# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2220050'
loop_
_audit_author_name
_audit_author_address
'Iwona Justyniak'
;Institute of Physical Chemistry, Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2022-11-20 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 33 Note
RESPONSE: The unit cell is reasonable large and these low angle
reflections are probably missing due to the beamstop.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H50 N8 Zn3'
_chemical_formula_weight         1007.13

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   18.5634(3)
_cell_length_b                   24.5535(4)
_cell_length_c                   22.3642(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.018(2)
_cell_angle_gamma                90
_cell_volume                     9747.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10654
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.375

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             4160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.509
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            49944
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.015
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             21042
_reflns_number_gt                16019
_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 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    
'SHELXT (Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
CrystalMaker (Palmer, D. C. (2014) CrystalMaker Software Ltd, Begbroke, Oxfordshire, England.)
ORTEP III (Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_computing_publication_material  
;
WinGX: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_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)+(0.0208P)²+10.3452P] 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         21042
_refine_ls_number_parameters     1175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0844
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   1.044
_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
C1 C 0.77635(17) 0.61461(12) 0.85574(15) 0.0227(7) Uani 1 1 d . . . . .
H1A H 0.763959 0.618813 0.895188 0.034 Uiso 1 1 calc R U . . .
H1B H 0.739048 0.634046 0.822428 0.034 Uiso 1 1 calc R U . . .
H1C H 0.826538 0.629700 0.860285 0.034 Uiso 1 1 calc R U . . .
C2 C 0.61796(17) 0.46598(13) 0.57939(13) 0.0227(7) Uani 1 1 d . . . . .
H2A H 0.627326 0.429924 0.564392 0.034 Uiso 1 1 calc R U . . .
H2B H 0.659498 0.490492 0.579040 0.034 Uiso 1 1 calc R U . . .
H2C H 0.570652 0.480598 0.552000 0.034 Uiso 1 1 calc R U . . .
C3 C 0.61716(14) 0.53963(12) 0.77489(13) 0.0139(6) Uani 1 1 d . . . . .
H3 H 0.598143 0.572913 0.785816 0.017 Uiso 1 1 calc R U . . .
C4 C 0.63816(16) 0.51620(11) 0.88015(14) 0.0156(6) Uani 1 1 d . . . . .
C5 C 0.69249(17) 0.50941(12) 0.93744(14) 0.0202(7) Uani 1 1 d . . . . .
H5 H 0.742403 0.499584 0.938672 0.024 Uiso 1 1 calc R U . . .
C6 C 0.67449(18) 0.51686(13) 0.99284(15) 0.0254(7) Uani 1 1 d . . . . .
H6 H 0.712085 0.511631 1.031657 0.030 Uiso 1 1 calc R U . . .
C7 C 0.60223(19) 0.53186(14) 0.99228(15) 0.0292(8) Uani 1 1 d . . . . .
H7 H 0.590327 0.537626 1.030319 0.035 Uiso 1 1 calc R U . . .
C8 C 0.54797(18) 0.53826(13) 0.93547(16) 0.0270(8) Uani 1 1 d . . . . .
H8 H 0.498290 0.548392 0.934606 0.032 Uiso 1 1 calc R U . . .
C9 C 0.56469(16) 0.53015(12) 0.87966(15) 0.0203(7) Uani 1 1 d . . . . .
H9 H 0.526357 0.534046 0.841018 0.024 Uiso 1 1 calc R U . . .
C10 C 0.57148(15) 0.57360(11) 0.67466(13) 0.0145(6) Uani 1 1 d . . . . .
C11 C 0.61040(16) 0.62274(12) 0.67850(14) 0.0185(6) Uani 1 1 d . . . . .
H11 H 0.658185 0.627027 0.708647 0.022 Uiso 1 1 calc R U . . .
C12 C 0.57975(16) 0.66498(13) 0.63875(15) 0.0225(7) Uani 1 1 d . . . . .
H12 H 0.606135 0.698516 0.642010 0.027 Uiso 1 1 calc R U . . .
C13 C 0.50982(16) 0.65879(13) 0.59350(15) 0.0216(7) Uani 1 1 d . . . . .
H13 H 0.488480 0.688025 0.566242 0.026 Uiso 1 1 calc R U . . .
C14 C 0.47223(16) 0.60965(12) 0.58895(14) 0.0211(7) Uani 1 1 d . . . . .
H14 H 0.425015 0.605057 0.558124 0.025 Uiso 1 1 calc R U . . .
C15 C 0.50288(15) 0.56694(12) 0.62904(14) 0.0183(6) Uani 1 1 d . . . . .
H15 H 0.476926 0.533182 0.625257 0.022 Uiso 1 1 calc R U . . .
C16 C 0.76706(14) 0.46895(11) 0.71685(13) 0.0120(6) Uani 1 1 d . . . . .
H16 H 0.788132 0.462698 0.683533 0.014 Uiso 1 1 calc R U . . .
C17 C 0.81604(15) 0.55556(11) 0.71659(14) 0.0143(6) Uani 1 1 d . . . . .
C18 C 0.88038(15) 0.58315(12) 0.75195(14) 0.0192(7) Uani 1 1 d . . . . .
H18 H 0.900926 0.575599 0.795274 0.023 Uiso 1 1 calc R U . . .
C19 C 0.91404(17) 0.62168(13) 0.72325(16) 0.0234(7) Uani 1 1 d . . . . .
H19 H 0.957886 0.640283 0.747176 0.028 Uiso 1 1 calc R U . . .
C20 C 0.88457(17) 0.63322(12) 0.66050(15) 0.0224(7) Uani 1 1 d . . . . .
H20 H 0.908295 0.659294 0.641156 0.027 Uiso 1 1 calc R U . . .
C21 C 0.82023(16) 0.60657(12) 0.62590(15) 0.0204(7) Uani 1 1 d . . . . .
H21 H 0.799449 0.614758 0.582750 0.024 Uiso 1 1 calc R U . . .
C22 C 0.78569(16) 0.56791(12) 0.65370(14) 0.0167(6) Uani 1 1 d . . . . .
H22 H 0.741335 0.549957 0.629640 0.020 Uiso 1 1 calc R U . . .
C23 C 0.73983(15) 0.37572(11) 0.70987(13) 0.0150(6) Uani 1 1 d . . . . .
C24 C 0.81308(16) 0.36035(12) 0.71235(15) 0.0209(7) Uani 1 1 d . . . . .
H24 H 0.853287 0.385454 0.727241 0.025 Uiso 1 1 calc R U . . .
C25 C 0.82774(17) 0.30887(13) 0.69333(16) 0.0270(8) Uani 1 1 d . . . . .
H25 H 0.877677 0.299365 0.694288 0.032 Uiso 1 1 calc R U . . .
C26 C 0.77037(18) 0.27116(13) 0.67296(16) 0.0278(8) Uani 1 1 d . . . . .
H26 H 0.780757 0.235810 0.660319 0.033 Uiso 1 1 calc R U . . .
C27 C 0.69747(17) 0.28557(12) 0.67119(14) 0.0218(7) Uani 1 1 d . . . . .
H27 H 0.657726 0.259910 0.657562 0.026 Uiso 1 1 calc R U . . .
C28 C 0.68254(16) 0.33743(12) 0.68932(14) 0.0171(6) Uani 1 1 d . . . . .
H28 H 0.632398 0.346957 0.687671 0.021 Uiso 1 1 calc R U . . .
C29 C 0.83215(15) 0.42609(11) 0.89625(13) 0.0137(6) Uani 1 1 d . . . . .
H29 H 0.873374 0.405886 0.921819 0.016 Uiso 1 1 calc R U . . .
C30 C 0.92331(15) 0.49264(11) 0.90176(13) 0.0129(6) Uani 1 1 d . . . . .
C31 C 0.94568(15) 0.54295(11) 0.93049(13) 0.0150(6) Uani 1 1 d . . . . .
H31 H 0.909579 0.566571 0.939353 0.018 Uiso 1 1 calc R U . . .
C32 C 1.02107(16) 0.55826(12) 0.94605(14) 0.0185(6) Uani 1 1 d . . . . .
H32 H 1.035990 0.592685 0.965028 0.022 Uiso 1 1 calc R U . . .
C33 C 1.07464(16) 0.52409(12) 0.93428(14) 0.0197(7) Uani 1 1 d . . . . .
H33 H 1.126064 0.534762 0.945663 0.024 Uiso 1 1 calc R U . . .
C34 C 1.05275(16) 0.47416(12) 0.90575(14) 0.0203(7) Uani 1 1 d . . . . .
H34 H 1.089218 0.450415 0.897654 0.024 Uiso 1 1 calc R U . . .
C35 C 0.97731(16) 0.45890(12) 0.88900(14) 0.0172(6) Uani 1 1 d . . . . .
H35 H 0.962419 0.425024 0.868597 0.021 Uiso 1 1 calc R U . . .
C36 C 0.76527(15) 0.34633(11) 0.89927(14) 0.0144(6) Uani 1 1 d . . . . .
C37 C 0.78746(15) 0.33612(12) 0.96345(14) 0.0178(6) Uani 1 1 d . . . . .
H37 H 0.802149 0.365388 0.992242 0.021 Uiso 1 1 calc R U . . .
C38 C 0.78804(17) 0.28297(13) 0.98520(15) 0.0244(7) Uani 1 1 d . . . . .
H38 H 0.804467 0.276032 1.028892 0.029 Uiso 1 1 calc R U . . .
C39 C 0.76494(16) 0.24015(12) 0.94386(15) 0.0230(7) Uani 1 1 d . . . . .
H39 H 0.765446 0.203964 0.959030 0.028 Uiso 1 1 calc R U . . .
C40 C 0.74101(16) 0.25040(13) 0.88007(15) 0.0231(7) Uani 1 1 d . . . . .
H40 H 0.724197 0.221236 0.851470 0.028 Uiso 1 1 calc R U . . .
C41 C 0.74157(15) 0.30321(12) 0.85793(14) 0.0177(6) Uani 1 1 d . . . . .
H41 H 0.725629 0.309897 0.814175 0.021 Uiso 1 1 calc R U . . .
C42 C 0.52874(15) 0.38956(11) 0.73843(13) 0.0145(6) Uani 1 1 d . . . . .
H42 H 0.482770 0.372749 0.738757 0.017 Uiso 1 1 calc R U . . .
C43 C 0.46096(15) 0.41393(12) 0.63702(14) 0.0159(6) Uani 1 1 d . . . . .
C44 C 0.39536(15) 0.43395(12) 0.64785(14) 0.0176(6) Uani 1 1 d . . . . .
H44 H 0.396102 0.445637 0.688521 0.021 Uiso 1 1 calc R U . . .
C45 C 0.32884(16) 0.43667(14) 0.59862(15) 0.0251(7) Uani 1 1 d . . . . .
H45 H 0.284021 0.449653 0.606062 0.030 Uiso 1 1 calc R U . . .
C46 C 0.32762(18) 0.42076(16) 0.53953(16) 0.0344(9) Uani 1 1 d . . . . .
H46 H 0.282314 0.423470 0.506107 0.041 Uiso 1 1 calc R U . . .
C47 C 0.39237(18) 0.40073(16) 0.52849(15) 0.0332(9) Uani 1 1 d . . . . .
H47 H 0.391234 0.389321 0.487639 0.040 Uiso 1 1 calc R U . . .
C48 C 0.45858(16) 0.39733(13) 0.57689(14) 0.0218(7) Uani 1 1 d . . . . .
H48 H 0.502810 0.383576 0.569093 0.026 Uiso 1 1 calc R U . . .
C49 C 0.57132(15) 0.35433(12) 0.83922(13) 0.0154(6) Uani 1 1 d . . . . .
C50 C 0.54169(15) 0.30178(12) 0.82659(14) 0.0164(6) Uani 1 1 d . . . . .
H50 H 0.530722 0.287580 0.785384 0.020 Uiso 1 1 calc R U . . .
C51 C 0.52822(16) 0.27035(13) 0.87328(15) 0.0212(7) Uani 1 1 d . . . . .
H51 H 0.506979 0.235051 0.863895 0.025 Uiso 1 1 calc R U . . .
C52 C 0.54563(17) 0.29017(13) 0.93397(15) 0.0256(7) Uani 1 1 d . . . . .
H52 H 0.536570 0.268472 0.966200 0.031 Uiso 1 1 calc R U . . .
C53 C 0.57634(18) 0.34185(14) 0.94728(15) 0.0285(8) Uani 1 1 d . . . . .
H53 H 0.589151 0.355269 0.988912 0.034 Uiso 1 1 calc R U . . .
C54 C 0.58845(16) 0.37407(13) 0.90014(14) 0.0212(7) Uani 1 1 d . . . . .
H54 H 0.608506 0.409708 0.909472 0.025 Uiso 1 1 calc R U . . .
C55 C 0.30207(18) 0.62623(12) 0.79326(16) 0.0262(7) Uani 1 1 d . . . . .
H55A H 0.259193 0.602329 0.774283 0.039 Uiso 1 1 calc R U . . .
H55B H 0.317870 0.621274 0.838727 0.039 Uiso 1 1 calc R U . . .
H55C H 0.343980 0.617085 0.776734 0.039 Uiso 1 1 calc R U . . .
C56 C 0.21566(16) 0.82822(13) 0.54072(14) 0.0232(7) Uani 1 1 d . . . . .
H56A H 0.228649 0.863928 0.527225 0.035 Uiso 1 1 calc R U . . .
H56B H 0.167666 0.830786 0.550539 0.035 Uiso 1 1 calc R U . . .
H56C H 0.211031 0.801658 0.507100 0.035 Uiso 1 1 calc R U . . .
C57 C 0.36606(14) 0.71001(12) 0.69526(13) 0.0132(6) Uani 1 1 d . . . . .
H57 H 0.390652 0.675807 0.697609 0.016 Uiso 1 1 calc R U . . .
C58 C 0.44467(15) 0.72090(11) 0.79661(13) 0.0138(6) Uani 1 1 d . . . . .
C59 C 0.44644(16) 0.72041(13) 0.85934(14) 0.0207(7) Uani 1 1 d . . . . .
H59 H 0.404206 0.732982 0.871214 0.025 Uiso 1 1 calc R U . . .
C60 C 0.51012(17) 0.70149(13) 0.90457(14) 0.0264(7) Uani 1 1 d . . . . .
H60 H 0.511124 0.701255 0.947284 0.032 Uiso 1 1 calc R U . . .
C61 C 0.57194(17) 0.68303(13) 0.88790(15) 0.0262(8) Uani 1 1 d . . . . .
H61 H 0.614709 0.669114 0.918752 0.031 Uiso 1 1 calc R U . . .
C62 C 0.57089(16) 0.68501(12) 0.82618(15) 0.0209(7) Uani 1 1 d . . . . .
H62 H 0.613558 0.672800 0.814693 0.025 Uiso 1 1 calc R U . . .
C63 C 0.50857(15) 0.70454(11) 0.78051(14) 0.0161(6) Uani 1 1 d . . . . .
H63 H 0.509329 0.706792 0.738289 0.019 Uiso 1 1 calc R U . . .
C64 C 0.30316(14) 0.68331(12) 0.59397(13) 0.0139(6) Uani 1 1 d . . . . .
C65 C 0.28296(15) 0.63153(12) 0.60931(14) 0.0178(6) Uani 1 1 d . . . . .
H65 H 0.283595 0.623651 0.651053 0.021 Uiso 1 1 calc R U . . .
C66 C 0.26201(16) 0.59165(13) 0.56372(16) 0.0240(7) Uani 1 1 d . . . . .
H66 H 0.249169 0.556292 0.574517 0.029 Uiso 1 1 calc R U . . .
C67 C 0.25965(16) 0.60290(14) 0.50261(16) 0.0259(8) Uani 1 1 d . . . . .
H67 H 0.245233 0.575402 0.471502 0.031 Uiso 1 1 calc R U . . .
C68 C 0.27838(16) 0.65441(14) 0.48699(15) 0.0247(7) Uani 1 1 d . . . . .
H68 H 0.276207 0.662324 0.444915 0.030 Uiso 1 1 calc R U . . .
C69 C 0.30029(16) 0.69451(13) 0.53222(14) 0.0199(7) Uani 1 1 d . . . . .
H69 H 0.313378 0.729703 0.521142 0.024 Uiso 1 1 calc R U . . .
C70 C 0.18729(15) 0.78330(11) 0.67670(13) 0.0136(6) Uani 1 1 d . . . . .
H70 H 0.140604 0.793388 0.647791 0.016 Uiso 1 1 calc R U . . .
C71 C 0.14324(15) 0.69470(12) 0.65506(15) 0.0205(7) Uani 1 1 d . . . . .
C72 C 0.11702(17) 0.65125(12) 0.68264(18) 0.0285(8) Uani 1 1 d . . . . .
H72 H 0.132077 0.647387 0.726843 0.034 Uiso 1 1 calc R U . . .
C73 C 0.06845(19) 0.61335(15) 0.6450(3) 0.0497(13) Uani 1 1 d . . . . .
H73 H 0.050479 0.583400 0.663377 0.060 Uiso 1 1 calc R U . . .
C74 C 0.0463(2) 0.61955(19) 0.5801(3) 0.0609(16) Uani 1 1 d . . . . .
H74 H 0.014042 0.593377 0.554319 0.073 Uiso 1 1 calc R U . . .
C75 C 0.07101(19) 0.66323(18) 0.5535(2) 0.0467(12) Uani 1 1 d . . . . .
H75 H 0.054097 0.667974 0.509464 0.056 Uiso 1 1 calc R U . . .
C76 C 0.12033(16) 0.70049(14) 0.59025(16) 0.0288(8) Uani 1 1 d . . . . .
H76 H 0.138570 0.730004 0.571338 0.035 Uiso 1 1 calc R U . . .
C77 C 0.20906(15) 0.87717(11) 0.68697(12) 0.0131(6) Uani 1 1 d . . . . .
C78 C 0.13609(15) 0.88864(12) 0.68838(14) 0.0178(6) Uani 1 1 d . . . . .
H78 H 0.105351 0.860137 0.696082 0.021 Uiso 1 1 calc R U . . .
C79 C 0.10786(17) 0.94121(13) 0.67866(15) 0.0226(7) Uani 1 1 d . . . . .
H79 H 0.057427 0.948223 0.678369 0.027 Uiso 1 1 calc R U . . .
C80 C 0.15260(17) 0.98357(12) 0.66937(14) 0.0222(7) Uani 1 1 d . . . . .
H80 H 0.133423 1.019681 0.663609 0.027 Uiso 1 1 calc R U . . .
C81 C 0.22581(16) 0.97286(12) 0.66855(14) 0.0188(6) Uani 1 1 d . . . . .
H81 H 0.257048 1.001784 0.662674 0.023 Uiso 1 1 calc R U . . .
C82 C 0.25344(16) 0.91981(12) 0.67632(13) 0.0164(6) Uani 1 1 d . . . . .
H82 H 0.302963 0.912578 0.674346 0.020 Uiso 1 1 calc R U . . .
C83 C 0.26577(15) 0.80173(12) 0.85718(13) 0.0149(6) Uani 1 1 d . . . . .
H83 H 0.244646 0.816817 0.887392 0.018 Uiso 1 1 calc R U . . .
C84 C 0.17077(16) 0.73680(12) 0.84296(13) 0.0174(6) Uani 1 1 d . . . . .
C85 C 0.15886(18) 0.68138(13) 0.85081(15) 0.0252(7) Uani 1 1 d . . . . .
H85 H 0.197545 0.655790 0.851700 0.030 Uiso 1 1 calc R U . . .
C86 C 0.09011(19) 0.66363(14) 0.85736(16) 0.0294(8) Uani 1 1 d . . . . .
H86 H 0.082012 0.625920 0.862396 0.035 Uiso 1 1 calc R U . . .
C87 C 0.03399(18) 0.70058(15) 0.85653(14) 0.0278(8) Uani 1 1 d . . . . .
H87 H -0.012726 0.688259 0.860903 0.033 Uiso 1 1 calc R U . . .
C88 C 0.04537(17) 0.75518(14) 0.84942(15) 0.0252(7) Uani 1 1 d . . . . .
H88 H 0.006836 0.780561 0.849665 0.030 Uiso 1 1 calc R U . . .
C89 C 0.11325(16) 0.77349(13) 0.84183(13) 0.0205(7) Uani 1 1 d . . . . .
H89 H 0.120271 0.811201 0.835856 0.025 Uiso 1 1 calc R U . . .
C90 C 0.34076(14) 0.87947(12) 0.87782(13) 0.0143(6) Uani 1 1 d . . . . .
C91 C 0.35934(15) 0.87978(13) 0.94305(14) 0.0200(7) Uani 1 1 d . . . . .
H91 H 0.359738 0.846673 0.965131 0.024 Uiso 1 1 calc R U . . .
C92 C 0.37723(16) 0.92851(14) 0.97560(14) 0.0236(7) Uani 1 1 d . . . . .
H92 H 0.388117 0.928527 1.019840 0.028 Uiso 1 1 calc R U . . .
C93 C 0.37946(16) 0.97680(14) 0.94484(15) 0.0251(8) Uani 1 1 d . . . . .
H93 H 0.392614 1.009811 0.967571 0.030 Uiso 1 1 calc R U . . .
C94 C 0.36224(16) 0.97649(13) 0.88033(16) 0.0232(7) Uani 1 1 d . . . . .
H94 H 0.364262 1.009497 0.858719 0.028 Uiso 1 1 calc R U . . .
C95 C 0.34206(15) 0.92848(12) 0.84684(14) 0.0180(6) Uani 1 1 d . . . . .
H95 H 0.329041 0.929072 0.802476 0.022 Uiso 1 1 calc R U . . .
C96 C 0.44424(15) 0.85690(11) 0.69705(13) 0.0129(6) Uani 1 1 d . . . . .
H96 H 0.491985 0.870897 0.697156 0.015 Uiso 1 1 calc R U . . .
C97 C 0.44171(15) 0.82362(11) 0.59950(13) 0.0138(6) Uani 1 1 d . . . . .
C98 C 0.40412(16) 0.82967(12) 0.53585(14) 0.0171(6) Uani 1 1 d . . . . .
H98 H 0.353657 0.842559 0.522956 0.020 Uiso 1 1 calc R U . . .
C99 C 0.44031(16) 0.81690(12) 0.49140(13) 0.0201(7) Uani 1 1 d . . . . .
H99 H 0.414105 0.820481 0.448206 0.024 Uiso 1 1 calc R U . . .
C100 C 0.51492(16) 0.79884(12) 0.50968(14) 0.0191(6) Uani 1 1 d . . . . .
H100 H 0.539684 0.790278 0.479233 0.023 Uiso 1 1 calc R U . . .
C101 C 0.55223(16) 0.79361(11) 0.57271(14) 0.0159(6) Uani 1 1 d . . . . .
H101 H 0.603314 0.782067 0.585498 0.019 Uiso 1 1 calc R U . . .
C102 C 0.51616(15) 0.80496(11) 0.61758(13) 0.0140(6) Uani 1 1 d . . . . .
H102 H 0.542074 0.800047 0.660644 0.017 Uiso 1 1 calc R U . . .
C103 C 0.47687(14) 0.89378(12) 0.79657(13) 0.0144(6) Uani 1 1 d . . . . .
C104 C 0.49323(15) 0.94713(12) 0.78320(14) 0.0173(6) Uani 1 1 d . . . . .
H104 H 0.469538 0.962249 0.743157 0.021 Uiso 1 1 calc R U . . .
C105 C 0.54417(16) 0.97822(13) 0.82841(14) 0.0204(7) Uani 1 1 d . . . . .
H105 H 0.554897 1.014556 0.819162 0.024 Uiso 1 1 calc R U . . .
C106 C 0.57892(17) 0.95662(13) 0.88620(15) 0.0238(7) Uani 1 1 d . . . . .
H106 H 0.613895 0.977896 0.916791 0.029 Uiso 1 1 calc R U . . .
C107 C 0.56302(17) 0.90379(14) 0.89996(14) 0.0259(8) Uani 1 1 d . . . . .
H107 H 0.587168 0.888898 0.940032 0.031 Uiso 1 1 calc R U . . .
C108 C 0.51169(15) 0.87233(13) 0.85524(13) 0.0187(7) Uani 1 1 d . . . . .
H108 H 0.500624 0.836215 0.865007 0.022 Uiso 1 1 calc R U . . .
N1 N 0.65630(12) 0.50723(9) 0.82255(11) 0.0133(5) Uani 1 1 d . . . . .
N2 N 0.60346(12) 0.52919(9) 0.71587(11) 0.0134(5) Uani 1 1 d . . . . .
N3 N 0.78193(12) 0.51540(9) 0.74595(11) 0.0127(5) Uani 1 1 d . . . . .
N4 N 0.72392(12) 0.42866(9) 0.73014(11) 0.0126(5) Uani 1 1 d . . . . .
N5 N 0.84527(12) 0.47725(9) 0.88452(11) 0.0127(5) Uani 1 1 d . . . . .
N6 N 0.76689(12) 0.40032(9) 0.87571(11) 0.0137(5) Uani 1 1 d . . . . .
N7 N 0.53050(12) 0.41250(9) 0.68589(11) 0.0137(5) Uani 1 1 d . . . . .
N8 N 0.58493(12) 0.38756(9) 0.79116(11) 0.0137(5) Uani 1 1 d . . . . .
N9 N 0.37792(12) 0.73826(9) 0.74932(10) 0.0123(5) Uani 1 1 d . . . . .
N10 N 0.32426(12) 0.72532(9) 0.64058(11) 0.0130(5) Uani 1 1 d . . . . .
N11 N 0.19566(12) 0.73228(9) 0.69382(11) 0.0142(5) Uani 1 1 d . . . . .
N12 N 0.23909(12) 0.82289(9) 0.69647(11) 0.0130(5) Uani 1 1 d . . . . .
N13 N 0.24027(13) 0.75391(10) 0.83341(11) 0.0162(5) Uani 1 1 d . . . . .
N14 N 0.31856(12) 0.83047(9) 0.84232(11) 0.0139(5) Uani 1 1 d . . . . .
N15 N 0.40272(12) 0.83489(9) 0.64456(11) 0.0140(5) Uani 1 1 d . . . . .
N16 N 0.42570(12) 0.86136(9) 0.74973(10) 0.0128(5) Uani 1 1 d . . . . .
Zn1 Zn 0.77532(2) 0.53599(2) 0.83410(2) 0.01312(7) Uani 1 1 d . . . . .
Zn2 Zn 0.61074(2) 0.45978(2) 0.66522(2) 0.01281(7) Uani 1 1 d . . . . .
Zn3 Zn 0.68173(2) 0.42873(2) 0.80573(2) 0.01165(7) Uani 1 1 d . . . . .
Zn4 Zn 0.27217(2) 0.70292(2) 0.77312(2) 0.01571(8) Uani 1 1 d . . . . .
Zn5 Zn 0.29549(2) 0.80465(2) 0.61585(2) 0.01302(7) Uani 1 1 d . . . . .
Zn6 Zn 0.34226(2) 0.81525(2) 0.76228(2) 0.01132(7) Uani 1 1 d . . . . .


