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

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

data_FIR-37
_database_code_depnum_ccdc_archive 'CCDC 1560604'
_audit_update_record             
;
2017-09-07 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C127 H86 K2 N7 O18 Zn3'
_chemical_formula_weight         2272.40

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.6847(10)
_cell_length_b                   36.8675(17)
_cell_length_c                   27.338(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.212(6)
_cell_angle_gamma                90
_cell_volume                     21632(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3285
_cell_measurement_theta_min      2.5090
_cell_measurement_theta_max      20.7890

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.698
_exptl_crystal_F_000             4675
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.405
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48950
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   none

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22383
_diffrn_reflns_av_unetI/netI     0.1804
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.505
_diffrn_reflns_theta_max         19.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.508
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.508
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.508
_reflns_number_total             9945
_reflns_number_gt                4093
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1446P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9945
_refine_ls_number_parameters     711
_refine_ls_number_restraints     1514
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_gt           0.0983
_refine_ls_wR_factor_ref         0.2862
_refine_ls_wR_factor_gt          0.2504
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_restrained_S_all      0.874
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001

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 0.5000 0.21579(5) 0.2500 0.1171(9) Uani 1 2 d S T P . .
Zn2 Zn 0.45526(5) 0.25155(3) 0.48042(5) 0.0720(5) Uani 1 1 d . . . . .
K1 K 0.48836(12) 0.27286(7) 0.35828(10) 0.1109(10) Uani 1 1 d . . . . .
O1 O 0.3752(3) 0.27464(19) 0.4673(3) 0.106(3) Uani 1 1 d . . . . .
O2 O 0.3960(4) 0.3009(2) 0.4007(3) 0.134(3) Uani 1 1 d . . . . .
O3 O -0.4732(3) 0.27714(14) 0.4594(2) 0.075(2) Uani 1 1 d . . . . .
O4 O -0.4055(3) 0.2380(2) 0.4962(4) 0.137(4) Uani 1 1 d . . . . .
O5 O -0.0297(4) 0.70488(18) 0.3935(3) 0.126(3) Uani 1 1 d . . . . .
O6 O -0.0531(3) 0.69987(15) 0.4691(3) 0.090(2) Uani 1 1 d . . . . .
N1 N -0.0538(3) 0.41552(17) 0.4081(3) 0.064(2) Uani 1 1 d . . . . .
N2 N 0.0000 0.3805(3) 0.2500 0.076(3) Uani 1 2 d S T P . .
N3 N 0.4741(5) 0.2516(2) 0.5564(4) 0.094(3) Uani 1 1 d . . . . .
N4 N 0.5305(5) 0.2374(2) 0.5760(5) 0.108(4) Uani 1 1 d . . . . .
C1 C -0.2657(4) 0.3329(2) 0.4417(4) 0.0751(17) Uani 1 1 d . U . . .
O7 O 0.4305(3) 0.24210(17) 0.2725(3) 0.091(2) Uani 1 1 d . . . . .
O8 O 0.4230(3) 0.25089(19) 0.1951(3) 0.106(2) Uani 1 1 d . . . . .
C2 C -0.0592(5) 0.5706(2) 0.4146(4) 0.0778(18) Uani 1 1 d . U . . .
C3 C -0.1067(4) 0.3959(2) 0.4188(4) 0.0692(16) Uani 1 1 d . U . . .
C4 C 0.0050(4) 0.3991(2) 0.4070(4) 0.0684(16) Uani 1 1 d . U . . .
C5 C 0.1155(4) 0.4019(2) 0.4137(4) 0.0769(18) Uani 1 1 d . U . . .
H5A H 0.1517 0.4157 0.4166 0.092 Uiso 1 1 calc R U . . .
C6 C 0.0595(4) 0.4199(2) 0.4141(3) 0.0704(16) Uani 1 1 d . U . . .
H6A H 0.0583 0.4449 0.4190 0.085 Uiso 1 1 calc R U . . .
C7 C 0.1209(4) 0.3656(2) 0.4094(4) 0.0703(17) Uani 1 1 d . U . . .
C8 C 0.1821(4) 0.3482(2) 0.4145(4) 0.0737(17) Uani 1 1 d . U . . .
C9 C -0.1648(4) 0.4050(2) 0.3962(4) 0.0703(17) Uani 1 1 d . U . . .
H9A H -0.1699 0.4249 0.3751 0.084 Uiso 1 1 calc R U . . .
C10 C -0.2117(4) 0.3556(2) 0.4347(4) 0.0752(17) Uani 1 1 d . U . . .
C11 C -0.3666(4) 0.2889(2) 0.4576(4) 0.081(2) Uani 1 1 d . U . . .
C12 C -0.0595(4) 0.5306(2) 0.4119(4) 0.0735(18) Uani 1 1 d . U . . .
C13 C 0.5920(7) 0.2254(4) 0.6583(5) 0.167(5) Uani 1 1 d . U . . .
H13A H 0.6209 0.2163 0.6377 0.251 Uiso 1 1 calc R U . . .
H13B H 0.6107 0.2451 0.6781 0.251 Uiso 1 1 calc R U . . .
H13C H 0.5814 0.2063 0.6795 0.251 Uiso 1 1 calc R U . . .
C14 C 0.4026(5) 0.2552(3) 0.2330(6) 0.089(2) Uani 1 1 d . U . . .
C15 C -0.2586(4) 0.2952(2) 0.4524(4) 0.0856(19) Uani 1 1 d . U . . .
H15A H -0.2190 0.2850 0.4550 0.103 Uiso 1 1 calc R U . . .
C16 C 0.3613(5) 0.2939(3) 0.4321(6) 0.086(2) Uani 1 1 d . U . . .
C17 C -0.0419(5) 0.6867(3) 0.4266(5) 0.086(2) Uani 1 1 d . U . . .
C18 C -0.0575(4) 0.4546(2) 0.4102(4) 0.0692(16) Uani 1 1 d . U . . .
C19 C -0.2162(4) 0.3851(2) 0.4045(4) 0.0753(18) Uani 1 1 d . U . . .
H19A H -0.2553 0.3921 0.3888 0.090 Uiso 1 1 calc R U . . .
C20 C -0.3256(4) 0.3442(2) 0.4352(4) 0.0816(19) Uani 1 1 d . U . . .
H20A H -0.3333 0.3683 0.4262 0.098 Uiso 1 1 calc R U . . .
C21 C 0.0677(4) 0.3465(2) 0.4013(4) 0.0740(18) Uani 1 1 d . U . . .
H21A H 0.0700 0.3215 0.3973 0.089 Uiso 1 1 calc R U . . .
C22 C -0.3075(4) 0.2733(3) 0.4588(4) 0.085(2) Uani 1 1 d . U . . .
H22A H -0.3017 0.2485 0.4640 0.102 Uiso 1 1 calc R U . . .
C23 C -0.0656(5) 0.6270(2) 0.4607(4) 0.088(2) Uani 1 1 d . U . . .
H23A H -0.0731 0.6381 0.4898 0.105 Uiso 1 1 calc R U . . .
C24 C 0.3000(4) 0.3134(3) 0.4230(4) 0.080(2) Uani 1 1 d . U . . .
C25 C -0.3758(4) 0.3228(2) 0.4410(4) 0.081(2) Uani 1 1 d . U . . .
H25A H -0.4160 0.3319 0.4335 0.097 Uiso 1 1 calc R U . . .
C26 C -0.1012(4) 0.3675(2) 0.4518(4) 0.0749(18) Uani 1 1 d . U . . .
H26A H -0.0626 0.3625 0.4699 0.090 Uiso 1 1 calc R U . . .
C27 C -0.0496(5) 0.6470(2) 0.4243(4) 0.081(2) Uani 1 1 d . U . . .
C28 C -0.0715(5) 0.5889(2) 0.4557(4) 0.0859(19) Uani 1 1 d . U . . .
H28A H -0.0842 0.5757 0.4815 0.103 Uiso 1 1 calc R U . . .
C29 C 0.2293(4) 0.3598(3) 0.3913(4) 0.0860(19) Uani 1 1 d . U . . .
H29A H 0.2233 0.3804 0.3716 0.103 Uiso 1 1 calc R U . . .
C30 C 0.1967(4) 0.3180(3) 0.4436(4) 0.0850(18) Uani 1 1 d . U . . .
H30A H 0.1657 0.3084 0.4599 0.102 Uiso 1 1 calc R U . . .
O9 O -0.0384(6) 0.6673(2) 0.2187(4) 0.196(5) Uani 1 1 d . . . . .
C31 C -0.0391(5) 0.5918(2) 0.3803(4) 0.0919(19) Uani 1 1 d . U . . .
H31A H -0.0257 0.5808 0.3531 0.110 Uiso 1 1 calc R U . . .
C32 C -0.0505(4) 0.4741(2) 0.3713(4) 0.0796(16) Uani 1 1 d . U . . .
H32A H -0.0446 0.4620 0.3425 0.096 Uiso 1 1 calc R U . . .
C33 C -0.4199(5) 0.2656(3) 0.4724(4) 0.083(2) Uani 1 1 d . U . . .
C34 C -0.0676(5) 0.5105(2) 0.4525(4) 0.0853(19) Uani 1 1 d . U . . .
H34A H -0.0730 0.5221 0.4818 0.102 Uiso 1 1 calc R U . . .
C35 C 0.2885(5) 0.3417(3) 0.3956(4) 0.091(2) Uani 1 1 d . U . . .
H35A H 0.3192 0.3507 0.3783 0.109 Uiso 1 1 calc R U . . .
