#------------------------------------------------------------------------------
#$Date: 2021-11-30 01:01:05 +0200 (Tue, 30 Nov 2021) $
#$Revision: 270916 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/93/7129324.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7129324
loop_
_publ_author_name
'Li, Bin'
'Huse, Kevin'
'Wölper, Christoph'
'Schulz, Stephan'
_publ_section_title
;
 Synthesis and reactivity of heteroleptic zinc(i) complexes toward
 heteroallenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05617D
_journal_year                    2021
_chemical_formula_sum            'C112 H158 N16 Zn3'
_chemical_formula_weight         1924.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-09-22 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.787(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.1502(15)
_cell_length_b                   12.9869(11)
_cell_length_c                   24.457(2)
_cell_measurement_reflns_used    9644
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.59
_cell_measurement_theta_min      3.16
_cell_volume                     5111.7(8)
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            139217
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.938
_diffrn_reflns_theta_min         3.162
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       plate
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.360
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         11016
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0754P)²+5.4521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9461
_reflns_number_total             11016
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05617d2.cif
_cod_data_source_block           lb_230bm_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7129324
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.703
_shelx_estimated_absorpt_t_max   0.865
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.73903(2) 0.66157(2) 0.56632(2) 0.02830(10) Uani 1 1 d . . . . .
Zn2 Zn 0.750000 0.53920(3) 0.750000 0.02939(11) Uani 1 2 d S T P . .
N1 N 0.64045(12) 0.74699(15) 0.54034(8) 0.0309(4) Uani 1 1 d . . . . .
N2 N 0.73848(11) 0.57872(14) 0.49847(7) 0.0282(4) Uani 1 1 d . . . . .
N3 N 0.82878(12) 0.71480(14) 0.62041(7) 0.0288(4) Uani 1 1 d . . . . .
N4 N 0.83033(12) 0.67770(15) 0.66971(8) 0.0314(4) Uani 1 1 d . . . . .
N5 N 0.77776(12) 0.60577(14) 0.67972(7) 0.0313(4) Uani 1 1 d . . . . .
N6 N 0.72341(12) 0.57666(14) 0.63477(7) 0.0297(4) Uani 1 1 d . . . . .
N7 N 0.66707(11) 0.50977(15) 0.64555(7) 0.0295(4) Uani 1 1 d . . . . .
N8 N 0.66691(12) 0.47665(14) 0.69569(7) 0.0288(4) Uani 1 1 d . . . . .
C1 C 0.57978(15) 0.70055(19) 0.50972(10) 0.0349(5) Uani 1 1 d . . . . .
C2 C 0.58984(14) 0.60489(18) 0.48393(10) 0.0337(5) Uani 1 1 d . . . . .
H2 H 0.539960 0.570166 0.471610 0.040 Uiso 1 1 calc R U . . .
C01L C 0.5412(2) 0.2871(3) 0.77346(12) 0.0564(8) Uani 1 1 d . . . . .
H01L H 0.549633 0.261623 0.812116 0.068 Uiso 1 1 calc R U . . .
C3 C 0.66380(15) 0.55419(17) 0.47406(9) 0.0322(5) Uani 1 1 d . . . . .
C4 C 0.49587(17) 0.7507(2) 0.49947(14) 0.0495(7) Uani 1 1 d . . . . .
H4A H 0.488699 0.775448 0.461518 0.074 Uiso 1 1 calc R U . . .
H4B H 0.491939 0.808839 0.524647 0.074 Uiso 1 1 calc R U . . .
H4C H 0.452359 0.700369 0.505563 0.074 Uiso 1 1 calc R U . . .
C5 C 0.65652(17) 0.46818(19) 0.43209(11) 0.0395(5) Uani 1 1 d . . . . .
H5A H 0.598469 0.461377 0.417357 0.059 Uiso 1 1 calc R U . . .
H5B H 0.675189 0.403400 0.449604 0.059 Uiso 1 1 calc R U . . .
H5C H 0.691208 0.484106 0.402176 0.059 Uiso 1 1 calc R U . . .
C6 C 0.63371(14) 0.85261(18) 0.55693(10) 0.0342(5) Uani 1 1 d . . . . .
C7 C 0.61724(16) 0.8744(2) 0.61124(11) 0.0403(5) Uani 1 1 d . . . . .
C8 C 0.62096(17) 0.9775(2) 0.62858(12) 0.0458(6) Uani 1 1 d . . . . .
