 C1D C2D 83.5(4) . . . . ?
C1E C04 C1D C2D -155.2(3) . . . . ?
C6D C1D C2D C3D -2.8(6) . . . . ?
C04 C1D C2D C3D -174.6(3) . . . . ?
C1D C2D C3D C4D 1.0(6) . . . . ?
C2D C3D C4D C5D 1.1(6) . . . . ?
C3D C4D C5D C6D -1.4(7) . . . . ?
C2D C1D C6D C5D 2.5(6) . . . . ?
C04 C1D C6D C5D 174.2(3) . . . . ?
C4D C5D C6D C1D -0.4(6) . . . . ?
C1F C04 C1E C6E -77.8(4) . . . . ?
C03 C04 C1E C6E 159.6(3) . . . . ?
C1D C04 C1E C6E 46.1(5) . . . . ?
C1F C04 C1E C2E 93.3(4) . . . . ?
C03 C04 C1E C2E -29.3(5) . . . . ?
C1D C04 C1E C2E -142.8(3) . . . . ?
C6E C1E C2E C3E -0.6(6) . . . . ?
C04 C1E C2E C3E -171.6(3) . . . . ?
C1E C2E C3E C4E 0.8(6) . . . . ?
C2E C3E C4E C5E -0.6(6) . . . . ?
C3E C4E C5E C6E 0.3(6) . . . . ?
C2E C1E C6E C5E 0.2(6) . . . . ?
C04 C1E C6E C5E 171.5(4) . . . . ?
C4E C5E C6E C1E 0.0(6) . . . . ?
C03 C04 C1F C6F -148.2(3) . . . . ?
C1E C04 C1F C6F 88.6(4) . . . . ?
C1D C04 C1F C6F -34.7(4) . . . . ?
C03 C04 C1F C2F 41.2(4) . . . . ?
C1E C04 C1F C2F -82.0(4) . . . . ?
C1D C04 C1F C2F 154.7(3) . . . . ?
C6F C1F C2F C3F 1.2(5) . . . . ?
C04 C1F C2F C3F 172.2(3) . . . . ?
C1F C2F C3F C4F 0.1(6) . . . . ?
C2F C3F C4F C5F -1.0(6) . . . . ?
C3F C4F C5F C6F 0.5(6) . . . . ?
C4F C5F C6F C1F 0.9(6) . . . . ?
C2F C1F C6F C5F -1.7(5) . . . . ?
C04 C1F C6F C5F -172.5(3) . . . . ?
Zn2 O31 C05 O32 25.6(5) . . . . ?
Zn2 O31 C05 C06 -156.6(2) . . . . ?
Zn3 O32 C05 O31 -15.5(5) . . . . ?
Zn3 O32 C05 C06 166.7(2) . . . . ?
O31 C05 C06 C1H -177.0(3) . . . . ?
O32 C05 C06 C1H 0.9(4) . . . . ?
O31 C05 C06 C1I -57.6(4) . . . . ?
O32 C05 C06 C1I 120.3(3) . . . . ?
O31 C05 C06 C1G 63.3(4) . . . . ?
O32 C05 C06 C1G -118.8(3) . . . . ?
C1H C06 C1G C6G 33.6(4) . . . . ?
C1I C06 C1G C6G -87.1(4) . . . . ?
C05 C06 C1G C6G 153.8(3) . . . . ?
C1H C06 C1G C2G -150.9(3) . . . . ?
C1I C06 C1G C2G 88.4(4) . . . . ?
C05 C06 C1G C2G -30.6(4) . . . . ?
C6G C1G C2G C3G -1.7(5) . . . . ?
C06 C1G C2G C3G -177.3(3) . . . . ?
C1G C2G C3G C4G 0.1(6) . . . . ?
C2G C3G C4G C5G 1.8(6) . . . . ?
C3G C4G C5G C6G -2.1(6) . . . . ?
C2G C1G C6G C5G 1.3(6) . . . . ?
C06 C1G C6G C5G 177.2(3) . . . . ?
C4G C5G C6G C1G 0.5(6) . . . . ?
C1I C06 C1H C2H 3.4(4) . . . . ?
C05 C06 C1H C2H 120.9(4) . . . . ?
C1G C06 C1H C2H -117.4(4) . . . . ?
C1I C06 C1H C6H -179.9(3) . . . . ?
C05 C06 C1H C6H -62.4(4) . . . . ?
C1G C06 C1H C6H 59.3(4) . . . . ?
C6H C1H C2H C3H 0.2(5) . . . . ?
C06 C1H C2H C3H 177.0(3) . . . . ?
C1H C2H C3H C4H 0.5(6) . . . . ?
C2H C3H C4H C5H -0.5(6) . . . . ?
C3H C4H C5H C6H -0.2(6) . . . . ?
C4H C5H C6H C1H 0.9(6) . . . . ?
C2H C1H C6H C5H -0.9(5) . . . . ?
C06 C1H C6H C5H -177.7(3) . . . . ?
C1H C06 C1I C2I 79.1(4) . . . . ?
C05 C06 C1I C2I -39.7(4) . . . . ?
C1G C06 C1I C2I -161.3(3) . . . . ?
C1H C06 C1I C6I -94.6(4) . . . . ?
C05 C06 C1I C6I 146.6(3) . . . . ?
C1G C06 C1I C6I 24.9(4) . . . . ?
