#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:33:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180085 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/31/7053195.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_7053195
loop_
_publ_author_name
'Marets, N.'
'Bulach, V.'
'Hosseini, M. W.'
_publ_section_title
;
 Molecular tectonics: chiral 1- and 2-D zinc coordination networks based
 on chiral porphyrins bearing pyridyl and ethynylpyridyl appended units
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3549
_journal_paper_doi               10.1039/c3nj00591g
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'C53 H55 N7 O6 Zn'
_chemical_formula_weight         951.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.382(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.3268(10)
_cell_length_b                   14.1957(3)
_cell_length_c                   21.8632(5)
_cell_measurement_reflns_used    9575
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.61
_cell_measurement_theta_min      2.30
_cell_volume                     9851.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26372
_diffrn_reflns_theta_full        30.13
_diffrn_reflns_theta_max         30.13
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_correction_T_min  0.9517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_platon_squeeze_details
; 
 Disordered solvent molecules (2 DMF, 6 H2O) were removed 
from the asymetric unit. However their contributions were included in 
the overall formula 
;
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.119(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     981
_refine_ls_number_reflns         26372
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1236P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2225
_reflns_number_gt                14269
_reflns_number_total             26372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00591g.txt
_cod_data_source_block           compound
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7053195
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.300143(14) 0.65307(3) 0.66741(2) 0.02950(14) Uani 1 1 d .
N1 N 0.32892(11) 0.7269(3) 0.61486(19) 0.0322(9) Uani 1 1 d .
N2 N 0.25454(12) 0.7584(3) 0.6429(2) 0.0384(10) Uani 1 1 d .
N3 N 0.28079(11) 0.6105(3) 0.74145(18) 0.0292(9) Uani 1 1 d .
N4 N 0.35565(12) 0.5807(3) 0.7137(2) 0.0358(10) Uani 1 1 d .
C1 C 0.36491(17) 0.7074(4) 0.6098(3) 0.0418(13) Uani 1 1 d .
C2 C 0.37107(19) 0.7633(5) 0.5584(3) 0.0526(16) Uani 1 1 d .
H2 H 0.3943 0.7613 0.5448 0.063 Uiso 1 1 calc R
C3 C 0.33676(15) 0.8184(4) 0.5344(2) 0.0357(12) Uani 1 1 d .
H3 H 0.3308 0.8646 0.5006 0.043 Uiso 1 1 calc R
C4 C 0.31201(16) 0.7941(4) 0.5687(2) 0.0387(12) Uani 1 1 d .
C5 C 0.27075(17) 0.8398(4) 0.5580(3) 0.0380(12) Uani 1 1 d .
C6 C 0.24554(17) 0.8213(3) 0.5940(3) 0.0361(12) Uani 1 1 d .
C7 C 0.2081(2) 0.8715(4) 0.5855(3) 0.0577(17) Uani 1 1 d .
H7 H 0.1952 0.9192 0.5538 0.069 Uiso 1 1 calc R
C8 C 0.1950(2) 0.8383(4) 0.6305(3) 0.0554(17) Uani 1 1 d .
H8 H 0.1706 0.8591 0.6371 0.066 Uiso 1 1 calc R
C9 C 0.22310(17) 0.7660(4) 0.6680(3) 0.0453(14) Uani 1 1 d .
C10 C 0.21971(15) 0.7160(4) 0.7206(3) 0.0379(12) Uani 1 1 d .
C11 C 0.24792(14) 0.6430(5) 0.7555(2) 0.0389(12) Uani 1 1 d .
C12 C 0.24493(18) 0.5954(5) 0.8105(3) 0.0539(16) Uani 1 1 d .
H12 H 0.2240 0.6039 0.8287 0.065 Uiso 1 1 calc R
C13 C 0.27804(16) 0.5354(4) 0.8319(3) 0.0459(14) Uani 1 1 d .
H13 H 0.2856 0.4965 0.8701 0.055 Uiso 1 1 calc R
C14 C 0.29975(15) 0.5399(4) 0.7877(2) 0.0412(13) Uani 1 1 d .
C15 C 0.33634(15) 0.4924(4) 0.7950(3) 0.0395(13) Uani 1 1 d .
C16 C 0.36327(15) 0.5144(3) 0.7616(2) 0.0350(11) Uani 1 1 d .
C17 C 0.40433(16) 0.4689(4) 0.7758(3) 0.0455(13) Uani 1 1 d .
H17 H 0.4167 0.4190 0.8059 0.055 Uiso 1 1 calc R
C18 C 0.42042(16) 0.5144(4) 0.7361(2) 0.0457(14) Uani 1 1 d .
H18 H 0.4474 0.5034 0.7348 0.055 Uiso 1 1 calc R
C19 C 0.39056(16) 0.5811(4) 0.6968(3) 0.0405(13) Uani 1 1 d .
C20 C 0.39669(15) 0.6413(5) 0.6485(2) 0.0429(12) Uani 1 1 d .
C21 C 0.25679(19) 0.9112(4) 0.5043(3) 0.0375(13) Uani 1 1 d .
C22 C 0.26253(19) 1.0108(4) 0.5209(3) 0.0537(16) Uani 1 1 d .
H22 H 0.2760 1.0321 0.5652 0.064 Uiso 1 1 calc R
H24 H 0.2083 0.9400 0.3470 0.064 Uiso 1 1 d R
H23 H 0.2511 1.1367 0.4806 0.064 Uiso 1 1 d R
C23 C 0.24766(17) 1.0703(3) 0.4699(2) 0.0372(12) Uani 1 1 d .
N5 N 0.22803(12) 1.0502(3) 0.40721(19) 0.0320(9) Uani 1 1 d .
C24 C 0.22236(18) 0.9574(4) 0.3920(3) 0.0386(13) Uani 1 1 d .
C25 C 0.23732(18) 0.8869(4) 0.4404(3) 0.0439(14) Uani 1 1 d .
H25 H 0.2337 0.8224 0.4281 0.053 Uiso 1 1 calc R
C26 C 0.18283(18) 0.7366(4) 0.7384(3) 0.0470(14) Uani 1 1 d .
C27 C 0.1508(2) 0.6768(7) 0.7254(6) 0.139(5) Uani 1 1 d .
H27 H 0.1509 0.6215 0.7009 0.166 Uiso 1 1 calc R
C28 C 0.1160(3) 0.6907(12) 0.7461(5) 0.145 Uani 1 1 d .
H28 H 0.0956 0.6426 0.7401 0.174 Uiso 1 1 calc R
C29 C 0.1133(3) 0.7684(8) 0.7726(5) 0.105(3) Uani 1 1 d .