H8 H 0.609718 0.993958 0.665078 0.055 Uiso 1 1 calc R U . . .
C9 C 0.64060(17) 1.0549(2) 0.59356(13) 0.0478(6) Uani 1 1 d . . . . .
H9 H 0.644949 1.123886 0.606361 0.057 Uiso 1 1 calc R U . . .
C10 C 0.65403(17) 1.0325(2) 0.53985(13) 0.0439(6) Uani 1 1 d . . . . .
H10 H 0.665840 1.086859 0.515710 0.053 Uiso 1 1 calc R U . . .
C11 C 0.65057(15) 0.93179(19) 0.52042(11) 0.0367(5) Uani 1 1 d . . . . .
C12 C 0.5896(5) 0.7861(11) 0.6502(4) 0.0476(19) Uani 0.710(14) 1 d D U P A 1
H12 H 0.599238 0.718014 0.632629 0.057 Uiso 0.710(14) 1 calc R U P A 1
C13 C 0.6404(6) 0.7906(7) 0.7048(3) 0.0622(19) Uani 0.710(14) 1 d D . P A 1
H13A H 0.627292 0.730912 0.727054 0.093 Uiso 0.710(14) 1 calc R U P A 1
H13B H 0.627204 0.854008 0.724041 0.093 Uiso 0.710(14) 1 calc R U P A 1
H13C H 0.699669 0.789885 0.698907 0.093 Uiso 0.710(14) 1 calc R U P A 1
C14 C 0.4973(3) 0.7950(6) 0.6600(3) 0.070(2) Uani 0.710(14) 1 d D . P A 1
H14A H 0.482765 0.740860 0.685449 0.106 Uiso 0.710(14) 1 calc R U P A 1
H14B H 0.463498 0.787174 0.625091 0.106 Uiso 0.710(14) 1 calc R U P A 1
H14C H 0.486731 0.862582 0.675813 0.106 Uiso 0.710(14) 1 calc R U P A 1
C12' C 0.6084(11) 0.798(2) 0.6510(9) 0.040(4) Uani 0.290(14) 1 d D U P A 2
H12' H 0.649666 0.743407 0.643193 0.048 Uiso 0.290(14) 1 calc R U P A 2
C13' C 0.6301(13) 0.8279(15) 0.7103(7) 0.049(4) Uani 0.290(14) 1 d D . P A 2
H13D H 0.635335 0.765761 0.733017 0.074 Uiso 0.290(14) 1 calc R U P A 2
H13E H 0.586085 0.871862 0.722749 0.074 Uiso 0.290(14) 1 calc R U P A 2
H13F H 0.682846 0.865568 0.713377 0.074 Uiso 0.290(14) 1 calc R U P A 2
C14' C 0.5243(8) 0.7461(9) 0.6413(4) 0.046(3) Uani 0.290(14) 1 d D . P A 2
H14D H 0.518297 0.694331 0.669874 0.070 Uiso 0.290(14) 1 calc R U P A 2
H14E H 0.519812 0.712772 0.605268 0.070 Uiso 0.290(14) 1 calc R U P A 2
H14F H 0.480343 0.797911 0.642630 0.070 Uiso 0.290(14) 1 calc R U P A 2
C15 C 0.66265(17) 0.91326(19) 0.46009(11) 0.0402(5) Uani 1 1 d . . . . .
H15 H 0.662561 0.837289 0.453425 0.048 Uiso 1 1 calc R U . . .
C16 C 0.74475(17) 0.9575(2) 0.44313(11) 0.0436(6) Uani 1 1 d . . . . .
H16A H 0.749955 0.942450 0.404304 0.065 Uiso 1 1 calc R U . . .
H16B H 0.791267 0.926095 0.465464 0.065 Uiso 1 1 calc R U . . .
H16C H 0.745498 1.032201 0.448799 0.065 Uiso 1 1 calc R U . . .
C17 C 0.59096(19) 0.9612(3) 0.42367(13) 0.0551(7) Uani 1 1 d . . . . .
H17A H 0.596777 0.943386 0.385240 0.083 Uiso 1 1 calc R U . . .
H17B H 0.592269 1.036205 0.427928 0.083 Uiso 1 1 calc R U . . .
H17C H 0.537978 0.934569 0.434560 0.083 Uiso 1 1 calc R U . . .
C18 C 0.81174(14) 0.53101(17) 0.47959(9) 0.0295(4) Uani 1 1 d . . . . .
C19 C 0.83737(15) 0.43355(17) 0.49937(9) 0.0323(5) Uani 1 1 d . . . . .