C6I C1I C2I C3I -0.3(5) . . . . ?
C06 C1I C2I C3I -174.3(3) . . . . ?
C1I C2I C3I C4I 0.9(6) . . . . ?
C2I C3I C4I C5I -0.2(6) . . . . ?
C3I C4I C5I C6I -1.0(6) . . . . ?
C4I C5I C6I C1I 1.5(5) . . . . ?
C2I C1I C6I C5I -0.9(5) . . . . ?
C06 C1I C6I C5I 172.9(3) . . . . ?
Zn1 O41 C07 O42 20.6(6) . . . . ?
Zn1 O41 C07 C08 -160.4(2) . . . . ?
Zn4 O42 C07 O41 -16.9(5) . . . . ?
Zn4 O42 C07 C08 164.1(2) . . . . ?
O41 C07 C08 C1K 117.5(3) . . . . ?
O42 C07 C08 C1K -63.4(4) . . . . ?
O41 C07 C08 C1L -121.5(3) . . . . ?
O42 C07 C08 C1L 57.6(4) . . . . ?
O41 C07 C08 C1J 2.6(4) . . . . ?
O42 C07 C08 C1J -178.3(3) . . . . ?
C1K C08 C1J C6J 104.9(4) . . . . ?
C1L C08 C1J C6J -19.5(5) . . . . ?
C07 C08 C1J C6J -137.4(3) . . . . ?
C1K C08 C1J C2J -66.7(4) . . . . ?
C1L C08 C1J C2J 168.9(3) . . . . ?
C07 C08 C1J C2J 51.0(4) . . . . ?
C6J C1J C2J C3J 1.7(5) . . . . ?
C08 C1J C2J C3J 173.7(3) . . . . ?
C1J C2J C3J C4J -0.5(6) . . . . ?
C2J C3J C4J C5J -0.7(6) . . . . ?
C3J C4J C5J C6J 0.7(6) . . . . ?
C2J C1J C6J C5J -1.7(5) . . . . ?
C08 C1J C6J C5J -173.4(3) . . . . ?
C4J C5J C6J C1J 0.5(6) . . . . ?
C1L C08 C1K C6K 54.1(4) . . . . ?
C1J C08 C1K C6K -70.9(4) . . . . ?
C07 C08 C1K C6K 168.9(3) . . . . ?
C1L C08 C1K C2K -133.0(4) . . . . ?
C1J C08 C1K C2K 102.0(4) . . . . ?
C07 C08 C1K C2K -18.2(5) . . . . ?
C6K C1K C2K C3K 0.0(6) . . . . ?
C08 C1K C2K C3K -173.0(3) . . . . ?
C1K C2K C3K C4K -0.6(6) . . . . ?
C2K C3K C4K C5K 0.8(6) . . . . ?
C3K C4K C5K C6K -0.4(6) . . . . ?
C4K C5K C6K C1K -0.1(6) . . . . ?
C2K C1K C6K C5K 0.4(6) . . . . ?
C08 C1K C6K C5K 173.6(3) . . . . ?
C1K C08 C1L C2L 18.9(4) . . . . ?
C1J C08 C1L C2L 138.3(3) . . . . ?
C07 C08 C1L C2L -99.0(4) . . . . ?
C1K C08 C1L C6L -168.3(3) . . . . ?
C1J C08 C1L C6L -49.0(4) . . . . ?
C07 C08 C1L C6L 73.8(4) . . . . ?
C6L C1L C2L C3L 0.9(5) . . . . ?
C08 C1L C2L C3L 173.8(3) . . . . ?
C1L C2L C3L C4L 0.4(6) . . . . ?
C2L C3L C4L C5L -0.3(6) . . . . ?
C3L C4L C5L C6L -1.2(6) . . . . ?
C4L C5L C6L C1L 2.6(6) . . . . ?
C2L C1L C6L C5L -2.4(5) . . . . ?
C08 C1L C6L C5L -175.5(3) . . . . ?
Zn2 O51 C09 O52 21.2(5) . . . . ?
Zn2 O51 C09 C10 -156.0(2) . . . . ?
Zn4 O52 C09 O51 -18.6(5) . . . . ?
Zn4 O52 C09 C10 158.6(2) . . . . ?
O51 C09 C10 C1M -146.4(3) . . . . ?
O52 C09 C10 C1M 36.2(4) . . . . ?
O51 C09 C10 C1O -25.4(4) . . . . ?
O52 C09 C10 C1O 157.2(3) . . . . ?
O51 C09 C10 C1N 93.4(4) . . . . ?
O52 C09 C10 C1N -84.0(4) . . . . ?
C1O C10 C1M C2M -73.5(4) . . . . ?
C1N C10 C1M C2M 165.8(3) . . . . ?
C09 C10 C1M C2M 49.0(4) . . . . ?
C1O C10 C1M C6M 102.3(4) . . . . ?
C1N C10 C1M C6M -18.3(4) . . . . ?
C09 C10 C1M C6M -135.2(3) . . . . ?
C6M C1M C2M C3M -2.0(5) . . . . ?
C10 C1M C2M C3M 174.0(3) . . . . ?
C1M C2M C3M C4M -0.2(6) . . . . ?
C2M C3M C4M C5M 1.7(6) . . . . ?
C3M C4M C5M C6M -1.0(6) . . . . ?
C2M C1M C6M C5M 2.7(5) . . . . ?