_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
C1 Zn1 1.989(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 Zn2 1.969(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 N2 1.295(4) . ?
C3 N1 1.358(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 C9 1.403(4) . ?
C4 N1 1.441(3) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.389(4) . ?
C10 C11 1.396(4) . ?
C10 N2 1.439(3) . ?
C11 C12 1.376(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.401(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 N3 1.302(3) . ?
C16 N4 1.359(3) . ?
C16 H16 0.9500 . ?
C17 C22 1.387(4) . ?
C17 C18 1.399(4) . ?
C17 N3 1.431(3) . ?
C18 C19 1.390(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.393(4) . ?
C23 C24 1.397(4) . ?
C23 N4 1.436(3) . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 N5 1.321(3) . ?
C29 N6 1.324(3) . ?
C29 H29 0.9500 . ?
C30 C35 1.393(4) . ?
C30 C31 1.398(4) . ?
C30 N5 1.436(3) . ?
C31 C32 1.391(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.390(4) . ?
C36 C37 1.395(4) . ?
C36 N6 1.430(3) . ?
C37 C38 1.392(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 N7 1.312(4) . ?
C42 N8 1.327(4) . ?
C42 H42 0.9500 . ?
C43 C48 1.393(4) . ?
C43 C44 1.398(4) . ?
C43 N7 1.427(3) . ?
C44 C45 1.395(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.372(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.392(4) . ?
C49 C50 1.399(4) . ?
C49 N8 1.429(4) . ?
C50 C51 1.379(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.388(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.387(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 Zn4 1.977(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 Zn5 1.974(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 N10 1.297(3) . ?
C57 N9 1.355(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.394(4) . ?
C58 C63 1.396(4) . ?
C58 N9 1.438(3) . ?
C59 C60 1.391(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.383(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.375(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.386(4) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C69 1.394(4) . ?
C64 C65 1.397(4) . ?
C64 N10 1.437(3) . ?
C65 C66 1.385(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.382(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.383(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.385(4) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 N11 1.306(3) . ?
C70 N12 1.348(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.390(4) . ?
C71 C76 1.393(4) . ?
C71 N11 1.434(4) . ?
C72 C73 1.394(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.395(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.368(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.382(5) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.393(4) . ?
C77 C82 1.395(4) . ?
C77 N12 1.436(3) . ?
C78 C79 1.386(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.384(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.390(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.392(4) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 N13 1.318(4) . ?
C83 N14 1.326(3) . ?
C83 H83 0.9500 . ?
C84 C89 1.392(4) . ?
C84 C85 1.398(4) . ?
C84 N13 1.431(3) . ?
C85 C86 1.396(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.378(5) . ?
C86 H86 0.9500 . ?
C87 C88 1.374(5) . ?
C87 H87 0.9500 . ?
C88 C89 1.394(4) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 C95 1.393(4) . ?
C90 C91 1.397(4) . ?
C90 N14 1.434(4) . ?
C91 C92 1.390(4) . ?
C91 H91 0.9500 . ?
C92 C93 1.378(5) . ?
C92 H92 0.9500 . ?
C93 C94 1.383(4) . ?
C93 H93 0.9500 . ?
C94 C95 1.388(4) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 N15 1.317(3) . ?
C96 N16 1.325(3) . ?
C96 H96 0.9500 . ?
C97 C98 1.398(4) . ?
C97 C102 1.399(4) . ?
C97 N15 1.429(3) . ?
C98 C99 1.389(4) . ?
C98 H98 0.9500 . ?
C99 C100 1.397(4) . ?
C99 H99 0.9500 . ?
C100 C101 1.383(4) . ?
C100 H100 0.9500 . ?
C101 C102 1.388(4) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C108 1.386(4) . ?
C103 C104 1.397(4) . ?
C103 N16 1.432(3) . ?
C104 C105 1.393(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.371(4) . ?
C105 H105 0.9500 . ?
C106 C107 1.385(5) . ?
C106 H106 0.9500 . ?
C107 C108 1.395(4) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
N1 Zn3 2.045(2) . ?
N1 Zn1 2.261(2) . ?
N2 Zn2 2.073(2) . ?
N3 Zn1 2.073(2) . ?
N4 Zn3 2.061(2) . ?
N4 Zn2 2.307(2) . ?
N5 Zn1 2.045(2) . ?
N6 Zn3 1.997(2) . ?
N7 Zn2 2.045(2) . ?
N8 Zn3 2.004(2) . ?
N9 Zn6 2.051(2) . ?
N9 Zn4 2.346(2) . ?
N10 Zn5 2.052(2) . ?
N11 Zn4 2.051(2) . ?
N12 Zn6 2.054(2) . ?
N12 Zn5 2.378(2) . ?
N13 Zn4 2.050(2) . ?
N14 Zn6 2.000(2) . ?
N15 Zn5 2.044(2) . ?
N16 Zn6 2.003(2) . ?
Zn1 Zn3 3.1164(4) . ?
Zn2 Zn3 3.1254(5) . ?
Zn4 Zn6 3.0893(5) . ?
Zn5 Zn6 3.1435(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zn1 C1 H1A 109.5 . . ?
Zn1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Zn1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Zn2 C2 H2A 109.5 . . ?
Zn2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Zn2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 N1 125.8(3) . . ?
N2 C3 H3 117.1 . . ?
N1 C3 H3 117.1 . . ?
C5 C4 C9 118.6(3) . . ?
C5 C4 N1 120.7(3) . . ?
C9 C4 N1 120.8(3) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 118.8(3) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 120.1(3) . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
C15 C10 C11 119.6(3) . . ?
C15 C10 N2 119.9(3) . . ?
C11 C10 N2 120.4(2) . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C10 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
N3 C16 N4 125.5(3) . . ?
N3 C16 H16 117.3 . . ?
N4 C16 H16 117.3 . . ?
C22 C17 C18 119.6(3) . . ?
C22 C17 N3 120.9(2) . . ?
C18 C17 N3 119.6(3) . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 120.0(3) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C28 C23 C24 118.1(3) . . ?
C28 C23 N4 120.5(2) . . ?
C24 C23 N4 121.3(2) . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 119.3(3) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 121.1(3) . . ?
C27 C28 H28 119.4 . . ?
C23 C28 H28 119.4 . . ?
N5 C29 N6 126.1(3) . . ?
N5 C29 H29 117.0 . . ?
N6 C29 H29 117.0 . . ?
C35 C30 C31 119.0(2) . . ?
C35 C30 N5 121.2(2) . . ?
C31 C30 N5 119.8(2) . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 119.6(3) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C30 120.9(3) . . ?
C34 C35 H35 119.6 . . ?
C30 C35 H35 119.6 . . ?
C41 C36 C37 119.2(3) . . ?
C41 C36 N6 119.9(3) . . ?
C37 C36 N6 120.9(3) . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C39 C38 C37 120.7(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 119.5(3) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C41 120.2(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C36 120.5(3) . . ?
C40 C41 H41 119.7 . . ?
C36 C41 H41 119.7 . . ?
N7 C42 N8 126.4(3) . . ?
N7 C42 H42 116.8 . . ?
N8 C42 H42 116.8 . . ?
C48 C43 C44 119.1(3) . . ?
C48 C43 N7 119.9(3) . . ?
C44 C43 N7 121.0(3) . . ?
C45 C44 C43 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C46 C45 C44 120.5(3) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 120.1(3) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 120.1(3) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C43 120.5(3) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
C54 C49 C50 118.8(3) . . ?
C54 C49 N8 119.8(3) . . ?
C50 C49 N8 121.3(3) . . ?
C51 C50 C49 120.7(3) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 120.2(3) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C53 C52 C51 119.6(3) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 120.4(3) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C49 120.2(3) . . ?
C53 C54 H54 119.9 . . ?
C49 C54 H54 119.9 . . ?
Zn4 C55 H55A 109.5 . . ?
Zn4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Zn4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Zn5 C56 H56A 109.5 . . ?
Zn5 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Zn5 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N10 C57 N9 126.1(3) . . ?
N10 C57 H57 117.0 . . ?
N9 C57 H57 117.0 . . ?
C59 C58 C63 119.1(3) . . ?
C59 C58 N9 120.3(2) . . ?
C63 C58 N9 120.7(3) . . ?
C60 C59 C58 120.0(3) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C61 C60 C59 120.6(3) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C62 C61 C60 119.3(3) . . ?
C62 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
C61 C62 C63 121.0(3) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C62 C63 C58 119.9(3) . . ?
C62 C63 H63 120.0 . . ?
C58 C63 H63 120.0 . . ?
C69 C64 C65 119.2(3) . . ?
C69 C64 N10 120.0(3) . . ?
C65 C64 N10 120.7(3) . . ?
C66 C65 C64 120.0(3) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C67 C66 C65 120.5(3) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C66 C67 C68 119.7(3) . . ?
C66 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
C67 C68 C69 120.5(3) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C68 C69 C64 120.1(3) . . ?
C68 C69 H69 119.9 . . ?
C64 C69 H69 119.9 . . ?
N11 C70 N12 125.7(3) . . ?
N11 C70 H70 117.2 . . ?
N12 C70 H70 117.2 . . ?
C72 C71 C76 120.0(3) . . ?
C72 C71 N11 119.3(3) . . ?
C76 C71 N11 120.6(3) . . ?
C71 C72 C73 119.5(4) . . ?
C71 C72 H72 120.2 . . ?
C73 C72 H72 120.2 . . ?
C72 C73 C74 119.8(4) . . ?
C72 C73 H73 120.1 . . ?
C74 C73 H73 120.1 . . ?
C75 C74 C73 120.2(4) . . ?
C75 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C74 C75 C76 120.6(4) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C75 C76 C71 119.9(4) . . ?
C75 C76 H76 120.1 . . ?
C71 C76 H76 120.1 . . ?
C78 C77 C82 118.6(3) . . ?
C78 C77 N12 121.5(2) . . ?
C82 C77 N12 119.9(2) . . ?
C79 C78 C77 120.7(3) . . ?
C79 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C80 C79 C78 120.5(3) . . ?
C80 C79 H79 119.8 . . ?
C78 C79 H79 119.8 . . ?
C79 C80 C81 119.5(3) . . ?
C79 C80 H80 120.3 . . ?
C81 C80 H80 120.3 . . ?
C80 C81 C82 120.1(3) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 H81 119.9 . . ?
C81 C82 C77 120.6(3) . . ?
C81 C82 H82 119.7 . . ?
C77 C82 H82 119.7 . . ?
N13 C83 N14 125.3(3) . . ?
N13 C83 H83 117.4 . . ?
N14 C83 H83 117.4 . . ?
C89 C84 C85 118.9(3) . . ?
C89 C84 N13 121.9(3) . . ?
C85 C84 N13 119.2(3) . . ?
C86 C85 C84 120.0(3) . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C87 C86 C85 120.3(3) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
C88 C87 C86 120.2(3) . . ?
C88 C87 H87 119.9 . . ?
C86 C87 H87 119.9 . . ?
C87 C88 C89 120.3(3) . . ?
C87 C88 H88 119.9 . . ?
C89 C88 H88 119.9 . . ?
C84 C89 C88 120.3(3) . . ?
C84 C89 H89 119.8 . . ?
C88 C89 H89 119.8 . . ?
C95 C90 C91 118.7(3) . . ?
C95 C90 N14 119.6(2) . . ?
C91 C90 N14 121.7(3) . . ?
C92 C91 C90 120.0(3) . . ?
C92 C91 H91 120.0 . . ?
C90 C91 H91 120.0 . . ?
C93 C92 C91 121.1(3) . . ?
C93 C92 H92 119.4 . . ?
C91 C92 H92 119.4 . . ?
C92 C93 C94 119.0(3) . . ?
C92 C93 H93 120.5 . . ?
C94 C93 H93 120.5 . . ?
C93 C94 C95 120.7(3) . . ?
C93 C94 H94 119.6 . . ?
C95 C94 H94 119.6 . . ?
C94 C95 C90 120.4(3) . . ?
C94 C95 H95 119.8 . . ?
C90 C95 H95 119.8 . . ?
N15 C96 N16 126.1(3) . . ?
N15 C96 H96 116.9 . . ?
N16 C96 H96 116.9 . . ?
C98 C97 C102 119.1(3) . . ?
C98 C97 N15 119.5(2) . . ?
C102 C97 N15 121.4(3) . . ?
C99 C98 C97 120.2(3) . . ?
C99 C98 H98 119.9 . . ?
C97 C98 H98 119.9 . . ?
C98 C99 C100 120.5(3) . . ?
C98 C99 H99 119.7 . . ?
C100 C99 H99 119.7 . . ?
C101 C100 C99 119.1(3) . . ?
C101 C100 H100 120.5 . . ?
C99 C100 H100 120.5 . . ?
C100 C101 C102 121.0(3) . . ?
C100 C101 H101 119.5 . . ?
C102 C101 H101 119.5 . . ?
C101 C102 C97 120.1(3) . . ?
C101 C102 H102 119.9 . . ?
C97 C102 H102 119.9 . . ?
C108 C103 C104 119.3(3) . . ?
C108 C103 N16 120.5(3) . . ?
C104 C103 N16 120.3(3) . . ?
C105 C104 C103 120.2(3) . . ?
C105 C104 H104 119.9 . . ?
C103 C104 H104 119.9 . . ?
C106 C105 C104 120.3(3) . . ?
C106 C105 H105 119.8 . . ?
C104 C105 H105 119.8 . . ?
C105 C106 C107 120.0(3) . . ?
C105 C106 H106 120.0 . . ?
C107 C106 H106 120.0 . . ?
C106 C107 C108 120.3(3) . . ?
C106 C107 H107 119.9 . . ?
C108 C107 H107 119.9 . . ?
C103 C108 C107 120.0(3) . . ?
C103 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C3 N1 C4 113.6(2) . . ?
C3 N1 Zn3 120.46(19) . . ?
C4 N1 Zn3 115.82(18) . . ?
C3 N1 Zn1 100.79(16) . . ?
C4 N1 Zn1 109.05(16) . . ?
Zn3 N1 Zn1 92.57(9) . . ?
C3 N2 C10 115.1(2) . . ?
C3 N2 Zn2 134.0(2) . . ?
C10 N2 Zn2 110.72(17) . . ?
C16 N3 C17 115.6(2) . . ?
C16 N3 Zn1 128.76(19) . . ?
C17 N3 Zn1 115.19(17) . . ?
C16 N4 C23 113.7(2) . . ?
C16 N4 Zn3 124.64(18) . . ?
C23 N4 Zn3 114.98(17) . . ?
C16 N4 Zn2 96.18(16) . . ?
C23 N4 Zn2 109.57(17) . . ?
Zn3 N4 Zn2 91.21(8) . . ?
C29 N5 C30 115.3(2) . . ?
C29 N5 Zn1 131.02(19) . . ?
C30 N5 Zn1 112.97(17) . . ?
C29 N6 C36 115.5(2) . . ?
C29 N6 Zn3 122.62(19) . . ?
C36 N6 Zn3 121.03(17) . . ?
C42 N7 C43 116.3(2) . . ?
C42 N7 Zn2 131.04(19) . . ?
C43 N7 Zn2 111.62(18) . . ?
C42 N8 C49 115.1(2) . . ?
C42 N8 Zn3 124.1(2) . . ?
C49 N8 Zn3 120.87(18) . . ?
C57 N9 C58 112.6(2) . . ?
C57 N9 Zn6 128.54(19) . . ?
C58 N9 Zn6 114.41(17) . . ?
C57 N9 Zn4 94.88(16) . . ?
C58 N9 Zn4 108.76(16) . . ?
Zn6 N9 Zn4 89.01(8) . . ?
C57 N10 C64 115.9(2) . . ?
C57 N10 Zn5 124.4(2) . . ?
C64 N10 Zn5 119.45(18) . . ?
C70 N11 C71 116.0(2) . . ?
C70 N11 Zn4 125.70(19) . . ?
C71 N11 Zn4 118.18(19) . . ?
C70 N12 C77 114.3(2) . . ?
C70 N12 Zn6 126.54(19) . . ?
C77 N12 Zn6 115.52(17) . . ?
C70 N12 Zn5 92.62(16) . . ?
C77 N12 Zn5 107.49(16) . . ?
Zn6 N12 Zn5 90.06(8) . . ?
C83 N13 C84 115.7(2) . . ?
C83 N13 Zn4 132.09(19) . . ?
C84 N13 Zn4 111.43(18) . . ?
C83 N14 C90 114.9(2) . . ?
C83 N14 Zn6 119.82(19) . . ?
C90 N14 Zn6 123.34(18) . . ?
C96 N15 C97 115.0(2) . . ?
C96 N15 Zn5 133.7(2) . . ?
C97 N15 Zn5 110.84(17) . . ?
C96 N16 C103 114.0(2) . . ?
C96 N16 Zn6 119.37(19) . . ?
C103 N16 Zn6 125.88(18) . . ?
C1 Zn1 N5 126.23(11) . . ?
C1 Zn1 N3 117.98(11) . . ?
N5 Zn1 N3 98.49(9) . . ?
C1 Zn1 N1 105.68(11) . . ?
N5 Zn1 N1 106.51(9) . . ?
N3 Zn1 N1 98.22(8) . . ?
C1 Zn1 Zn3 146.60(9) . . ?
N5 Zn1 Zn3 75.07(6) . . ?
N3 Zn1 Zn3 77.58(6) . . ?
N1 Zn1 Zn3 40.97(6) . . ?
C2 Zn2 N7 121.74(11) . . ?
C2 Zn2 N2 120.22(12) . . ?
N7 Zn2 N2 100.08(9) . . ?
C2 Zn2 N4 109.26(11) . . ?
N7 Zn2 N4 105.02(8) . . ?
N2 Zn2 N4 96.98(8) . . ?
C2 Zn2 Zn3 150.47(9) . . ?
N7 Zn2 Zn3 75.82(6) . . ?
N2 Zn2 Zn3 74.15(6) . . ?
N4 Zn2 Zn3 41.24(6) . . ?
N6 Zn3 N8 114.70(9) . . ?
N6 Zn3 N1 110.95(9) . . ?
N8 Zn3 N1 105.13(9) . . ?
N6 Zn3 N4 103.82(9) . . ?
N8 Zn3 N4 113.85(9) . . ?
N1 Zn3 N4 108.38(9) . . ?
N6 Zn3 Zn1 82.49(7) . . ?
N8 Zn3 Zn1 151.58(7) . . ?
N1 Zn3 Zn1 46.46(6) . . ?
N4 Zn3 Zn1 81.06(6) . . ?
N6 Zn3 Zn2 151.33(7) . . ?
N8 Zn3 Zn2 82.27(7) . . ?
N1 Zn3 Zn2 84.43(6) . . ?
N4 Zn3 Zn2 47.55(6) . . ?
Zn1 Zn3 Zn2 92.546(12) . . ?
C55 Zn4 N13 123.20(12) . . ?
C55 Zn4 N11 127.49(12) . . ?
N13 Zn4 N11 95.39(9) . . ?
C55 Zn4 N9 101.89(11) . . ?
N13 Zn4 N9 110.20(9) . . ?
N11 Zn4 N9 95.01(8) . . ?
C55 Zn4 Zn6 140.48(9) . . ?
N13 Zn4 Zn6 73.49(7) . . ?
N11 Zn4 Zn6 79.59(6) . . ?
N9 Zn4 Zn6 41.60(6) . . ?
C56 Zn5 N15 125.48(12) . . ?
C56 Zn5 N10 125.37(12) . . ?
N15 Zn5 N10 96.16(9) . . ?
C56 Zn5 N12 101.70(11) . . ?
N15 Zn5 N12 107.33(9) . . ?
N10 Zn5 N12 96.44(8) . . ?
C56 Zn5 Zn6 140.54(9) . . ?
N15 Zn5 Zn6 72.30(7) . . ?
N10 Zn5 Zn6 80.05(6) . . ?
N12 Zn5 Zn6 40.80(5) . . ?
N14 Zn6 N16 113.68(9) . . ?
N14 Zn6 N9 117.60(9) . . ?
N16 Zn6 N9 101.90(9) . . ?
N14 Zn6 N12 102.77(9) . . ?
N16 Zn6 N12 116.43(9) . . ?
N9 Zn6 N12 104.75(9) . . ?
N14 Zn6 Zn4 83.59(7) . . ?
N16 Zn6 Zn4 151.18(7) . . ?
N9 Zn6 Zn4 49.39(6) . . ?
N12 Zn6 Zn4 79.16(6) . . ?
N14 Zn6 Zn5 151.88(7) . . ?
N16 Zn6 Zn5 83.68(7) . . ?
N9 Zn6 Zn5 77.21(6) . . ?
N12 Zn6 Zn5 49.14(6) . . ?
Zn4 Zn6 Zn5 90.778(12) . . ?