C20 C 0.90870(16) 0.39069(19) 0.48043(10) 0.0372(5) Uani 1 1 d . . . . .
H20 H 0.926901 0.324888 0.493453 0.045 Uiso 1 1 calc R U . . .
C21 C 0.95352(16) 0.4418(2) 0.44313(11) 0.0397(5) Uani 1 1 d . . . . .
H21 H 1.001583 0.410924 0.430299 0.048 Uiso 1 1 calc R U . . .
C22 C 0.92810(15) 0.53805(19) 0.42459(10) 0.0357(5) Uani 1 1 d . . . . .
H22 H 0.959206 0.572859 0.398951 0.043 Uiso 1 1 calc R U . . .
C23 C 0.85784(14) 0.58533(18) 0.44262(9) 0.0308(4) Uani 1 1 d . . . . .
C24 C 0.79140(16) 0.37694(18) 0.54203(10) 0.0369(5) Uani 1 1 d . . . . .
H24 H 0.738126 0.414261 0.546187 0.044 Uiso 1 1 calc R U . . .
C25 C 0.7702(2) 0.2654(2) 0.52562(13) 0.0530(7) Uani 1 1 d . . . . .
H25A H 0.738920 0.264572 0.489515 0.080 Uiso 1 1 calc R U . . .
H25B H 0.736481 0.234525 0.552819 0.080 Uiso 1 1 calc R U . . .
H25C H 0.821632 0.225896 0.524031 0.080 Uiso 1 1 calc R U . . .
C26 C 0.84241(18) 0.3782(2) 0.59759(11) 0.0446(6) Uani 1 1 d . . . . .
H26A H 0.893685 0.338731 0.595034 0.067 Uiso 1 1 calc R U . . .
H26B H 0.809951 0.347109 0.625431 0.067 Uiso 1 1 calc R U . . .
H26C H 0.856285 0.449385 0.607921 0.067 Uiso 1 1 calc R U . . .
C27 C 0.83203(15) 0.69158(19) 0.42173(10) 0.0345(5) Uani 1 1 d . . . . .
H27 H 0.802075 0.725840 0.450942 0.041 Uiso 1 1 calc R U . . .
C28 C 0.77191(17) 0.6848(2) 0.37056(12) 0.0466(6) Uani 1 1 d . . . . .
H28A H 0.758632 0.754348 0.356926 0.070 Uiso 1 1 calc R U . . .
H28B H 0.720822 0.650304 0.379545 0.070 Uiso 1 1 calc R U . . .
H28C H 0.797552 0.645476 0.342232 0.070 Uiso 1 1 calc R U . . .
C29 C 0.90536(16) 0.76018(19) 0.41033(10) 0.0376(5) Uani 1 1 d . . . . .
H29A H 0.931332 0.733929 0.378310 0.056 Uiso 1 1 calc R U . . .
H29B H 0.946155 0.760052 0.442326 0.056 Uiso 1 1 calc R U . . .
H29C H 0.885667 0.830627 0.403036 0.056 Uiso 1 1 calc R U . . .
C30 C 0.88564(14) 0.80368(17) 0.61683(9) 0.0301(4) Uani 1 1 d . . . . .
C31 C 0.97049(15) 0.78701(18) 0.64847(10) 0.0353(5) Uani 1 1 d . . . . .
H31A H 0.997101 0.724599 0.634659 0.042 Uiso 1 1 calc R U . . .
H31B H 0.963335 0.776893 0.687922 0.042 Uiso 1 1 calc R U . . .
C32 C 0.84524(15) 0.90051(18) 0.63905(11) 0.0359(5) Uani 1 1 d . . . . .
H32A H 0.836801 0.890765 0.678342 0.043 Uiso 1 1 calc R U . . .
H32B H 0.790231 0.911819 0.618917 0.043 Uiso 1 1 calc R U . . .
C33 C 0.89720(16) 0.81984(18) 0.55606(9) 0.0346(5) Uani 1 1 d . . . . .
H33A H 0.842385 0.830093 0.535492 0.042 Uiso 1 1 calc R U . . .
H33B H 0.923229 0.757976 0.541184 0.042 Uiso 1 1 calc R U . . .
C34 C 1.02612(16) 0.8819(2) 0.64091(11) 0.0404(5) Uani 1 1 d . . . . .
H34 H 1.081646 0.870889 0.661364 0.048 Uiso 1 1 calc R U . . .