C10 C1M C6M C5M -173.2(3) . . . . ?
C4M C5M C6M C1M -1.3(6) . . . . ?
C1M C10 C1N C6N 89.3(4) . . . . ?
C1O C10 C1N C6N -31.5(4) . . . . ?
C09 C10 C1N C6N -152.1(3) . . . . ?
C1M C10 C1N C2N -87.5(4) . . . . ?
C1O C10 C1N C2N 151.6(3) . . . . ?
C09 C10 C1N C2N 31.1(4) . . . . ?
C6N C1N C2N C3N 1.1(5) . . . . ?
C10 C1N C2N C3N 178.0(3) . . . . ?
C1N C2N C3N C4N -0.8(6) . . . . ?
C2N C3N C4N C5N -0.4(6) . . . . ?
C3N C4N C5N C6N 1.3(6) . . . . ?
C2N C1N C6N C5N -0.2(5) . . . . ?
C10 C1N C6N C5N -177.2(3) . . . . ?
C4N C5N C6N C1N -1.0(6) . . . . ?
C1M C10 C1O C6O -5.9(5) . . . . ?
C1N C10 C1O C6O 116.1(4) . . . . ?
C09 C10 C1O C6O -126.8(4) . . . . ?
C1M C10 C1O C2O 178.2(3) . . . . ?
C1N C10 C1O C2O -59.7(4) . . . . ?
C09 C10 C1O C2O 57.4(4) . . . . ?
C6O C1O C2O C3O 0.6(5) . . . . ?
C10 C1O C2O C3O 176.6(3) . . . . ?
C1O C2O C3O C4O -1.4(6) . . . . ?
C2O C3O C4O C5O 1.4(6) . . . . ?
C3O C4O C5O C6O -0.7(6) . . . . ?
C2O C1O C6O C5O 0.0(5) . . . . ?
C10 C1O C6O C5O -175.9(3) . . . . ?
C4O C5O C6O C1O 0.0(6) . . . . ?
Zn4 O62 C11 O61 -18.0(5) . . . . ?
Zn4 O62 C11 C12 157.1(2) . . . . ?
Zn3 O61 C11 O62 14.4(5) . . . . ?
Zn3 O61 C11 C12 -160.7(2) . . . . ?
O62 C11 C12 C1P 20.8(4) . . . . ?
O61 C11 C12 C1P -163.7(3) . . . . ?
O62 C11 C12 C1R 143.4(3) . . . . ?
O61 C11 C12 C1R -41.0(4) . . . . ?
O62 C11 C12 C1Q -97.9(3) . . . . ?
O61 C11 C12 C1Q 77.6(4) . . . . ?
C1R C12 C1P C2P 116.8(4) . . . . ?
C1Q C12 C1P C2P -5.6(5) . . . . ?
C11 C12 C1P C2P -118.2(4) . . . . ?
C1R C12 C1P C6P -62.6(4) . . . . ?
C1Q C12 C1P C6P 174.9(3) . . . . ?
C11 C12 C1P C6P 62.4(4) . . . . ?
C6P C1P C2P C3P 2.0(6) . . . . ?
C12 C1P C2P C3P -177.5(4) . . . . ?
C1P C2P C3P C4P -0.4(6) . . . . ?
C2P C3P C4P C5P -1.6(7) . . . . ?
C3P C4P C5P C6P 2.0(7) . . . . ?
C4P C5P C6P C1P -0.5(6) . . . . ?
C2P C1P C6P C5P -1.5(6) . . . . ?
C12 C1P C6P C5P 178.0(4) . . . . ?
C1P C12 C1Q C2Q 106.7(4) . . . . ?
C1R C12 C1Q C2Q -16.3(5) . . . . ?
C11 C12 C1Q C2Q -138.2(3) . . . . ?
C1P C12 C1Q C6Q -73.6(4) . . . . ?
C1R C12 C1Q C6Q 163.5(3) . . . . ?
C11 C12 C1Q C6Q 41.5(4) . . . . ?
C6Q C1Q C2Q C3Q -2.3(5) . . . . ?
C12 C1Q C2Q C3Q 177.5(3) . . . . ?
C1Q C2Q C3Q C4Q 0.7(6) . . . . ?
C2Q C3Q C4Q C5Q 1.0(6) . . . . ?
C3Q C4Q C5Q C6Q -1.0(6) . . . . ?
C4Q C5Q C6Q C1Q -0.7(6) . . . . ?
C2Q C1Q C6Q C5Q 2.3(5) . . . . ?
C12 C1Q C6Q C5Q -177.4(3) . . . . ?
C1P C12 C1R C6R -20.0(5) . . . . ?
C1Q C12 C1R C6R 104.0(4) . . . . ?
C11 C12 C1R C6R -141.0(3) . . . . ?
C1P C12 C1R C2R 165.7(3) . . . . ?
C1Q C12 C1R C2R -70.3(4) . . . . ?
C11 C12 C1R C2R 44.8(5) . . . . ?
C6R C1R C2R C3R 0.4(6) . . . . ?
C12 C1R C2R C3R 174.9(4) . . . . ?
C1R C2R C3R C4R -0.2(6) . . . . ?
C2R C3R C4R C5R -0.8(7) . . . . ?
C3R C4R C5R C6R 1.5(6) . . . . ?
C2R C1R C6R C5R 0.4(6) . . . . ?
C12 C1R C6R C5R -174.2(4) . . . . ?
C4R C5R C6R C1R -1.3(6) . . . . ?