_refine_diff_density_max         0.554
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.086



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2220053'
loop_
_audit_author_name
_audit_author_address
'Iwona Justyniak'
;Institute of Physical Chemistry, Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H64 N8 Zn4'
_chemical_formula_weight         966.51

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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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+1/2, z'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   19.5833(3)
_cell_length_b                   19.5833(3)
_cell_length_c                   12.0916(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4637.20(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3314
_cell_measurement_theta_min      3.2830
_cell_measurement_theta_max      29.0834

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    2.083
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8268
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.547
_diffrn_reflns_theta_max         29.148
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2758
_reflns_number_gt                2399
_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, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
CrystalMaker (Palmer, D. C. (2014) CrystalMaker Software Ltd, Begbroke, Oxfordshire, England.)
ORTEP III (Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_computing_publication_material  
;
WinGX: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_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)+(0.0273P)²+3.3194P] 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         2758
_refine_ls_number_parameters     130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
C1 C 0.92570(10) 0.05988(10) 0.23479(15) 0.0160(4) Uani 1 1 d . . . . .
C2 C 0.96055(13) 0.00703(12) 0.1627(2) 0.0356(6) Uani 1 1 d . . . . .
H2A H 1.010072 0.009570 0.173626 0.053 Uiso 1 1 calc R U . . .
H2B H 0.949786 0.015963 0.084877 0.053 Uiso 1 1 calc R U . . .
H2C H 0.944335 -0.038632 0.182961 0.053 Uiso 1 1 calc R U . . .
C3 C 0.84872(11) 0.05180(12) 0.21927(19) 0.0280(5) Uani 1 1 d . . . . .
H3A H 0.836810 0.060847 0.141931 0.042 Uiso 1 1 calc R U . . .
H3B H 0.824727 0.084229 0.267229 0.042 Uiso 1 1 calc R U . . .
H3C H 0.835229 0.005124 0.238707 0.042 Uiso 1 1 calc R U . . .
C4 C 0.94313(14) 0.04541(13) 0.35566(19) 0.0406(7) Uani 1 1 d . . . . .
H4A H 0.929536 -0.001343 0.374353 0.061 Uiso 1 1 calc R U . . .
H4B H 0.918621 0.077649 0.403284 0.061 Uiso 1 1 calc R U . . .
H4C H 0.992409 0.050656 0.366898 0.061 Uiso 1 1 calc R U . . .
C5 C 1.08405(9) 0.20593(9) 0.29903(14) 0.0124(4) Uani 1 1 d . . . . .
C6 C 1.11359(9) 0.17015(9) 0.39754(15) 0.0139(4) Uani 1 1 d . . . . .
C7 C 1.15916(10) 0.11631(10) 0.38669(16) 0.0191(4) Uani 1 1 d . . . . .
H7 H 1.168944 0.098106 0.315603 0.023 Uiso 1 1 calc R U . . .
C8 C 1.19057(11) 0.08895(11) 0.48012(18) 0.0241(5) Uani 1 1 d . . . . .
H8 H 1.222073 0.052370 0.472465 0.029 Uiso 1 1 calc R U . . .
C9 C 1.17614(11) 0.11474(12) 0.58370(17) 0.0270(5) Uani 1 1 d . . . . .
H9 H 1.198182 0.096274 0.646975 0.032 Uiso 1 1 calc R U . . .
C10 C 1.12984(11) 0.16720(12) 0.59558(17) 0.0264(5) Uani 1 1 d . . . . .
H10 H 1.119406 0.184359 0.667098 0.032 Uiso 1 1 calc R U . . .
C11 C 1.09845(10) 0.19498(11) 0.50300(16) 0.0200(4) Uani 1 1 d . . . . .
H11 H 1.066472 0.231083 0.511432 0.024 Uiso 1 1 calc R U . . .
N1 N 1.06179(8) 0.16974(8) 0.21005(12) 0.0123(3) Uani 1 1 d . . . . .
H1 H 1.081085 0.122806 0.219299 0.015 Uiso 1 1 calc R U . . .
N2 N 0.91918(8) 0.22786(8) 0.30002(12) 0.0150(3) Uani 1 1 d . . . . .
H2 H 0.902782 0.210340 0.361556 0.018 Uiso 1 1 calc R U . . .
Zn1 Zn 0.95244(2) 0.15606(2) 0.19540(2) 0.01182(8) Uani 1 1 d . . . . .


_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
C1 C2 1.516(3) . ?
C1 C4 1.527(3) . ?
C1 C3 1.527(3) . ?
C1 Zn1 2.0121(19) . ?
C5 N2 1.298(2) 2_755 ?
C5 N1 1.360(2) . ?
C5 C6 1.498(2) . ?
C6 C7 1.388(3) . ?
C6 C11 1.397(3) . ?
C7 C8 1.393(3) . ?
C8 C9 1.380(3) . ?
C9 C10 1.378(3) . ?
C10 C11 1.388(3) . ?
N1 Zn1 2.0832(15) 16_645 ?
N1 Zn1 2.1653(15) . ?
N2 Zn1 2.0004(15) . ?

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
C2 C1 C4 108.84(19) . . ?
C2 C1 C3 107.64(17) . . ?
C4 C1 C3 108.59(17) . . ?
C2 C1 Zn1 112.70(14) . . ?
C4 C1 Zn1 110.00(13) . . ?
C3 C1 Zn1 108.96(13) . . ?
N2 C5 N1 120.80(16) 2_755 . ?
N2 C5 C6 118.59(16) 2_755 . ?
N1 C5 C6 120.60(16) . . ?
C7 C6 C11 119.17(17) . . ?
C7 C6 C5 121.91(16) . . ?
C11 C6 C5 118.76(17) . . ?
C6 C7 C8 119.96(19) . . ?
C9 C8 C7 120.3(2) . . ?
C10 C9 C8 120.16(19) . . ?
C9 C10 C11 120.0(2) . . ?
C10 C11 C6 120.39(19) . . ?
C5 N1 Zn1 117.17(12) . 16_645 ?
C5 N1 Zn1 116.50(12) . . ?
Zn1 N1 Zn1 105.26(6) 16_645 . ?
C5 N2 Zn1 135.40(13) 2_755 . ?
N2 Zn1 C1 115.06(7) . . ?
N2 Zn1 N1 104.95(6) . 15_665 ?
C1 Zn1 N1 114.61(7) . 15_665 ?
N2 Zn1 N1 100.56(6) . . ?
C1 Zn1 N1 110.72(7) . . ?
N1 Zn1 N1 109.90(6) 15_665 . ?