C30 C 0.1450(2) 0.8353(6) 0.7867(3) 0.080(3) Uani 1 1 d .
H30 H 0.1432 0.8914 0.8091 0.096 Uiso 1 1 calc R
C31 C 0.17959(19) 0.8219(6) 0.7686(3) 0.069(2) Uani 1 1 d .
H31 H 0.2004 0.8694 0.7766 0.083 Uiso 1 1 calc R
O1 O 0.0769(2) 0.7889(5) 0.7801(6) 0.175 Uani 1 1 d .
C32 C 0.0700(5) 0.8741(13) 0.8156(11) 0.307(8) Uani 1 1 d D
H32 H 0.0892 0.9280 0.8172 0.368 Uiso 1 1 calc R
C33 C 0.0272(4) 0.9003(12) 0.7963(10) 0.307(8) Uani 1 1 d D
H33A H 0.0224 0.9621 0.7736 0.368 Uiso 1 1 calc R
H33B H 0.0200 0.9064 0.8360 0.368 Uiso 1 1 calc R
C34 C -0.0005(4) 0.8270(13) 0.7506(10) 0.307(8) Uani 1 1 d D
H34A H -0.0301 0.8458 0.7369 0.460 Uiso 0.50 1 calc PR
H34B H 0.0038 0.7663 0.7736 0.460 Uiso 0.50 1 calc PR
H34C H 0.0067 0.8212 0.7115 0.460 Uiso 0.50 1 calc PR
H34D H 0.0171 0.7764 0.7444 0.460 Uiso 0.50 1 calc PR
H34E H -0.0169 0.8559 0.7078 0.460 Uiso 0.50 1 calc PR
H34F H -0.0197 0.8010 0.7699 0.460 Uiso 0.50 1 calc PR
C35 C 0.0865(5) 0.8099(13) 0.8769(10) 0.307(8) Uani 1 1 d D
H35A H 0.1163 0.7957 0.8876 0.460 Uiso 0.50 1 calc PR
H35B H 0.0703 0.7511 0.8677 0.460 Uiso 0.50 1 calc PR
H35C H 0.0834 0.8420 0.9145 0.460 Uiso 0.50 1 calc PR
H35D H 0.0637 0.7969 0.8923 0.460 Uiso 0.50 1 calc PR
H35E H 0.1097 0.8414 0.9122 0.460 Uiso 0.50 1 calc PR
H35F H 0.0966 0.7505 0.8654 0.460 Uiso 0.50 1 calc PR
C36 C 0.34826(15) 0.4144(5) 0.8462(3) 0.0462(15) Uani 1 1 d .
C37 C 0.32294(17) 0.3440(4) 0.8397(3) 0.0424(13) Uani 1 1 d .
H37 H 0.2976 0.3397 0.8016 0.051 Uiso 1 1 calc R
C38 C 0.3332(2) 0.2706(4) 0.8911(3) 0.0560(16) Uani 1 1 d .
H38 H 0.3147 0.2185 0.8852 0.067 Uiso 1 1 calc R
N6 N 0.36681(17) 0.2758(4) 0.9439(3) 0.0641(15) Uani 1 1 d .
C39 C 0.39372(19) 0.3536(5) 0.9497(3) 0.0560(16) Uani 1 1 d .
H39 H 0.4191 0.3589 0.9877 0.067 Uiso 1 1 calc R
C40 C 0.38438(17) 0.4190(5) 0.9034(3) 0.0526(16) Uani 1 1 d .
H40 H 0.4030 0.4709 0.9095 0.063 Uiso 1 1 calc R
C41 C 0.43563(18) 0.6394(5) 0.6395(2) 0.0590(17) Uani 1 1 d .
C42 C 0.4503(3) 0.5631(5) 0.6173(5) 0.103(3) Uani 1 1 d .
H42 H 0.4343 0.5066 0.6063 0.124 Uiso 1 1 calc R
C43 C 0.4933(2) 0.5701(5) 0.6105(3) 0.071(2) Uani 1 1 d .
H43 H 0.5063 0.5166 0.6001 0.085 Uiso 1 1 calc R
C44 C 0.51105(19) 0.6529(5) 0.6197(3) 0.0710(17) Uani 1 1 d .
C45 C 0.4979(2) 0.7314(5) 0.6417(4) 0.0712(18) Uani 1 1 d .
H45 H 0.5142 0.7874 0.6500 0.085 Uiso 1 1 calc R
C46 C 0.46077(19) 0.7293(6) 0.6522(3) 0.0701(18) Uani 1 1 d .
H46 H 0.4511 0.7839 0.6673 0.084 Uiso 1 1 calc R
O2 O 0.54876(14) 0.6672(3) 0.6072(3) 0.0870(14) Uani 1 1 d .
C47 C 0.5729(2) 0.5875(6) 0.6033(5) 0.1014(14) Uani 1 1 d D
H47 H 0.5536 0.5405 0.5723 0.122 Uiso 1 1 calc R
C48 C 0.6011(2) 0.6284(5) 0.5712(5) 0.1014(14) Uani 1 1 d D
H48A H 0.6181 0.6798 0.5995 0.122 Uiso 1 1 calc R
H48B H 0.5833 0.6563 0.5281 0.122 Uiso 1 1 calc R
C49 C 0.6314(2) 0.5551(6) 0.5598(5) 0.1014(14) Uani 1 1 d D
H49A H 0.6560 0.5464 0.6009 0.152 Uiso 1 1 calc R
H49B H 0.6405 0.5778 0.5250 0.152 Uiso 1 1 calc R
H49C H 0.6166 0.4949 0.5462 0.152 Uiso 1 1 calc R
C50 C 0.5944(2) 0.5416(6) 0.6689(4) 0.1014(14) Uani 1 1 d D
H50A H 0.6142 0.5861 0.6994 0.152 Uiso 1 1 calc R
H50B H 0.6097 0.4858 0.6638 0.152 Uiso 1 1 calc R
H50C H 0.5733 0.5228 0.6867 0.152 Uiso 1 1 calc R
Zn2 Zn 0.702328(14) 0.64859(3) 0.83170(2) 0.02667(13) Uani 1 1 d .
N7 N 0.67247(11) 0.5774(3) 0.88415(18) 0.0291(9) Uani 1 1 d .
N8 N 0.74403(12) 0.5381(3) 0.85185(17) 0.0324(9) Uani 1 1 d .