C36 C -0.1513(4) 0.3464(2) 0.4584(4) 0.0785(19) Uani 1 1 d . U . . .
H36A H -0.1457 0.3259 0.4785 0.094 Uiso 1 1 calc R U . . .
C37 C -0.0515(4) 0.5128(2) 0.3707(4) 0.0831(18) Uani 1 1 d . U . . .
H37A H -0.0466 0.5254 0.3420 0.100 Uiso 1 1 calc R U . . .
C38 C -0.0677(4) 0.4728(2) 0.4502(4) 0.0795(17) Uani 1 1 d . U . . .
H38A H -0.0752 0.4598 0.4778 0.095 Uiso 1 1 calc R U . . .
C39 C 0.3770(7) 0.2748(3) 0.5873(5) 0.144(4) Uani 1 1 d . U . . .
H39A H 0.3638 0.2784 0.6190 0.217 Uiso 1 1 calc R U . . .
H39B H 0.3763 0.2976 0.5701 0.217 Uiso 1 1 calc R U . . .
H39C H 0.3493 0.2581 0.5683 0.217 Uiso 1 1 calc R U . . .
C40 C 0.4416(8) 0.2598(3) 0.5941(7) 0.120(3) Uani 1 1 d . U . . .
C41 C 0.4824(7) 0.2529(3) 0.6375(6) 0.134(4) Uani 1 1 d . U . . .
H41A H 0.4744 0.2577 0.6694 0.161 Uiso 1 1 calc R U . . .
C42 C -0.0372(5) 0.6310(3) 0.3834(4) 0.093(2) Uani 1 1 d . U . . .
H42A H -0.0273 0.6447 0.3571 0.112 Uiso 1 1 calc R U . . .
C43 C 0.5333(8) 0.2387(4) 0.6261(7) 0.129(4) Uani 1 1 d . U . . .
C44 C 0.0102(4) 0.3623(2) 0.3986(3) 0.0717(17) Uani 1 1 d . U . . .
H44A H -0.0255 0.3483 0.3912 0.086 Uiso 1 1 calc R U . . .
C45 C 0.1514(4) 0.3576(3) 0.2150(4) 0.0791(19) Uani 1 1 d . U . . .
H45A H 0.1779 0.3668 0.1941 0.095 Uiso 1 1 calc R U . . .
C46 C 0.0976(4) 0.3732(3) 0.2180(4) 0.0769(19) Uani 1 1 d . U . . .
H46A H 0.0872 0.3935 0.1983 0.092 Uiso 1 1 calc R U . . .
C47 C 0.0576(4) 0.3625(3) 0.2465(4) 0.0732(19) Uani 1 1 d . U . . .
C48 C 0.1266(4) 0.3130(3) 0.2731(4) 0.0785(19) Uani 1 1 d . U . . .
H48A H 0.1356 0.2917 0.2908 0.094 Uiso 1 1 calc R U . . .
C49 C 0.1679(4) 0.3268(3) 0.2440(4) 0.0754(17) Uani 1 1 d . U . . .
C50 C 0.2298(4) 0.3087(3) 0.2414(4) 0.0844(18) Uani 1 1 d . U . . .
C51 C 0.2524(4) 0.3051(3) 0.1971(4) 0.0850(19) Uani 1 1 d . U . . .
H51A H 0.2285 0.3132 0.1682 0.102 Uiso 1 1 calc R U . . .
C52 C 0.3422(4) 0.2738(3) 0.2353(5) 0.083(2) Uani 1 1 d . U . . .
C53 C 0.3101(4) 0.2895(3) 0.1946(4) 0.087(2) Uani 1 1 d . U . . .
H53A H 0.3268 0.2899 0.1651 0.104 Uiso 1 1 calc R U . . .
C54 C 0.2623(4) 0.2929(3) 0.2828(4) 0.0869(18) Uani 1 1 d . U . . .
H54A H 0.2457 0.2931 0.3123 0.104 Uiso 1 1 calc R U . . .
C55 C 0.0727(4) 0.3310(2) 0.2755(4) 0.0765(18) Uani 1 1 d . U . . .
H55A H 0.0455 0.3227 0.2963 0.092 Uiso 1 1 calc R U . . .
C56 C 0.3203(4) 0.2764(3) 0.2808(4) 0.088(2) Uani 1 1 d . U . . .
H56A H 0.3437 0.2674 0.3094 0.106 Uiso 1 1 calc R U . . .
C57 C 0.0466(5) 0.4372(2) 0.2767(4) 0.084(2) Uani 1 1 d . U . . .
H57A H 0.0792 0.4248 0.2954 0.101 Uiso 1 1 calc R U . . .
C58 C 0.0460(5) 0.4751(2) 0.2763(4) 0.087(2) Uani 1 1 d . U . . .
H58A H 0.0784 0.4876 0.2950 0.105 Uiso 1 1 calc R U . . .
C59 C 0.0000 0.4939(4) 0.2500 0.086(2) Uani 1 2 d S TU P . .
C60 C 0.0000 0.5320(4) 0.2500 0.098(2) Uani 1 2 d DS TU P . .
C61 C 0.2533(4) 0.3014(2) 0.4504(4) 0.086(2) Uani 1 1 d . U . . .
H61A H 0.2611 0.2824 0.4727 0.103 Uiso 1 1 calc R U . . .
C62 C 0.0000 0.4184(4) 0.2500 0.076(2) Uani 1 2 d S TU P . .
C63 C 0.0486(5) 0.5530(3) 0.2678(4) 0.109(2) Uani 1 1 d D U . . .
H63A H 0.0848 0.5411 0.2813 0.131 Uiso 1 1 calc R U . . .
C64 C 0.0000 0.6093(4) 0.2500 0.114(3) Uani 1 2 d S TU P . .
C65 C 0.0000 0.6554(6) 0.2500 0.126(4) Uani 1 2 d S TU P . .
C66 C 0.0506(6) 0.5924(3) 0.2681(4) 0.119(3) Uani 1 1 d . U . . .
H66A H 0.0866 0.6050 0.2806 0.142 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O7 1.963(6) 2_655 ?
Zn1 O7 1.963(6) . ?
Zn1 O9 2.100(11) 3_545 ?
Zn1 O9 2.100(11) 4_545 ?
Zn1 C65 2.23(2) 3_545 ?
Zn1 O8 2.450(7) 2_655 ?
Zn1 O8 2.450(7) . ?
Zn1 C14 2.550(12) . ?
Zn1 C14 2.550(12) 2_655 ?
Zn1 K1 3.669(3) 2_655 ?
Zn1 K1 3.670(3) . ?
Zn2 O1 1.920(7) . ?
Zn2 O6 1.934(6) 3_545 ?
Zn2 O3 1.971(6) 1_655 ?
Zn2 N3 2.059(10) . ?
Zn2 K1 3.601(3) . ?
K1 O2 2.662(8) . ?
K1 O8 2.698(9) 2_655 ?
K1 O5 2.733(8) 3_545 ?
K1 O7 2.743(8) . ?
K1 O3 2.775(7) 1_655 ?
O1 C16 1.200(13) . ?
O2 C16 1.246(13) . ?
O3 C33 1.235(11) . ?
O3 Zn2 1.971(6) 1_455 ?
O3 K1 2.775(7) 1_455 ?
O4 C33 1.223(11) . ?
O5 C17 1.186(12) . ?
O5 K1 2.733(8) 3_455 ?
O6 C17 1.315(12) . ?
O6 Zn2 1.934(6) 3_455 ?
N1 C4 1.417(10) . ?
N1 C3 1.421(10) . ?
N1 C18 1.445(10) . ?
N2 C62 1.397(15) . ?
N2 C47 1.430(10) 2 ?
N2 C47 1.430(10) . ?
N3 C40 1.363(17) . ?
N3 N4 1.366(11) . ?
N4 C43 1.364(17) . ?
C1 C20 1.351(11) . ?
C1 C15 1.426(11) . ?
C1 C10 1.473(11) . ?
O7 C14 1.256(13) . ?
O8 C14 1.194(13) . ?
O8 K1 2.698(9) 2_655 ?
C2 C31 1.342(12) . ?
C2 C28 1.369(12) . ?
C2 C12 1.474(12) . ?
C3 C9 1.363(11) . ?
C3 C26 1.376(11) . ?
C4 C44 1.384(11) . ?
C4 C6 1.399(11) . ?
C5 C7 1.350(11) . ?
C5 C6 1.385(11) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C21 1.343(11) . ?
C7 C8 1.463(11) . ?
C8 C29 1.349(12) . ?
C8 C30 1.378(12) . ?
C9 C19 1.378(11) . ?
C9 H9A 0.9300 . ?
C10 C19 1.363(11) . ?
C10 C36 1.416(11) . ?
C11 C25 1.336(11) . ?
C11 C22 1.400(12) . ?
C11 C33 1.541(13) . ?
C12 C37 1.338(11) . ?
C12 C34 1.366(12) . ?
C13 C43 1.521(18) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C52 1.488(14) . ?
C15 C22 1.363(11) . ?
C15 H15A 0.9300 . ?
C16 C24 1.502(14) . ?
C17 C27 1.474(13) . ?
C18 C32 1.311(12) . ?
C18 C38 1.326(12) . ?
C19 H19A 0.9300 . ?
C20 C25 1.371(11) . ?
C20 H20A 0.9300 . ?
C21 C44 1.369(11) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C27 1.322(12) . ?
C23 C28 1.417(11) . ?
C23 H23A 0.9300 . ?
C24 C35 1.287(12) . ?
C24 C61 1.414(12) . ?
C25 H25A 0.9300 . ?
C26 C36 1.370(11) . ?
C26 H26A 0.9300 . ?
C27 C42 1.326(12) . ?
C28 H28A 0.9300 . ?
C29 C35 1.436(12) . ?
C29 H29A 0.9300 . ?
C30 C61 1.360(11) . ?
C30 H30A 0.9300 . ?
O9 C65 1.188(11) . ?
O9 Zn1 2.100(11) 3_455 ?
C31 C42 1.447(12) . ?
C31 H31A 0.9300 . ?
C32 C37 1.425(11) . ?
C32 H32A 0.9300 . ?
C34 C38 1.391(11) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.492(17) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.399(17) . ?
C41 C43 1.300(18) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C44 H44A 0.9300 . ?
C45 C46 1.313(11) . ?
C45 C49 1.402(12) . ?
C45 H45A 0.9300 . ?
C46 C47 1.308(11) . ?
C46 H46A 0.9300 . ?
C47 C55 1.416(12) . ?
C48 C55 1.355(11) . ?
C48 C49 1.376(12) . ?
C48 H48A 0.9300 . ?
C49 C50 1.509(12) . ?
C50 C54 1.373(12) . ?
C50 C51 1.377(13) . ?
C51 C53 1.387(12) . ?
C51 H51A 0.9300 . ?
C52 C53 1.356(13) . ?
C52 C56 1.399(13) . ?
C53 H53A 0.9300 . ?
C54 C56 1.404(12) . ?
C54 H54A 0.9300 . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C57 C62 1.350(10) . ?
C57 C58 1.397(11) . ?
C57 H57A 0.9300 . ?
C58 C59 1.337(10) . ?
C58 H58A 0.9300 . ?
C59 C58 1.337(10) 2 ?
C59 C60 1.407(18) . ?
C60 C63 1.341(8) 2 ?
C60 C63 1.341(8) . ?
C61 H61A 0.9300 . ?
C62 C57 1.350(10) 2 ?
C63 C66 1.454(13) . ?
C63 H63A 0.9300 . ?
C64 C66 1.295(12) 2 ?
C64 C66 1.295(12) . ?
C64 C65 1.70(3) . ?
C65 O9 1.188(11) 2 ?
C65 Zn1 2.23(2) 3_455 ?
C66 H66A 0.9300 . ?