_refine_diff_density_max         0.342
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2220052'
loop_
_audit_author_name
_audit_author_address
'Iwona Justyniak'
;Institute of Physical Chemistry, Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2022-11-20 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H40 N4 Zn2'
_chemical_formula_weight         635.44

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   15.2257(2)
_cell_length_b                   22.1226(2)
_cell_length_c                   19.5545(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.4370(10)
_cell_angle_gamma                90
_cell_volume                     6378.59(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14143
_cell_measurement_theta_min      2.9945
_cell_measurement_theta_max      27.0744

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             2656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.532
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            25876
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.381
_diffrn_reflns_theta_max         25.981
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18795
_reflns_number_gt                17490
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.999

_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, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    
'SHELXT (Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    
;
CrystalMaker (Palmer, D. C. (2014) CrystalMaker Software Ltd, Begbroke, Oxfordshire, England.)
ORTEP III (Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_computing_publication_material  
;
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., OLEX2: 
(2009). J. Appl. Cryst., 42, 339-341
;
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0649P)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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.240(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         18795
_refine_ls_number_parameters     1466
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.1111
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
C1 C 0.5216(4) 0.1594(3) -0.0184(3) 0.0182(13) Uani 1 1 d . . . . .
C2 C 0.5633(5) 0.1156(4) -0.0606(4) 0.0360(19) Uani 1 1 d . . . . .
H2A H 0.596970 0.138109 -0.088911 0.054 Uiso 1 1 calc R U . . .
H2B H 0.515207 0.091927 -0.091859 0.054 Uiso 1 1 calc R U . . .
H2C H 0.604647 0.088338 -0.028313 0.054 Uiso 1 1 calc R U . . .
C3 C 0.4580(5) 0.2023(4) -0.0718(4) 0.0326(17) Uani 1 1 d . . . . .
H3A H 0.434269 0.233652 -0.045882 0.049 Uiso 1 1 calc R U . . .
H3B H 0.407517 0.178965 -0.100703 0.049 Uiso 1 1 calc R U . . .
H3C H 0.492284 0.221217 -0.102341 0.049 Uiso 1 1 calc R U . . .
C4 C 0.5971(5) 0.1978(3) 0.0272(4) 0.0295(16) Uani 1 1 d . . . . .
H4A H 0.640378 0.171514 0.059407 0.044 Uiso 1 1 calc R U . . .
H4B H 0.571033 0.226622 0.054701 0.044 Uiso 1 1 calc R U . . .
H4C H 0.628512 0.219838 -0.003136 0.044 Uiso 1 1 calc R U . . .
C5 C 0.6732(4) 0.0913(3) 0.2277(3) 0.0180(13) Uani 1 1 d . . . . .
C6 C 0.7486(4) 0.1369(3) 0.2287(4) 0.0263(15) Uani 1 1 d . . . . .
H6A H 0.748690 0.167634 0.264827 0.039 Uiso 1 1 calc R U . . .
H6B H 0.738346 0.156430 0.182344 0.039 Uiso 1 1 calc R U . . .
H6C H 0.807231 0.116079 0.239486 0.039 Uiso 1 1 calc R U . . .
C7 C 0.6868(5) 0.0641(4) 0.3011(4) 0.042(2) Uani 1 1 d . . . . .
H7A H 0.639648 0.033780 0.300528 0.063 Uiso 1 1 calc R U . . .
H7B H 0.682753 0.096073 0.334868 0.063 Uiso 1 1 calc R U . . .
H7C H 0.746578 0.044917 0.315133 0.063 Uiso 1 1 calc R U . . .
C8 C 0.6779(5) 0.0414(4) 0.1748(5) 0.041(2) Uani 1 1 d . . . . .
H8A H 0.740379 0.026545 0.183462 0.061 Uiso 1 1 calc R U . . .
H8B H 0.658742 0.057591 0.126690 0.061 Uiso 1 1 calc R U . . .
H8C H 0.637772 0.008148 0.180229 0.061 Uiso 1 1 calc R U . . .
C9 C 0.4110(4) 0.2160(3) 0.1389(3) 0.0116(11) Uani 1 1 d . . . . .
H9 H 0.375015 0.249189 0.146508 0.014 Uiso 1 1 calc R U . . .
C10 C 0.2813(4) 0.1799(3) 0.0590(3) 0.0132(11) Uani 1 1 d . . . . .
C11 C 0.2477(4) 0.1731(3) -0.0139(3) 0.0155(12) Uani 1 1 d . . . . .
H11 H 0.288711 0.167601 -0.042882 0.019 Uiso 1 1 calc R U . . .
C12 C 0.1556(4) 0.1741(3) -0.0442(3) 0.0174(12) Uani 1 1 d . . . . .
H12 H 0.133940 0.170231 -0.093968 0.021 Uiso 1 1 calc R U . . .
C13 C 0.0940(4) 0.1809(3) -0.0025(3) 0.0154(12) Uani 1 1 d . . . . .
H13 H 0.030525 0.181019 -0.023255 0.019 Uiso 1 1 calc R U . . .
C14 C 0.1275(4) 0.1874(3) 0.0704(3) 0.0182(13) Uani 1 1 d . . . . .
H14 H 0.086547 0.192488 0.099525 0.022 Uiso 1 1 calc R U . . .
C15 C 0.2204(4) 0.1865(3) 0.1007(3) 0.0150(12) Uani 1 1 d . . . . .
H15 H 0.242387 0.190490 0.150455 0.018 Uiso 1 1 calc R U . . .
C16 C 0.5345(4) 0.2621(3) 0.2188(3) 0.0124(11) Uani 1 1 d . . . . .
C17 C 0.5153(4) 0.3203(3) 0.1920(3) 0.0160(12) Uani 1 1 d . . . . .
H17 H 0.474968 0.325963 0.146812 0.019 Uiso 1 1 calc R U . . .
C18 C 0.5555(4) 0.3708(3) 0.2314(3) 0.0197(13) Uani 1 1 d . . . . .
H18 H 0.541343 0.410484 0.213597 0.024 Uiso 1 1 calc R U . . .
C19 C 0.6160(4) 0.3619(3) 0.2967(3) 0.0200(13) Uani 1 1 d . . . . .
H19 H 0.644095 0.395726 0.323292 0.024 Uiso 1 1 calc R U . . .
C20 C 0.6356(4) 0.3045(3) 0.3229(3) 0.0220(14) Uani 1 1 d . . . . .
H20 H 0.676710 0.298575 0.367711 0.026 Uiso 1 1 calc R U . . .
C21 C 0.5946(4) 0.2549(3) 0.2832(3) 0.0165(12) Uani 1 1 d . . . . .
H21 H 0.608783 0.215321 0.301374 0.020 Uiso 1 1 calc R U . . .
C22 C 0.4183(4) 0.0363(3) 0.1486(3) 0.0118(11) Uani 1 1 d . . . . .
H22 H 0.383097 0.002193 0.154753 0.014 Uiso 1 1 calc R U . . .
C23 C 0.4486(4) -0.0136(3) 0.0516(3) 0.0119(12) Uani 1 1 d . . . . .
C24 C 0.4285(4) -0.0124(3) -0.0225(3) 0.0163(12) Uani 1 1 d . . . . .
H24 H 0.416489 0.024796 -0.047313 0.020 Uiso 1 1 calc R U . . .
C25 C 0.4264(4) -0.0668(3) -0.0592(3) 0.0225(14) Uani 1 1 d . . . . .
H25 H 0.412295 -0.066257 -0.109368 0.027 Uiso 1 1 calc R U . . .
C26 C 0.4444(4) -0.1211(3) -0.0245(4) 0.0236(14) Uani 1 1 d . . . . .
H26 H 0.441539 -0.157650 -0.050411 0.028 Uiso 1 1 calc R U . . .
C27 C 0.4670(4) -0.1223(3) 0.0493(3) 0.0189(12) Uani 1 1 d . . . . .
H27 H 0.480231 -0.159610 0.073722 0.023 Uiso 1 1 calc R U . . .
C28 C 0.4701(4) -0.0685(3) 0.0871(3) 0.0159(12) Uani 1 1 d . . . . .
H28 H 0.486862 -0.069261 0.137222 0.019 Uiso 1 1 calc R U . . .
C29 C 0.3895(4) 0.0791(3) 0.2513(3) 0.0110(11) Uani 1 1 d . . . . .
C30 C 0.3005(4) 0.0583(3) 0.2391(3) 0.0157(12) Uani 1 1 d . . . . .
H30 H 0.270998 0.041364 0.194664 0.019 Uiso 1 1 calc R U . . .
C31 C 0.2554(4) 0.0624(3) 0.2925(3) 0.0170(12) Uani 1 1 d . . . . .
H31 H 0.194905 0.047812 0.284091 0.020 Uiso 1 1 calc R U . . .
C32 C 0.2962(4) 0.0871(3) 0.3575(3) 0.0150(12) Uani 1 1 d . . . . .
H32 H 0.264548 0.089730 0.393511 0.018 Uiso 1 1 calc R U . . .
C33 C 0.3836(4) 0.1079(3) 0.3689(3) 0.0166(12) Uani 1 1 d . . . . .
H33 H 0.411959 0.125289 0.413305 0.020 Uiso 1 1 calc R U . . .
C34 C 0.4319(4) 0.1043(3) 0.3175(3) 0.0130(11) Uani 1 1 d . . . . .
H34 H 0.492555 0.118548 0.326715 0.016 Uiso 1 1 calc R U . . .
C35 C -0.1428(4) 0.3321(3) 0.2038(3) 0.0136(11) Uani 1 1 d . . . . .
C36 C -0.1198(4) 0.2872(3) 0.2655(3) 0.0223(14) Uani 1 1 d . . . . .
H36A H -0.166522 0.289164 0.292004 0.033 Uiso 1 1 calc R U . . .
H36B H -0.060759 0.297424 0.296712 0.033 Uiso 1 1 calc R U . . .
H36C H -0.117607 0.246147 0.247011 0.033 Uiso 1 1 calc R U . . .
C37 C -0.2360(4) 0.3170(4) 0.1566(4) 0.0278(16) Uani 1 1 d . . . . .
H37A H -0.234064 0.277098 0.135281 0.042 Uiso 1 1 calc R U . . .
H37B H -0.253005 0.347488 0.119276 0.042 Uiso 1 1 calc R U . . .
H37C H -0.280819 0.316712 0.184909 0.042 Uiso 1 1 calc R U . . .
C38 C -0.1444(5) 0.3951(3) 0.2353(4) 0.0273(16) Uani 1 1 d . . . . .
H38A H -0.161750 0.424770 0.197092 0.041 Uiso 1 1 calc R U . . .
H38B H -0.084014 0.404948 0.264709 0.041 Uiso 1 1 calc R U . . .
H38C H -0.188461 0.395967 0.264227 0.041 Uiso 1 1 calc R U . . .
C39 C -0.1433(4) 0.4757(3) 0.0019(3) 0.0121(11) Uani 1 1 d . . . . .
C40 C -0.2038(4) 0.4251(3) -0.0365(3) 0.0219(14) Uani 1 1 d . . . . .
H40A H -0.260676 0.442313 -0.064700 0.033 Uiso 1 1 calc R U . . .
H40B H -0.216995 0.396733 -0.001871 0.033 Uiso 1 1 calc R U . . .
H40C H -0.172706 0.403783 -0.067562 0.033 Uiso 1 1 calc R U . . .
C41 C -0.1957(4) 0.5127(3) 0.0451(3) 0.0224(14) Uani 1 1 d . . . . .
H41A H -0.249171 0.530955 0.013296 0.034 Uiso 1 1 calc R U . . .
H41B H -0.156482 0.544628 0.070958 0.034 Uiso 1 1 calc R U . . .
H41C H -0.215012 0.486109 0.078750 0.034 Uiso 1 1 calc R U . . .
C42 C -0.1195(4) 0.5174(3) -0.0528(3) 0.0237(14) Uani 1 1 d . . . . .
H42A H -0.091107 0.493779 -0.083927 0.035 Uiso 1 1 calc R U . . .
H42B H -0.077213 0.548601 -0.028873 0.035 Uiso 1 1 calc R U . . .
H42C H -0.174832 0.536536 -0.080886 0.035 Uiso 1 1 calc R U . . .
C43 C 0.0896(4) 0.4197(3) 0.2008(3) 0.0100(11) Uani 1 1 d . . . . .
H43 H 0.139686 0.434238 0.236311 0.012 Uiso 1 1 calc R U . . .
C44 C 0.1544(4) 0.3239(3) 0.2233(3) 0.0107(11) Uani 1 1 d . . . . .
C45 C 0.2436(4) 0.3421(3) 0.2259(3) 0.0131(11) Uani 1 1 d . . . . .
H45 H 0.254190 0.378861 0.204148 0.016 Uiso 1 1 calc R U . . .
C46 C 0.3163(4) 0.3064(3) 0.2604(3) 0.0170(12) Uani 1 1 d . . . . .
H46 H 0.376605 0.319638 0.263694 0.020 Uiso 1 1 calc R U . . .
C47 C 0.3013(4) 0.2516(3) 0.2898(3) 0.0185(13) Uani 1 1 d . . . . .
H47 H 0.351149 0.227071 0.312862 0.022 Uiso 1 1 calc R U . . .
C48 C 0.2131(4) 0.2326(3) 0.2856(3) 0.0184(13) Uani 1 1 d . . . . .
H48 H 0.202866 0.195057 0.305898 0.022 Uiso 1 1 calc R U . . .
C49 C 0.1398(4) 0.2682(3) 0.2519(3) 0.0137(11) Uani 1 1 d . . . . .
H49 H 0.079644 0.254561 0.248315 0.016 Uiso 1 1 calc R U . . .
C50 C 0.0358(4) 0.5188(3) 0.1923(3) 0.0108(11) Uani 1 1 d . . . . .
C51 C 0.0319(4) 0.5693(3) 0.1491(3) 0.0125(11) Uani 1 1 d . . . . .
H51 H 0.024313 0.564343 0.099654 0.015 Uiso 1 1 calc R U . . .
C52 C 0.0393(4) 0.6264(3) 0.1781(3) 0.0169(12) Uani 1 1 d . . . . .
H52 H 0.035674 0.660589 0.148050 0.020 Uiso 1 1 calc R U . . .
C53 C 0.0517(4) 0.6350(3) 0.2496(3) 0.0213(13) Uani 1 1 d . . . . .
H53 H 0.057935 0.674601 0.269076 0.026 Uiso 1 1 calc R U . . .
C54 C 0.0551(4) 0.5843(3) 0.2929(3) 0.0235(14) Uani 1 1 d . . . . .
H54 H 0.063801 0.589351 0.342431 0.028 Uiso 1 1 calc R U . . .
C55 C 0.0458(4) 0.5267(3) 0.2641(3) 0.0183(13) Uani 1 1 d . . . . .
H55 H 0.046219 0.492590 0.293683 0.022 Uiso 1 1 calc R U . . .
C56 C 0.0130(4) 0.3261(2) 0.0187(3) 0.0097(10) Uani 1 1 d . . . . .
H56 H 0.031755 0.300467 -0.013994 0.012 Uiso 1 1 calc R U . . .
C57 C -0.0982(4) 0.2542(3) 0.0234(3) 0.0100(11) Uani 1 1 d . . . . .
C58 C -0.1133(4) 0.2079(3) 0.0678(3) 0.0125(11) Uani 1 1 d . . . . .
H58 H -0.092177 0.212414 0.117471 0.015 Uiso 1 1 calc R U . . .
C59 C -0.1586(4) 0.1554(3) 0.0404(3) 0.0167(12) Uani 1 1 d . . . . .
H59 H -0.167599 0.124317 0.071498 0.020 Uiso 1 1 calc R U . . .
C60 C -0.1907(4) 0.1478(3) -0.0314(3) 0.0181(12) Uani 1 1 d . . . . .
H60 H -0.220251 0.111419 -0.050031 0.022 Uiso 1 1 calc R U . . .
C61 C -0.1791(4) 0.1947(3) -0.0768(3) 0.0175(12) Uani 1 1 d . . . . .
H61 H -0.201984 0.190199 -0.126401 0.021 Uiso 1 1 calc R U . . .
C62 C -0.1342(4) 0.2477(3) -0.0496(3) 0.0121(11) Uani 1 1 d . . . . .
H62 H -0.127998 0.279606 -0.080587 0.014 Uiso 1 1 calc R U . . .
C63 C 0.1264(4) 0.3948(3) 0.0084(3) 0.0123(11) Uani 1 1 d . . . . .
C64 C 0.1940(4) 0.3522(3) 0.0097(4) 0.0210(13) Uani 1 1 d . . . . .
H64 H 0.186620 0.312110 0.024772 0.025 Uiso 1 1 calc R U . . .
C65 C 0.2726(5) 0.3675(3) -0.0109(4) 0.0313(17) Uani 1 1 d . . . . .
H65 H 0.317245 0.337590 -0.011344 0.038 Uiso 1 1 calc R U . . .
C66 C 0.2854(5) 0.4270(4) -0.0308(5) 0.0359(19) Uani 1 1 d . . . . .
H66 H 0.339535 0.438227 -0.043337 0.043 Uiso 1 1 calc R U . . .
C67 C 0.2180(5) 0.4692(3) -0.0321(4) 0.0303(17) Uani 1 1 d . . . . .
H67 H 0.225568 0.509426 -0.046666 0.036 Uiso 1 1 calc R U . . .
C68 C 0.1391(4) 0.4536(3) -0.0122(3) 0.0200(13) Uani 1 1 d . . . . .
H68 H 0.093935 0.483312 -0.012666 0.024 Uiso 1 1 calc R U . . .
C69 C 0.3527(4) 0.5434(3) 0.2480(3) 0.0143(12) Uani 1 1 d . . . . .
C70 C 0.2944(4) 0.5152(3) 0.2932(4) 0.0233(14) Uani 1 1 d . . . . .
H70A H 0.290946 0.543090 0.331416 0.035 Uiso 1 1 calc R U . . .
H70B H 0.321707 0.477044 0.313377 0.035 Uiso 1 1 calc R U . . .
H70C H 0.233227 0.507573 0.263741 0.035 Uiso 1 1 calc R U . . .
C71 C 0.3592(4) 0.4985(3) 0.1899(3) 0.0269(15) Uani 1 1 d . . . . .
H71A H 0.298528 0.491296 0.159314 0.040 Uiso 1 1 calc R U . . .
H71B H 0.384641 0.460272 0.211379 0.040 Uiso 1 1 calc R U . . .
H71C H 0.398495 0.515175 0.161814 0.040 Uiso 1 1 calc R U . . .
C72 C 0.3053(4) 0.6004(3) 0.2133(3) 0.0219(14) Uani 1 1 d . . . . .
H72A H 0.245080 0.589936 0.184090 0.033 Uiso 1 1 calc R U . . .
H72B H 0.341340 0.618758 0.183644 0.033 Uiso 1 1 calc R U . . .
H72C H 0.299153 0.629194 0.249929 0.033 Uiso 1 1 calc R U . . .
C73 C 0.3672(4) 0.6735(3) 0.4585(3) 0.0136(11) Uani 1 1 d . . . . .
C74 C 0.3932(4) 0.7182(3) 0.5188(3) 0.0227(14) Uani 1 1 d . . . . .
H74A H 0.396409 0.758920 0.499820 0.034 Uiso 1 1 calc R U . . .
H74B H 0.452395 0.707190 0.549295 0.034 Uiso 1 1 calc R U . . .
H74C H 0.347464 0.717460 0.546314 0.034 Uiso 1 1 calc R U . . .
C75 C 0.3603(4) 0.6103(3) 0.4900(3) 0.0206(13) Uani 1 1 d . . . . .
H75A H 0.416165 0.601538 0.526054 0.031 Uiso 1 1 calc R U . . .
H75B H 0.351646 0.579911 0.452437 0.031 Uiso 1 1 calc R U . . .
H75C H 0.308580 0.609323 0.511427 0.031 Uiso 1 1 calc R U . . .
C76 C 0.2751(4) 0.6900(3) 0.4108(3) 0.0204(13) Uani 1 1 d . . . . .
H76A H 0.230468 0.693315 0.439099 0.031 Uiso 1 1 calc R U . . .
H76B H 0.255891 0.658617 0.374830 0.031 Uiso 1 1 calc R U . . .
H76C H 0.279531 0.728841 0.387682 0.031 Uiso 1 1 calc R U . . .
C77 C 0.5243(3) 0.6854(3) 0.2757(3) 0.0107(11) Uani 1 1 d . . . . .
H77 H 0.545928 0.712191 0.245623 0.013 Uiso 1 1 calc R U . . .
C78 C 0.6341(4) 0.6155(3) 0.2607(3) 0.0124(11) Uani 1 1 d . . . . .
C79 C 0.6434(4) 0.5582(3) 0.2340(3) 0.0210(13) Uani 1 1 d . . . . .
H79 H 0.596468 0.529135 0.230049 0.025 Uiso 1 1 calc R U . . .
C80 C 0.7221(5) 0.5436(4) 0.2132(4) 0.0330(18) Uani 1 1 d . . . . .
H80 H 0.728372 0.504354 0.195264 0.040 Uiso 1 1 calc R U . . .
C81 C 0.7902(5) 0.5848(4) 0.2181(4) 0.0318(17) Uani 1 1 d . . . . .
H81 H 0.843109 0.574326 0.203274 0.038 Uiso 1 1 calc R U . . .
C82 C 0.7819(4) 0.6416(4) 0.2446(4) 0.0303(16) Uani 1 1 d . . . . .
H82 H 0.829291 0.670161 0.247984 0.036 Uiso 1 1 calc R U . . .
C83 C 0.7042(4) 0.6577(3) 0.2667(3) 0.0208(13) Uani 1 1 d . . . . .
H83 H 0.699270 0.696776 0.285531 0.025 Uiso 1 1 calc R U . . .
C84 C 0.4157(4) 0.7587(3) 0.2816(3) 0.0116(11) Uani 1 1 d . . . . .
C85 C 0.3834(4) 0.7667(3) 0.2085(3) 0.0132(12) Uani 1 1 d . . . . .
H85 H 0.391027 0.735654 0.176919 0.016 Uiso 1 1 calc R U . . .
C86 C 0.3397(4) 0.8209(3) 0.1821(3) 0.0186(13) Uani 1 1 d . . . . .
H86 H 0.319592 0.826748 0.132563 0.022 Uiso 1 1 calc R U . . .
C87 C 0.3255(4) 0.8658(3) 0.2275(3) 0.0187(13) Uani 1 1 d . . . . .
H87 H 0.296691 0.902603 0.209308 0.022 Uiso 1 1 calc R U . . .
C88 C 0.3540(4) 0.8565(3) 0.3005(3) 0.0182(12) Uani 1 1 d . . . . .
H88 H 0.342322 0.886385 0.331977 0.022 Uiso 1 1 calc R U . . .
C89 C 0.3993(4) 0.8036(3) 0.3270(3) 0.0140(11) Uani 1 1 d . . . . .
H89 H 0.419326 0.798043 0.376624 0.017 Uiso 1 1 calc R U . . .
C90 C 0.5909(4) 0.5782(3) 0.4495(3) 0.0123(11) Uani 1 1 d . . . . .
H90 H 0.638481 0.560027 0.484193 0.015 Uiso 1 1 calc R U . . .
C91 C 0.5124(4) 0.4867(3) 0.4383(3) 0.0095(11) Uani 1 1 d . . . . .
C92 C 0.5185(4) 0.4808(3) 0.5111(3) 0.0132(11) Uani 1 1 d . . . . .
H92 H 0.536184 0.514329 0.541797 0.016 Uiso 1 1 calc R U . . .
C93 C 0.4984(4) 0.4252(3) 0.5377(3) 0.0166(12) Uani 1 1 d . . . . .
H93 H 0.501888 0.421261 0.586727 0.020 Uiso 1 1 calc R U . . .
C94 C 0.4739(4) 0.3767(3) 0.4946(3) 0.0206(13) Uani 1 1 d . . . . .
H94 H 0.460440 0.339265 0.513549 0.025 Uiso 1 1 calc R U . . .
C95 C 0.4686(4) 0.3817(3) 0.4229(3) 0.0223(13) Uani 1 1 d . . . . .
H95 H 0.452057 0.347625 0.392909 0.027 Uiso 1 1 calc R U . . .
C96 C 0.4874(4) 0.4367(3) 0.3951(3) 0.0162(12) Uani 1 1 d . . . . .
H96 H 0.483182 0.439958 0.345927 0.019 Uiso 1 1 calc R U . . .
C97 C 0.6684(4) 0.6717(3) 0.4736(3) 0.0122(11) Uani 1 1 d . . . . .
C98 C 0.6575(4) 0.7272(3) 0.5017(3) 0.0170(12) Uani 1 1 d . . . . .
H98 H 0.598388 0.742417 0.499078 0.020 Uiso 1 1 calc R U . . .
C99 C 0.7336(4) 0.7612(3) 0.5342(3) 0.0212(13) Uani 1 1 d . . . . .
H99 H 0.726030 0.799881 0.553151 0.025 Uiso 1 1 calc R U . . .
C100 C 0.8194(4) 0.7393(3) 0.5391(3) 0.0231(14) Uani 1 1 d . . . . .
H100 H 0.871053 0.762237 0.562264 0.028 Uiso 1 1 calc R U . . .
C101 C 0.8300(4) 0.6836(3) 0.5102(3) 0.0209(13) Uani 1 1 d . . . . .
H101 H 0.889107 0.668155 0.513491 0.025 Uiso 1 1 calc R U . . .
C102 C 0.7545(4) 0.6502(3) 0.4762(3) 0.0157(12) Uani 1 1 d . . . . .
H102 H 0.762025 0.612598 0.454870 0.019 Uiso 1 1 calc R U . . .
C103 C 1.0324(4) 0.8421(3) 0.2308(3) 0.0134(12) Uani 1 1 d . . . . .
C104 C 0.9696(4) 0.7961(3) 0.1841(3) 0.0203(13) Uani 1 1 d . . . . .
H10A H 1.004124 0.772513 0.157277 0.030 Uiso 1 1 calc R U . . .
H10B H 0.920077 0.817361 0.151299 0.030 Uiso 1 1 calc R U . . .
H10C H 0.944375 0.768829 0.213873 0.030 Uiso 1 1 calc R U . . .
C105 C 1.1124(4) 0.8073(3) 0.2789(3) 0.0185(13) Uani 1 1 d . . . . .
H10D H 1.089701 0.781773 0.311742 0.028 Uiso 1 1 calc R U . . .
H10E H 1.156745 0.836087 0.305620 0.028 Uiso 1 1 calc R U . . .
H10F H 1.141336 0.781815 0.249781 0.028 Uiso 1 1 calc R U . . .
C106 C 1.0711(4) 0.8850(3) 0.1841(3) 0.0213(13) Uani 1 1 d . . . . .
H10G H 1.109961 0.862286 0.160206 0.032 Uiso 1 1 calc R U . . .
H10H H 1.106859 0.916684 0.213501 0.032 Uiso 1 1 calc R U . . .
H10I H 1.021218 0.903611 0.148826 0.032 Uiso 1 1 calc R U . . .
C107 C 1.1836(4) 0.9083(3) 0.4783(3) 0.0161(12) Uani 1 1 d . . . . .
C108 C 1.2571(4) 0.8602(3) 0.4814(3) 0.0223(14) Uani 1 1 d . . . . .
H10J H 1.251480 0.843418 0.434140 0.033 Uiso 1 1 calc R U . . .
H10K H 1.249708 0.827740 0.513679 0.033 Uiso 1 1 calc R U . . .
H10L H 1.317121 0.878621 0.498475 0.033 Uiso 1 1 calc R U . . .
C109 C 1.1984(5) 0.9377(4) 0.5517(4) 0.0327(17) Uani 1 1 d . . . . .
H10M H 1.193573 0.906784 0.586524 0.049 Uiso 1 1 calc R U . . .
H10N H 1.152168 0.968833 0.550287 0.049 Uiso 1 1 calc R U . . .
H10O H 1.258738 0.956162 0.565078 0.049 Uiso 1 1 calc R U . . .
C110 C 1.1970(4) 0.9572(3) 0.4250(4) 0.0275(15) Uani 1 1 d . . . . .
H11A H 1.259854 0.971695 0.438284 0.041 Uiso 1 1 calc R U . . .
H11B H 1.155797 0.991129 0.425683 0.041 Uiso 1 1 calc R U . . .
H11C H 1.183944 0.939844 0.377473 0.041 Uiso 1 1 calc R U . . .
C111 C 0.9343(4) 0.9702(3) 0.3958(3) 0.0130(11) Uani 1 1 d . . . . .
H111 H 0.901950 1.005683 0.401942 0.016 Uiso 1 1 calc R U . . .
C112 C 0.9763(4) 1.0174(3) 0.3008(3) 0.0113(11) Uani 1 1 d . . . . .
C113 C 0.9637(4) 1.0157(3) 0.2282(3) 0.0153(12) Uani 1 1 d . . . . .
H113 H 0.941685 0.979953 0.202653 0.018 Uiso 1 1 calc R U . . .
C114 C 0.9836(4) 1.0669(3) 0.1926(3) 0.0186(12) Uani 1 1 d . . . . .
H114 H 0.977366 1.065305 0.143023 0.022 Uiso 1 1 calc R U . . .
C115 C 1.0124(4) 1.1200(3) 0.2292(3) 0.0194(12) Uani 1 1 d . . . . .
H115 H 1.024224 1.154900 0.204687 0.023 Uiso 1 1 calc R U . . .
C116 C 1.0238(4) 1.1219(3) 0.3019(3) 0.0180(12) Uani 1 1 d . . . . .
H116 H 1.043295 1.158178 0.327043 0.022 Uiso 1 1 calc R U . . .
C117 C 1.0067(4) 1.0708(3) 0.3380(3) 0.0151(12) Uani 1 1 d . . . . .
H117 H 1.015602 1.072003 0.387824 0.018 Uiso 1 1 calc R U . . .
C118 C 0.8991(4) 0.9266(3) 0.4969(3) 0.0134(11) Uani 1 1 d . . . . .
C119 C 0.9382(4) 0.8992(3) 0.5617(3) 0.0148(12) Uani 1 1 d . . . . .
H119 H 0.998707 0.884652 0.570935 0.018 Uiso 1 1 calc R U . . .
C120 C 0.8903(4) 0.8928(3) 0.6124(3) 0.0167(12) Uani 1 1 d . . . . .
H120 H 0.918106 0.874333 0.656297 0.020 Uiso 1 1 calc R U . . .
C121 C 0.8016(4) 0.9132(3) 0.5997(3) 0.0182(13) Uani 1 1 d . . . . .
H121 H 0.767894 0.907517 0.634031 0.022 Uiso 1 1 calc R U . . .
C122 C 0.7620(4) 0.9423(3) 0.5356(3) 0.0209(13) Uani 1 1 d . . . . .
H122 H 0.702542 0.958583 0.527552 0.025 Uiso 1 1 calc R U . . .
C123 C 0.8100(4) 0.9473(3) 0.4842(3) 0.0164(12) Uani 1 1 d . . . . .
H123 H 0.781878 0.964908 0.439829 0.020 Uiso 1 1 calc R U . . .
C124 C 0.9180(4) 0.7900(3) 0.3868(3) 0.0108(11) Uani 1 1 d . . . . .
H124 H 0.881131 0.756940 0.393328 0.013 Uiso 1 1 calc R U . . .
C125 C 0.7899(4) 0.8333(3) 0.3099(3) 0.0123(11) Uani 1 1 d . . . . .
C126 C 0.7302(4) 0.8252(3) 0.3526(3) 0.0171(12) Uani 1 1 d . . . . .
H126 H 0.752873 0.816245 0.401325 0.021 Uiso 1 1 calc R U . . .
C127 C 0.6370(4) 0.8304(3) 0.3238(3) 0.0225(14) Uani 1 1 d . . . . .
H127 H 0.596529 0.823368 0.352944 0.027 Uiso 1 1 calc R U . . .
C128 C 0.6028(4) 0.8455(3) 0.2544(4) 0.0268(15) Uani 1 1 d . . . . .
H128 H 0.539244 0.849407 0.235479 0.032 Uiso 1 1 calc R U . . .
C129 C 0.6624(4) 0.8549(3) 0.2118(4) 0.0279(15) Uani 1 1 d . . . . .
H129 H 0.639599 0.865334 0.163535 0.033 Uiso 1 1 calc R U . . .
C130 C 0.7553(4) 0.8491(3) 0.2402(3) 0.0226(14) Uani 1 1 d . . . . .
H130 H 0.795627 0.856053 0.210924 0.027 Uiso 1 1 calc R U . . .
C131 C 1.0391(4) 0.7422(3) 0.4662(3) 0.0118(11) Uani 1 1 d . . . . .
C132 C 1.0250(4) 0.6838(3) 0.4388(3) 0.0141(12) Uani 1 1 d . . . . .
H132 H 0.989279 0.677764 0.391980 0.017 Uiso 1 1 calc R U . . .
C133 C 1.0627(4) 0.6343(3) 0.4794(3) 0.0184(12) Uani 1 1 d . . . . .
H133 H 1.050862 0.594715 0.460644 0.022 Uiso 1 1 calc R U . . .
C134 C 1.1174(4) 0.6421(3) 0.5470(3) 0.0187(13) Uani 1 1 d . . . . .
H134 H 1.143545 0.608093 0.574324 0.022 Uiso 1 1 calc R U . . .
C135 C 1.1335(4) 0.7007(3) 0.5747(3) 0.0204(13) Uani 1 1 d . . . . .
H135 H 1.171446 0.706573 0.620745 0.024 Uiso 1 1 calc R U . . .
C136 C 1.0944(4) 0.7498(3) 0.5349(3) 0.0167(13) Uani 1 1 d . . . . .
H136 H 1.104949 0.789325 0.554266 0.020 Uiso 1 1 calc R U . . .
N1 N 0.3760(3) 0.1773(2) 0.0886(2) 0.0114(9) Uani 1 1 d . . . . .
N2 N 0.4950(3) 0.2105(2) 0.1799(2) 0.0112(10) Uani 1 1 d . . . . .
N3 N 0.4465(3) 0.0415(2) 0.0891(2) 0.0113(10) Uani 1 1 d . . . . .
N4 N 0.4386(3) 0.0777(2) 0.1987(2) 0.0115(9) Uani 1 1 d . . . . .
N5 N 0.0793(3) 0.3603(2) 0.1914(2) 0.0082(9) Uani 1 1 d . . . . .
N6 N 0.0332(3) 0.4591(2) 0.1631(2) 0.0102(9) Uani 1 1 d . . . . .
N7 N -0.0478(3) 0.3060(2) 0.0524(2) 0.0092(9) Uani 1 1 d . . . . .
N8 N 0.0474(3) 0.3811(2) 0.0301(2) 0.0109(9) Uani 1 1 d . . . . .
N9 N 0.5548(3) 0.6294(2) 0.2827(2) 0.0098(9) Uani 1 1 d . . . . .
N10 N 0.4643(3) 0.7056(2) 0.3093(2) 0.0109(10) Uani 1 1 d . . . . .
N11 N 0.5281(3) 0.5436(2) 0.4098(3) 0.0105(10) Uani 1 1 d . . . . .
N12 N 0.5892(3) 0.6375(2) 0.4421(2) 0.0091(9) Uani 1 1 d . . . . .
N13 N 0.9627(3) 0.9637(2) 0.3376(2) 0.0099(9) Uani 1 1 d . . . . .
N14 N 0.9498(3) 0.9285(2) 0.4457(2) 0.0094(9) Uani 1 1 d . . . . .
N15 N 0.8845(3) 0.8303(2) 0.3373(2) 0.0111(9) Uani 1 1 d . . . . .
N16 N 1.0013(3) 0.7943(2) 0.4275(2) 0.0101(9) Uani 1 1 d . . . . .
Zn1 Zn 0.45437(5) 0.12161(3) 0.04583(4) 0.01880(16) Uani 1 1 d . . . . .
Zn2 Zn 0.55020(5) 0.12915(3) 0.20170(4) 0.01938(16) Uani 1 1 d . . . . .
Zn3 Zn -0.04797(5) 0.33106(3) 0.14989(4) 0.01739(15) Uani 1 1 d . . . . .
Zn4 Zn -0.03090(5) 0.44235(3) 0.06314(4) 0.01758(15) Uani 1 1 d . . . . .
Zn5 Zn 0.47242(5) 0.56657(3) 0.30910(4) 0.01840(16) Uani 1 1 d . . . . .
Zn6 Zn 0.46233(5) 0.67306(3) 0.40403(4) 0.01851(16) Uani 1 1 d . . . . .
Zn7 Zn 0.96757(5) 0.88257(3) 0.29462(4) 0.01832(15) Uani 1 1 d . . . . .
Zn8 Zn 1.05945(5) 0.87480(3) 0.44960(4) 0.01859(16) Uani 1 1 d . . . . .