N9 N 0.72181(12) 0.6884(3) 0.75717(19) 0.0345(10) Uani 1 1 d .
N10 N 0.64772(12) 0.7285(3) 0.78490(18) 0.0299(9) Uani 1 1 d .
C51 C 0.63402(14) 0.6050(4) 0.8905(2) 0.0308(11) Uani 1 1 d .
C52 C 0.62795(14) 0.5470(4) 0.9390(2) 0.0357(12) Uani 1 1 d .
H52 H 0.6043 0.5503 0.9513 0.043 Uiso 1 1 calc R
C53 C 0.65948(19) 0.4884(4) 0.9645(3) 0.0499(15) Uani 1 1 d .
H53 H 0.6631 0.4436 0.9985 0.060 Uiso 1 1 calc R
C54 C 0.68940(14) 0.5062(3) 0.9287(2) 0.0299(11) Uani 1 1 d .
C55 C 0.72390(16) 0.4591(4) 0.9369(2) 0.0314(11) Uani 1 1 d .
C56 C 0.74957(17) 0.4693(4) 0.9002(3) 0.0361(12) Uani 1 1 d .
C57 C 0.78602(18) 0.4131(4) 0.9057(3) 0.0521(15) Uani 1 1 d .
H57 H 0.7973 0.3628 0.9359 0.063 Uiso 1 1 calc R
C58 C 0.8012(2) 0.4437(5) 0.8612(3) 0.0629(19) Uani 1 1 d .
H58 H 0.8245 0.4186 0.8532 0.075 Uiso 1 1 calc R
C59 C 0.77472(16) 0.5237(4) 0.8272(3) 0.0396(12) Uani 1 1 d .
C60 C 0.77969(16) 0.5749(4) 0.7763(2) 0.0431(14) Uani 1 1 d .
C61 C 0.75374(13) 0.6490(4) 0.7428(2) 0.0306(10) Uani 1 1 d .
C62 C 0.75595(16) 0.6953(4) 0.6849(2) 0.0407(12) Uani 1 1 d .
H62 H 0.7751 0.6807 0.6644 0.049 Uiso 1 1 calc R
C63 C 0.72598(16) 0.7627(4) 0.6656(3) 0.0400(12) Uani 1 1 d .
H63 H 0.7205 0.8054 0.6298 0.048 Uiso 1 1 calc R
C64 C 0.70376(14) 0.7568(3) 0.7105(2) 0.0275(10) Uani 1 1 d .
C65 C 0.66830(15) 0.8118(3) 0.7032(2) 0.0290(11) Uani 1 1 d .
C66 C 0.64218(14) 0.7993(3) 0.7388(2) 0.0294(11) Uani 1 1 d .
C67 C 0.60673(15) 0.8537(4) 0.7336(3) 0.0382(12) Uani 1 1 d .
H67 H 0.5967 0.9076 0.7064 0.046 Uiso 1 1 calc R
C68 C 0.58960(16) 0.8160(4) 0.7737(3) 0.0461(14) Uani 1 1 d .
H68 H 0.5653 0.8384 0.7798 0.055 Uiso 1 1 calc R
C69 C 0.61487(14) 0.7343(4) 0.8066(2) 0.0323(11) Uani 1 1 d .
C70 C 0.60846(13) 0.6778(3) 0.8526(2) 0.0306(12) Uani 1 1 d .
C71 C 0.73926(16) 0.3802(4) 0.9890(2) 0.0350(13) Uani 1 1 d .
C72 C 0.75824(17) 0.4091(4) 1.0570(2) 0.0384(13) Uani 1 1 d .
H72 H 0.7622 0.4738 1.0688 0.046 Uiso 1 1 calc R
C73 C 0.77033(17) 0.3403(4) 1.1037(3) 0.0392(13) Uani 1 1 d .
H73 H 0.7822 0.3595 1.1487 0.047 Uiso 1 1 calc R
N11 N 0.76699(12) 0.2497(3) 1.09173(19) 0.0340(10) Uani 1 1 d .
C74 C 0.74943(18) 0.2219(4) 1.0274(3) 0.0475(14) Uani 1 1 d .
H74 H 0.7470 0.1568 1.0164 0.057 Uiso 1 1 calc R
C75 C 0.73486(18) 0.2905(4) 0.9774(3) 0.0476(15) Uani 1 1 d .
H75 H 0.7211 0.2701 0.9329 0.057 Uiso 1 1 calc R
C76 C 0.81517(16) 0.5507(4) 0.7554(3) 0.0432(13) Uani 1 1 d .
C77 C 0.8467(2) 0.6160(5) 0.7636(3) 0.0609(17) Uani 1 1 d .
H77 H 0.8441 0.6770 0.7796 0.073 Uiso 1 1 calc R
C78 C 0.8822(2) 0.5958(5) 0.7494(4) 0.076(2) Uani 1 1 d .
H78 H 0.9053 0.6382 0.7595 0.091 Uiso 1 1 calc R
C79 C 0.8812(2) 0.5042(5) 0.7177(4) 0.078(2) Uani 1 1 d .
C80 C 0.8492(2) 0.4437(5) 0.7055(3) 0.0613(17) Uani 1 1 d .
H80 H 0.8488 0.3856 0.6838 0.074 Uiso 1 1 calc R
C81 C 0.81672(18) 0.4680(5) 0.7255(3) 0.0503(14) Uani 1 1 d .
H81 H 0.7944 0.4243 0.7179 0.060 Uiso 1 1 calc R
O3 O 0.9124(2) 0.4719(5) 0.6963(4) 0.145(3) Uani 1 1 d .