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
O7 Zn1 O7 120.8(4) 2_655 . ?
O7 Zn1 O9 124.8(4) 2_655 3_545 ?
O7 Zn1 O9 105.7(4) . 3_545 ?
O7 Zn1 O9 105.7(4) 2_655 4_545 ?
O7 Zn1 O9 124.8(4) . 4_545 ?
O9 Zn1 O9 63.4(6) 3_545 4_545 ?
O7 Zn1 C65 119.61(19) 2_655 3_545 ?
O7 Zn1 C65 119.61(19) . 3_545 ?
O9 Zn1 C65 31.7(3) 3_545 3_545 ?
O9 Zn1 C65 31.7(3) 4_545 3_545 ?
O7 Zn1 O8 56.2(3) 2_655 2_655 ?
O7 Zn1 O8 91.9(3) . 2_655 ?
O9 Zn1 O8 153.4(3) 3_545 2_655 ?
O9 Zn1 O8 90.2(3) 4_545 2_655 ?
C65 Zn1 O8 121.88(18) 3_545 2_655 ?
O7 Zn1 O8 91.9(3) 2_655 . ?
O7 Zn1 O8 56.2(3) . . ?
O9 Zn1 O8 90.2(3) 3_545 . ?
O9 Zn1 O8 153.4(3) 4_545 . ?
C65 Zn1 O8 121.88(18) 3_545 . ?
O8 Zn1 O8 116.2(4) 2_655 . ?
O7 Zn1 C14 108.3(3) 2_655 . ?
O7 Zn1 C14 28.7(4) . . ?
O9 Zn1 C14 98.0(4) 3_545 . ?
O9 Zn1 C14 145.9(4) 4_545 . ?
C65 Zn1 C14 124.7(3) 3_545 . ?
O8 Zn1 C14 106.6(3) 2_655 . ?
O8 Zn1 C14 27.5(3) . . ?
O7 Zn1 C14 28.7(4) 2_655 2_655 ?
O7 Zn1 C14 108.3(3) . 2_655 ?
O9 Zn1 C14 145.9(4) 3_545 2_655 ?
O9 Zn1 C14 98.0(4) 4_545 2_655 ?
C65 Zn1 C14 124.7(3) 3_545 2_655 ?
O8 Zn1 C14 27.5(3) 2_655 2_655 ?
O8 Zn1 C14 106.6(3) . 2_655 ?
C14 Zn1 C14 110.6(5) . 2_655 ?
O7 Zn1 K1 47.2(2) 2_655 2_655 ?
O7 Zn1 K1 96.5(2) . 2_655 ?
O9 Zn1 K1 103.2(3) 3_545 2_655 ?
O9 Zn1 K1 138.3(3) 4_545 2_655 ?
C65 Zn1 K1 124.98(5) 3_545 2_655 ?
O8 Zn1 K1 94.1(2) 2_655 2_655 ?
O8 Zn1 K1 47.3(2) . 2_655 ?
C14 Zn1 K1 71.2(3) . 2_655 ?
C14 Zn1 K1 70.8(3) 2_655 2_655 ?
O7 Zn1 K1 96.5(2) 2_655 . ?
O7 Zn1 K1 47.2(2) . . ?
O9 Zn1 K1 138.3(3) 3_545 . ?
O9 Zn1 K1 103.2(3) 4_545 . ?
C65 Zn1 K1 124.98(5) 3_545 . ?
O8 Zn1 K1 47.3(2) 2_655 . ?
O8 Zn1 K1 94.1(2) . . ?
C14 Zn1 K1 70.8(3) . . ?
C14 Zn1 K1 71.2(3) 2_655 . ?
K1 Zn1 K1 110.04(9) 2_655 . ?
O1 Zn2 O6 110.2(3) . 3_545 ?
O1 Zn2 O3 117.5(3) . 1_655 ?
O6 Zn2 O3 119.0(3) 3_545 1_655 ?
O1 Zn2 N3 103.4(4) . . ?
O6 Zn2 N3 99.3(3) 3_545 . ?
O3 Zn2 N3 104.0(3) 1_655 . ?
O1 Zn2 K1 91.4(3) . . ?
O6 Zn2 K1 95.4(3) 3_545 . ?
O3 Zn2 K1 49.9(2) 1_655 . ?
N3 Zn2 K1 153.9(3) . . ?
O2 K1 O8 172.1(3) . 2_655 ?
O2 K1 O5 92.7(3) . 3_545 ?
O8 K1 O5 93.7(3) 2_655 3_545 ?
O2 K1 O7 104.6(2) . . ?
O8 K1 O7 71.8(2) 2_655 . ?
O5 K1 O7 81.4(2) 3_545 . ?
O2 K1 O3 71.5(2) . 1_655 ?
O8 K1 O3 114.8(2) 2_655 1_655 ?
O5 K1 O3 74.9(2) 3_545 1_655 ?
O7 K1 O3 155.7(2) . 1_655 ?
O2 K1 Zn2 54.47(19) . . ?
O8 K1 Zn2 133.4(2) 2_655 . ?
O5 K1 Zn2 54.26(19) 3_545 . ?
O7 K1 Zn2 125.14(17) . . ?
O3 K1 Zn2 32.88(12) 1_655 . ?
O2 K1 Zn1 135.7(2) . . ?
O8 K1 Zn1 41.88(15) 2_655 . ?
O5 K1 Zn1 77.76(19) 3_545 . ?
O7 K1 Zn1 31.65(13) . . ?
O3 K1 Zn1 142.23(14) 1_655 . ?
Zn2 K1 Zn1 131.97(8) . . ?
C16 O1 Zn2 121.9(9) . . ?
C16 O2 K1 141.7(8) . . ?
C33 O3 Zn2 119.6(6) . 1_455 ?
C33 O3 K1 113.7(7) . 1_455 ?
Zn2 O3 K1 97.2(2) 1_455 1_455 ?
C17 O5 K1 147.7(8) . 3_455 ?
C17 O6 Zn2 118.7(7) . 3_455 ?
C4 N1 C3 123.0(7) . . ?
C4 N1 C18 118.7(7) . . ?
C3 N1 C18 116.6(7) . . ?
C62 N2 C47 117.8(5) . 2 ?
C62 N2 C47 117.8(5) . . ?
C47 N2 C47 124.5(10) 2 . ?
C40 N3 N4 108.7(12) . . ?
C40 N3 Zn2 135.4(10) . . ?
N4 N3 Zn2 115.7(9) . . ?
C43 N4 N3 106.9(13) . . ?
C20 C1 C15 113.6(8) . . ?
C20 C1 C10 125.2(8) . . ?
C15 C1 C10 121.1(8) . . ?
C14 O7 Zn1 102.6(8) . . ?
C14 O7 K1 133.0(7) . . ?
Zn1 O7 K1 101.2(3) . . ?
C14 O8 Zn1 80.9(8) . . ?
C14 O8 K1 144.2(8) . 2_655 ?
Zn1 O8 K1 90.8(2) . 2_655 ?
C31 C2 C28 114.0(9) . . ?
C31 C2 C12 123.1(10) . . ?
C28 C2 C12 122.3(9) . . ?
C9 C3 C26 118.2(9) . . ?
C9 C3 N1 120.2(8) . . ?
C26 C3 N1 121.7(9) . . ?
C44 C4 C6 118.3(8) . . ?
C44 C4 N1 121.1(8) . . ?
C6 C4 N1 120.6(7) . . ?
C7 C5 C6 124.4(9) . . ?
C7 C5 H5A 117.8 . . ?
C6 C5 H5A 117.8 . . ?
C5 C6 C4 117.3(8) . . ?
C5 C6 H6A 121.3 . . ?
C4 C6 H6A 121.3 . . ?
C21 C7 C5 116.8(8) . . ?
C21 C7 C8 122.1(8) . . ?
C5 C7 C8 121.1(9) . . ?
C29 C8 C30 113.6(9) . . ?
C29 C8 C7 123.7(9) . . ?
C30 C8 C7 122.7(9) . . ?
C3 C9 C19 120.8(9) . . ?
C3 C9 H9A 119.6 . . ?
C19 C9 H9A 119.6 . . ?
C19 C10 C36 116.8(9) . . ?
C19 C10 C1 122.8(8) . . ?
C36 C10 C1 120.3(8) . . ?
C25 C11 C22 119.0(9) . . ?
C25 C11 C33 122.0(9) . . ?
C22 C11 C33 118.9(8) . . ?
C37 C12 C34 117.6(9) . . ?
C37 C12 C2 122.2(9) . . ?
C34 C12 C2 120.1(9) . . ?
C43 C13 H13A 109.5 . . ?
C43 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C43 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O8 C14 O7 120.2(12) . . ?
O8 C14 C52 122.4(14) . . ?
O7 C14 C52 117.3(13) . . ?
O8 C14 Zn1 71.6(7) . . ?
O7 C14 Zn1 48.7(5) . . ?
C52 C14 Zn1 165.0(11) . . ?
C22 C15 C1 122.8(9) . . ?
C22 C15 H15A 118.6 . . ?
C1 C15 H15A 118.6 . . ?
O1 C16 O2 124.7(12) . . ?
O1 C16 C24 122.1(13) . . ?
O2 C16 C24 113.1(12) . . ?
O5 C17 O6 123.8(11) . . ?
O5 C17 C27 124.4(12) . . ?
O6 C17 C27 111.7(11) . . ?
C32 C18 C38 116.3(9) . . ?
C32 C18 N1 120.0(10) . . ?
C38 C18 N1 123.7(9) . . ?
C10 C19 C9 122.3(9) . . ?
C10 C19 H19A 118.8 . . ?
C9 C19 H19A 118.8 . . ?
C1 C20 C25 124.9(9) . . ?
C1 C20 H20A 117.6 . . ?
C25 C20 H20A 117.6 . . ?
C7 C21 C44 122.6(8) . . ?
C7 C21 H21A 118.7 . . ?
C44 C21 H21A 118.7 . . ?
C15 C22 C11 118.6(8) . . ?
C15 C22 H22A 120.7 . . ?
C11 C22 H22A 120.7 . . ?
C27 C23 C28 120.7(10) . . ?
C27 C23 H23A 119.7 . . ?
C28 C23 H23A 119.7 . . ?
C35 C24 C61 118.0(9) . . ?
C35 C24 C16 125.3(11) . . ?
C61 C24 C16 116.5(10) . . ?
C11 C25 C20 119.7(9) . . ?
C11 C25 H25A 120.2 . . ?
C20 C25 H25A 120.2 . . ?
C36 C26 C3 121.6(9) . . ?
C36 C26 H26A 119.2 . . ?
C3 C26 H26A 119.2 . . ?
C23 C27 C42 119.5(10) . . ?
C23 C27 C17 124.2(11) . . ?
C42 C27 C17 116.3(11) . . ?
C2 C28 C23 122.9(10) . . ?
C2 C28 H28A 118.5 . . ?
C23 C28 H28A 118.5 . . ?
C8 C29 C35 122.9(9) . . ?
C8 C29 H29A 118.5 . . ?
C35 C29 H29A 118.5 . . ?
C61 C30 C8 124.8(10) . . ?
C61 C30 H30A 117.6 . . ?
C8 C30 H30A 117.6 . . ?
C65 O9 Zn1 80.0(13) . 3_455 ?
C2 C31 C42 123.3(10) . . ?
C2 C31 H31A 118.3 . . ?
C42 C31 H31A 118.3 . . ?
C18 C32 C37 123.7(10) . . ?
C18 C32 H32A 118.1 . . ?
C37 C32 H32A 118.1 . . ?
O4 C33 O3 126.6(10) . . ?
O4 C33 C11 117.3(10) . . ?
O3 C33 C11 116.0(9) . . ?
C12 C34 C38 120.3(10) . . ?
C12 C34 H34A 119.8 . . ?
C38 C34 H34A 119.8 . . ?
C24 C35 C29 121.3(10) . . ?
C24 C35 H35A 119.3 . . ?
C29 C35 H35A 119.3 . . ?
C26 C36 C10 120.1(8) . . ?
C26 C36 H36A 119.9 . . ?
C10 C36 H36A 119.9 . . ?
C12 C37 C32 119.0(10) . . ?
C12 C37 H37A 120.5 . . ?
C32 C37 H37A 120.5 . . ?
C18 C38 C34 122.9(10) . . ?
C18 C38 H38A 118.5 . . ?
C34 C38 H38A 118.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N3 C40 C41 105.4(15) . . ?
N3 C40 C39 124.5(15) . . ?
C41 C40 C39 130.0(18) . . ?
C43 C41 C40 109.1(18) . . ?
C43 C41 H41A 125.4 . . ?
C40 C41 H41A 125.4 . . ?
C27 C42 C31 119.2(10) . . ?
C27 C42 H42A 120.4 . . ?
C31 C42 H42A 120.4 . . ?
C41 C43 N4 109.6(17) . . ?
C41 C43 C13 131(2) . . ?
N4 C43 C13 119.0(16) . . ?
C21 C44 C4 120.3(9) . . ?
C21 C44 H44A 119.9 . . ?
C4 C44 H44A 119.9 . . ?
C46 C45 C49 118.5(10) . . ?
C46 C45 H45A 120.8 . . ?
C49 C45 H45A 120.8 . . ?
C47 C46 C45 125.2(10) . . ?
C47 C46 H46A 117.4 . . ?
C45 C46 H46A 117.4 . . ?
C46 C47 C55 117.4(9) . . ?
C46 C47 N2 124.0(9) . . ?
C55 C47 N2 118.6(9) . . ?
C55 C48 C49 119.0(9) . . ?
C55 C48 H48A 120.5 . . ?
C49 C48 H48A 120.5 . . ?
C48 C49 C45 119.4(8) . . ?
C48 C49 C50 121.3(9) . . ?
C45 C49 C50 119.3(9) . . ?
C54 C50 C51 118.6(10) . . ?
C54 C50 C49 120.3(11) . . ?
C51 C50 C49 120.9(10) . . ?
C50 C51 C53 121.3(11) . . ?
C50 C51 H51A 119.3 . . ?
C53 C51 H51A 119.3 . . ?
C53 C52 C56 120.1(9) . . ?
C53 C52 C14 121.0(12) . . ?
C56 C52 C14 118.9(11) . . ?
C52 C53 C51 119.8(11) . . ?
C52 C53 H53A 120.1 . . ?
C51 C53 H53A 120.1 . . ?
C50 C54 C56 120.7(11) . . ?
C50 C54 H54A 119.7 . . ?
C56 C54 H54A 119.7 . . ?
C48 C55 C47 120.5(9) . . ?
C48 C55 H55A 119.8 . . ?
C47 C55 H55A 119.8 . . ?
C52 C56 C54 118.9(10) . . ?
C52 C56 H56A 120.5 . . ?
C54 C56 H56A 120.5 . . ?
C62 C57 C58 120.1(11) . . ?
C62 C57 H57A 119.9 . . ?
C58 C57 H57A 119.9 . . ?
C59 C58 C57 121.9(11) . . ?
C59 C58 H58A 119.0 . . ?
C57 C58 H58A 119.0 . . ?
C58 C59 C58 117.5(14) 2 . ?
C58 C59 C60 121.2(7) 2 . ?
C58 C59 C60 121.2(7) . . ?
C63 C60 C63 109.5(15) 2 . ?
C63 C60 C59 125.3(7) 2 . ?
C63 C60 C59 125.3(7) . . ?
C30 C61 C24 119.2(9) . . ?
C30 C61 H61A 120.4 . . ?
C24 C61 H61A 120.4 . . ?
C57 C62 C57 118.4(14) . 2 ?
C57 C62 N2 120.8(7) . . ?
C57 C62 N2 120.8(7) 2 . ?
C60 C63 C66 127.0(12) . . ?
C60 C63 H63A 116.5 . . ?
C66 C63 H63A 116.5 . . ?
C66 C64 C66 122.8(18) 2 . ?
C66 C64 C65 118.6(9) 2 . ?
C66 C64 C65 118.6(9) . . ?
O9 C65 O9 137(2) . 2 ?
O9 C65 C64 111.7(12) . . ?
O9 C65 C64 111.7(12) 2 . ?
O9 C65 Zn1 68.3(12) . 3_455 ?
O9 C65 Zn1 68.3(12) 2 3_455 ?
C64 C65 Zn1 180.0 . 3_455 ?
C64 C66 C63 116.9(14) . . ?
C64 C66 H66A 121.6 . . ?
C63 C66 H66A 121.5 . . ?