_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
C1 C2 1.511(9) . ?
C1 C4 1.526(9) . ?
C1 C3 1.556(9) . ?
C1 Zn1 1.991(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.523(9) . ?
C5 C6 1.525(8) . ?
C5 C8 1.527(9) . ?
C5 Zn2 1.998(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.312(7) . ?
C9 N2 1.335(7) . ?
C9 H9 0.9500 . ?
C10 C15 1.386(8) . ?
C10 C11 1.398(8) . ?
C10 N1 1.416(7) . ?
C11 C12 1.379(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.369(8) . ?
C16 C17 1.393(8) . ?
C16 N2 1.420(7) . ?
C17 C18 1.407(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 N4 1.320(7) . ?
C22 N3 1.341(7) . ?
C22 H22 0.9500 . ?
C23 C28 1.397(9) . ?
C23 C24 1.405(8) . ?
C23 N3 1.428(7) . ?
C24 C25 1.398(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.394(8) . ?
C29 C34 1.408(8) . ?
C29 N4 1.416(7) . ?
C30 C31 1.388(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.372(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C38 1.525(9) . ?
C35 C37 1.525(8) . ?
C35 C36 1.534(8) . ?
C35 Zn3 1.989(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C42 1.523(8) . ?
C39 C40 1.524(8) . ?
C39 C41 1.535(8) . ?
C39 Zn4 1.971(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 N6 1.312(7) . ?
C43 N5 1.332(7) . ?
C43 H43 0.9500 . ?
C44 C49 1.392(8) . ?
C44 C45 1.406(8) . ?
C44 N5 1.410(7) . ?
C45 C46 1.390(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(8) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.385(8) . ?
C50 C51 1.394(8) . ?
C50 N6 1.435(7) . ?
C51 C52 1.378(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.377(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.401(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(9) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 N8 1.322(7) . ?
C56 N7 1.340(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.398(8) . ?
C57 C62 1.403(7) . ?
C57 N7 1.415(7) . ?
C58 C59 1.389(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.377(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.403(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.396(8) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C68 1.389(8) . ?
C63 C64 1.393(8) . ?
C63 N8 1.404(7) . ?
C64 C65 1.394(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.401(10) . ?
C65 H65 0.9500 . ?
C66 C67 1.382(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.395(9) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C72 1.527(8) . ?
C69 C71 1.530(8) . ?
C69 C70 1.532(8) . ?
C69 Zn5 1.982(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.514(8) . ?
C73 C76 1.523(8) . ?
C73 C75 1.542(8) . ?
C73 Zn6 2.001(5) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 N9 1.318(7) . ?
C77 N10 1.330(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.392(8) . ?
C78 C83 1.400(8) . ?
C78 N9 1.413(7) . ?
C79 C80 1.396(9) . ?
C79 H79 0.9500 . ?
C80 C81 1.366(11) . ?
C80 H80 0.9500 . ?
C81 C82 1.377(11) . ?
C81 H81 0.9500 . ?
C82 C83 1.402(8) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 C89 1.397(8) . ?
C84 C85 1.402(8) . ?
C84 N10 1.422(7) . ?
C85 C86 1.405(8) . ?
C85 H85 0.9500 . ?
C86 C87 1.386(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.399(9) . ?
C87 H87 0.9500 . ?
C88 C89 1.391(8) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 N11 1.315(7) . ?
C90 N12 1.320(8) . ?
C90 H90 0.9500 . ?
C91 C96 1.387(8) . ?
C91 C92 1.408(8) . ?
C91 N11 1.422(7) . ?
C92 C93 1.401(8) . ?
C92 H92 0.9500 . ?
C93 C94 1.357(9) . ?
C93 H93 0.9500 . ?
C94 C95 1.388(9) . ?
C94 H94 0.9500 . ?
C95 C96 1.391(8) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C98 1.374(8) . ?
C97 C102 1.383(8) . ?
C97 N12 1.427(7) . ?
C98 C99 1.394(8) . ?
C98 H98 0.9500 . ?
C99 C100 1.375(9) . ?
C99 H99 0.9500 . ?
C100 C101 1.382(9) . ?
C100 H100 0.9500 . ?
C101 C102 1.388(8) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C106 1.532(8) . ?
C103 C104 1.534(8) . ?
C103 C105 1.547(8) . ?
C103 Zn7 1.987(6) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C107 C108 1.534(8) . ?
C107 C109 1.541(8) . ?
C107 C110 1.552(9) . ?
C107 Zn8 1.977(6) . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C109 H10M 0.9800 . ?
C109 H10N 0.9800 . ?
C109 H10O 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 N14 1.319(7) . ?
C111 N13 1.323(7) . ?
C111 H111 0.9500 . ?
C112 C113 1.385(8) . ?
C112 C117 1.404(8) . ?
C112 N13 1.430(7) . ?
C113 C114 1.403(8) . ?
C113 H113 0.9500 . ?
C114 C115 1.388(9) . ?
C114 H114 0.9500 . ?
C115 C116 1.388(8) . ?
C115 H115 0.9500 . ?
C116 C117 1.391(8) . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C118 C123 1.394(8) . ?
C118 C119 1.398(8) . ?
C118 N14 1.409(7) . ?
C119 C120 1.376(8) . ?
C119 H119 0.9500 . ?
C120 C121 1.386(8) . ?
C120 H120 0.9500 . ?
C121 C122 1.404(9) . ?
C121 H121 0.9500 . ?
C122 C123 1.388(8) . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
C124 N15 1.322(7) . ?
C124 N16 1.322(7) . ?
C124 H124 0.9500 . ?
C125 C130 1.378(8) . ?
C125 C126 1.391(8) . ?
C125 N15 1.407(7) . ?
C126 C127 1.395(8) . ?
C126 H126 0.9500 . ?
C127 C128 1.369(9) . ?
C127 H127 0.9500 . ?
C128 C129 1.390(9) . ?
C128 H128 0.9500 . ?
C129 C130 1.391(8) . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?
C131 C132 1.395(8) . ?
C131 C136 1.407(8) . ?
C131 N16 1.420(7) . ?
C132 C133 1.390(8) . ?
C132 H132 0.9500 . ?
C133 C134 1.386(9) . ?
C133 H133 0.9500 . ?
C134 C135 1.402(9) . ?
C134 H134 0.9500 . ?
C135 C136 1.383(8) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
N1 Zn1 2.034(5) . ?
N2 Zn2 1.987(5) . ?
N3 Zn1 1.980(5) . ?
N4 Zn2 2.034(5) . ?
N5 Zn3 2.012(4) . ?
N6 Zn4 1.990(5) . ?
N7 Zn3 1.987(5) . ?
N8 Zn4 2.014(5) . ?
N9 Zn5 2.023(5) . ?
N10 Zn6 1.994(5) . ?
N11 Zn5 2.006(5) . ?
N12 Zn6 2.046(4) . ?
N13 Zn7 1.991(5) . ?
N14 Zn8 2.035(4) . ?
N15 Zn7 2.039(5) . ?
N16 Zn8 1.988(5) . ?
Zn1 Zn2 3.0379(10) . ?
Zn3 Zn4 3.0376(10) . ?
Zn5 Zn6 3.0268(10) . ?
Zn7 Zn8 3.0094(10) . ?