C35 C 0.98514(18) 0.9777(2) 0.66351(11) 0.0427(6) Uani 1 1 d . . . . .
H35A H 0.978066 0.968122 0.703010 0.051 Uiso 1 1 calc R U . . .
H35B H 1.021061 1.038574 0.659531 0.051 Uiso 1 1 calc R U . . .
C36 C 0.90093(17) 0.99521(19) 0.63225(11) 0.0407(5) Uani 1 1 d . . . . .
H36 H 0.874187 1.057666 0.646970 0.049 Uiso 1 1 calc R U . . .
C37 C 0.91180(17) 1.01033(19) 0.57126(11) 0.0417(6) Uani 1 1 d . . . . .
H37A H 0.947139 1.071329 0.566232 0.050 Uiso 1 1 calc R U . . .
H37B H 0.857000 1.022288 0.550978 0.050 Uiso 1 1 calc R U . . .
C38 C 0.95239(17) 0.91422(19) 0.54867(10) 0.0395(5) Uani 1 1 d . . . . .
H38 H 0.959676 0.924163 0.508811 0.047 Uiso 1 1 calc R U . . .
C39 C 1.03733(16) 0.8971(2) 0.58010(12) 0.0430(6) Uani 1 1 d . . . . .
H39A H 1.064284 0.835659 0.565510 0.052 Uiso 1 1 calc R U . . .
H39B H 1.073520 0.957419 0.575251 0.052 Uiso 1 1 calc R U . . .
C40 C 0.59890(14) 0.40371(17) 0.70338(9) 0.0304(4) Uani 1 1 d . . . . .
C41 C 0.51449(16) 0.4576(2) 0.69470(12) 0.0417(6) Uani 1 1 d . . . . .
H41A H 0.506000 0.483269 0.656529 0.050 Uiso 1 1 calc R U . . .
H41B H 0.513199 0.517279 0.719776 0.050 Uiso 1 1 calc R U . . .
C42 C 0.60070(16) 0.3121(2) 0.66449(11) 0.0401(5) Uani 1 1 d . . . . .
H42A H 0.655105 0.276831 0.670052 0.048 Uiso 1 1 calc R U . . .
H42B H 0.593322 0.336300 0.626006 0.048 Uiso 1 1 calc R U . . .
C43 C 0.61056(18) 0.3646(3) 0.76235(11) 0.0490(7) Uani 1 1 d . . . . .
H43A H 0.609142 0.423342 0.788030 0.059 Uiso 1 1 calc R U . . .
H43B H 0.665420 0.330657 0.768721 0.059 Uiso 1 1 calc R U . . .
C44 C 0.44427(17) 0.3817(2) 0.70589(12) 0.0466(6) Uani 1 1 d . . . . .
H44 H 0.389095 0.416697 0.699991 0.056 Uiso 1 1 calc R U . . .
C45 C 0.44798(16) 0.2913(2) 0.66695(11) 0.0425(6) Uani 1 1 d . . . . .
H45A H 0.402345 0.242701 0.672906 0.051 Uiso 1 1 calc R U . . .
H45B H 0.440083 0.316239 0.628629 0.051 Uiso 1 1 calc R U . . .
C46 C 0.53008(17) 0.2359(2) 0.67565(12) 0.0447(6) Uani 1 1 d . . . . .
H46 H 0.530755 0.176206 0.649867 0.054 Uiso 1 1 calc R U . . .
C47 C 0.5443(2) 0.1979(2) 0.73441(14) 0.0556(8) Uani 1 1 d . . . . .
H47A H 0.501005 0.146999 0.741814 0.067 Uiso 1 1 calc R U . . .
H47B H 0.599104 0.163687 0.739895 0.067 Uiso 1 1 calc R U . . .
C48 C 0.4582(2) 0.3436(3) 0.76493(12) 0.0573(8) Uani 1 1 d . . . . .
H48A H 0.412517 0.296635 0.773047 0.069 Uiso 1 1 calc R U . . .
H48B H 0.458024 0.402844 0.790411 0.069 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Zn1 N1 95.02(8) . . ?
N2 Zn1 N3 134.01(8) . . ?
N1 Zn1 N3 122.11(8) . . ?
N2 Zn1 N6 113.75(8) . . ?
N1 Zn1 N6 114.29(8) . . ?
N3 Zn1 N6 77.08(7) . . ?
N8 Zn2 N8 131.60(11) . 2_656 ?
N8 Zn2 N5 77.87(8) . . ?