_refine_diff_density_max         0.658
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.072

_shelxl_version_number           2014-3


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.005 6442.3 165.2
2 0.500 0.500 -0.012 6442.3 165.2
_platon_squeeze_details          
;

;
# start Validation Reply Form
_vrf_THETM01_I                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal under investigation showed no significant intensity
above 1.05\A resolution.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FIR-38
_database_code_depnum_ccdc_archive 'CCDC 1560605'
_audit_update_record             
;
2017-09-07 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C168 H120 K2 N8 O24 Zn4'
_chemical_formula_weight         2974.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   21.1565(7)
_cell_length_b                   21.6297(6)
_cell_length_c                   34.3390(8)
_cell_angle_alpha                86.156(2)
_cell_angle_beta                 85.309(2)
_cell_angle_gamma                61.408(3)
_cell_volume                     13744.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    20849
_cell_measurement_theta_min      3.8470
_cell_measurement_theta_max      51.5350

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.719
_exptl_crystal_F_000             3068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.987
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.36728
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   none

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66424
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.414
_diffrn_reflns_theta_max         51.641
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.596
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.596
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.596
_reflns_number_total             29657
_reflns_number_gt                16461
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1344P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29657
_refine_ls_number_parameters     1855
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.2286
_refine_ls_wR_factor_gt          0.2095
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_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 0.90305(4) 0.39274(4) 0.16068(2) 0.0645(2) Uani 1 1 d . . . . .
Zn2 Zn 0.89706(4) 0.22342(4) 0.33959(2) 0.0683(3) Uani 1 1 d . . . . .
Zn3 Zn 0.86979(4) 0.14976(4) 0.53368(2) 0.0701(3) Uani 1 1 d . . . . .
Zn4 Zn 0.91411(4) 0.44261(4) -0.03586(2) 0.0795(3) Uani 1 1 d . . . . .
K1 K 0.93165(7) 0.35641(6) 0.26560(4) 0.0716(4) Uani 1 1 d . . . . .
K2 K 0.96893(8) 0.16763(8) 0.22110(5) 0.0958(5) Uani 1 1 d . . . . .
O1 O -0.0024(2) 1.3424(2) 0.18137(13) 0.0799(12) Uani 1 1 d . . . . .
O2 O 0.82894(19) 1.3641(2) 0.16264(13) 0.0727(11) Uani 1 1 d . . . . .
O3 O 0.8675(2) 0.49205(19) 0.16959(13) 0.0733(12) Uani 1 1 d . . . . .
O4 O 0.8659(2) 0.32339(18) 0.33268(12) 0.0777(12) Uani 1 1 d . . . . .
O5 O 0.0013(2) 1.1775(2) 0.33866(14) 0.0799(12) Uani 1 1 d . . . . .
O6 O 0.8516(2) 1.1803(2) 0.31355(13) 0.0868(13) Uani 1 1 d . . . . .
O7 O -0.0294(2) 0.1169(2) 0.53764(13) 0.0719(12) Uani 1 1 d . . . . .
O8 O 0.81527(19) 0.09993(19) 0.54423(11) 0.0739(11) Uani 1 1 d . . . . .
O9 O 0.8066(2) -0.75144(19) 0.54415(14) 0.0793(12) Uani 1 1 d . . . . .
O10 O 1.0138(2) 0.4026(2) -0.05413(12) 0.0815(12) Uani 1 1 d . . . . .
O11 O 1.8712(3) -0.4578(3) -0.03352(18) 0.1144(19) Uani 1 1 d . . . . .
O12 O 0.8473(3) 0.4082(3) -0.04157(18) 0.1101(17) Uani 1 1 d . . . . .
O13 O 1.8924(3) -0.4534(3) -0.0933(2) 0.1290(19) Uani 1 1 d . . . . .
O14 O 0.7921(4) -0.7613(3) 0.60730(17) 0.147(3) Uani 1 1 d . . . . .
O15 O 0.8637(2) 1.3152(2) 0.22127(13) 0.0736(11) Uani 1 1 d . . . . .
O16 O 1.8488(6) 0.4198(6) -0.1043(2) 0.258(6) Uani 1 1 d . . . . .
O17 O -0.0378(2) 0.1055(3) 0.60209(15) 0.1076(17) Uani 1 1 d . . . . .
O18 O 0.0030(2) 1.2438(2) 0.16268(13) 0.0853(13) Uani 1 1 d . . . . .
O19 O 0.7586(3) 0.3311(2) 0.34687(18) 0.127(2) Uani 1 1 d . . . . .
O20 O 0.9082(2) 0.0028(2) 0.56652(16) 0.1125(17) Uani 1 1 d . . . . .
O21 O 0.9397(3) 1.0960(3) 0.28070(17) 0.1153(17) Uani 1 1 d . . . . .
O22 O 0.0116(2) 1.2153(2) 0.27762(13) 0.0734(11) Uani 1 1 d . . . . .
O23 O 1.0171(3) 0.2982(3) -0.05412(18) 0.135(2) Uani 1 1 d . . . . .
O24 O 0.8562(3) 0.4868(2) 0.23398(14) 0.1067(17) Uani 1 1 d . . . . .
N1 N 1.5829(3) 0.1043(3) -0.07145(17) 0.0960(17) Uani 1 1 d . . . . .
N2 N 0.5350(2) -0.1988(2) 0.57642(16) 0.0827(16) Uani 1 1 d . . . . .
N3 N 0.5729(2) 0.8854(2) 0.31992(14) 0.0718(14) Uani 1 1 d . . . . .
N4 N 0.5677(2) 1.0455(2) 0.18170(14) 0.0657(13) Uani 1 1 d . . . . .
N5 N 0.9131(2) 0.4055(2) 0.09969(13) 0.0621(12) Uani 1 1 d . . . . .
N6 N 0.9166(2) 0.4244(2) 0.02488(13) 0.0649(13) Uani 1 1 d . . . . .
N7 N 0.8862(2) 0.1959(2) 0.39810(13) 0.0559(12) Uani 1 1 d . . . . .
N8 N 0.8767(2) 0.1681(2) 0.47285(13) 0.0592(12) Uani 1 1 d . . . . .
C1 C 1.7883(5) 0.3604(5) -0.0730(3) 0.123(3) Uani 1 1 d . . . . .
C2 C 1.7650(6) 0.3524(5) -0.1073(3) 0.155(4) Uani 1 1 d . . . . .
H2A H 1.7729 0.3737 -0.1302 0.186 Uiso 1 1 calc R U . . .
C3 C 1.7288(6) 0.3118(6) -0.1084(3) 0.157(4) Uani 1 1 d . . . . .
H3A H 1.7129 0.3064 -0.1317 0.188 Uiso 1 1 calc R U . . .
C4 C 0.8005(3) 0.0005(3) 0.55796(16) 0.0613(15) Uani 1 1 d . . . . .
C5 C 0.3092(3) -0.0737(3) 0.57007(17) 0.0588(15) Uani 1 1 d . . . . .
C6 C 0.6041(3) 0.8116(3) 0.32283(18) 0.0680(17) Uani 1 1 d . . . . .
C7 C 0.0793(3) 0.0553(3) 0.5706(2) 0.0640(16) Uani 1 1 d . . . . .
C8 C 0.1183(3) 1.1400(3) 0.3092(2) 0.0718(17) Uani 1 1 d . . . . .
C9 C 0.7138(3) -0.0682(3) 0.56375(15) 0.0598(15) Uani 1 1 d . . . . .
C10 C 0.6901(3) 0.8234(3) 0.19265(18) 0.0664(16) Uani 1 1 d . . . . .
C11 C 0.7192(3) 0.8649(3) 0.17435(16) 0.0625(15) Uani 1 1 d . . . . .
H11A H 0.7668 0.8431 0.1643 0.075 Uiso 1 1 calc R U . . .
C12 C 0.7628(3) 0.4397(3) 0.33655(18) 0.0757(18) Uani 1 1 d . . . . .
C13 C 0.7474(3) 1.0199(3) 0.30296(16) 0.0595(15) Uani 1 1 d . . . . .
C14 C 0.7333(3) 0.7459(3) 0.19771(18) 0.0597(15) Uani 1 1 d . . . . .
C15 C 0.6793(3) 0.9366(3) 0.17102(16) 0.0656(16) Uani 1 1 d . . . . .
H15A H 0.6998 0.9626 0.1583 0.079 Uiso 1 1 calc R U . . .
C16 C 0.6827(3) 0.0056(3) 0.56281(16) 0.0666(16) Uani 1 1 d . . . . .
H16A H 0.6327 0.0326 0.5643 0.080 Uiso 1 1 calc R U . . .
C17 C 0.7278(3) 0.7100(3) 0.23097(19) 0.0745(18) Uani 1 1 d . . . . .
H17A H 0.6986 0.7346 0.2523 0.089 Uiso 1 1 calc R U . . .
C18 C 0.4967(3) 0.9291(3) 0.31920(18) 0.0661(16) Uani 1 1 d . . . . .
C19 C 0.3391(3) -0.1373(3) 0.59356(18) 0.0721(17) Uani 1 1 d . . . . .
H19A H 0.3088 -0.1513 0.6082 0.087 Uiso 1 1 calc R U . . .
C20 C 0.6993(3) 0.5861(3) 0.33200(17) 0.0699(17) Uani 1 1 d . . . . .
C21 C 0.7251(3) 0.0393(3) 0.55977(16) 0.0708(17) Uani 1 1 d . . . . .
H21A H 0.7030 0.0883 0.5589 0.085 Uiso 1 1 calc R U . . .
C22 C 0.7812(3) 1.2919(3) 0.1897(2) 0.0679(17) Uani 1 1 d . . . . .
C23 C 0.6195(3) 0.8592(3) 0.20729(16) 0.0637(16) Uani 1 1 d . . . . .
H23A H 0.5986 0.8333 0.2196 0.076 Uiso 1 1 calc R U . . .
C24 C 0.4588(3) -0.1584(3) 0.5749(2) 0.0712(17) Uani 1 1 d . . . . .
C25 C 0.6666(3) 0.6635(3) 0.32860(18) 0.0654(16) Uani 1 1 d . . . . .
C26 C 0.6787(3) 0.8918(3) 0.29029(17) 0.0656(16) Uani 1 1 d . . . . .
H26A H 0.6912 0.8526 0.2756 0.079 Uiso 1 1 calc R U . . .
C27 C 0.1963(3) 0.0097(3) 0.53775(18) 0.0689(17) Uani 1 1 d . . . . .
H27A H 0.2241 0.0106 0.5155 0.083 Uiso 1 1 calc R U . . .
C28 C 0.7671(3) 0.6343(3) 0.2330(2) 0.0811(19) Uani 1 1 d . . . . .
H28A H 0.7630 0.6101 0.2556 0.097 Uiso 1 1 calc R U . . .
C29 C 0.2616(3) 1.1724(3) 0.18679(19) 0.0757(18) Uani 1 1 d . . . . .
C30 C 0.6001(3) 1.0879(3) 0.18444(19) 0.0706(17) Uani 1 1 d . . . . .
C31 C 0.4921(3) 1.0781(3) 0.18306(18) 0.0640(16) Uani 1 1 d . . . . .
C32 C 0.6651(3) 1.1769(3) 0.18566(18) 0.0668(16) Uani 1 1 d . . . . .
C33 C 0.8212(4) 0.9832(3) 0.29266(18) 0.0819(19) Uani 1 1 d . . . . .
H33A H 0.8425 0.9355 0.2877 0.098 Uiso 1 1 calc R U . . .
C34 C 0.7019(3) 1.2181(3) 0.1872(2) 0.0695(17) Uani 1 1 d . . . . .
C35 C 0.1857(3) -0.0231(3) 0.60486(19) 0.0686(17) Uani 1 1 d . . . . .
H35A H 0.2067 -0.0472 0.6277 0.082 Uiso 1 1 calc R U . . .
C36 C 0.2234(3) 1.0586(3) 0.3448(2) 0.089(2) Uani 1 1 d . . . . .
H36A H 0.2432 1.0325 0.3674 0.107 Uiso 1 1 calc R U . . .
C37 C 0.7195(3) 1.0894(3) 0.31078(16) 0.0686(16) Uani 1 1 d . . . . .
H37A H 0.6705 1.1149 0.3178 0.082 Uiso 1 1 calc R U . . .
C38 C 0.6685(3) -0.1027(3) 0.56777(17) 0.0628(16) Uani 1 1 d . . . . .
C39 C 0.6183(3) 0.9170(3) 0.31549(19) 0.0702(17) Uani 1 1 d . . . . .
C40 C 0.7196(3) 0.9247(3) 0.28720(17) 0.0680(16) Uani 1 1 d . . . . .