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
C2 C1 C4 108.5(5) . . ?
C2 C1 C3 107.5(6) . . ?
C4 C1 C3 107.7(6) . . ?
C2 C1 Zn1 115.3(5) . . ?
C4 C1 Zn1 107.2(4) . . ?
C3 C1 Zn1 110.3(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 C6 109.0(6) . . ?
C7 C5 C8 109.6(6) . . ?
C6 C5 C8 108.9(6) . . ?
C7 C5 Zn2 107.7(4) . . ?
C6 C5 Zn2 112.4(4) . . ?
C8 C5 Zn2 109.3(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 N2 122.7(5) . . ?
N1 C9 H9 118.7 . . ?
N2 C9 H9 118.7 . . ?
C15 C10 C11 118.9(5) . . ?
C15 C10 N1 121.8(5) . . ?
C11 C10 N1 119.2(5) . . ?
C12 C11 C10 120.7(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 120.6(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 118.6(5) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C15 C14 C13 120.5(5) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C10 C15 C14 120.6(5) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C21 C16 C17 118.9(6) . . ?
C21 C16 N2 119.7(5) . . ?
C17 C16 N2 121.4(5) . . ?
C16 C17 C18 120.3(6) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.3(6) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 120.4(6) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.5(6) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C16 C21 C20 121.6(6) . . ?
C16 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
N4 C22 N3 121.1(5) . . ?
N4 C22 H22 119.4 . . ?
N3 C22 H22 119.4 . . ?
C28 C23 C24 119.5(6) . . ?
C28 C23 N3 121.3(5) . . ?
C24 C23 N3 119.2(5) . . ?
C25 C24 C23 119.0(6) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C26 C25 C24 121.5(6) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 119.7(6) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 119.9(6) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C23 120.4(6) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C30 C29 C34 119.5(5) . . ?
C30 C29 N4 122.3(5) . . ?
C34 C29 N4 118.2(5) . . ?
C31 C30 C29 119.5(5) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C32 C31 C30 121.6(6) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C33 C32 C31 118.6(5) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C32 C33 C34 122.0(5) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C33 C34 C29 118.9(5) . . ?
C33 C34 H34 120.5 . . ?
C29 C34 H34 120.5 . . ?
C38 C35 C37 109.8(5) . . ?
C38 C35 C36 107.4(5) . . ?
C37 C35 C36 109.2(5) . . ?
C38 C35 Zn3 108.1(4) . . ?
C37 C35 Zn3 111.4(4) . . ?
C36 C35 Zn3 110.8(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C39 C40 108.6(5) . . ?
C42 C39 C41 108.2(5) . . ?
C40 C39 C41 109.2(5) . . ?
C42 C39 Zn4 109.3(4) . . ?
C40 C39 Zn4 110.5(4) . . ?
C41 C39 Zn4 111.0(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 C43 N5 122.7(5) . . ?
N6 C43 H43 118.7 . . ?
N5 C43 H43 118.7 . . ?
C49 C44 C45 119.2(5) . . ?
C49 C44 N5 119.3(5) . . ?
C45 C44 N5 121.4(5) . . ?
C46 C45 C44 120.0(5) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 120.3(6) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 119.8(6) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C49 120.4(6) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C44 120.1(6) . . ?
C48 C49 H49 120.0 . . ?
C44 C49 H49 120.0 . . ?
C55 C50 C51 119.4(6) . . ?
C55 C50 N6 120.4(5) . . ?
C51 C50 N6 120.2(5) . . ?
C52 C51 C50 119.9(5) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C53 C52 C51 121.4(6) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C52 C53 C54 118.6(6) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 H53 120.7 . . ?
C55 C54 C53 120.4(6) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C50 C55 C54 120.2(6) . . ?
C50 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
N8 C56 N7 121.1(5) . . ?
N8 C56 H56 119.4 . . ?
N7 C56 H56 119.4 . . ?
C58 C57 C62 118.2(5) . . ?
C58 C57 N7 120.1(5) . . ?
C62 C57 N7 121.6(5) . . ?
C59 C58 C57 121.1(5) . . ?
C59 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C60 C59 C58 120.7(6) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C59 C60 C61 119.2(6) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 H60 120.4 . . ?
C62 C61 C60 120.4(6) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C61 C62 C57 120.3(5) . . ?
C61 C62 H62 119.9 . . ?
C57 C62 H62 119.9 . . ?
C68 C63 C64 118.9(5) . . ?
C68 C63 N8 118.8(5) . . ?
C64 C63 N8 122.3(5) . . ?
C63 C64 C65 121.0(6) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C64 C65 C66 119.8(6) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
C67 C66 C65 119.1(6) . . ?
C67 C66 H66 120.5 . . ?
C65 C66 H66 120.5 . . ?
C66 C67 C68 120.9(6) . . ?
C66 C67 H67 119.5 . . ?
C68 C67 H67 119.5 . . ?
C63 C68 C67 120.3(6) . . ?
C63 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C72 C69 C71 108.5(5) . . ?
C72 C69 C70 108.3(5) . . ?
C71 C69 C70 108.6(5) . . ?
C72 C69 Zn5 108.4(4) . . ?
C71 C69 Zn5 113.3(4) . . ?
C70 C69 Zn5 109.6(4) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C76 110.0(5) . . ?
C74 C73 C75 108.2(5) . . ?
C76 C73 C75 108.5(5) . . ?
C74 C73 Zn6 109.6(4) . . ?
C76 C73 Zn6 110.7(4) . . ?
C75 C73 Zn6 109.8(4) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N9 C77 N10 122.2(5) . . ?
N9 C77 H77 118.9 . . ?
N10 C77 H77 118.9 . . ?
C79 C78 C83 119.5(5) . . ?
C79 C78 N9 119.1(5) . . ?
C83 C78 N9 121.5(5) . . ?
C78 C79 C80 119.7(6) . . ?
C78 C79 H79 120.2 . . ?
C80 C79 H79 120.2 . . ?
C81 C80 C79 121.1(7) . . ?
C81 C80 H80 119.4 . . ?
C79 C80 H80 119.4 . . ?
C80 C81 C82 119.7(6) . . ?
C80 C81 H81 120.2 . . ?
C82 C81 H81 120.2 . . ?
C81 C82 C83 120.8(7) . . ?
C81 C82 H82 119.6 . . ?
C83 C82 H82 119.6 . . ?
C78 C83 C82 119.2(6) . . ?
C78 C83 H83 120.4 . . ?
C82 C83 H83 120.4 . . ?
C89 C84 C85 119.0(5) . . ?
C89 C84 N10 120.3(5) . . ?
C85 C84 N10 120.7(5) . . ?
C84 C85 C86 119.7(5) . . ?
C84 C85 H85 120.1 . . ?
C86 C85 H85 120.1 . . ?
C87 C86 C85 120.9(6) . . ?
C87 C86 H86 119.6 . . ?
C85 C86 H86 119.6 . . ?
C86 C87 C88 119.3(6) . . ?
C86 C87 H87 120.4 . . ?
C88 C87 H87 120.4 . . ?
C89 C88 C87 120.2(6) . . ?
C89 C88 H88 119.9 . . ?
C87 C88 H88 119.9 . . ?
C88 C89 C84 120.8(6) . . ?
C88 C89 H89 119.6 . . ?
C84 C89 H89 119.6 . . ?
N11 C90 N12 121.5(5) . . ?
N11 C90 H90 119.3 . . ?
N12 C90 H90 119.3 . . ?
C96 C91 C92 118.8(5) . . ?
C96 C91 N11 121.0(5) . . ?
C92 C91 N11 120.1(5) . . ?
C93 C92 C91 119.4(5) . . ?
C93 C92 H92 120.3 . . ?
C91 C92 H92 120.3 . . ?
C94 C93 C92 121.0(5) . . ?
C94 C93 H93 119.5 . . ?
C92 C93 H93 119.5 . . ?
C93 C94 C95 120.1(6) . . ?
C93 C94 H94 119.9 . . ?
C95 C94 H94 119.9 . . ?
C94 C95 C96 119.9(6) . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C91 C96 C95 120.7(5) . . ?
C91 C96 H96 119.6 . . ?
C95 C96 H96 119.6 . . ?
C98 C97 C102 120.1(5) . . ?
C98 C97 N12 118.2(5) . . ?
C102 C97 N12 121.7(5) . . ?
C97 C98 C99 119.7(6) . . ?
C97 C98 H98 120.2 . . ?
C99 C98 H98 120.2 . . ?
C100 C99 C98 120.6(6) . . ?
C100 C99 H99 119.7 . . ?
C98 C99 H99 119.7 . . ?
C99 C100 C101 119.4(6) . . ?
C99 C100 H100 120.3 . . ?
C101 C100 H100 120.3 . . ?
C100 C101 C102 120.3(6) . . ?
C100 C101 H101 119.9 . . ?
C102 C101 H101 119.9 . . ?
C97 C102 C101 119.9(6) . . ?
C97 C102 H102 120.1 . . ?
C101 C102 H102 120.1 . . ?
C106 C103 C104 109.4(5) . . ?
C106 C103 C105 108.1(5) . . ?
C104 C103 C105 108.1(5) . . ?
C106 C103 Zn7 114.9(4) . . ?
C104 C103 Zn7 109.8(4) . . ?
C105 C103 Zn7 106.3(4) . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C103 C106 H10G 109.5 . . ?
C103 C106 H10H 109.5 . . ?
H10G C106 H10H 109.5 . . ?
C103 C106 H10I 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C108 C107 C109 108.7(5) . . ?
C108 C107 C110 107.1(5) . . ?
C109 C107 C110 108.5(6) . . ?
C108 C107 Zn8 112.8(4) . . ?
C109 C107 Zn8 109.2(4) . . ?
C110 C107 Zn8 110.3(4) . . ?
C107 C108 H10J 109.5 . . ?
C107 C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C107 C108 H10L 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C107 C109 H10M 109.5 . . ?
C107 C109 H10N 109.5 . . ?
H10M C109 H10N 109.5 . . ?
C107 C109 H10O 109.5 . . ?
H10M C109 H10O 109.5 . . ?
H10N C109 H10O 109.5 . . ?
C107 C110 H11A 109.5 . . ?
C107 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C107 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
N14 C111 N13 121.5(5) . . ?
N14 C111 H111 119.2 . . ?
N13 C111 H111 119.2 . . ?
C113 C112 C117 119.9(5) . . ?
C113 C112 N13 119.5(5) . . ?
C117 C112 N13 120.5(5) . . ?
C112 C113 C114 119.7(6) . . ?
C112 C113 H113 120.2 . . ?
C114 C113 H113 120.2 . . ?
C115 C114 C113 120.4(6) . . ?
C115 C114 H114 119.8 . . ?
C113 C114 H114 119.8 . . ?
C116 C115 C114 119.8(6) . . ?
C116 C115 H115 120.1 . . ?
C114 C115 H115 120.1 . . ?
C115 C116 C117 120.2(6) . . ?
C115 C116 H116 119.9 . . ?
C117 C116 H116 119.9 . . ?
C116 C117 C112 120.0(5) . . ?
C116 C117 H117 120.0 . . ?
C112 C117 H117 120.0 . . ?
C123 C118 C119 118.6(5) . . ?
C123 C118 N14 123.0(5) . . ?
C119 C118 N14 118.2(5) . . ?
C120 C119 C118 121.0(6) . . ?
C120 C119 H119 119.5 . . ?
C118 C119 H119 119.5 . . ?
C119 C120 C121 120.3(6) . . ?
C119 C120 H120 119.8 . . ?
C121 C120 H120 119.8 . . ?
C120 C121 C122 119.5(5) . . ?
C120 C121 H121 120.3 . . ?
C122 C121 H121 120.3 . . ?
C123 C122 C121 119.7(6) . . ?
C123 C122 H122 120.1 . . ?
C121 C122 H122 120.1 . . ?
C122 C123 C118 120.7(6) . . ?
C122 C123 H123 119.7 . . ?
C118 C123 H123 119.7 . . ?
N15 C124 N16 122.0(5) . . ?
N15 C124 H124 119.0 . . ?
N16 C124 H124 119.0 . . ?
C130 C125 C126 118.7(5) . . ?
C130 C125 N15 119.4(5) . . ?
C126 C125 N15 121.7(5) . . ?
C125 C126 C127 119.9(6) . . ?
C125 C126 H126 120.0 . . ?
C127 C126 H126 120.0 . . ?
C128 C127 C126 121.1(6) . . ?
C128 C127 H127 119.4 . . ?
C126 C127 H127 119.4 . . ?
C127 C128 C129 119.1(6) . . ?
C127 C128 H128 120.4 . . ?
C129 C128 H128 120.4 . . ?
C128 C129 C130 119.9(6) . . ?
C128 C129 H129 120.1 . . ?
C130 C129 H129 120.1 . . ?
C125 C130 C129 121.1(6) . . ?
C125 C130 H130 119.4 . . ?
C129 C130 H130 119.4 . . ?
C132 C131 C136 118.4(6) . . ?
C132 C131 N16 123.0(5) . . ?
C136 C131 N16 118.6(5) . . ?
C133 C132 C131 120.5(5) . . ?
C133 C132 H132 119.8 . . ?
C131 C132 H132 119.8 . . ?
C134 C133 C132 120.8(6) . . ?
C134 C133 H133 119.6 . . ?
C132 C133 H133 119.6 . . ?
C133 C134 C135 119.2(6) . . ?
C133 C134 H134 120.4 . . ?
C135 C134 H134 120.4 . . ?
C136 C135 C134 120.0(6) . . ?
C136 C135 H135 120.0 . . ?
C134 C135 H135 120.0 . . ?
C135 C136 C131 120.9(6) . . ?
C135 C136 H136 119.5 . . ?
C131 C136 H136 119.5 . . ?
C9 N1 C10 117.5(5) . . ?
C9 N1 Zn1 122.3(4) . . ?
C10 N1 Zn1 119.9(4) . . ?
C9 N2 C16 117.6(5) . . ?
C9 N2 Zn2 120.1(4) . . ?
C16 N2 Zn2 120.9(4) . . ?
C22 N3 C23 115.1(5) . . ?
C22 N3 Zn1 121.0(4) . . ?
C23 N3 Zn1 122.2(4) . . ?
C22 N4 C29 119.1(5) . . ?
C22 N4 Zn2 116.7(4) . . ?
C29 N4 Zn2 123.7(4) . . ?
C43 N5 C44 116.6(5) . . ?
C43 N5 Zn3 116.2(4) . . ?
C44 N5 Zn3 126.0(4) . . ?
C43 N6 C50 116.0(5) . . ?
C43 N6 Zn4 121.4(4) . . ?
C50 N6 Zn4 121.3(4) . . ?
C56 N7 C57 116.4(5) . . ?
C56 N7 Zn3 123.1(4) . . ?
C57 N7 Zn3 118.6(4) . . ?
C56 N8 C63 118.7(5) . . ?
C56 N8 Zn4 115.6(4) . . ?
C63 N8 Zn4 124.9(4) . . ?
C77 N9 C78 118.5(5) . . ?
C77 N9 Zn5 116.6(4) . . ?
C78 N9 Zn5 124.1(4) . . ?
C77 N10 C84 116.4(5) . . ?
C77 N10 Zn6 120.6(4) . . ?
C84 N10 Zn6 121.7(4) . . ?
C90 N11 C91 116.9(5) . . ?
C90 N11 Zn5 119.9(4) . . ?
C91 N11 Zn5 122.5(4) . . ?
C90 N12 C97 119.2(5) . . ?
C90 N12 Zn6 114.4(4) . . ?
C97 N12 Zn6 125.0(4) . . ?
C111 N13 C112 117.6(5) . . ?
C111 N13 Zn7 121.0(4) . . ?
C112 N13 Zn7 120.7(4) . . ?
C111 N14 C118 121.1(5) . . ?
C111 N14 Zn8 115.5(4) . . ?
C118 N14 Zn8 123.0(4) . . ?
C124 N15 C125 118.8(5) . . ?
C124 N15 Zn7 121.1(4) . . ?
C125 N15 Zn7 119.9(4) . . ?
C124 N16 C131 117.6(5) . . ?
C124 N16 Zn8 120.3(4) . . ?
C131 N16 Zn8 120.8(4) . . ?
N3 Zn1 C1 137.8(2) . . ?
N3 Zn1 N1 105.22(19) . . ?
C1 Zn1 N1 116.8(2) . . ?
N3 Zn1 Zn2 71.64(14) . . ?
C1 Zn1 Zn2 114.59(19) . . ?
N1 Zn1 Zn2 74.84(13) . . ?
N2 Zn2 C5 138.9(2) . . ?
N2 Zn2 N4 101.24(19) . . ?
C5 Zn2 N4 119.8(2) . . ?
N2 Zn2 Zn1 76.29(14) . . ?
C5 Zn2 Zn1 114.67(18) . . ?
N4 Zn2 Zn1 75.59(13) . . ?
N7 Zn3 C35 133.4(2) . . ?
N7 Zn3 N5 104.20(19) . . ?
C35 Zn3 N5 122.4(2) . . ?
N7 Zn3 Zn4 70.72(14) . . ?
C35 Zn3 Zn4 117.44(18) . . ?
N5 Zn3 Zn4 75.94(13) . . ?
C39 Zn4 N6 131.7(2) . . ?
C39 Zn4 N8 123.4(2) . . ?
N6 Zn4 N8 104.79(19) . . ?
C39 Zn4 Zn3 117.43(17) . . ?
N6 Zn4 Zn3 72.02(14) . . ?
N8 Zn4 Zn3 76.94(14) . . ?
C69 Zn5 N11 128.8(2) . . ?
C69 Zn5 N9 124.0(2) . . ?
N11 Zn5 N9 106.69(19) . . ?
C69 Zn5 Zn6 113.06(18) . . ?
N11 Zn5 Zn6 70.62(14) . . ?
N9 Zn5 Zn6 75.62(13) . . ?
N10 Zn6 C73 132.3(2) . . ?
N10 Zn6 N12 104.19(19) . . ?
C73 Zn6 N12 123.5(2) . . ?
N10 Zn6 Zn5 72.32(15) . . ?
C73 Zn6 Zn5 119.00(18) . . ?
N12 Zn6 Zn5 74.69(13) . . ?
C103 Zn7 N13 138.4(2) . . ?
C103 Zn7 N15 117.2(2) . . ?
N13 Zn7 N15 104.27(19) . . ?
C103 Zn7 Zn8 115.35(17) . . ?
N13 Zn7 Zn8 71.55(14) . . ?
N15 Zn7 Zn8 74.69(13) . . ?
C107 Zn8 N16 137.7(2) . . ?
C107 Zn8 N14 120.6(2) . . ?
N16 Zn8 N14 101.44(19) . . ?
C107 Zn8 Zn7 115.86(18) . . ?
N16 Zn8 Zn7 76.22(14) . . ?
N14 Zn8 Zn7 75.97(13) . . ?