C82 C 0.9429(4) 0.5369(15) 0.6952(7) 0.223(4) Uani 1 1 d D
H82 H 0.9350 0.6032 0.7011 0.268 Uiso 1 1 calc R
C83 C 0.9832(4) 0.5033(15) 0.7539(7) 0.223(4) Uani 1 1 d D
H83A H 0.9843 0.5340 0.7951 0.268 Uiso 1 1 calc R
H83B H 0.9815 0.4344 0.7595 0.268 Uiso 1 1 calc R
C84 C 1.0230(4) 0.5252(15) 0.7437(8) 0.223(4) Uani 1 1 d D
H84A H 1.0470 0.4967 0.7793 0.335 Uiso 0.50 1 calc PR
H84B H 1.0268 0.5936 0.7440 0.335 Uiso 0.50 1 calc PR
H84C H 1.0212 0.4996 0.7010 0.335 Uiso 0.50 1 calc PR
H84D H 1.0163 0.5633 0.7036 0.335 Uiso 0.50 1 calc PR
H84E H 1.0365 0.4663 0.7389 0.335 Uiso 0.50 1 calc PR
H84F H 1.0421 0.5604 0.7818 0.335 Uiso 0.50 1 calc PR
C85 C 0.9484(4) 0.5214(14) 0.6252(6) 0.223(4) Uani 1 1 d D
H85A H 0.9233 0.5443 0.5889 0.335 Uiso 0.50 1 calc PR
H85B H 0.9523 0.4542 0.6189 0.335 Uiso 0.50 1 calc PR
H85C H 0.9732 0.5565 0.6256 0.335 Uiso 0.50 1 calc PR
H85D H 0.9759 0.4924 0.6334 0.335 Uiso 0.50 1 calc PR
H85E H 0.9468 0.5824 0.6034 0.335 Uiso 0.50 1 calc PR
H85F H 0.9260 0.4802 0.5966 0.335 Uiso 0.50 1 calc PR
C86 C 0.65644(16) 0.8864(3) 0.6534(2) 0.0329(11) Uani 1 1 d .
C87 C 0.68498(17) 0.9612(3) 0.6535(3) 0.0372(12) Uani 1 1 d .
H87 H 0.7119 0.9656 0.6885 0.045 Uiso 1 1 calc R
C88 C 0.67356(19) 1.0240(4) 0.6048(3) 0.0506(14) Uani 1 1 d .
H88 H 0.6938 1.0696 0.6045 0.061 Uiso 1 1 calc R
N12 N 0.63476(19) 1.0270(4) 0.5553(2) 0.0605(15) Uani 1 1 d .
C89 C 0.60792(19) 0.9628(5) 0.5540(3) 0.0558(16) Uani 1 1 d .
H89 H 0.5808 0.9650 0.5194 0.067 Uiso 1 1 calc R
C90 C 0.61657(17) 0.8874(4) 0.6021(3) 0.0465(14) Uani 1 1 d .
H90 H 0.5961 0.8406 0.5989 0.056 Uiso 1 1 calc R
C91 C 0.56882(14) 0.7014(4) 0.8676(2) 0.0355(11) Uani 1 1 d .
C92 C 0.57130(17) 0.7432(6) 0.9249(3) 0.077(2) Uani 1 1 d .
H92 H 0.5982 0.7548 0.9585 0.093 Uiso 1 1 calc R
C93 C 0.53564(18) 0.7694(5) 0.9357(3) 0.0643(17) Uani 1 1 d .
H93 H 0.5379 0.8013 0.9751 0.077 Uiso 1 1 calc R
C94 C 0.49805(18) 0.7490(5) 0.8897(3) 0.0586(17) Uani 1 1 d .
C95 C 0.49409(18) 0.7080(6) 0.8322(3) 0.084(2) Uani 1 1 d .
H95 H 0.4670 0.6975 0.7987 0.100 Uiso 1 1 calc R
O4 O 0.46322(12) 0.7722(4) 0.9042(2) 0.0745(13) Uani 1 1 d .
C96 C 0.53102(17) 0.6809(5) 0.8224(3) 0.0613(16) Uani 1 1 d .
H96 H 0.5288 0.6478 0.7835 0.074 Uiso 1 1 calc R
C97 C 0.4314(4) 0.8299(7) 0.8597(5) 0.1357(18) Uani 1 1 d D
H97 H 0.4391 0.8486 0.8216 0.163 Uiso 1 1 calc R
C98 C 0.3983(3) 0.7486(7) 0.8389(5) 0.1357(18) Uani 1 1 d D
H98A H 0.3741 0.7674 0.7985 0.163 Uiso 1 1 calc R
H98B H 0.4111 0.6917 0.8283 0.163 Uiso 1 1 calc R
C99 C 0.3821(3) 0.7248(7) 0.8947(5) 0.1357(18) Uani 1 1 d D
H99A H 0.3613 0.6738 0.8800 0.204 Uiso 0.50 1 calc PR
H99B H 0.3689 0.7807 0.9048 0.204 Uiso 0.50 1 calc PR
H99C H 0.4058 0.7048 0.9345 0.204 Uiso 0.50 1 calc PR
H99D H 0.3960 0.7658 0.9329 0.204 Uiso 0.50 1 calc PR
H99E H 0.3885 0.6588 0.9080 0.204 Uiso 0.50 1 calc PR
H99F H 0.3516 0.7347 0.8784 0.204 Uiso 0.50 1 calc PR
C100 C 0.4153(4) 0.9110(6) 0.8838(5) 0.1357(18) Uani 1 1 d D
H10A H 0.4363 0.9616 0.8959 0.204 Uiso 0.50 1 calc PR
H10B H 0.4096 0.8926 0.9228 0.204 Uiso 0.50 1 calc PR
H10C H 0.3892 0.9332 0.8491 0.204 Uiso 0.50 1 calc PR
H10D H 0.3871 0.8966 0.8826 0.204 Uiso 0.50 1 calc PR
H10E H 0.4139 0.9657 0.8557 0.204 Uiso 0.50 1 calc PR
H10F H 0.4342 0.9250 0.9294 0.204 Uiso 0.50 1 calc PR
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'
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_3
N4 Zn1 N3 88.99(15) .
N4 Zn1 N1 88.71(16) .
N3 Zn1 N1 162.21(16) .
N4 Zn1 N2 161.60(17) .
N3 Zn1 N2 88.68(15) .
N1 Zn1 N2 87.96(16) .
N4 Zn1 N5 95.75(16) 4_546
N3 Zn1 N5 102.27(16) 4_546
N1 Zn1 N5 95.50(15) 4_546
N2 Zn1 N5 102.58(15) 4_546
C1 N1 C4 103.7(4) .
C1 N1 Zn1 127.3(4) .
C4 N1 Zn1 127.9(3) .
C6 N2 C9 106.7(4) .
C6 N2 Zn1 127.5(3) .
C9 N2 Zn1 125.1(3) .
C11 N3 C14 106.2(4) .
C11 N3 Zn1 128.5(3) .
C14 N3 Zn1 125.4(3) .
C16 N4 C19 106.1(4) .
C16 N4 Zn1 126.5(3) .
C19 N4 Zn1 126.9(3) .
N1 C1 C20 127.8(5) .
N1 C1 C2 111.7(5) .
C20 C1 C2 120.5(5) .
C3 C2 C1 104.8(5) .
C3 C2 H2 127.6 .
C1 C2 H2 127.6 .
C2 C3 C4 105.8(5) .
C2 C3 H3 127.1 .