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
C2S H2S3 N4 0.98 2.48 3.427(6) 163.8 .
C2U H2U2 O42 0.98 2.56 3.348(5) 137.1 .
C2V H2V1 O22 0.98 2.60 3.286(5) 126.8 .

_refine_diff_density_max         0.717
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.088


#===========================================================================END

# start Validation Reply Form
_vrf_PLAT910_1                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         30 Note
RESPONSE: Due to technical limitations of diffractometer
the reflections with small 2theta values were affected by the beam stop.  
;

_vrf_PLAT910_1x2                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         24 Note
RESPONSE: Due to technical limitations of diffractometer
the reflections with small 2theta values were affected by the beam stop.  
;


_vrf_PLAT934_1x2                 
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check 
RESPONSE: Reflections probably affected by the beamstop. 
;

_vrf_PLAT932_1x2                 
;
PROBLEM: Hirshfeld Test Diff (M-X)  Zn1      --N1       .       11.5 s.u. 
RESPONSE: The alerts below commonly arises around the heaviest atoms (here, Zn)
due to imperfect absorption correction arising from weak data.  
;

_vrf_PLAT910_3                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         29 Note
RESPONSE: Due to technical limitations of diffractometer
the reflections with small 2theta values were affected by the beam stop.  
;

# end Validation Reply Form

#=====================  End of CIF submission =================================