H40A H 0.7604 0.9065 0.2702 0.082 Uiso 1 1 calc R U . . .
C41 C 0.7609(4) 1.1241(3) 0.30870(18) 0.0798(19) Uani 1 1 d . . . . .
H41A H 0.7397 1.1713 0.3148 0.096 Uiso 1 1 calc R U . . .
C42 C 0.6045(3) 0.7029(3) 0.30891(17) 0.0692(17) Uani 1 1 d . . . . .
H42A H 0.5828 0.6804 0.2976 0.083 Uiso 1 1 calc R U . . .
C43 C 0.5692(3) -0.2753(3) 0.5780(2) 0.080(2) Uani 1 1 d . . . . .
C44 C 0.6031(3) -0.0745(3) 0.58979(18) 0.0707(17) Uani 1 1 d . . . . .
H44A H 0.5878 -0.0328 0.6027 0.085 Uiso 1 1 calc R U . . .
C45 C 0.3772(3) 0.9490(3) 0.33709(18) 0.0718(17) Uani 1 1 d . . . . .
H45A H 0.3469 0.9343 0.3510 0.086 Uiso 1 1 calc R U . . .
C46 C 0.8105(3) 0.5977(3) 0.20174(19) 0.0718(18) Uani 1 1 d . . . . .
C47 C 0.5792(3) -0.1679(3) 0.57290(19) 0.0737(18) Uani 1 1 d . . . . .
C48 C 0.4494(3) 0.9095(3) 0.33795(17) 0.0699(17) Uani 1 1 d . . . . .
H48A H 0.4679 0.8668 0.3520 0.084 Uiso 1 1 calc R U . . .
C49 C 0.7964(4) 0.3580(3) 0.3400(2) 0.085(2) Uani 1 1 d . . . . .
C50 C 0.6594(3) 0.5516(3) 0.3326(2) 0.093(2) Uani 1 1 d . . . . .
H50A H 0.6096 0.5780 0.3313 0.112 Uiso 1 1 calc R U . . .
C51 C 0.3829(3) 1.0895(3) 0.16094(18) 0.0756(18) Uani 1 1 d . . . . .
H51A H 0.3610 1.0736 0.1447 0.091 Uiso 1 1 calc R U . . .
C52 C 0.3404(3) 1.1401(3) 0.18511(19) 0.0755(18) Uani 1 1 d . . . . .
C53 C 0.2681(3) 1.0578(3) 0.3120(2) 0.0693(17) Uani 1 1 d . . . . .
C54 C 0.7884(3) -0.1064(3) 0.56126(16) 0.0656(16) Uani 1 1 d . . . . .
H54A H 0.8107 -0.1553 0.5615 0.079 Uiso 1 1 calc R U . . .
C55 C 0.1111(3) 0.0188(3) 0.60503(19) 0.0725(17) Uani 1 1 d . . . . .
H55A H 0.0827 0.0226 0.6278 0.087 Uiso 1 1 calc R U . . .
C56 C 0.9602(3) 0.4358(3) 0.08778(19) 0.0801(19) Uani 1 1 d . . . . .
H56A H 1.0078 0.4058 0.0972 0.096 Uiso 1 1 calc R U . . .
H56B H 0.9412 0.4817 0.0990 0.096 Uiso 1 1 calc R U . . .
C57 C 0.6089(3) 0.9709(3) 0.18638(18) 0.0657(16) Uani 1 1 d . . . . .
C58 C 0.5745(3) 0.7744(3) 0.30590(17) 0.0711(17) Uani 1 1 d . . . . .
H58A H 0.5330 0.7995 0.2922 0.085 Uiso 1 1 calc R U . . .
C59 C 0.2301(3) -0.0297(3) 0.57060(19) 0.0619(15) Uani 1 1 d . . . . .
C60 C 1.2371(4) 0.3093(4) -0.06859(19) 0.094(2) Uani 1 1 d . . . . .
H60A H 1.2594 0.3374 -0.0695 0.112 Uiso 1 1 calc R U . . .
C61 C 1.2782(4) 0.2374(3) -0.07169(19) 0.0785(18) Uani 1 1 d . . . . .
C62 C 0.3479(3) 1.0131(3) 0.31484(19) 0.0720(17) Uani 1 1 d . . . . .
C63 C 0.4574(3) 1.0584(3) 0.15801(19) 0.0791(18) Uani 1 1 d . . . . .
H63A H 0.4838 1.0247 0.1394 0.095 Uiso 1 1 calc R U . . .
C64 C 0.9287(3) 0.1044(3) 0.45253(17) 0.0732(18) Uani 1 1 d . . . . .
H64A H 0.9111 0.0702 0.4545 0.088 Uiso 1 1 calc R U . . .
H64B H 0.9743 0.0837 0.4649 0.088 Uiso 1 1 calc R U . . .
C65 C 0.8981(3) 0.2435(3) 0.4231(2) 0.080(2) Uani 1 1 d . . . . .
H65A H 0.9432 0.2428 0.4145 0.096 Uiso 1 1 calc R U . . .
H65B H 0.8597 0.2913 0.4198 0.096 Uiso 1 1 calc R U . . .
C66 C 0.7046(3) 0.9848(3) 0.30807(17) 0.0632(16) Uani 1 1 d . . . . .
C67 C 0.8052(3) 0.4713(3) 0.33585(17) 0.0719(17) Uani 1 1 d . . . . .
H67A H 0.8550 0.4441 0.3365 0.086 Uiso 1 1 calc R U . . .
C68 C 0.3561(3) -0.0567(3) 0.55036(18) 0.0710(17) Uani 1 1 d . . . . .
H68A H 0.3386 -0.0153 0.5351 0.085 Uiso 1 1 calc R U . . .
C69 C 1.7053(4) -0.1184(3) -0.0614(2) 0.083(2) Uani 1 1 d . . . . .
C70 C 0.5621(3) -0.1065(3) 0.59262(19) 0.0798(19) Uani 1 1 d . . . . .
H70A H 0.5199 -0.0869 0.6086 0.096 Uiso 1 1 calc R U . . .
C71 C 0.6541(3) 1.0734(3) 0.20955(18) 0.0756(18) Uani 1 1 d . . . . .
H71A H 0.6688 1.0343 0.2265 0.091 Uiso 1 1 calc R U . . .
C72 C 0.6864(3) 1.1155(3) 0.20991(19) 0.0775(19) Uani 1 1 d . . . . .
H72A H 0.7234 1.1032 0.2266 0.093 Uiso 1 1 calc R U . . .
C73 C 0.6967(3) 0.6983(3) 0.34567(18) 0.0763(18) Uani 1 1 d . . . . .
H73A H 0.7382 0.6726 0.3594 0.092 Uiso 1 1 calc R U . . .
C74 C 0.7436(3) -0.6474(3) 0.5788(2) 0.081(2) Uani 1 1 d . . . . .
C75 C 1.1290(4) 0.3025(3) -0.06389(18) 0.0761(18) Uani 1 1 d . . . . .
C76 C 0.8481(3) 0.5187(3) 0.2026(2) 0.0697(18) Uani 1 1 d . . . . .
C77 C 0.2186(3) 1.2433(3) 0.19692(19) 0.085(2) Uani 1 1 d . . . . .
H77A H 0.2403 1.2684 0.2050 0.103 Uiso 1 1 calc R U . . .
C78 C 0.8169(3) 0.6343(3) 0.1689(2) 0.083(2) Uani 1 1 d . . . . .
H78A H 0.8465 0.6097 0.1477 0.100 Uiso 1 1 calc R U . . .
C79 C 0.1222(3) 0.0474(3) 0.5376(2) 0.0734(17) Uani 1 1 d . . . . .
H79A H 0.1010 0.0681 0.5143 0.088 Uiso 1 1 calc R U . . .
C80 C 1.7451(4) -0.1954(4) -0.0600(2) 0.089(2) Uani 1 1 d . . . . .
C81 C 0.1474(3) 1.1003(3) 0.3428(2) 0.0781(19) Uani 1 1 d . . . . .
H81A H 0.1170 1.1008 0.3641 0.094 Uiso 1 1 calc R U . . .
C82 C 0.8351(4) 1.0870(4) 0.29730(18) 0.0753(18) Uani 1 1 d . . . . .
C83 C 0.5785(3) 0.9312(3) 0.20464(17) 0.0711(17) Uani 1 1 d . . . . .
H83A H 0.5311 0.9531 0.2149 0.085 Uiso 1 1 calc R U . . .
C84 C 0.9654(3) 0.4430(3) 0.04172(19) 0.0824(19) Uani 1 1 d . . . . .
H84A H 0.9534 0.4912 0.0339 0.099 Uiso 1 1 calc R U . . .
H84B H 1.0143 0.4124 0.0320 0.099 Uiso 1 1 calc R U . . .
C85 C 0.5781(3) 1.1504(3) 0.15899(19) 0.0819(19) Uani 1 1 d . . . . .
H85A H 0.5419 1.1624 0.1418 0.098 Uiso 1 1 calc R U . . .
C86 C 0.4686(3) 0.9921(3) 0.29728(18) 0.0757(18) Uani 1 1 d . . . . .
H86A H 0.4998 1.0064 0.2840 0.091 Uiso 1 1 calc R U . . .
C87 C 0.4298(3) -0.0987(3) 0.55193(18) 0.0778(18) Uani 1 1 d . . . . .
H87A H 0.4604 -0.0857 0.5369 0.093 Uiso 1 1 calc R U . . .
C88 C 1.6249(4) 0.0302(4) -0.0685(2) 0.086(2) Uani 1 1 d . . . . .
C89 C 0.8634(3) 1.0172(3) 0.28970(18) 0.0782(18) Uani 1 1 d . . . . .
H89A H 0.9121 0.9916 0.2823 0.094 Uiso 1 1 calc R U . . .
C90 C 0.9002(3) 0.2218(3) 0.46555(18) 0.0731(17) Uani 1 1 d . . . . .
H90A H 0.9489 0.2033 0.4738 0.088 Uiso 1 1 calc R U . . .
H90B H 0.8690 0.2627 0.4809 0.088 Uiso 1 1 calc R U . . .
C91 C 0.6664(3) 0.7711(3) 0.34279(17) 0.0721(17) Uani 1 1 d . . . . .
H91A H 0.6880 0.7933 0.3544 0.087 Uiso 1 1 calc R U . . .
C92 C 0.8046(3) 0.1942(3) 0.4557(2) 0.0821(19) Uani 1 1 d . . . . .
H92A H 0.7697 0.2383 0.4673 0.099 Uiso 1 1 calc R U . . .
H92B H 0.7873 0.1601 0.4612 0.099 Uiso 1 1 calc R U . . .
C93 C 0.7744(3) 0.5430(3) 0.33422(16) 0.0699(17) Uani 1 1 d . . . . .
H93A H 0.8036 0.5641 0.3346 0.084 Uiso 1 1 calc R U . . .
C94 C 0.8463(3) 0.0346(3) 0.55529(19) 0.0732(18) Uani 1 1 d . . . . .
C95 C 0.1651(3) 1.1373(3) 0.27832(19) 0.0786(18) Uani 1 1 d . . . . .
H95A H 0.1460 1.1641 0.2558 0.094 Uiso 1 1 calc R U . . .
C96 C 0.4137(3) -0.1784(3) 0.59448(18) 0.0658(16) Uani 1 1 d . . . . .
H96A H 0.4327 -0.2206 0.6091 0.079 Uiso 1 1 calc R U . . .
C97 C 0.8426(3) 0.4685(3) 0.0430(2) 0.084(2) Uani 1 1 d . . . . .
H97A H 0.8088 0.4573 0.0318 0.101 Uiso 1 1 calc R U . . .
H97B H 0.8278 0.5179 0.0374 0.101 Uiso 1 1 calc R U . . .
C98 C 0.1437(3) 1.2765(3) 0.1950(2) 0.087(2) Uani 1 1 d . . . . .
H98A H 0.1159 1.3235 0.2014 0.104 Uiso 1 1 calc R U . . .
C99 C 0.6355(3) -0.4230(3) 0.5795(2) 0.0805(19) Uani 1 1 d . . . . .
C100 C 0.7272(3) 1.2252(3) 0.2212(2) 0.0796(19) Uani 1 1 d . . . . .
H10A H 0.7178 1.2052 0.2442 0.096 Uiso 1 1 calc R U . . .
C101 C 1.1605(4) 0.3406(4) -0.06407(18) 0.0828(19) Uani 1 1 d . . . . .
H10B H 1.1332 0.3890 -0.0612 0.099 Uiso 1 1 calc R U . . .
C102 C 0.8300(3) -0.0728(3) 0.55851(17) 0.0698(17) Uani 1 1 d . . . . .
H10C H 0.8799 -0.1001 0.5569 0.084 Uiso 1 1 calc R U . . .
C103 C 0.0374(3) 1.1810(3) 0.3085(2) 0.0666(17) Uani 1 1 d . . . . .
C104 C 0.3961(3) 1.0332(3) 0.29506(18) 0.0749(18) Uani 1 1 d . . . . .
H10D H 0.3784 1.0750 0.2802 0.090 Uiso 1 1 calc R U . . .
C105 C 0.5465(3) -0.3097(3) 0.5546(2) 0.110(3) Uani 1 1 d . . . . .
H10E H 0.5084 -0.2837 0.5386 0.131 Uiso 1 1 calc R U . . .
C106 C 1.5085(4) 0.1372(4) -0.0725(2) 0.087(2) Uani 1 1 d . . . . .
C107 C 0.2275(3) 1.1345(3) 0.17857(18) 0.0785(18) Uani 1 1 d . . . . .
H10F H 0.2543 1.0863 0.1749 0.094 Uiso 1 1 calc R U . . .
C108 C 0.6875(3) -0.1648(3) 0.54853(19) 0.0832(19) Uani 1 1 d . . . . .
H10G H 0.7302 -0.1846 0.5331 0.100 Uiso 1 1 calc R U . . .
C109 C 1.2433(4) 0.1989(4) -0.07182(18) 0.0838(19) Uani 1 1 d . . . . .
H10H H 1.2702 0.1505 -0.0749 0.101 Uiso 1 1 calc R U . . .
C110 C 0.9401(3) 0.1220(3) 0.40883(19) 0.0761(18) Uani 1 1 d . . . . .
H11B H 0.9884 0.1162 0.4040 0.091 Uiso 1 1 calc R U . . .
H11C H 0.9353 0.0896 0.3926 0.091 Uiso 1 1 calc R U . . .
C111 C 0.6116(3) 1.1925(3) 0.16040(18) 0.0797(19) Uani 1 1 d . . . . .
H11D H 0.5974 1.2321 0.1438 0.096 Uiso 1 1 calc R U . . .
C112 C 0.3768(4) 1.1612(3) 0.2099(2) 0.088(2) Uani 1 1 d . . . . .
H11E H 0.3498 1.1966 0.2275 0.105 Uiso 1 1 calc R U . . .
C113 C 0.6452(3) 1.0073(3) 0.33434(19) 0.0803(18) Uani 1 1 d . . . . .
H11F H 0.6334 1.0461 0.3493 0.096 Uiso 1 1 calc R U . . .
C114 C 1.4008(4) 0.1463(3) -0.0949(2) 0.0832(19) Uani 1 1 d . . . . .