C4 C3 H3 127.1 .
N1 C4 C3 114.0(4) .
N1 C4 C5 122.5(4) .
C3 C4 C5 123.5(5) .
C6 C5 C21 119.4(5) .
C6 C5 C4 125.7(5) .
C21 C5 C4 114.9(4) .
N2 C6 C5 124.9(5) .
N2 C6 C7 111.3(5) .
C5 C6 C7 123.7(5) .
C8 C7 C6 105.9(5) .
C8 C7 H7 127.1 .
C6 C7 H7 127.1 .
C7 C8 C9 109.6(5) .
C7 C8 H8 125.2 .
C9 C8 H8 125.2 .
N2 C9 C10 127.5(5) .
N2 C9 C8 106.6(5) .
C10 C9 C8 125.9(5) .
C9 C10 C11 124.0(5) .
C9 C10 C26 117.5(5) .
C11 C10 C26 118.4(4) .
N3 C11 C12 111.4(5) .
N3 C11 C10 125.4(4) .
C12 C11 C10 123.1(5) .
C13 C12 C11 105.7(5) .
C13 C12 H12 127.2 .
C11 C12 H12 127.2 .
C12 C13 C14 108.9(5) .
C12 C13 H13 125.5 .
C14 C13 H13 125.5 .
C15 C14 N3 125.9(4) .
C15 C14 C13 125.9(5) .
N3 C14 C13 107.6(4) .
C14 C15 C16 125.3(5) .
C14 C15 C36 114.8(4) .
C16 C15 C36 119.8(4) .
N4 C16 C15 125.4(4) .
N4 C16 C17 110.8(4) .
C15 C16 C17 123.8(5) .
C18 C17 C16 104.3(5) .
C18 C17 H17 127.9 .
C16 C17 H17 127.9 .
C17 C18 C19 109.2(5) .
C17 C18 H18 125.4 .
C19 C18 H18 125.4 .
N4 C19 C18 109.6(4) .
N4 C19 C20 125.8(5) .
C18 C19 C20 124.6(5) .
C41 C20 C19 119.9(5) .
C41 C20 C1 118.1(5) .
C19 C20 C1 121.9(4) .
C25 C21 C22 118.4(6) .
C25 C21 C5 122.0(5) .
C22 C21 C5 119.6(5) .
C23 C22 C21 115.8(5) .
C23 C22 H22 122.1 .
C21 C22 H22 122.1 .
N5 C23 C22 128.1(5) .
N5 C23 H23 115.7 .
C22 C23 H23 116.3 .
C23 N5 C24 116.0(4) .
C23 N5 Zn1 123.8(3) 4_556
C24 N5 Zn1 119.9(3) 4_556
N5 C24 C25 122.1(5) .
N5 C24 H24 118.4 .
C25 C24 H24 119.5 .
C21 C25 C24 119.7(5) .
C21 C25 H25 120.1 .
C24 C25 H25 120.1 .
C27 C26 C31 116.4(6) .
C27 C26 C10 122.2(6) .
C31 C26 C10 121.4(6) .
C26 C27 C28 124.1(9) .
C26 C27 H27 118.0 .
C28 C27 H27 118.0 .
C29 C28 C27 118.4(11) .
C29 C28 H28 120.8 .
C27 C28 H28 120.8 .
C28 C29 O1 118.4(10) .
C28 C29 C30 120.6(8) .
O1 C29 C30 120.6(8) .
C29 C30 C31 121.5(6) .
C29 C30 H30 119.3 .
C31 C30 H30 119.3 .
C30 C31 C26 118.6(7) .
C30 C31 H31 120.7 .
C26 C31 H31 120.7 .
C29 O1 C32 124.8(10) .
C33 C32 O1 114.1(15) .
C33 C32 C35 114.2(14) .
O1 C32 C35 84.0(12) .
C33 C32 H32 113.8 .
O1 C32 H32 113.8 .
C35 C32 H32 113.8 .
C32 C33 C34 109.7(13) .
C32 C33 H33A 109.7 .
C34 C33 H33A 109.7 .
C32 C33 H33B 109.7 .
C34 C33 H33B 109.7 .
H33A C33 H33B 108.2 .
C33 C34 H34A 109.5 .
C33 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C33 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C33 C34 H34D 109.5 .
H34A C34 H34D 141.1 .
H34B C34 H34D 56.3 .
H34C C34 H34D 56.3 .
C33 C34 H34E 109.5 .
H34A C34 H34E 56.3 .
H34B C34 H34E 141.1 .
H34C C34 H34E 56.3 .
H34D C34 H34E 109.5 .
C33 C34 H34F 109.5 .
H34A C34 H34F 56.3 .
H34B C34 H34F 56.3 .
H34C C34 H34F 141.1 .
H34D C34 H34F 109.5 .
H34E C34 H34F 109.5 .
C32 C35 H35A 109.5 .
C32 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
C32 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
C32 C35 H35D 109.5 .
H35A C35 H35D 141.1 .
H35B C35 H35D 56.3 .
H35C C35 H35D 56.3 .
C32 C35 H35E 109.5 .
H35A C35 H35E 56.3 .
H35B C35 H35E 141.1 .
H35C C35 H35E 56.3 .
H35D C35 H35E 109.5 .
C32 C35 H35F 109.5 .
H35A C35 H35F 56.3 .
H35B C35 H35F 56.3 .
H35C C35 H35F 141.1 .
H35D C35 H35F 109.5 .
H35E C35 H35F 109.5 .
C37 C36 C40 117.8(6) .
C37 C36 C15 120.1(5) .
C40 C36 C15 121.9(6) .
C36 C37 C38 120.4(5) .
C36 C37 H37 119.8 .
C38 C37 H37 119.8 .
N6 C38 C37 121.1(6) .
N6 C38 H38 119.5 .
C37 C38 H38 119.5 .
C38 N6 C39 117.2(5) .
C40 C39 N6 121.4(6) .
C40 C39 H39 119.3 .
N6 C39 H39 119.3 .
C39 C40 C36 122.1(6) .
C39 C40 H40 119.0 .
C36 C40 H40 119.0 .
C42 C41 C20 124.0(7) .
C42 C41 C46 118.5(6) .
C20 C41 C46 117.4(6) .
C41 C42 C43 118.8(7) .
C41 C42 H42 120.6 .
C43 C42 H42 120.6 .
C44 C43 C42 116.8(6) .
C44 C43 H43 121.6 .
C42 C43 H43 121.6 .
C43 C44 C45 126.5(6) .
C43 C44 O2 120.0(6) .