_refine_diff_density_max         0.522
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.087



####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2220051'
loop_
_audit_author_name
_audit_author_address
'Iwona Justyniak'
;Institute of Physical Chemistry, Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H54 N8 Zn3'
_chemical_formula_weight         1035.18

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'
O O 0.0106 0.0060 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   11.7300(2)
_cell_length_b                   13.4060(3)
_cell_length_c                   31.6940(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.5050(10)
_cell_angle_gamma                90
_cell_volume                     4900.42(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11547
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.503
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_process_details   'Scalepak (Otwinowski, Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'κ-geometry diffractometr'
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'area detector ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21718
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.996
_diffrn_reflns_theta_max         27.419
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11110
_reflns_number_gt                8048
_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       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
CrystalMaker (Palmer, D. C. (2014) CrystalMaker Software Ltd, Begbroke, Oxfordshire, England.)
ORTEP III (Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_computing_publication_material  
;
WinGX: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_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)+(0.0283P)²+5.7929P] 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         11110
_refine_ls_number_parameters     606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.0957
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
C1 C 0.2916(3) 0.8726(3) 0.47030(10) 0.0220(7) Uani 1 1 d . . . . .
H1A H 0.338461 0.821718 0.488383 0.026 Uiso 1 1 calc R U . . .
H1B H 0.335109 0.936156 0.474505 0.026 Uiso 1 1 calc R U . . .
C2 C 0.1776(3) 0.8863(3) 0.48696(11) 0.0297(8) Uani 1 1 d . . . . .
H2A H 0.131881 0.939442 0.470664 0.045 Uiso 1 1 calc R U . . .
H2B H 0.194729 0.904427 0.517415 0.045 Uiso 1 1 calc R U . . .
H2C H 0.133440 0.823884 0.483422 0.045 Uiso 1 1 calc R U . . .
C3 C 0.6772(3) 0.7462(3) 0.32737(11) 0.0239(7) Uani 1 1 d . . . . .
H3A H 0.753320 0.738887 0.346592 0.029 Uiso 1 1 calc R U . . .
H3B H 0.679803 0.706254 0.301291 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6617(3) 0.8554(3) 0.31426(12) 0.0317(8) Uani 1 1 d . . . . .
H4A H 0.592720 0.862502 0.291797 0.048 Uiso 1 1 calc R U . . .
H4B H 0.730113 0.878327 0.303322 0.048 Uiso 1 1 calc R U . . .
H4C H 0.652264 0.895563 0.339226 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3948(2) 0.8472(2) 0.33057(10) 0.0174(6) Uani 1 1 d . . . . .
H5 H 0.412016 0.892723 0.309617 0.021 Uiso 1 1 calc R U . . .
C6 C 0.4162(2) 0.9856(2) 0.37496(10) 0.0179(6) Uani 1 1 d . . . . .
C7 C 0.5000(3) 1.0074(3) 0.41060(10) 0.0235(7) Uani 1 1 d . . . . .
H7 H 0.535449 0.955135 0.428564 0.028 Uiso 1 1 calc R U . . .
C8 C 0.5317(3) 1.1049(3) 0.41993(12) 0.0322(8) Uani 1 1 d . . . . .
H8 H 0.590286 1.119376 0.444050 0.039 Uiso 1 1 calc R U . . .
C9 C 0.4799(3) 1.1814(3) 0.39487(13) 0.0373(9) Uani 1 1 d . . . . .
H9 H 0.501149 1.248499 0.402058 0.045 Uiso 1 1 calc R U . . .
C10 C 0.3963(3) 1.1609(3) 0.35900(13) 0.0333(9) Uani 1 1 d . . . . .
H10 H 0.360449 1.213786 0.341466 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3653(3) 1.0626(2) 0.34885(11) 0.0237(7) Uani 1 1 d . . . . .
H11 H 0.309191 1.048042 0.324002 0.028 Uiso 1 1 calc R U . . .
C12 C 0.3713(3) 0.7295(2) 0.27434(10) 0.0189(7) Uani 1 1 d . . . . .
C13 C 0.3005(3) 0.7902(3) 0.24495(11) 0.0273(8) Uani 1 1 d . . . . .
H13 H 0.263064 0.846190 0.254782 0.033 Uiso 1 1 calc R U . . .
C14 C 0.2842(3) 0.7693(3) 0.20123(12) 0.0371(9) Uani 1 1 d . . . . .
H14 H 0.237544 0.812107 0.181259 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3355(3) 0.6870(3) 0.18695(12) 0.0379(9) Uani 1 1 d . . . . .
H15 H 0.324125 0.672430 0.157143 0.045 Uiso 1 1 calc R U . . .
C16 C 0.4041(3) 0.6252(3) 0.21636(11) 0.0319(8) Uani 1 1 d . . . . .
H16 H 0.439361 0.568079 0.206484 0.038 Uiso 1 1 calc R U . . .
C17 C 0.4216(3) 0.6456(2) 0.25969(10) 0.0218(7) Uani 1 1 d . . . . .
H17 H 0.468090 0.602384 0.279506 0.026 Uiso 1 1 calc R U . . .
C18 C 0.4521(2) 0.6853(2) 0.43607(10) 0.0173(6) Uani 1 1 d . . . . .
H18 H 0.465854 0.672678 0.466071 0.021 Uiso 1 1 calc R U . . .
C19 C 0.2760(3) 0.6037(2) 0.43597(10) 0.0167(6) Uani 1 1 d . . . . .
C20 C 0.3239(3) 0.5164(2) 0.45549(10) 0.0210(7) Uani 1 1 d . . . . .
H20 H 0.403433 0.501906 0.456159 0.025 Uiso 1 1 calc R U . . .
C21 C 0.2563(3) 0.4509(3) 0.47388(11) 0.0275(8) Uani 1 1 d . . . . .
H21 H 0.289718 0.391717 0.487273 0.033 Uiso 1 1 calc R U . . .
C22 C 0.1404(3) 0.4711(3) 0.47288(11) 0.0251(8) Uani 1 1 d . . . . .
H22 H 0.094143 0.426142 0.485708 0.030 Uiso 1 1 calc R U . . .
C23 C 0.0919(3) 0.5571(2) 0.45306(10) 0.0228(7) Uani 1 1 d . . . . .
H23 H 0.011964 0.570735 0.452117 0.027 Uiso 1 1 calc R U . . .
C24 C 0.1589(3) 0.6236(2) 0.43460(10) 0.0189(7) Uani 1 1 d . . . . .
H24 H 0.125023 0.682434 0.421068 0.023 Uiso 1 1 calc R U . . .
C25 C 0.6381(2) 0.7516(2) 0.44930(10) 0.0163(6) Uani 1 1 d . . . . .
C26 C 0.6269(3) 0.8082(2) 0.48527(10) 0.0205(7) Uani 1 1 d . . . . .
H26 H 0.551929 0.823718 0.490767 0.025 Uiso 1 1 calc R U . . .
C27 C 0.7249(3) 0.8419(2) 0.51315(11) 0.0257(7) Uani 1 1 d . . . . .
H27 H 0.716648 0.879612 0.537784 0.031 Uiso 1 1 calc R U . . .
C28 C 0.8343(3) 0.8207(3) 0.50516(11) 0.0265(8) Uani 1 1 d . . . . .
H28 H 0.901111 0.844489 0.524031 0.032 Uiso 1 1 calc R U . . .
C29 C 0.8462(3) 0.7647(2) 0.46954(11) 0.0234(7) Uani 1 1 d . . . . .
H29 H 0.921365 0.750100 0.464021 0.028 Uiso 1 1 calc R U . . .
C30 C 0.7496(3) 0.7298(2) 0.44199(10) 0.0200(7) Uani 1 1 d . . . . .
H30 H 0.758776 0.690589 0.417863 0.024 Uiso 1 1 calc R U . . .
C31 C 0.0753(2) 0.7674(2) 0.33869(10) 0.0158(6) Uani 1 1 d . . . . .
H31 H -0.001411 0.780920 0.324168 0.019 Uiso 1 1 calc R U . . .
C32 C 0.0517(3) 0.9130(2) 0.37701(10) 0.0178(6) Uani 1 1 d . . . . .
C33 C -0.0613(3) 0.8995(3) 0.38400(11) 0.0267(8) Uani 1 1 d . . . . .
H33 H -0.094351 0.834576 0.382329 0.032 Uiso 1 1 calc R U . . .
C34 C -0.1253(3) 0.9806(3) 0.39336(13) 0.0360(9) Uani 1 1 d . . . . .
H34 H -0.202191 0.970764 0.398046 0.043 Uiso 1 1 calc R U . . .
C35 C -0.0795(3) 1.0749(3) 0.39599(12) 0.0316(9) Uani 1 1 d . . . . .
H35 H -0.124018 1.130095 0.402518 0.038 Uiso 1 1 calc R U . . .
C36 C 0.0320(3) 1.0885(3) 0.38903(10) 0.0263(8) Uani 1 1 d . . . . .
H36 H 0.063707 1.153851 0.390111 0.032 Uiso 1 1 calc R U . . .
C37 C 0.0983(3) 1.0085(2) 0.38050(10) 0.0216(7) Uani 1 1 d . . . . .
H37 H 0.176110 1.018786 0.376995 0.026 Uiso 1 1 calc R U . . .
C38 C 0.0572(3) 0.6245(2) 0.29523(10) 0.0167(6) Uani 1 1 d . . . . .
C39 C 0.1052(3) 0.5850(2) 0.26194(10) 0.0190(7) Uani 1 1 d . . . . .
H39 H 0.183300 0.600173 0.260120 0.023 Uiso 1 1 calc R U . . .
C40 C 0.0411(3) 0.5238(2) 0.23146(10) 0.0195(7) Uani 1 1 d . . . . .
H40 H 0.075042 0.497668 0.208787 0.023 Uiso 1 1 calc R U . . .
C41 C -0.0724(3) 0.5005(2) 0.23384(10) 0.0204(7) Uani 1 1 d . . . . .
H41 H -0.116730 0.458244 0.213001 0.025 Uiso 1 1 calc R U . . .
C42 C -0.1208(3) 0.5399(2) 0.26713(10) 0.0207(7) Uani 1 1 d . . . . .
H42 H -0.199139 0.524985 0.268649 0.025 Uiso 1 1 calc R U . . .
C43 C -0.0572(2) 0.6002(2) 0.29796(10) 0.0170(6) Uani 1 1 d . . . . .
H43 H -0.090852 0.625001 0.320951 0.020 Uiso 1 1 calc R U . . .
C44 C 0.4436(2) 0.4783(2) 0.35223(10) 0.0175(6) Uani 1 1 d . . . . .
H44 H 0.456379 0.408301 0.353597 0.021 Uiso 1 1 calc R U . . .
C45 C 0.6403(3) 0.4867(2) 0.38169(10) 0.0190(7) Uani 1 1 d . . . . .
C46 C 0.7420(3) 0.5037(2) 0.36648(11) 0.0252(7) Uani 1 1 d . . . . .
H46 H 0.742732 0.547915 0.343116 0.030 Uiso 1 1 calc R U . . .
C47 C 0.8433(3) 0.4552(3) 0.38577(12) 0.0271(8) Uani 1 1 d . . . . .
H47 H 0.913417 0.467689 0.375703 0.033 Uiso 1 1 calc R U . . .
C48 C 0.8433(3) 0.3897(3) 0.41908(12) 0.0333(9) Uani 1 1 d . . . . .
H48 H 0.912512 0.355642 0.431306 0.040 Uiso 1 1 calc R U . . .
C49 C 0.7425(3) 0.3735(3) 0.43476(12) 0.0317(8) Uani 1 1 d . . . . .
H49 H 0.742225 0.328818 0.458001 0.038 Uiso 1 1 calc R U . . .
C50 C 0.6408(3) 0.4231(2) 0.41633(11) 0.0248(7) Uani 1 1 d . . . . .
H50 H 0.571806 0.413249 0.427500 0.030 Uiso 1 1 calc R U . . .
C51 C 0.2540(2) 0.4319(2) 0.32612(10) 0.0172(6) Uani 1 1 d . . . . .
C52 C 0.2690(3) 0.3718(2) 0.29192(10) 0.0216(7) Uani 1 1 d . . . . .
H52 H 0.333828 0.382003 0.278340 0.026 Uiso 1 1 calc R U . . .
C53 C 0.1900(3) 0.2969(2) 0.27741(11) 0.0259(8) Uani 1 1 d . . . . .
H53 H 0.200463 0.256635 0.253755 0.031 Uiso 1 1 calc R U . . .
C54 C 0.0954(3) 0.2807(2) 0.29740(11) 0.0259(8) Uani 1 1 d . . . . .
H54 H 0.041497 0.229024 0.287769 0.031 Uiso 1 1 calc R U . . .
C55 C 0.0811(3) 0.3405(2) 0.33129(11) 0.0255(8) Uani 1 1 d . . . . .
H55 H 0.016539 0.329776 0.344975 0.031 Uiso 1 1 calc R U . . .
C56 C 0.1591(3) 0.4162(2) 0.34594(11) 0.0209(7) Uani 1 1 d . . . . .
H56 H 0.147692 0.456921 0.369341 0.025 Uiso 1 1 calc R U . . .
N1 N 0.3818(2) 0.88300(19) 0.36725(8) 0.0178(5) Uani 1 1 d . . . . .
N2 N 0.3854(2) 0.74847(18) 0.31986(8) 0.0166(5) Uani 1 1 d . . . . .
N3 N 0.3439(2) 0.66861(18) 0.41409(8) 0.0155(5) Uani 1 1 d . . . . .
N4 N 0.5395(2) 0.71730(18) 0.41952(8) 0.0156(5) Uani 1 1 d . . . . .
N5 N 0.1222(2) 0.83082(18) 0.36856(8) 0.0163(5) Uani 1 1 d . . . . .
N6 N 0.1265(2) 0.68597(18) 0.32723(8) 0.0160(5) Uani 1 1 d . . . . .
N7 N 0.5356(2) 0.53666(19) 0.36179(8) 0.0180(6) Uani 1 1 d . . . . .
N8 N 0.3360(2) 0.50914(18) 0.34099(8) 0.0172(5) Uani 1 1 d . . . . .
Zn1 Zn 0.27924(3) 0.83221(3) 0.40935(2) 0.01662(9) Uani 1 1 d . . . . .
Zn2 Zn 0.55622(3) 0.68817(3) 0.35680(2) 0.01658(9) Uani 1 1 d . . . . .
Zn3 Zn 0.29147(3) 0.64997(3) 0.34901(2) 0.01473(8) Uani 1 1 d . . . . .