H11G H 1.3794 0.1291 -0.1106 0.100 Uiso 1 1 calc R U . . .
C115 C 0.8137(3) 0.2053(4) 0.4103(2) 0.087(2) Uani 1 1 d . . . . .
H11H H 0.8053 0.1720 0.3970 0.105 Uiso 1 1 calc R U . . .
H11I H 0.7778 0.2524 0.4026 0.105 Uiso 1 1 calc R U . . .
C116 C 1.3564(4) 0.2034(4) -0.0724(2) 0.085(2) Uani 1 1 d . . . . .
C117 C 0.2383(3) 1.0974(3) 0.27903(19) 0.0789(19) Uani 1 1 d . . . . .
H11J H 0.2677 1.0972 0.2573 0.095 Uiso 1 1 calc R U . . .
C118 C 0.6704(3) -0.4988(3) 0.5793(2) 0.0780(19) Uani 1 1 d . . . . .
C119 C 0.7671(3) 1.2622(3) 0.2224(2) 0.0810(19) Uani 1 1 d . . . . .
H11K H 0.7836 1.2657 0.2460 0.097 Uiso 1 1 calc R U . . .
C120 C -0.0036(3) 0.0959(3) 0.5691(3) 0.075(2) Uani 1 1 d . . . . .
C121 C 0.7557(3) 1.2886(3) 0.1546(2) 0.0808(19) Uani 1 1 d . . . . .
H12A H 0.7645 1.3103 0.1321 0.097 Uiso 1 1 calc R U . . .
C122 C 1.6942(4) -0.0050(4) -0.08419(19) 0.087(2) Uani 1 1 d . . . . .
H12B H 1.7149 0.0207 -0.0970 0.104 Uiso 1 1 calc R U . . .
C123 C 0.7162(4) 1.2518(3) 0.15355(19) 0.0822(19) Uani 1 1 d . . . . .
H12C H 0.6988 1.2497 0.1299 0.099 Uiso 1 1 calc R U . . .
C124 C 0.9400(4) 0.3363(3) 0.08085(17) 0.089(2) Uani 1 1 d . . . . .
H12D H 0.9098 0.3151 0.0897 0.106 Uiso 1 1 calc R U . . .
H12E H 0.9889 0.3044 0.0878 0.106 Uiso 1 1 calc R U . . .
C125 C 0.8787(4) 1.1214(4) 0.2975(2) 0.082(2) Uani 1 1 d . . . . .
C126 C 0.7209(4) -0.6082(4) 0.5461(2) 0.098(2) Uani 1 1 d . . . . .
H12F H 0.7306 -0.6308 0.5226 0.118 Uiso 1 1 calc R U . . .
C127 C 0.7796(3) 0.7085(3) 0.16664(19) 0.0784(19) Uani 1 1 d . . . . .
H12G H 0.7860 0.7325 0.1444 0.094 Uiso 1 1 calc R U . . .
C128 C 1.6173(4) 0.1495(4) -0.0736(2) 0.091(2) Uani 1 1 d . . . . .
C129 C 0.8303(3) 1.3259(3) 0.1917(2) 0.0695(18) Uani 1 1 d . . . . .
C130 C 0.6212(4) -0.3137(3) 0.6031(2) 0.100(2) Uani 1 1 d . . . . .
H13A H 0.6349 -0.2911 0.6201 0.120 Uiso 1 1 calc R U . . .
C131 C 0.4499(3) 1.1311(3) 0.20872(18) 0.0704(17) Uani 1 1 d . . . . .
H13B H 0.4718 1.1463 0.2254 0.085 Uiso 1 1 calc R U . . .
C132 C 0.9377(4) 0.3492(3) 0.0368(2) 0.097(2) Uani 1 1 d . . . . .
H13C H 0.9849 0.3188 0.0247 0.117 Uiso 1 1 calc R U . . .
H13D H 0.9036 0.3368 0.0271 0.117 Uiso 1 1 calc R U . . .
C133 C 0.6538(4) -0.3860(3) 0.6036(2) 0.096(2) Uani 1 1 d . . . . .
H13E H 0.6898 -0.4112 0.6210 0.115 Uiso 1 1 calc R U . . .
C134 C 0.6453(3) -0.1976(3) 0.55167(19) 0.0792(19) Uani 1 1 d . . . . .
H13F H 0.6611 -0.2401 0.5395 0.095 Uiso 1 1 calc R U . . .
C135 C 0.5799(4) -0.3816(4) 0.5549(2) 0.113(3) Uani 1 1 d . . . . .
H13G H 0.5651 -0.4037 0.5382 0.135 Uiso 1 1 calc R U . . .
C136 C 0.1113(3) 1.2387(3) 0.1836(2) 0.085(2) Uani 1 1 d . . . . .
C137 C 0.6021(3) 0.9740(3) 0.3394(2) 0.088(2) Uani 1 1 d . . . . .
H13H H 0.5637 0.9892 0.3580 0.106 Uiso 1 1 calc R U . . .
C138 C 1.6701(5) 0.1356(4) -0.0483(2) 0.109(2) Uani 1 1 d . . . . .
H13I H 1.6839 0.0971 -0.0309 0.131 Uiso 1 1 calc R U . . .
C139 C 1.0480(4) 0.3357(4) -0.0579(2) 0.091(2) Uani 1 1 d . . . . .
C140 C 1.3917(4) 0.2267(4) -0.0500(2) 0.104(2) Uani 1 1 d . . . . .
H14A H 1.3643 0.2658 -0.0348 0.125 Uiso 1 1 calc R U . . .
C141 C 0.8412(3) 0.4551(4) 0.0872(2) 0.089(2) Uani 1 1 d . . . . .
H14B H 0.8237 0.4992 0.1003 0.107 Uiso 1 1 calc R U . . .
H14C H 0.8084 0.4362 0.0946 0.107 Uiso 1 1 calc R U . . .
C142 C 1.1691(4) 0.2292(3) -0.06750(17) 0.0805(19) Uani 1 1 d . . . . .
H14D H 1.1462 0.2017 -0.0670 0.097 Uiso 1 1 calc R U . . .
C143 C 0.6910(3) 0.4767(3) 0.3352(2) 0.106(3) Uani 1 1 d . . . . .
H14E H 0.6627 0.4543 0.3360 0.127 Uiso 1 1 calc R U . . .
C144 C 1.6346(4) -0.0837(4) -0.0444(2) 0.095(2) Uani 1 1 d . . . . .
H14F H 1.6143 -0.1093 -0.0310 0.114 Uiso 1 1 calc R U . . .
C145 C 0.6825(4) -0.5331(3) 0.5457(2) 0.101(2) Uani 1 1 d . . . . .
H14G H 0.6658 -0.5079 0.5224 0.121 Uiso 1 1 calc R U . . .
C146 C 1.4732(4) 0.1141(3) -0.0955(2) 0.093(2) Uani 1 1 d . . . . .
H14H H 1.5000 0.0760 -0.1115 0.112 Uiso 1 1 calc R U . . .
C147 C 1.6824(4) 0.2325(5) -0.0718(2) 0.103(2) Uani 1 1 d . . . . .
C148 C 1.8233(4) -0.3434(4) -0.0598(2) 0.096(2) Uani 1 1 d . . . . .
C149 C 1.6287(5) 0.2470(4) -0.0985(3) 0.124(3) Uani 1 1 d . . . . .
H14I H 1.6156 0.2849 -0.1163 0.149 Uiso 1 1 calc R U . . .
C150 C 0.1512(3) 1.1689(3) 0.1756(2) 0.095(2) Uani 1 1 d . . . . .
H15B H 0.1287 1.1439 0.1683 0.115 Uiso 1 1 calc R U . . .
C151 C 1.7961(5) -0.2322(5) -0.0939(2) 0.126(3) Uani 1 1 d . . . . .
H15C H 1.8027 -0.2057 -0.1147 0.151 Uiso 1 1 calc R U . . .
C152 C 1.7754(6) 0.3309(6) -0.0423(3) 0.146(4) Uani 1 1 d . . . . .
H15D H 1.7901 0.3378 -0.0189 0.175 Uiso 1 1 calc R U . . .
C153 C 1.5942(4) -0.0085(4) -0.0480(2) 0.104(2) Uani 1 1 d . . . . .
H15E H 1.5476 0.0149 -0.0367 0.125 Uiso 1 1 calc R U . . .
C154 C 1.4670(4) 0.1940(4) -0.0492(2) 0.104(2) Uani 1 1 d . . . . .
H15F H 1.4887 0.2104 -0.0331 0.125 Uiso 1 1 calc R U . . .
C155 C 0.0303(4) 1.2788(4) 0.1749(2) 0.092(2) Uani 1 1 d . . . . .
C156 C 1.5964(4) 0.2060(4) -0.0981(2) 0.115(3) Uani 1 1 d . . . . .
H15G H 1.5597 0.2169 -0.1147 0.138 Uiso 1 1 calc R U . . .
C157 C 1.7345(4) -0.0783(4) -0.0815(2) 0.091(2) Uani 1 1 d . . . . .
H15H H 1.7810 -0.1008 -0.0931 0.109 Uiso 1 1 calc R U . . .
C158 C 1.8341(6) 0.3968(5) -0.0739(4) 0.152(4) Uani 1 1 d . . . . .
C159 C 1.8631(5) -0.4235(5) -0.0609(3) 0.101(3) Uani 1 1 d . . . . .
C160 C 0.6939(5) -0.5396(4) 0.6125(3) 0.136(3) Uani 1 1 d . . . . .
H16B H 0.6855 -0.5177 0.6361 0.163 Uiso 1 1 calc R U . . .
C161 C 1.7029(4) 0.1767(4) -0.0480(2) 0.099(2) Uani 1 1 d . . . . .
H16C H 1.7394 0.1655 -0.0311 0.119 Uiso 1 1 calc R U . . .
C162 C 1.8347(4) -0.3071(4) -0.0946(3) 0.123(3) Uani 1 1 d . . . . .
H16D H 1.8649 -0.3310 -0.1158 0.148 Uiso 1 1 calc R U . . .
C163 C 0.7835(4) -0.7285(3) 0.5769(3) 0.086(2) Uani 1 1 d . . . . .
C164 C 1.7171(5) 0.2795(4) -0.0730(3) 0.116(3) Uani 1 1 d . . . . .
C165 C 0.7301(5) -0.6131(4) 0.6122(3) 0.126(3) Uani 1 1 d . . . . .
H16F H 0.7452 -0.6387 0.6356 0.152 Uiso 1 1 calc R U . . .
C166 C 1.7854(6) -0.3145(5) -0.0315(3) 0.141(3) Uani 1 1 d . . . . .
H16G H 1.7821 -0.3411 -0.0097 0.169 Uiso 1 1 calc R U . . .
C167 C 1.7430(6) -0.2344(6) -0.0312(3) 0.152(4) Uani 1 1 d . . . . .
H16H H 1.7144 -0.2131 -0.0090 0.183 Uiso 1 1 calc R U . . .
C168 C 1.7419(6) 0.2897(5) -0.0405(2) 0.149(4) Uani 1 1 d . . . . .
H16I H 1.7364 0.2689 -0.0168 0.178 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.932(4) 1_645 ?
Zn1 O2 1.937(4) 1_545 ?
Zn1 O3 1.944(4) . ?
Zn1 N5 2.101(5) . ?
Zn1 K1 3.6723(15) . ?
Zn2 O6 1.925(4) 1_545 ?
Zn2 O5 1.936(4) 1_645 ?
Zn2 O4 1.939(4) . ?
Zn2 N7 2.083(4) . ?
Zn2 K1 3.9996(15) . ?
Zn3 O7 1.912(4) 1_655 ?
Zn3 O8 1.922(4) . ?
Zn3 O9 1.943(4) 1_565 ?
Zn3 N8 2.106(5) . ?
Zn4 O11 1.901(5) 1_465 ?
Zn4 O12 1.913(5) . ?
Zn4 O10 1.923(4) . ?
Zn4 N6 2.097(4) . ?
K1 O15 2.635(4) 1_545 ?
K1 O24 2.692(5) . ?
K1 O22 2.711(4) 1_645 ?
K1 O4 2.821(4) . ?
K1 O1 3.075(4) 1_645 ?
K1 K2 4.146(2) . ?
K2 O22 2.664(4) 1_645 ?
K2 O21 2.694(5) 1_545 ?
K2 O18 2.777(5) 1_645 ?
K2 O15 2.889(4) 1_545 ?
K2 C129 3.428(6) 1_545 ?
K2 C155 3.481(8) 1_645 ?
K2 C125 3.490(8) 1_545 ?
K2 C103 3.523(7) 1_645 ?
O1 C155 1.236(8) . ?
O1 Zn1 1.932(4) 1_465 ?
O1 K1 3.075(4) 1_465 ?
O2 C129 1.245(6) . ?
O2 Zn1 1.937(4) 1_565 ?
O3 C76 1.253(7) . ?
O4 C49 1.303(7) . ?
O5 C103 1.256(7) . ?
O5 Zn2 1.936(4) 1_465 ?
O6 C125 1.264(7) . ?
O6 Zn2 1.925(4) 1_565 ?
O7 C120 1.210(8) . ?
O7 Zn3 1.912(4) 1_455 ?
O8 C94 1.286(6) . ?
O9 C163 1.225(7) . ?
O9 Zn3 1.943(4) 1_545 ?
O10 C139 1.281(7) . ?
O11 C159 1.128(8) . ?
O11 Zn4 1.901(5) 1_645 ?
O12 C158 1.235(11) 1_455 ?
O13 C159 1.280(8) . ?
O14 C163 1.198(7) . ?
O15 C129 1.231(6) . ?
O15 K1 2.635(4) 1_565 ?
O15 K2 2.889(4) 1_565 ?
O16 C158 1.207(11) . ?
O17 C120 1.267(8) . ?
O18 C155 1.259(7) . ?
O18 K2 2.777(5) 1_465 ?
O19 C49 1.195(7) . ?
O20 C94 1.234(6) . ?
O21 C125 1.242(7) . ?
O21 K2 2.694(5) 1_565 ?
O22 C103 1.254(6) . ?
O22 K2 2.664(4) 1_465 ?
O22 K1 2.711(4) 1_465 ?
O23 C139 1.259(8) . ?
O24 C76 1.219(7) . ?
N1 C106 1.385(8) . ?
N1 C88 1.414(8) . ?
N1 C128 1.469(8) . ?
N2 C47 1.381(7) . ?
N2 C24 1.422(7) . ?
N2 C43 1.454(7) . ?
N3 C6 1.406(6) . ?
N3 C39 1.414(7) . ?
N3 C18 1.427(7) . ?
N4 C30 1.395(6) . ?
N4 C31 1.403(6) . ?
N4 C57 1.424(6) . ?
N5 C56 1.452(6) . ?
N5 C141 1.461(7) . ?
N5 C124 1.495(7) . ?
N6 C84 1.444(7) . ?
N6 C97 1.497(7) . ?
N6 C132 1.503(7) . ?
N7 C115 1.476(7) . ?
N7 C110 1.495(6) . ?
N7 C65 1.503(6) . ?
N8 C64 1.465(6) . ?
N8 C90 1.467(6) . ?
N8 C92 1.507(6) . ?
C1 C152 1.273(10) . ?
C1 C2 1.366(10) . ?
C1 C158 1.511(11) . ?
C2 C3 1.418(11) . ?
C3 C164 1.423(10) . ?
C4 C102 1.399(7) . ?
C4 C21 1.400(7) . ?
C4 C94 1.465(8) . ?
C5 C68 1.335(7) . ?
C5 C19 1.431(7) . ?
C5 C59 1.477(7) . ?
C6 C91 1.391(7) . ?