C45 C44 O2 113.5(6) .
C44 C45 C46 119.7(7) .
C44 C45 H45 120.1 .
C46 C45 H45 120.1 .
C45 C46 C41 119.3(6) .
C45 C46 H46 120.4 .
C41 C46 H46 120.4 .
C47 O2 C44 119.1(5) .
O2 C47 C50 112.0(7) .
O2 C47 C48 102.3(6) .
C50 C47 C48 116.5(7) .
O2 C47 H47 108.6 .
C50 C47 H47 108.6 .
C48 C47 H47 108.6 .
C47 C48 C49 113.7(6) .
C47 C48 H48A 108.8 .
C49 C48 H48A 108.8 .
C47 C48 H48B 108.8 .
C49 C48 H48B 108.8 .
H48A C48 H48B 107.7 .
C48 C49 H49A 109.5 .
C48 C49 H49B 109.5 .
H49A C49 H49B 109.5 .
C48 C49 H49C 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
C47 C50 H50A 109.5 .
C47 C50 H50B 109.5 .
H50A C50 H50B 109.5 .
C47 C50 H50C 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
N8 Zn2 N9 88.26(15) .
N8 Zn2 N7 87.70(15) .
N9 Zn2 N7 161.80(16) .
N8 Zn2 N10 159.86(15) .
N9 Zn2 N10 87.99(15) .
N7 Zn2 N10 89.72(14) .
N8 Zn2 N11 104.35(15) 4_657
N9 Zn2 N11 102.83(15) 4_657
N7 Zn2 N11 95.37(15) 4_657
N10 Zn2 N11 95.77(15) 4_657
C54 N7 C51 106.9(4) .
C54 N7 Zn2 126.0(3) .
C51 N7 Zn2 126.0(3) .
C59 N8 C56 106.9(4) .
C59 N8 Zn2 127.4(3) .
C56 N8 Zn2 125.3(3) .
C61 N9 C64 107.0(4) .
C61 N9 Zn2 126.7(3) .
C64 N9 Zn2 126.2(3) .
C69 N10 C66 107.6(4) .
C69 N10 Zn2 124.1(3) .
C66 N10 Zn2 126.7(3) .
C70 C51 C52 129.2(4) .
C70 C51 N7 122.4(4) .
C52 C51 N7 108.4(4) .
C53 C52 C51 110.7(4) .
C53 C52 H52 124.6 .
C51 C52 H52 124.6 .
C52 C53 C54 106.5(5) .
C52 C53 H53 126.8 .
C54 C53 H53 126.8 .
C55 C54 N7 126.2(4) .
C55 C54 C53 126.3(5) .
N7 C54 C53 107.4(4) .
C54 C55 C56 126.8(5) .
C54 C55 C71 120.6(4) .
C56 C55 C71 112.6(4) .
N8 C56 C55 124.7(5) .
N8 C56 C57 108.1(4) .
C55 C56 C57 127.2(5) .
C58 C57 C56 108.9(5) .
C58 C57 H57 125.5 .
C56 C57 H57 125.5 .
C57 C58 C59 106.4(5) .
C57 C58 H58 126.8 .
C59 C58 H58 126.8 .
N8 C59 C60 125.7(5) .
N8 C59 C58 109.7(4) .
C60 C59 C58 124.6(5) .
C61 C60 C59 124.4(5) .
C61 C60 C76 116.5(5) .
C59 C60 C76 119.1(5) .
N9 C61 C60 126.6(4) .
N9 C61 C62 109.0(5) .
C60 C61 C62 124.3(4) .
C63 C62 C61 107.9(4) .
C63 C62 H62 126.0 .
C61 C62 H62 126.0 .
C62 C63 C64 106.3(4) .
C62 C63 H63 126.9 .
C64 C63 H63 126.9 .
N9 C64 C65 127.2(4) .
N9 C64 C63 109.7(4) .
C65 C64 C63 123.1(4) .
C64 C65 C66 125.2(4) .
C64 C65 C86 118.1(4) .
C66 C65 C86 116.7(4) .
N10 C66 C65 123.7(4) .
N10 C66 C67 109.4(4) .
C65 C66 C67 126.9(4) .
C68 C67 C66 108.0(4) .
C68 C67 H67 126.0 .
C66 C67 H67 126.0 .
C67 C68 C69 108.2(4) .
C67 C68 H68 125.9 .
C69 C68 H68 125.9 .
C70 C69 N10 126.7(4) .
C70 C69 C68 126.4(4) .
N10 C69 C68 106.7(4) .
C69 C70 C51 128.8(4) .
C69 C70 C91 115.4(4) .
C51 C70 C91 115.8(4) .
C75 C71 C72 117.1(5) .
C75 C71 C55 126.1(5) .
C72 C71 C55 116.7(4) .
C73 C72 C71 117.5(5) .
C73 C72 H72 121.3 .
C71 C72 H72 121.3 .
N11 C73 C72 125.2(5) .
N11 C73 H73 117.4 .
C72 C73 H73 117.4 .
C73 N11 C74 117.6(4) .
C73 N11 Zn2 121.3(4) 4_647
C74 N11 Zn2 120.2(3) 4_647
N11 C74 C75 119.2(5) .
N11 C74 H74 120.4 .
C75 C74 H74 120.4 .
C71 C75 C74 123.3(5) .
C71 C75 H75 118.4 .
C74 C75 H75 118.4 .
C81 C76 C77 118.1(5) .
C81 C76 C60 122.2(5) .
C77 C76 C60 119.6(5) .
C76 C77 C78 122.6(6) .
C76 C77 H77 118.7 .
C78 C77 H77 118.7 .
C77 C78 C79 114.9(6) .
C77 C78 H78 122.6 .
C79 C78 H78 122.6 .
C80 C79 O3 113.5(6) .
C80 C79 C78 122.1(5) .
O3 C79 C78 124.4(7) .
C79 C80 C81 118.4(6) .
C79 C80 H80 120.8 .
C81 C80 H80 120.8 .
C76 C81 C80 123.4(6) .
C76 C81 H81 118.3 .
C80 C81 H81 118.3 .
C79 O3 C82 117.4(10) .
O3 C82 C83 102.7(13) .
O3 C82 C85 106.4(13) .
C83 C82 C85 110.2(12) .
O3 C82 H82 112.3 .
C83 C82 H82 112.3 .
C85 C82 H82 112.3 .
C84 C83 C82 112.8(12) .
C84 C83 H83A 109.0 .
C82 C83 H83A 109.0 .