_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
C1 C2 1.536(4) . ?
C1 Zn1 1.986(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.523(5) . ?
C3 Zn2 1.993(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N1 1.292(4) . ?
C5 N2 1.366(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(4) . ?
C6 C11 1.388(4) . ?
C6 N1 1.441(4) . ?
C7 C8 1.377(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.370(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.389(4) . ?
C12 C13 1.392(5) . ?
C12 N2 1.445(4) . ?
C13 C14 1.392(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 N4 1.306(4) . ?
C18 N3 1.351(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(4) . ?
C19 C24 1.393(4) . ?
C19 N3 1.440(4) . ?
C20 C21 1.381(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.395(4) . ?
C25 C30 1.399(4) . ?
C25 N4 1.429(4) . ?
C26 C27 1.392(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 N5 1.316(4) . ?
C31 N6 1.328(4) . ?
C31 H31 0.9500 . ?
C32 C37 1.388(4) . ?
C32 C33 1.395(4) . ?
C32 N5 1.431(4) . ?
C33 C34 1.384(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.389(4) . ?
C38 C43 1.399(4) . ?
C38 N6 1.438(4) . ?
C39 C40 1.380(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.378(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 N8 1.315(4) . ?
C44 N7 1.323(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(4) . ?
C45 C50 1.389(5) . ?
C45 N7 1.440(4) . ?
C46 C47 1.394(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.373(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.396(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.387(4) . ?
C51 C56 1.390(4) . ?
C51 N8 1.434(4) . ?
C52 C53 1.386(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.375(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.388(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
N1 Zn1 2.068(2) . ?
N2 Zn3 2.045(2) . ?
N2 Zn2 2.277(2) . ?
N3 Zn3 2.057(2) . ?
N3 Zn1 2.317(2) . ?
N4 Zn2 2.070(2) . ?
N5 Zn1 2.048(2) . ?
N6 Zn3 1.992(2) . ?
N7 Zn2 2.055(3) . ?
N8 Zn3 1.987(2) . ?
Zn1 Zn3 3.1218(5) . ?
Zn2 Zn3 3.1126(5) . ?

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
C2 C1 Zn1 117.0(2) . . ?
C2 C1 H1A 108.1 . . ?
Zn1 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
Zn1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 Zn2 116.3(2) . . ?
C4 C3 H3A 108.2 . . ?
Zn2 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
Zn2 C3 H3B 108.2 . . ?
H3A C3 H3B 107.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 N2 124.4(3) . . ?
N1 C5 H5 117.8 . . ?
N2 C5 H5 117.8 . . ?
C7 C6 C11 119.5(3) . . ?
C7 C6 N1 118.4(3) . . ?
C11 C6 N1 122.1(3) . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C6 C11 C10 120.1(3) . . ?
C6 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C17 C12 C13 119.2(3) . . ?
C17 C12 N2 119.9(3) . . ?
C13 C12 N2 120.7(3) . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 119.6(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C12 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 H17 120.1 . . ?
N4 C18 N3 125.4(3) . . ?
N4 C18 H18 117.3 . . ?
N3 C18 H18 117.3 . . ?
C20 C19 C24 119.3(3) . . ?
C20 C19 N3 120.6(3) . . ?
C24 C19 N3 119.9(3) . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C26 C25 C30 118.7(3) . . ?
C26 C25 N4 121.9(3) . . ?
C30 C25 N4 119.4(3) . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.7(3) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C25 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
N5 C31 N6 125.2(3) . . ?
N5 C31 H31 117.4 . . ?
N6 C31 H31 117.4 . . ?
C37 C32 C33 118.6(3) . . ?
C37 C32 N5 119.5(3) . . ?
C33 C32 N5 121.9(3) . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 121.1(3) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.0(3) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C35 C36 C37 120.9(3) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C32 120.3(3) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
C39 C38 C43 119.0(3) . . ?
C39 C38 N6 119.9(3) . . ?
C43 C38 N6 121.0(3) . . ?
C40 C39 C38 120.9(3) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 120.2(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 119.1(3) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C43 C42 C41 121.2(3) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C38 119.6(3) . . ?
C42 C43 H43 120.2 . . ?
C38 C43 H43 120.2 . . ?
N8 C44 N7 125.4(3) . . ?
N8 C44 H44 117.3 . . ?
N7 C44 H44 117.3 . . ?
C46 C45 C50 119.7(3) . . ?
C46 C45 N7 119.4(3) . . ?
C50 C45 N7 120.8(3) . . ?
C45 C46 C47 119.4(3) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C48 C47 C46 121.1(3) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 119.8(3) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C50 119.8(3) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C45 C50 C49 120.2(3) . . ?
C45 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C52 C51 C56 119.4(3) . . ?
C52 C51 N8 120.2(3) . . ?
C56 C51 N8 120.4(3) . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 120.2(3) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 119.0(3) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
C54 C55 C56 121.4(3) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C55 C56 C51 119.5(3) . . ?
C55 C56 H56 120.3 . . ?
C51 C56 H56 120.3 . . ?
C5 N1 C6 115.5(3) . . ?
C5 N1 Zn1 129.5(2) . . ?
C6 N1 Zn1 112.49(19) . . ?
C5 N2 C12 114.1(3) . . ?
C5 N2 Zn3 122.6(2) . . ?
C12 N2 Zn3 111.39(18) . . ?
C5 N2 Zn2 101.12(18) . . ?
C12 N2 Zn2 112.38(18) . . ?
Zn3 N2 Zn2 91.98(10) . . ?
C18 N3 C19 113.7(2) . . ?
C18 N3 Zn3 128.2(2) . . ?
C19 N3 Zn3 108.61(18) . . ?
C18 N3 Zn1 98.19(18) . . ?
C19 N3 Zn1 113.60(17) . . ?
Zn3 N3 Zn1 90.89(9) . . ?
C18 N4 C25 116.1(3) . . ?
C18 N4 Zn2 122.9(2) . . ?
C25 N4 Zn2 119.21(18) . . ?
C31 N5 C32 116.8(2) . . ?
C31 N5 Zn1 132.1(2) . . ?
C32 N5 Zn1 111.01(18) . . ?
C31 N6 C38 116.0(2) . . ?
C31 N6 Zn3 124.3(2) . . ?
C38 N6 Zn3 119.62(19) . . ?
C44 N7 C45 114.9(3) . . ?
C44 N7 Zn2 132.0(2) . . ?
C45 N7 Zn2 112.98(19) . . ?
C44 N8 C51 114.6(3) . . ?
C44 N8 Zn3 121.7(2) . . ?
C51 N8 Zn3 123.53(19) . . ?
C1 Zn1 N5 120.95(11) . . ?
C1 Zn1 N1 126.17(12) . . ?
N5 Zn1 N1 99.06(10) . . ?
C1 Zn1 N3 103.29(12) . . ?
N5 Zn1 N3 106.16(9) . . ?
N1 Zn1 N3 97.56(9) . . ?
C1 Zn1 Zn3 143.68(10) . . ?
N5 Zn1 Zn3 75.09(7) . . ?
N1 Zn1 Zn3 76.43(7) . . ?
N3 Zn1 Zn3 41.21(6) . . ?
C3 Zn2 N7 121.72(12) . . ?
C3 Zn2 N4 125.17(12) . . ?
N7 Zn2 N4 94.56(10) . . ?
C3 Zn2 N2 104.82(12) . . ?
N7 Zn2 N2 106.59(9) . . ?
N4 Zn2 N2 101.43(9) . . ?
C3 Zn2 Zn3 144.33(10) . . ?
N7 Zn2 Zn3 73.37(7) . . ?
N4 Zn2 Zn3 80.75(7) . . ?
N2 Zn2 Zn3 41.04(6) . . ?
N8 Zn3 N6 116.55(10) . . ?
N8 Zn3 N2 112.33(10) . . ?
N6 Zn3 N2 104.85(10) . . ?
N8 Zn3 N3 101.90(10) . . ?
N6 Zn3 N3 114.32(10) . . ?
N2 Zn3 N3 106.71(10) . . ?
N8 Zn3 Zn2 83.39(7) . . ?
N6 Zn3 Zn2 151.63(7) . . ?
N2 Zn3 Zn2 46.98(7) . . ?
N3 Zn3 Zn2 77.82(6) . . ?
N8 Zn3 Zn1 149.80(8) . . ?
N6 Zn3 Zn1 82.67(7) . . ?
N2 Zn3 Zn1 81.96(7) . . ?
N3 Zn3 Zn1 47.90(7) . . ?
Zn2 Zn3 Zn1 88.815(13) . . ?

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
C11 C6 C7 C8 0.3(5) . . . . ?
N1 C6 C7 C8 -177.4(3) . . . . ?
C6 C7 C8 C9 1.3(5) . . . . ?
C7 C8 C9 C10 -1.6(6) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C7 C6 C11 C10 -1.5(5) . . . . ?
N1 C6 C11 C10 176.1(3) . . . . ?
C9 C10 C11 C6 1.2(5) . . . . ?
C17 C12 C13 C14 -2.6(5) . . . . ?
N2 C12 C13 C14 -177.7(3) . . . . ?
C12 C13 C14 C15 1.8(6) . . . . ?
C13 C14 C15 C16 -0.4(6) . . . . ?
C14 C15 C16 C17 -0.2(6) . . . . ?
C15 C16 C17 C12 -0.6(5) . . . . ?
C13 C12 C17 C16 2.0(5) . . . . ?
N2 C12 C17 C16 177.2(3) . . . . ?
C24 C19 C20 C21 -1.0(5) . . . . ?
N3 C19 C20 C21 -175.5(3) . . . . ?
C19 C20 C21 C22 0.4(5) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C22 C23 C24 C19 0.0(5) . . . . ?
C20 C19 C24 C23 0.8(5) . . . . ?
N3 C19 C24 C23 175.4(3) . . . . ?
C30 C25 C26 C27 0.0(5) . . . . ?
N4 C25 C26 C27 -178.8(3) . . . . ?
C25 C26 C27 C28 0.8(5) . . . . ?
C26 C27 C28 C29 -0.8(5) . . . . ?
C27 C28 C29 C30 0.0(5) . . . . ?
C28 C29 C30 C25 0.9(5) . . . . ?
C26 C25 C30 C29 -0.9(5) . . . . ?
N4 C25 C30 C29 178.0(3) . . . . ?
C37 C32 C33 C34 1.2(5) . . . . ?
N5 C32 C33 C34 178.0(3) . . . . ?
C32 C33 C34 C35 -0.1(6) . . . . ?
C33 C34 C35 C36 0.2(6) . . . . ?
C34 C35 C36 C37 -1.5(5) . . . . ?
C35 C36 C37 C32 2.7(5) . . . . ?
C33 C32 C37 C36 -2.5(5) . . . . ?
N5 C32 C37 C36 -179.4(3) . . . . ?
C43 C38 C39 C40 1.1(5) . . . . ?
N6 C38 C39 C40 178.4(3) . . . . ?
C38 C39 C40 C41 -0.4(5) . . . . ?
C39 C40 C41 C42 0.3(5) . . . . ?
C40 C41 C42 C43 -1.0(5) . . . . ?
C41 C42 C43 C38 1.7(5) . . . . ?
C39 C38 C43 C42 -1.8(4) . . . . ?
N6 C38 C43 C42 -179.0(3) . . . . ?
C50 C45 C46 C47 1.0(5) . . . . ?
N7 C45 C46 C47 -180.0(3) . . . . ?
C45 C46 C47 C48 1.1(5) . . . . ?
C46 C47 C48 C49 -2.0(5) . . . . ?
C47 C48 C49 C50 0.7(5) . . . . ?
C46 C45 C50 C49 -2.3(5) . . . . ?
N7 C45 C50 C49 178.7(3) . . . . ?
C48 C49 C50 C45 1.5(5) . . . . ?
C56 C51 C52 C53 0.3(5) . . . . ?
N8 C51 C52 C53 180.0(3) . . . . ?
C51 C52 C53 C54 -0.7(5) . . . . ?
C52 C53 C54 C55 0.7(5) . . . . ?
C53 C54 C55 C56 -0.2(5) . . . . ?
C54 C55 C56 C51 -0.2(5) . . . . ?
C52 C51 C56 C55 0.2(5) . . . . ?
N8 C51 C56 C55 -179.5(3) . . . . ?
N2 C5 N1 C6 168.9(3) . . . . ?
N2 C5 N1 Zn1 -30.4(4) . . . . ?
C7 C6 N1 C5 -122.3(3) . . . . ?
C11 C6 N1 C5 60.1(4) . . . . ?
C7 C6 N1 Zn1 73.7(3) . . . . ?
C11 C6 N1 Zn1 -104.0(3) . . . . ?
N1 C5 N2 C12 163.7(3) . . . . ?
N1 C5 N2 Zn3 24.2(4) . . . . ?
N1 C5 N2 Zn2 -75.5(3) . . . . ?
C17 C12 N2 C5 144.5(3) . . . . ?
C13 C12 N2 C5 -40.4(4) . . . . ?
C17 C12 N2 Zn3 -71.5(3) . . . . ?
C13 C12 N2 Zn3 103.6(3) . . . . ?
C17 C12 N2 Zn2 30.2(3) . . . . ?
C13 C12 N2 Zn2 -154.8(2) . . . . ?
N4 C18 N3 C19 160.3(3) . . . . ?
N4 C18 N3 Zn3 18.2(4) . . . . ?
N4 C18 N3 Zn1 -79.4(3) . . . . ?
C20 C19 N3 C18 -44.9(4) . . . . ?
C24 C19 N3 C18 140.6(3) . . . . ?
C20 C19 N3 Zn3 104.4(3) . . . . ?
C24 C19 N3 Zn3 -70.1(3) . . . . ?
C20 C19 N3 Zn1 -156.1(2) . . . . ?
C24 C19 N3 Zn1 29.4(3) . . . . ?
N3 C18 N4 C25 166.1(3) . . . . ?
N3 C18 N4 Zn2 -29.4(4) . . . . ?
C26 C25 N4 C18 -40.4(4) . . . . ?
C30 C25 N4 C18 140.8(3) . . . . ?
C26 C25 N4 Zn2 154.5(2) . . . . ?
C30 C25 N4 Zn2 -24.3(4) . . . . ?
N6 C31 N5 C32 -178.4(3) . . . . ?
N6 C31 N5 Zn1 -2.3(5) . . . . ?
C37 C32 N5 C31 -133.8(3) . . . . ?
C33 C32 N5 C31 49.4(4) . . . . ?
C37 C32 N5 Zn1 49.3(3) . . . . ?
C33 C32 N5 Zn1 -127.5(3) . . . . ?
N5 C31 N6 C38 177.1(3) . . . . ?
N5 C31 N6 Zn3 -6.3(4) . . . . ?
C39 C38 N6 C31 137.0(3) . . . . ?
C43 C38 N6 C31 -45.8(4) . . . . ?
C39 C38 N6 Zn3 -39.7(4) . . . . ?
C43 C38 N6 Zn3 137.5(2) . . . . ?
N8 C44 N7 C45 167.5(3) . . . . ?
N8 C44 N7 Zn2 -8.4(5) . . . . ?
C46 C45 N7 C44 132.1(3) . . . . ?
C50 C45 N7 C44 -48.9(4) . . . . ?
C46 C45 N7 Zn2 -51.2(3) . . . . ?
C50 C45 N7 Zn2 127.8(3) . . . . ?
N7 C44 N8 C51 171.2(3) . . . . ?
N7 C44 N8 Zn3 -13.7(4) . . . . ?
C52 C51 N8 C44 -56.6(4) . . . . ?
C56 C51 N8 C44 123.1(3) . . . . ?
C52 C51 N8 Zn3 128.4(3) . . . . ?
C56 C51 N8 Zn3 -51.9(4) . . . . ?

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.091