C6 C58 1.407(7) . ?
C7 C79 1.358(8) . ?
C7 C55 1.404(7) . ?
C7 C120 1.544(8) . ?
C8 C95 1.376(8) . ?
C8 C81 1.386(8) . ?
C8 C103 1.506(8) . ?
C9 C54 1.385(7) . ?
C9 C16 1.404(7) . ?
C9 C38 1.465(7) . ?
C10 C23 1.381(7) . ?
C10 C11 1.402(7) . ?
C10 C14 1.482(7) . ?
C11 C15 1.368(7) . ?
C12 C143 1.339(8) . ?
C12 C67 1.363(8) . ?
C12 C49 1.557(8) . ?
C13 C37 1.364(7) . ?
C13 C33 1.398(8) . ?
C13 C66 1.426(7) . ?
C14 C17 1.366(7) . ?
C14 C127 1.393(7) . ?
C15 C57 1.384(7) . ?
C16 C21 1.396(7) . ?
C17 C28 1.438(7) . ?
C18 C48 1.363(7) . ?
C18 C86 1.393(7) . ?
C19 C96 1.395(7) . ?
C20 C50 1.367(8) . ?
C20 C93 1.411(7) . ?
C20 C25 1.475(7) . ?
C22 C119 1.342(8) . ?
C22 C121 1.377(8) . ?
C22 C129 1.540(8) . ?
C23 C83 1.373(7) . ?
C24 C96 1.341(8) . ?
C24 C87 1.361(8) . ?
C25 C73 1.378(8) . ?
C25 C42 1.380(7) . ?
C26 C40 1.354(7) . ?
C26 C39 1.377(7) . ?
C27 C79 1.377(7) . ?
C27 C59 1.389(7) . ?
C28 C46 1.370(8) . ?
C29 C107 1.380(7) . ?
C29 C77 1.408(8) . ?
C29 C52 1.466(7) . ?
C30 C71 1.389(7) . ?
C30 C85 1.453(7) . ?
C31 C63 1.383(7) . ?
C31 C131 1.384(7) . ?
C32 C111 1.379(7) . ?
C32 C72 1.414(7) . ?
C32 C34 1.443(8) . ?
C33 C89 1.397(8) . ?
C34 C100 1.371(8) . ?
C34 C123 1.413(8) . ?
C35 C55 1.393(7) . ?
C35 C59 1.414(7) . ?
C36 C53 1.405(8) . ?
C36 C81 1.424(7) . ?
C37 C41 1.395(8) . ?
C38 C44 1.393(7) . ?
C38 C108 1.400(8) . ?
C39 C137 1.414(8) . ?
C40 C66 1.414(7) . ?
C41 C82 1.414(8) . ?
C42 C58 1.362(7) . ?
C43 C130 1.353(8) . ?
C43 C105 1.383(8) . ?
C44 C70 1.339(7) . ?
C45 C48 1.349(7) . ?
C45 C62 1.415(7) . ?
C46 C78 1.368(8) . ?
C46 C76 1.500(8) . ?
C47 C134 1.391(8) . ?
C47 C70 1.406(8) . ?
C50 C143 1.426(8) . ?
C51 C52 1.324(7) . ?
C51 C63 1.383(7) . ?
C52 C112 1.422(8) . ?
C53 C117 1.373(7) . ?
C53 C62 1.498(7) . ?
C54 C102 1.379(7) . ?
C56 C84 1.579(8) . ?
C57 C83 1.390(7) . ?
C60 C61 1.377(8) . ?
C60 C101 1.425(9) . ?
C61 C109 1.352(8) . ?
C61 C116 1.453(9) . ?
C62 C104 1.400(8) . ?
C64 C110 1.552(7) . ?
C65 C90 1.497(8) . ?
C66 C113 1.385(8) . ?
C67 C93 1.365(7) . ?
C68 C87 1.382(7) . ?
C69 C157 1.405(9) . ?
C69 C144 1.408(9) . ?
C69 C80 1.463(9) . ?
C71 C72 1.377(7) . ?
C73 C91 1.387(7) . ?
C74 C126 1.335(8) . ?
C74 C165 1.345(9) . ?
C74 C163 1.544(8) . ?
C75 C101 1.284(8) . ?
C75 C142 1.404(8) . ?
C75 C139 1.510(9) . ?
C77 C98 1.396(8) . ?
C78 C127 1.410(7) . ?
C80 C167 1.267(10) . ?
C80 C151 1.499(10) . ?
C82 C89 1.367(8) . ?
C82 C125 1.436(9) . ?
C85 C111 1.402(8) . ?
C86 C104 1.361(7) . ?
C88 C122 1.369(9) . ?
C88 C153 1.409(9) . ?
C92 C115 1.572(8) . ?
C95 C117 1.366(8) . ?
C97 C141 1.526(8) . ?
C98 C136 1.384(8) . ?
C99 C133 1.384(8) . ?
C99 C135 1.397(8) . ?
C99 C118 1.439(8) . ?
C100 C119 1.417(8) . ?
C103 K2 3.523(7) 1_465 ?
C105 C135 1.366(8) . ?
C106 C154 1.379(9) . ?
C106 C146 1.392(9) . ?
C107 C150 1.427(8) . ?
C108 C134 1.377(8) . ?
C109 C142 1.381(8) . ?
C112 C131 1.359(8) . ?
C113 C137 1.402(8) . ?
C114 C146 1.344(8) . ?
C114 C116 1.377(8) . ?
C116 C140 1.383(9) . ?
C118 C145 1.356(8) . ?
C118 C160 1.365(9) . ?
C121 C123 1.408(8) . ?
C122 C157 1.397(8) . ?
C124 C132 1.521(8) . ?
C125 K2 3.490(8) 1_565 ?
C126 C145 1.425(8) . ?
C128 C156 1.342(9) . ?
C128 C138 1.376(9) . ?
C129 K2 3.428(6) 1_565 ?
C130 C133 1.374(8) . ?
C136 C150 1.365(8) . ?
C136 C155 1.551(9) . ?
C138 C161 1.366(9) . ?
C140 C154 1.402(9) . ?
C144 C153 1.432(9) . ?
C147 C161 1.317(9) . ?
C147 C149 1.422(9) . ?
C147 C164 1.511(10) . ?
C148 C166 1.208(10) . ?
C148 C162 1.452(10) . ?
C148 C159 1.522(11) . ?
C149 C156 1.353(9) . ?
C151 C162 1.424(10) . ?
C152 C168 1.374(10) . ?
C155 K2 3.481(8) 1_465 ?
C158 O12 1.235(11) 1_655 ?
C160 C165 1.395(9) . ?
C164 C168 1.343(9) . ?
C166 C167 1.523(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 127.99(17) 1_645 1_545 ?
O1 Zn1 O3 106.87(18) 1_645 . ?
O2 Zn1 O3 114.58(16) 1_545 . ?
O1 Zn1 N5 109.76(17) 1_645 . ?
O2 Zn1 N5 97.89(17) 1_545 . ?
O3 Zn1 N5 93.53(17) . . ?
O1 Zn1 K1 56.83(13) 1_645 . ?
O2 Zn1 K1 93.40(13) 1_545 . ?
O3 Zn1 K1 88.72(13) . . ?
N5 Zn1 K1 166.35(12) . . ?
O6 Zn2 O5 118.71(19) 1_545 1_645 ?
O6 Zn2 O4 120.95(17) 1_545 . ?
O5 Zn2 O4 105.90(18) 1_645 . ?
O6 Zn2 N7 102.63(17) 1_545 . ?
O5 Zn2 N7 93.81(18) 1_645 . ?
O4 Zn2 N7 111.27(17) . . ?
O6 Zn2 K1 110.00(13) 1_545 . ?
O5 Zn2 K1 80.87(14) 1_645 . ?
O4 Zn2 K1 40.46(13) . . ?
N7 Zn2 K1 145.32(12) . . ?
O7 Zn3 O8 129.34(16) 1_655 . ?
O7 Zn3 O9 116.13(17) 1_655 1_565 ?
O8 Zn3 O9 108.23(17) . 1_565 ?
O7 Zn3 N8 92.25(18) 1_655 . ?
O8 Zn3 N8 108.53(17) . . ?
O9 Zn3 N8 93.66(18) 1_565 . ?
O11 Zn4 O12 114.3(2) 1_465 . ?
O11 Zn4 O10 111.1(2) 1_465 . ?
O12 Zn4 O10 128.6(2) . . ?
O11 Zn4 N6 95.1(2) 1_465 . ?
O12 Zn4 N6 94.1(2) . . ?
O10 Zn4 N6 104.68(17) . . ?
O15 K1 O24 87.75(15) 1_545 . ?
O15 K1 O22 81.45(12) 1_545 1_645 ?
O24 K1 O22 164.90(14) . 1_645 ?
O15 K1 O4 89.60(12) 1_545 . ?
O24 K1 O4 115.90(13) . . ?
O22 K1 O4 74.76(12) 1_645 . ?
O15 K1 O1 70.90(12) 1_545 1_645 ?
O24 K1 O1 76.70(12) . 1_645 ?
O22 K1 O1 89.75(12) 1_645 1_645 ?
O4 K1 O1 156.89(12) . 1_645 ?
O15 K1 Zn1 51.63(9) 1_545 . ?
O24 K1 Zn1 56.45(10) . . ?
O22 K1 Zn1 108.44(10) 1_645 . ?
O4 K1 Zn1 138.38(9) . . ?
O1 K1 Zn1 31.73(7) 1_645 . ?
O15 K1 Zn2 79.22(9) 1_545 . ?
O24 K1 Zn2 138.56(12) . . ?
O22 K1 Zn2 49.41(9) 1_645 . ?
O4 K1 Zn2 26.49(7) . . ?
O1 K1 Zn2 132.73(9) 1_645 . ?
Zn1 K1 Zn2 130.27(4) . . ?
O15 K1 K2 43.74(9) 1_545 . ?
O24 K1 K2 127.51(12) . . ?
O22 K1 K2 39.12(9) 1_645 . ?
O4 K1 K2 87.48(8) . . ?
O1 K1 K2 69.92(8) 1_645 . ?
Zn1 K1 K2 74.58(3) . . ?
Zn2 K1 K2 63.17(3) . . ?
O22 K2 O21 83.34(15) 1_645 1_545 ?
O22 K2 O18 93.36(14) 1_645 1_645 ?
O21 K2 O18 176.66(16) 1_545 1_645 ?
O22 K2 O15 77.71(13) 1_645 1_545 ?
O21 K2 O15 110.99(15) 1_545 1_545 ?
O18 K2 O15 68.62(12) 1_645 1_545 ?
O22 K2 C129 97.62(15) 1_645 1_545 ?
O21 K2 C129 117.48(17) 1_545 1_545 ?
O18 K2 C129 63.36(14) 1_645 1_545 ?
O15 K2 C129 20.25(12) 1_545 1_545 ?
O22 K2 C155 74.05(16) 1_645 1_645 ?
O21 K2 C155 157.36(18) 1_545 1_645 ?
O18 K2 C155 19.32(14) 1_645 1_645 ?
O15 K2 C155 65.63(15) 1_545 1_645 ?
C129 K2 C155 67.73(16) 1_545 1_645 ?
O22 K2 C125 84.41(15) 1_645 1_545 ?
O21 K2 C125 17.88(14) 1_545 1_545 ?
O18 K2 C125 162.47(15) 1_645 1_545 ?
O15 K2 C125 93.95(15) 1_545 1_545 ?
C129 K2 C125 99.62(17) 1_545 1_545 ?
C155 K2 C125 152.75(19) 1_645 1_545 ?
O22 K2 C103 17.16(11) 1_645 1_645 ?
O21 K2 C103 68.63(17) 1_545 1_645 ?
O18 K2 C103 108.03(16) 1_645 1_645 ?
O15 K2 C103 91.59(13) 1_545 1_645 ?
C129 K2 C103 111.85(15) 1_545 1_645 ?
C155 K2 C103 88.86(18) 1_645 1_645 ?
C125 K2 C103 73.18(17) 1_545 1_645 ?
O22 K2 K1 39.94(9) 1_645 . ?
O21 K2 K1 106.35(12) 1_545 . ?
O18 K2 K1 71.17(10) 1_645 . ?
O15 K2 K1 39.09(9) 1_545 . ?
C129 K2 K1 58.17(12) 1_545 . ?
C155 K2 K1 55.97(14) 1_645 . ?
C125 K2 K1 96.78(13) 1_545 . ?
C103 K2 K1 55.94(9) 1_645 . ?
C155 O1 Zn1 114.8(4) . 1_465 ?
C155 O1 K1 106.6(4) . 1_465 ?
Zn1 O1 K1 91.44(15) 1_465 1_465 ?
C129 O2 Zn1 113.8(4) . 1_565 ?
C76 O3 Zn1 124.0(4) . . ?
C49 O4 Zn2 108.7(4) . . ?
C49 O4 K1 121.0(4) . . ?
Zn2 O4 K1 113.05(17) . . ?
C103 O5 Zn2 120.6(4) . 1_465 ?
C125 O6 Zn2 130.2(4) . 1_565 ?
C120 O7 Zn3 119.1(4) . 1_455 ?
C94 O8 Zn3 120.9(4) . . ?
C163 O9 Zn3 124.1(4) . 1_545 ?
C139 O10 Zn4 116.8(5) . . ?
C159 O11 Zn4 121.3(7) . 1_645 ?
C158 O12 Zn4 122.1(7) 1_455 . ?
C129 O15 K1 147.8(4) . 1_565 ?
C129 O15 K2 105.4(3) . 1_565 ?
K1 O15 K2 97.17(13) 1_565 1_565 ?
C155 O18 K2 113.8(4) . 1_465 ?
C125 O21 K2 120.4(4) . 1_565 ?
C103 O22 K2 124.0(4) . 1_465 ?
C103 O22 K1 129.4(4) . 1_465 ?
K2 O22 K1 100.95(15) 1_465 1_465 ?
C76 O24 K1 140.6(4) . . ?
C106 N1 C88 122.1(6) . . ?
C106 N1 C128 117.3(6) . . ?
C88 N1 C128 120.5(6) . . ?
C47 N2 C24 121.9(5) . . ?
C47 N2 C43 117.7(5) . . ?
C24 N2 C43 120.1(5) . . ?
C6 N3 C39 119.2(4) . . ?
C6 N3 C18 121.5(5) . . ?
C39 N3 C18 119.2(5) . . ?
C30 N4 C31 117.9(4) . . ?
C30 N4 C57 120.2(4) . . ?
C31 N4 C57 120.4(4) . . ?
C56 N5 C141 107.4(5) . . ?
C56 N5 C124 110.1(5) . . ?
C141 N5 C124 110.2(5) . . ?
C56 N5 Zn1 112.6(4) . . ?
C141 N5 Zn1 106.5(4) . . ?
C124 N5 Zn1 110.0(3) . . ?
C84 N6 C97 108.1(5) . . ?
C84 N6 C132 108.0(5) . . ?
C97 N6 C132 106.6(5) . . ?
C84 N6 Zn4 112.1(4) . . ?
C97 N6 Zn4 108.8(4) . . ?
C132 N6 Zn4 113.0(4) . . ?
C115 N7 C110 108.0(4) . . ?
C115 N7 C65 105.8(5) . . ?
C110 N7 C65 106.8(4) . . ?
C115 N7 Zn2 113.7(4) . . ?
C110 N7 Zn2 113.3(3) . . ?
C65 N7 Zn2 108.7(3) . . ?
C64 N8 C90 108.4(4) . . ?
C64 N8 C92 107.9(4) . . ?
C90 N8 C92 108.9(4) . . ?
C64 N8 Zn3 112.1(3) . . ?
C90 N8 Zn3 108.4(3) . . ?
C92 N8 Zn3 111.0(4) . . ?
C152 C1 C2 117.5(8) . . ?
C152 C1 C158 123.3(9) . . ?
C2 C1 C158 118.9(9) . . ?
C1 C2 C3 120.6(8) . . ?
C2 C3 C164 118.8(8) . . ?
C102 C4 C21 116.3(5) . . ?
C102 C4 C94 121.5(5) . . ?
C21 C4 C94 122.1(5) . . ?