C84 C83 H83B 109.0 .
C82 C83 H83B 109.0 .
H83A C83 H83B 107.8 .
C83 C84 H84A 109.5 .
C83 C84 H84B 109.5 .
H84A C84 H84B 109.5 .
C83 C84 H84C 109.5 .
H84A C84 H84C 109.5 .
H84B C84 H84C 109.5 .
C83 C84 H84D 109.5 .
H84A C84 H84D 141.1 .
H84B C84 H84D 56.3 .
H84C C84 H84D 56.3 .
C83 C84 H84E 109.5 .
H84A C84 H84E 56.3 .
H84B C84 H84E 141.1 .
H84C C84 H84E 56.3 .
H84D C84 H84E 109.5 .
C83 C84 H84F 109.5 .
H84A C84 H84F 56.3 .
H84B C84 H84F 56.3 .
H84C C84 H84F 141.1 .
H84D C84 H84F 109.5 .
H84E C84 H84F 109.5 .
C82 C85 H85A 109.5 .
C82 C85 H85B 109.5 .
H85A C85 H85B 109.5 .
C82 C85 H85C 109.5 .
H85A C85 H85C 109.5 .
H85B C85 H85C 109.5 .
C82 C85 H85D 109.5 .
H85A C85 H85D 141.1 .
H85B C85 H85D 56.3 .
H85C C85 H85D 56.3 .
C82 C85 H85E 109.5 .
H85A C85 H85E 56.3 .
H85B C85 H85E 141.1 .
H85C C85 H85E 56.3 .
H85D C85 H85E 109.5 .
C82 C85 H85F 109.5 .
H85A C85 H85F 56.3 .
H85B C85 H85F 56.3 .
H85C C85 H85F 141.1 .
H85D C85 H85F 109.5 .
H85E C85 H85F 109.5 .
C90 C86 C87 116.7(4) .
C90 C86 C65 121.0(4) .
C87 C86 C65 122.4(5) .
C88 C87 C86 120.0(5) .
C88 C87 H87 120.0 .
C86 C87 H87 120.0 .
C87 C88 N12 124.0(6) .
C87 C88 H88 118.0 .
N12 C88 H88 118.0 .
C89 N12 C88 118.1(5) .
N12 C89 C90 124.0(5) .
N12 C89 H89 118.0 .
C90 C89 H89 118.0 .
C86 C90 C89 117.2(5) .
C86 C90 H90 121.4 .
C89 C90 H90 121.4 .
C96 C91 C92 118.7(5) .
C96 C91 C70 118.8(4) .
C92 C91 C70 122.4(4) .
C91 C92 C93 121.7(5) .
C91 C92 H92 119.2 .
C93 C92 H92 119.2 .
C94 C93 C92 118.6(5) .
C94 C93 H93 120.7 .
C92 C93 H93 120.7 .
C93 C94 C95 121.7(5) .
C93 C94 O4 116.5(5) .
C95 C94 O4 121.8(5) .
C94 C95 C96 118.7(5) .
C94 C95 H95 120.6 .
C96 C95 H95 120.6 .
C94 O4 C97 119.0(6) .
C91 C96 C95 120.4(5) .
C91 C96 H96 119.8 .
C95 C96 H96 119.8 .
O4 C97 C100 120.5(9) .
O4 C97 C98 93.3(8) .
C100 C97 C98 110.6(9) .
O4 C97 H97 110.4 .
C100 C97 H97 110.4 .
C98 C97 H97 110.4 .
C99 C98 C97 111.7(8) .
C99 C98 H98A 109.3 .
C97 C98 H98A 109.3 .
C99 C98 H98B 109.3 .
C97 C98 H98B 109.3 .
H98A C98 H98B 107.9 .
C98 C99 H99A 109.5 .
C98 C99 H99B 109.5 .
H99A C99 H99B 109.5 .
C98 C99 H99C 109.5 .
H99A C99 H99C 109.5 .
H99B C99 H99C 109.5 .
C98 C99 H99D 109.5 .
H99A C99 H99D 141.1 .
H99B C99 H99D 56.3 .
H99C C99 H99D 56.3 .
C98 C99 H99E 109.5 .
H99A C99 H99E 56.3 .
H99B C99 H99E 141.1 .
H99C C99 H99E 56.3 .
H99D C99 H99E 109.5 .
C98 C99 H99F 109.5 .
H99A C99 H99F 56.3 .
H99B C99 H99F 56.3 .
H99C C99 H99F 141.1 .
H99D C99 H99F 109.5 .
H99E C99 H99F 109.5 .
C97 C100 H10A 109.5 .
C97 C100 H10B 109.5 .
H10A C100 H10B 109.5 .
C97 C100 H10C 109.5 .
H10A C100 H10C 109.5 .
H10B C100 H10C 109.5 .
C97 C100 H10D 109.5 .
H10A C100 H10D 141.1 .
H10B C100 H10D 56.3 .
H10C C100 H10D 56.3 .
C97 C100 H10E 109.5 .
H10A C100 H10E 56.3 .
H10B C100 H10E 141.1 .
H10C C100 H10E 56.3 .
H10D C100 H10E 109.5 .
C97 C100 H10F 109.5 .
H10A C100 H10F 56.3 .
H10B C100 H10F 56.3 .
H10C C100 H10F 141.1 .
H10D C100 H10F 109.5 .
H10E C100 H10F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 2.059(4) .
Zn1 N3 2.061(4) .
Zn1 N1 2.063(4) .
Zn1 N2 2.082(4) .
Zn1 N5 2.128(4) 4_546
N1 C1 1.311(6) .
N1 C4 1.349(6) .
N2 C6 1.336(6) .
N2 C9 1.388(6) .
N3 C11 1.358(6) .
N3 C14 1.397(6) .
N4 C16 1.357(6) .
N4 C19 1.383(6) .
C1 C20 1.444(8) .
C1 C2 1.454(7) .
C2 C3 1.343(8) .
C2 H2 0.9500 .
C3 C4 1.374(6) .
C3 H3 0.9500 .
C4 C5 1.493(7) .
C5 C6 1.398(7) .
C5 C21 1.486(8) .
C6 C7 1.417(8) .
C7 C8 1.317(8) .
C7 H7 0.9500 .
C8 C9 1.434(8) .
C8 H8 0.9500 .
C9 C10 1.393(7) .
C10 C11 1.426(8) .
C10 C26 1.488(7) .
C11 C12 1.418(7) .
C12 C13 1.354(8) .
C12 H12 0.9500 .
C13 C14 1.428(7) .