N8 Zn2 N5 124.27(8) 2_656 . ?
N8 Zn2 N5 124.27(8) . 2_656 ?
N8 Zn2 N5 77.87(7) 2_656 2_656 ?
N5 Zn2 N5 128.99(11) . 2_656 ?
C1 N1 C6 121.5(2) . . ?
C1 N1 Zn1 117.24(16) . . ?
C6 N1 Zn1 121.11(15) . . ?
C3 N2 C18 119.12(19) . . ?
C3 N2 Zn1 116.39(15) . . ?
C18 N2 Zn1 123.72(14) . . ?
N4 N3 C30 112.36(18) . . ?
N4 N3 Zn1 116.29(14) . . ?
C30 N3 Zn1 130.37(14) . . ?
N3 N4 N5 118.70(19) . . ?
N4 N5 N6 115.01(17) . . ?
N4 N5 Zn2 131.84(15) . . ?
N6 N5 Zn2 112.68(13) . . ?
N7 N6 N5 115.11(17) . . ?
N7 N6 Zn1 131.65(15) . . ?
N5 N6 Zn1 112.73(13) . . ?
N8 N7 N6 117.96(18) . . ?
N7 N8 C40 113.14(18) . . ?
N7 N8 Zn2 116.24(14) . . ?
C40 N8 Zn2 130.39(14) . . ?
N1 C1 C2 123.1(2) . . ?
N1 C1 C4 120.6(2) . . ?
C2 C1 C4 116.3(2) . . ?
C3 C2 C1 128.5(2) . . ?
C47 C01L C48 111.0(3) . . ?
C47 C01L C43 109.0(3) . . ?
C48 C01L C43 107.7(3) . . ?
N2 C3 C2 124.1(2) . . ?
N2 C3 C5 119.6(2) . . ?
C2 C3 C5 116.4(2) . . ?
C11 C6 C7 121.1(2) . . ?
C11 C6 N1 119.8(2) . . ?
C7 C6 N1 118.9(2) . . ?
C8 C7 C6 118.1(2) . . ?
C8 C7 C12' 118.0(9) . . ?
C6 C7 C12' 123.3(9) . . ?
C8 C7 C12 121.2(5) . . ?
C6 C7 C12 120.6(5) . . ?
C9 C8 C7 121.0(3) . . ?
C8 C9 C10 120.1(3) . . ?
C9 C10 C11 121.2(3) . . ?
C10 C11 C6 118.4(2) . . ?
C10 C11 C15 118.3(2) . . ?
C6 C11 C15 123.2(2) . . ?
C13 C12 C14 108.7(7) . . ?
C13 C12 C7 110.2(7) . . ?
C14 C12 C7 111.5(8) . . ?
C7 C12' C13' 116.8(17) . . ?
C7 C12' C14' 110.3(14) . . ?
C13' C12' C14' 113.3(18) . . ?
C11 C15 C17 110.3(2) . . ?
C11 C15 C16 112.7(2) . . ?
C17 C15 C16 108.6(2) . . ?
C19 C18 C23 121.1(2) . . ?
C19 C18 N2 120.1(2) . . ?
C23 C18 N2 118.77(19) . . ?
C20 C19 C18 118.3(2) . . ?
C20 C19 C24 120.0(2) . . ?
C18 C19 C24 121.7(2) . . ?
C21 C20 C19 121.4(2) . . ?
C22 C21 C20 119.6(2) . . ?
C21 C22 C23 121.5(2) . . ?
C22 C23 C18 118.1(2) . . ?
C22 C23 C27 120.1(2) . . ?
C18 C23 C27 121.8(2) . . ?
C19 C24 C26 110.3(2) . . ?
C19 C24 C25 112.8(2) . . ?
C26 C24 C25 109.5(2) . . ?
C23 C27 C28 111.3(2) . . ?
C23 C27 C29 113.4(2) . . ?
C28 C27 C29 109.6(2) . . ?
N3 C30 C33 106.92(18) . . ?
N3 C30 C31 113.12(18) . . ?
C33 C30 C31 109.52(19) . . ?
N3 C30 C32 109.45(18) . . ?
C33 C30 C32 108.75(19) . . ?
C31 C30 C32 108.99(19) . . ?
C30 C31 C34 109.3(2) . . ?
C30 C32 C36 110.25(19) . . ?
C30 C33 C38 110.09(19) . . ?
C39 C34 C35 109.6(2) . . ?
C39 C34 C31 109.7(2) . . ?