C68 C5 C19 116.6(5) . . ?
C68 C5 C59 124.4(5) . . ?
C19 C5 C59 118.9(6) . . ?
C91 C6 N3 121.4(5) . . ?
C91 C6 C58 116.3(5) . . ?
N3 C6 C58 122.3(5) . . ?
C79 C7 C55 118.8(6) . . ?
C79 C7 C120 120.6(6) . . ?
C55 C7 C120 120.2(6) . . ?
C95 C8 C81 117.8(6) . . ?
C95 C8 C103 124.4(6) . . ?
C81 C8 C103 117.8(6) . . ?
C54 C9 C16 117.5(5) . . ?
C54 C9 C38 121.8(5) . . ?
C16 C9 C38 120.7(5) . . ?
C23 C10 C11 116.2(5) . . ?
C23 C10 C14 121.5(6) . . ?
C11 C10 C14 122.3(5) . . ?
C15 C11 C10 121.5(5) . . ?
C143 C12 C67 122.2(6) . . ?
C143 C12 C49 117.1(6) . . ?
C67 C12 C49 120.7(6) . . ?
C37 C13 C33 116.8(6) . . ?
C37 C13 C66 121.6(5) . . ?
C33 C13 C66 121.4(5) . . ?
C17 C14 C127 119.3(5) . . ?
C17 C14 C10 122.7(5) . . ?
C127 C14 C10 118.0(5) . . ?
C11 C15 C57 120.8(6) . . ?
C21 C16 C9 121.4(5) . . ?
C14 C17 C28 120.0(6) . . ?
C48 C18 C86 117.9(5) . . ?
C48 C18 N3 122.0(5) . . ?
C86 C18 N3 120.0(6) . . ?
C96 C19 C5 119.7(6) . . ?
C50 C20 C93 115.9(5) . . ?
C50 C20 C25 122.4(5) . . ?
C93 C20 C25 121.6(6) . . ?
C16 C21 C4 121.0(5) . . ?
C119 C22 C121 120.7(6) . . ?
C119 C22 C129 118.4(6) . . ?
C121 C22 C129 120.8(6) . . ?
C83 C23 C10 123.4(5) . . ?
C96 C24 C87 118.0(5) . . ?
C96 C24 N2 122.1(6) . . ?
C87 C24 N2 119.8(6) . . ?
C73 C25 C42 118.4(5) . . ?
C73 C25 C20 120.6(5) . . ?
C42 C25 C20 121.0(6) . . ?
C40 C26 C39 119.3(5) . . ?
C79 C27 C59 121.0(6) . . ?
C46 C28 C17 120.4(6) . . ?
C107 C29 C77 118.2(5) . . ?
C107 C29 C52 121.1(5) . . ?
C77 C29 C52 120.7(6) . . ?
C71 C30 N4 124.0(5) . . ?
C71 C30 C85 117.1(5) . . ?
N4 C30 C85 118.9(5) . . ?
C63 C31 C131 117.8(5) . . ?
C63 C31 N4 120.3(5) . . ?
C131 C31 N4 121.9(5) . . ?
C111 C32 C72 117.6(5) . . ?
C111 C32 C34 123.3(5) . . ?
C72 C32 C34 119.0(5) . . ?
C89 C33 C13 121.1(6) . . ?
C100 C34 C123 115.7(6) . . ?
C100 C34 C32 122.0(6) . . ?
C123 C34 C32 122.3(6) . . ?
C55 C35 C59 121.2(6) . . ?
C53 C36 C81 118.7(6) . . ?
C13 C37 C41 123.1(6) . . ?
C44 C38 C108 116.3(5) . . ?
C44 C38 C9 122.0(5) . . ?
C108 C38 C9 121.7(5) . . ?
C26 C39 N3 122.2(5) . . ?
C26 C39 C137 119.8(6) . . ?
N3 C39 C137 118.0(5) . . ?
C26 C40 C66 124.5(6) . . ?
C37 C41 C82 119.7(6) . . ?
C58 C42 C25 120.7(6) . . ?
C130 C43 C105 119.1(6) . . ?
C130 C43 N2 121.1(6) . . ?
C105 C43 N2 119.8(6) . . ?
C70 C44 C38 120.9(5) . . ?
C48 C45 C62 119.5(6) . . ?
C78 C46 C28 119.1(5) . . ?
C78 C46 C76 120.1(6) . . ?
C28 C46 C76 120.8(6) . . ?
N2 C47 C134 122.4(5) . . ?
N2 C47 C70 121.8(6) . . ?
C134 C47 C70 115.7(6) . . ?
C45 C48 C18 123.2(6) . . ?
O19 C49 O4 124.5(6) . . ?
O19 C49 C12 120.2(6) . . ?
O4 C49 C12 115.2(6) . . ?
C20 C50 C143 122.6(6) . . ?
C52 C51 C63 125.1(6) . . ?
C51 C52 C112 115.1(5) . . ?
C51 C52 C29 123.3(6) . . ?
C112 C52 C29 121.6(6) . . ?
C117 C53 C36 120.0(6) . . ?
C117 C53 C62 122.4(6) . . ?
C36 C53 C62 117.6(6) . . ?
C102 C54 C9 120.8(5) . . ?
C35 C55 C7 119.5(6) . . ?
N5 C56 C84 109.4(5) . . ?
C15 C57 C83 118.9(5) . . ?
C15 C57 N4 119.9(5) . . ?
C83 C57 N4 121.1(5) . . ?
C42 C58 C6 122.3(6) . . ?
C27 C59 C35 117.0(5) . . ?
C27 C59 C5 121.1(6) . . ?
C35 C59 C5 121.8(5) . . ?
C61 C60 C101 120.2(6) . . ?
C109 C61 C60 117.8(6) . . ?
C109 C61 C116 120.7(6) . . ?
C60 C61 C116 121.3(6) . . ?
C104 C62 C45 117.7(5) . . ?
C104 C62 C53 120.9(6) . . ?
C45 C62 C53 121.4(6) . . ?
C51 C63 C31 119.2(6) . . ?
N8 C64 C110 110.6(4) . . ?
C90 C65 N7 112.3(5) . . ?
C113 C66 C40 115.0(6) . . ?
C113 C66 C13 122.0(6) . . ?
C40 C66 C13 123.0(6) . . ?
C12 C67 C93 119.7(5) . . ?
C5 C68 C87 122.1(6) . . ?
C157 C69 C144 119.2(6) . . ?
C157 C69 C80 121.1(7) . . ?
C144 C69 C80 119.5(7) . . ?
C44 C70 C47 123.8(6) . . ?
C72 C71 C30 121.6(5) . . ?
C71 C72 C32 122.0(5) . . ?
C25 C73 C91 121.2(5) . . ?
C126 C74 C165 117.1(7) . . ?
C126 C74 C163 119.7(7) . . ?
C165 C74 C163 123.2(7) . . ?
C101 C75 C142 120.9(7) . . ?
C101 C75 C139 120.2(7) . . ?
C142 C75 C139 118.8(6) . . ?
O24 C76 O3 126.3(6) . . ?
O24 C76 C46 119.1(7) . . ?
O3 C76 C46 114.5(6) . . ?
C98 C77 C29 121.0(6) . . ?
C46 C78 C127 121.3(6) . . ?
C7 C79 C27 122.0(6) . . ?
C167 C80 C69 125.0(8) . . ?
C167 C80 C151 116.3(8) . . ?
C69 C80 C151 118.6(7) . . ?
C8 C81 C36 120.5(6) . . ?
C89 C82 C41 117.3(6) . . ?
C89 C82 C125 122.7(6) . . ?
C41 C82 C125 119.7(6) . . ?
C23 C83 C57 119.1(5) . . ?
N6 C84 C56 110.7(5) . . ?
C111 C85 C30 119.8(5) . . ?
C104 C86 C18 120.9(6) . . ?
C24 C87 C68 121.9(6) . . ?
C122 C88 C153 119.1(7) . . ?
C122 C88 N1 122.7(7) . . ?
C153 C88 N1 118.2(7) . . ?
C82 C89 C33 122.0(6) . . ?
N8 C90 C65 111.2(5) . . ?
C73 C91 C6 121.1(6) . . ?
N8 C92 C115 108.5(5) . . ?
C67 C93 C20 121.8(6) . . ?
O20 C94 O8 123.8(6) . . ?
O20 C94 C4 120.4(6) . . ?
O8 C94 C4 115.5(5) . . ?
C117 C95 C8 123.4(6) . . ?
C24 C96 C19 121.6(6) . . ?
N6 C97 C141 110.7(5) . . ?
C136 C98 C77 119.4(6) . . ?
C133 C99 C135 115.2(6) . . ?
C133 C99 C118 123.3(6) . . ?
C135 C99 C118 121.6(6) . . ?
C34 C100 C119 122.3(6) . . ?
C75 C101 C60 120.5(7) . . ?
C54 C102 C4 122.9(5) . . ?
O22 C103 O5 125.4(6) . . ?
O22 C103 C8 117.2(7) . . ?
O5 C103 C8 117.4(6) . . ?
O22 C103 K2 38.8(3) . 1_465 ?
O5 C103 K2 113.5(4) . 1_465 ?
C8 C103 K2 114.1(4) . 1_465 ?
C86 C104 C62 120.8(6) . . ?
C135 C105 C43 120.1(6) . . ?
C154 C106 N1 119.4(7) . . ?
C154 C106 C146 118.1(7) . . ?
N1 C106 C146 122.5(7) . . ?
C29 C107 C150 120.3(6) . . ?
C134 C108 C38 122.5(6) . . ?
C61 C109 C142 122.0(6) . . ?
N7 C110 C64 110.9(4) . . ?
C32 C111 C85 121.9(5) . . ?
C131 C112 C52 121.9(6) . . ?
C66 C113 C137 122.7(6) . . ?
C146 C114 C116 124.0(7) . . ?
N7 C115 C92 112.0(5) . . ?
C114 C116 C140 115.1(7) . . ?
C114 C116 C61 123.6(6) . . ?
C140 C116 C61 121.3(7) . . ?
C95 C117 C53 119.6(6) . . ?
C145 C118 C160 116.6(7) . . ?
C145 C118 C99 121.2(7) . . ?
C160 C118 C99 122.3(7) . . ?
C22 C119 C100 120.2(6) . . ?
O7 C120 O17 126.6(6) . . ?
O7 C120 C7 118.6(7) . . ?
O17 C120 C7 114.8(7) . . ?
C22 C121 C123 118.8(6) . . ?
C88 C122 C157 121.9(7) . . ?
C121 C123 C34 122.2(6) . . ?
N5 C124 C132 108.3(5) . . ?
O21 C125 O6 120.9(7) . . ?
O21 C125 C82 121.1(7) . . ?
O6 C125 C82 117.9(7) . . ?
O21 C125 K2 41.8(4) . 1_565 ?
O6 C125 K2 94.7(4) . 1_565 ?
C82 C125 K2 130.8(5) . 1_565 ?
C74 C126 C145 122.9(7) . . ?
C14 C127 C78 119.8(6) . . ?
C156 C128 C138 119.0(7) . . ?
C156 C128 N1 122.0(7) . . ?
C138 C128 N1 119.0(7) . . ?
O15 C129 O2 127.4(6) . . ?
O15 C129 C22 118.6(6) . . ?
O2 C129 C22 113.9(6) . . ?
O15 C129 K2 54.3(3) . 1_565 ?
O2 C129 K2 128.7(4) . 1_565 ?
C22 C129 K2 90.7(3) . 1_565 ?
C43 C130 C133 120.1(6) . . ?
C112 C131 C31 120.9(6) . . ?
N6 C132 C124 112.7(5) . . ?
C130 C133 C99 123.0(6) . . ?
C108 C134 C47 120.6(6) . . ?
C105 C135 C99 122.3(6) . . ?
C150 C136 C98 120.9(6) . . ?
C150 C136 C155 119.9(6) . . ?
C98 C136 C155 118.8(6) . . ?
C113 C137 C39 118.6(6) . . ?
C161 C138 C128 122.0(7) . . ?
O23 C139 O10 122.4(7) . . ?
O23 C139 C75 120.8(7) . . ?
O10 C139 C75 116.7(7) . . ?
C116 C140 C154 122.8(7) . . ?
N5 C141 C97 110.7(5) . . ?
C109 C142 C75 118.5(6) . . ?
C12 C143 C50 117.7(6) . . ?
C69 C144 C153 119.3(7) . . ?
C118 C145 C126 119.7(7) . . ?
C114 C146 C106 120.7(6) . . ?
C161 C147 C149 119.3(7) . . ?
C161 C147 C164 121.8(7) . . ?
C149 C147 C164 118.8(8) . . ?
C166 C148 C162 124.5(9) . . ?
C166 C148 C159 120.2(8) . . ?
C162 C148 C159 115.3(8) . . ?
C156 C149 C147 120.2(7) . . ?
C136 C150 C107 119.7(6) . . ?
C162 C151 C80 121.0(7) . . ?
C1 C152 C168 126.0(8) . . ?
C88 C153 C144 120.3(7) . . ?
C106 C154 C140 119.3(7) . . ?
O1 C155 O18 125.5(6) . . ?
O1 C155 C136 117.0(7) . . ?
O18 C155 C136 117.5(7) . . ?
O1 C155 K2 119.6(4) . 1_465 ?
O18 C155 K2 46.9(3) . 1_465 ?
C136 C155 K2 101.2(4) . 1_465 ?
C128 C156 C149 120.0(7) . . ?
C122 C157 C69 120.3(7) . . ?
O16 C158 O12 123.4(10) . 1_655 ?
O16 C158 C1 120.8(11) . . ?
O12 C158 C1 115.3(11) 1_655 . ?
O11 C159 O13 118.3(10) . . ?
O11 C159 C148 122.0(9) . . ?
O13 C159 C148 119.5(8) . . ?
C118 C160 C165 122.5(8) . . ?
C147 C161 C138 119.4(7) . . ?
C151 C162 C148 115.2(8) . . ?
O14 C163 O9 127.7(7) . . ?
O14 C163 C74 117.1(7) . . ?
O9 C163 C74 115.0(7) . . ?
C168 C164 C3 116.9(8) . . ?
C168 C164 C147 120.7(8) . . ?
C3 C164 C147 122.3(8) . . ?
C74 C165 C160 121.1(8) . . ?
C148 C166 C167 120.1(9) . . ?
C80 C167 C166 122.7(9) . . ?
C164 C168 C152 120.1(8) . . ?

_refine_diff_density_max         0.734
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.067

_shelxl_version_number           2014-3


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.019 0.017 -0.003 8308.6 1184.9
_platon_squeeze_details          
;
;


# start Validation Reply Form
_vrf_THETM01_I                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal under investigation showed no significant intensity
above 1\A resolution.
;
# end Validation Reply Form