C13 H13 0.9500 .
C14 C15 1.381(7) .
C15 C16 1.414(7) .
C15 C36 1.516(8) .
C16 C17 1.472(7) .
C17 C18 1.358(7) .
C17 H17 0.9500 .
C18 C19 1.419(7) .
C18 H18 0.9500 .
C19 C20 1.434(7) .
C20 C41 1.424(7) .
C21 C25 1.343(8) .
C21 C22 1.453(8) .
C22 C23 1.336(7) .
C22 H22 0.9500 .
C23 N5 1.309(6) .
C23 H23 0.9672 .
N5 C24 1.355(7) .
N5 Zn1 2.128(4) 4_556
C24 C25 1.404(7) .
C24 H24 0.9486 .
C25 H25 0.9500 .
C26 C27 1.331(10) .
C26 C31 1.403(9) .
C27 C28 1.446(11) .
C27 H27 0.9500 .
C28 C29 1.266(16) .
C28 H28 0.9500 .
C29 O1 1.350(9) .
C29 C30 1.388(12) .
C30 C31 1.401(9) .
C30 H30 0.9500 .
C31 H31 0.9500 .
O1 C32 1.504(19) .
C32 C33 1.417(14) .
C32 C35 1.540(17) .
C32 H32 1.0000 .
C33 C34 1.504(15) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C34 H34D 0.9800 .
C34 H34E 0.9800 .
C34 H34F 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C35 H35D 0.9800 .
C35 H35E 0.9800 .
C35 H35F 0.9800 .
C36 C37 1.297(8) .
C36 C40 1.388(8) .
C37 C38 1.473(8) .
C37 H37 0.9500 .
C38 N6 1.285(8) .
C38 H38 0.9500 .
N6 C39 1.415(8) .
C39 C40 1.319(8) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C42 1.357(9) .
C41 C46 1.506(10) .
C42 C43 1.545(10) .
C42 H42 0.9500 .
C43 C44 1.303(9) .
C43 H43 0.9500 .
C44 C45 1.359(9) .
C44 O2 1.435(7) .
C45 C46 1.377(8) .
C45 H45 0.9500 .
C46 H46 0.9500 .
O2 C47 1.424(8) .
C47 C50 1.490(10) .
C47 C48 1.512(9) .
C47 H47 1.0000 .
C48 C49 1.556(9) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
Zn2 N8 2.055(4) .
Zn2 N9 2.062(4) .
Zn2 N7 2.069(4) .
Zn2 N10 2.095(4) .
Zn2 N11 2.152(4) 4_657
N7 C54 1.370(6) .
N7 C51 1.433(6) .
N8 C59 1.369(6) .
N8 C56 1.398(6) .
N9 C61 1.369(6) .
N9 C64 1.374(6) .
N10 C69 1.381(6) .
N10 C66 1.384(6) .
C51 C70 1.403(6) .
C51 C52 1.420(7) .
C52 C53 1.310(7) .
C52 H52 0.9500 .
C53 C54 1.531(7) .
C53 H53 0.9500 .
C54 C55 1.311(7) .
C55 C56 1.406(7) .
C55 C71 1.541(7) .
C56 C57 1.450(7) .
C57 C58 1.339(8) .
C57 H57 0.9500 .
C58 C59 1.467(8) .
C58 H58 0.9500 .
C59 C60 1.394(7) .
C60 C61 1.392(8) .
C60 C76 1.494(7) .
C61 C62 1.454(7) .
C62 C63 1.350(7) .
C62 H62 0.9500 .
C63 C64 1.457(7) .
C63 H63 0.9500 .
C64 C65 1.403(6) .
C65 C66 1.405(6) .
C65 C86 1.461(6) .
C66 C67 1.408(7) .
C67 C68 1.340(7) .
C67 H67 0.9500 .
C68 C69 1.462(7) .
C68 H68 0.9500 .
C69 C70 1.368(6) .
C70 C91 1.553(6) .
C71 C75 1.295(8) .
C71 C72 1.437(7) .
C72 C73 1.359(8) .
C72 H72 0.9500 .
C73 N11 1.309(7) .
C73 H73 0.9500 .
N11 C74 1.361(7) .
N11 Zn2 2.152(4) 4_647
C74 C75 1.407(7) .
C74 H74 0.9500 .
C75 H75 0.9500 .
C76 C81 1.354(8) .
C76 C77 1.383(8) .
C77 C78 1.399(8) .
C77 H77 0.9500 .
C78 C79 1.469(9) .
C78 H78 0.9500 .
C79 C80 1.338(9) .
C79 O3 1.400(8) .
C80 C81 1.388(8) .
C80 H80 0.9500 .
C81 H81 0.9500 .
O3 C82 1.399(17) .
C82 C83 1.562(14) .
C82 C85 1.630(14) .
C82 H82 1.0000 .
C83 C84 1.497(14) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C84 H84D 0.9800 .
C84 H84E 0.9800 .
C84 H84F 0.9800 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C85 H85D 0.9800 .
C85 H85E 0.9800 .
C85 H85F 0.9800 .
C86 C90 1.401(7) .
C86 C87 1.445(7) .
C87 C88 1.329(7) .
C87 H87 0.9500 .
C88 N12 1.360(8) .
C88 H88 0.9500 .
N12 C89 1.289(8) .
C89 C90 1.449(8) .
C89 H89 0.9500 .
C90 H90 0.9500 .
C91 C96 1.329(7) .
C91 C92 1.361(8) .
C92 C93 1.383(7) .
C92 H92 0.9500 .
C93 C94 1.331(8) .
C93 H93 0.9500 .
C94 C95 1.345(8) .
C94 O4 1.389(6) .
C95 C96 1.416(8) .
C95 H95 0.9500 .
O4 C97 1.414(11) .
C96 H96 0.9500 .
C97 C100 1.460(11) .
C97 C98 1.562(12) .
C97 H97 1.0000 .
C98 C99 1.559(11) .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C99 H99D 0.9800 .
C99 H99E 0.9800 .
C99 H99F 0.9800 .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
C100 H10D 0.9800 .
C100 H10E 0.9800 .
C100 H10F 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.338 0.000 570 147 ' '
2 0.500 0.162 0.000 570 147 ' '
3 0.500 0.218 0.500 577 139 ' '
4 0.189 0.185 0.045 18 2 ' '
5 0.811 0.185 0.955 18 2 ' '
6 0.000 0.718 0.500 577 139 ' '
7 0.311 0.685 0.955 18 2 ' '
8 0.689 0.685 0.045 18 2 ' '