C35 C34 C31 109.3(2) . . ?
C36 C35 C34 109.6(2) . . ?
C35 C36 C37 109.8(2) . . ?
C35 C36 C32 109.4(2) . . ?
C37 C36 C32 108.9(2) . . ?
C36 C37 C38 109.5(2) . . ?
C39 C38 C37 109.2(2) . . ?
C39 C38 C33 109.3(2) . . ?
C37 C38 C33 109.7(2) . . ?
C34 C39 C38 109.5(2) . . ?
N8 C40 C42 111.63(18) . . ?
N8 C40 C43 107.46(19) . . ?
C42 C40 C43 108.8(2) . . ?
N8 C40 C41 110.67(19) . . ?
C42 C40 C41 109.5(2) . . ?
C43 C40 C41 108.8(2) . . ?
C40 C41 C44 110.0(2) . . ?
C40 C42 C46 109.6(2) . . ?
C40 C43 C01L 110.4(2) . . ?
C45 C44 C48 109.5(3) . . ?
C45 C44 C41 108.4(2) . . ?
C48 C44 C41 108.8(2) . . ?
C46 C45 C44 111.2(2) . . ?
C45 C46 C47 110.5(2) . . ?
C45 C46 C42 108.8(2) . . ?
C47 C46 C42 108.6(2) . . ?
C01L C47 C46 109.9(2) . . ?
C44 C48 C01L 110.1(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 1.9770(18) . ?
Zn1 N1 2.0000(19) . ?
Zn1 N3 2.0024(19) . ?
Zn1 N6 2.0378(18) . ?
Zn2 N8 1.9817(19) . ?
Zn2 N8 1.9818(19) 2_656 ?
Zn2 N5 2.0079(18) . ?
Zn2 N5 2.0079(18) 2_656 ?
N1 C1 1.327(3) . ?
N1 C6 1.437(3) . ?
N2 C3 1.339(3) . ?
N2 C18 1.445(3) . ?
N3 N4 1.297(3) . ?
N3 C30 1.482(3) . ?
N4 N5 1.299(3) . ?
N5 N6 1.400(3) . ?
N6 N7 1.301(3) . ?
N7 N8 1.300(3) . ?
N8 C40 1.474(3) . ?
C1 C2 1.409(3) . ?
C1 C4 1.505(3) . ?
C2 C3 1.402(3) . ?
C01L C47 1.504(5) . ?
C01L C48 1.527(5) . ?
C01L C43 1.547(4) . ?
C3 C5 1.515(3) . ?
C6 C11 1.403(3) . ?
C6 C7 1.405(4) . ?
C7 C8 1.404(4) . ?
C7 C12' 1.41(3) . ?
C7 C12 1.578(12) . ?
C8 C9 1.375(4) . ?
C9 C10 1.380(4) . ?
C10 C11 1.391(4) . ?
C11 C15 1.524(4) . ?
C12 C13 1.511(8) . ?
C12 C14 1.534(9) . ?
C12' C13' 1.514(14) . ?
C12' C14' 1.516(13) . ?
C15 C17 1.533(4) . ?
C15 C16 1.534(4) . ?
C18 C19 1.405(3) . ?
C18 C23 1.408(3) . ?
C19 C20 1.393(3) . ?
C19 C24 1.520(3) . ?
C20 C21 1.381(4) . ?
C21 C22 1.380(4) . ?
C22 C23 1.394(3) . ?
C23 C27 1.518(3) . ?
C24 C26 1.529(4) . ?
C24 C25 1.534(4) . ?
C27 C28 1.521(4) . ?
C27 C29 1.526(3) . ?
C30 C33 1.528(3) . ?
C30 C31 1.532(3) . ?
C30 C32 1.537(3) . ?
C31 C34 1.546(3) . ?
C32 C36 1.541(3) . ?
C33 C38 1.535(3) . ?
C34 C39 1.526(4) . ?
C34 C35 1.534(4) . ?
C35 C36 1.521(4) . ?
C36 C37 1.529(4) . ?
C37 C38 1.534(4) . ?
C38 C39 1.532(4) . ?
C40 C42 1.525(3) . ?
C40 C43 1.526(3) . ?
C40 C41 1.531(3) . ?
C41 C44 1.544(4) . ?
C42 C46 1.551(4) . ?
C44 C45 1.516(4) . ?
C44 C48 1.525(4) . ?
C45 C46 1.508(4) . ?
C46 C47 1.519(4) . ?
