#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/53/7035340.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_7035340
loop_
_publ_author_name
'Fang, Xianshi'
'Han, Zhen'
'Xu, Chenglong'
'Li, Xiaohong'
'Wang, Yong'
'Hu, Chuanjiang'
_publ_section_title
;
 Discrimination between alkyl and aryl substituents of chiral monoamines
 by m-phthalic diamide-linked zinc bisporphyrinates.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12511
_journal_page_last               12515
_journal_paper_doi               10.1039/c5dt01767j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C200 H136 N20 O4 Zn4'
_chemical_formula_sum            'C200 H136 N20 O4 Zn4'
_chemical_formula_weight         3144.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-10 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.566(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.160(3)
_cell_length_b                   19.409(2)
_cell_length_c                   32.877(4)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      28.2570
_cell_measurement_theta_min      2.1932
_cell_volume                     19329(4)
_computing_cell_refinement       'SAINT-plus(Bruker, 2003)'
_computing_data_collection       SMART(Burker,1997--2002)
_computing_data_reduction        SAINT-plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL(Bruker, 2000)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0785
_diffrn_reflns_av_sigmaI/netI    0.1054
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            127275
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.9475
_exptl_absorpt_correction_T_min  0.8849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6512
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.546
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.179(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2024
_refine_ls_number_reflns         32530
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0940
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1199P)²+135.7777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2260
_refine_ls_wR_factor_ref         0.2387
_reflns_number_gt                24756
_reflns_number_total             32530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01767j2.cif
_cod_data_source_block           Zn2-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035339--7035340.cif.
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7035340
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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 0.47104(3) 0.02940(5) 0.90138(3) 0.0241(2) Uani 1 1 d .
N11 N 0.5165(2) 0.0742(3) 0.9478(2) 0.0233(15) Uani 1 1 d .
N12 N 0.4427(2) 0.1249(3) 0.8838(2) 0.0219(15) Uani 1 1 d .
N13 N 0.4364(2) -0.0102(3) 0.8453(2) 0.0276(16) Uani 1 1 d .
N14 N 0.5074(2) -0.0598(4) 0.9107(2) 0.0247(15) Uani 1 1 d .
C1A1 C 0.5540(3) 0.0458(5) 0.9718(3) 0.037(2) Uani 1 1 d U
C1A2 C 0.5125(3) 0.1389(4) 0.9642(3) 0.0289(19) Uani 1 1 d U
C1A3 C 0.4508(3) 0.1820(5) 0.9085(3) 0.031(2) Uani 1 1 d .
C1A4 C 0.4092(3) 0.1409(4) 0.8507(2) 0.0234(18) Uani 1 1 d .
C1A5 C 0.4027(3) 0.0237(4) 0.8159(3) 0.028(2) Uani 1 1 d .
C1A6 C 0.4354(3) -0.0764(4) 0.8325(3) 0.0260(19) Uani 1 1 d .
C1A7 C 0.4988(3) -0.1185(4) 0.8877(3) 0.031(2) Uani 1 1 d .
C1A8 C 0.5470(3) -0.0707(4) 0.9385(3) 0.027(2) Uani 1 1 d .
C1B1 C 0.5744(3) 0.0936(5) 1.0062(3) 0.042(2) Uani 1 1 d .
H1B1 H 0.6001 0.0862 1.0269 0.050 Uiso 1 1 calc R
C1B2 C 0.5484(3) 0.1497(5) 1.0015(3) 0.034(2) Uani 1 1 d .
H1B2 H 0.5524 0.1883 1.0187 0.041 Uiso 1 1 calc R
C1B3 C 0.4204(3) 0.2372(4) 0.8882(3) 0.032(2) Uani 1 1 d .
H1B3 H 0.4191 0.2821 0.8977 0.039 Uiso 1 1 calc R
C1B4 C 0.3954(3) 0.2099(5) 0.8538(3) 0.036(2) Uani 1 1 d .
H1B4 H 0.3726 0.2321 0.8350 0.043 Uiso 1 1 calc R
C1B5 C 0.3817(3) -0.0238(4) 0.7850(3) 0.032(2) Uani 1 1 d .
H1B5 H 0.3585 -0.0140 0.7622 0.038 Uiso 1 1 calc R
C1B6 C 0.4018(3) -0.0878(5) 0.7945(3) 0.041(2) Uani 1 1 d .
H1B6 H 0.3951 -0.1288 0.7797 0.049 Uiso 1 1 calc R
C1B7 C 0.5319(3) -0.1698(5) 0.9024(3) 0.041(2) Uani 1 1 d .
H1B7 H 0.5330 -0.2142 0.8920 0.049 Uiso 1 1 calc R
C1B8 C 0.5622(3) -0.1396(5) 0.9355(3) 0.038(2) Uani 1 1 d .
H1B8 H 0.5872 -0.1600 0.9523 0.046 Uiso 1 1 calc R
C1M1 C 0.4810(3) 0.1910(4) 0.9467(3) 0.0244(18) Uani 1 1 d .
C1M2 C 0.3902(3) 0.0928(4) 0.8190(3) 0.033(2) Uani 1 1 d .
C1M3 C 0.4660(3) -0.1264(4) 0.8530(3) 0.034(2) Uani 1 1 d .
C1M4 C 0.5698(3) -0.0195(4) 0.9662(3) 0.033(2) Uani 1 1 d .
C111 C 0.4807(3) 0.2520(4) 0.9717(3) 0.0268(19) Uani 1 1 d .
C112 C 0.4963(3) 0.3163(4) 0.9625(3) 0.0274(19) Uani 1 1 d .
C113 C 0.4975(3) 0.3714(4) 0.9877(3) 0.0265(19) Uani 1 1 d .
H113 H 0.5079 0.4135 0.9806 0.032 Uiso 1 1 calc R
C114 C 0.4831(3) 0.3651(5) 1.0244(3) 0.036(2) Uani 1 1 d .
H114 H 0.4844 0.4026 1.0423 0.044 Uiso 1 1 calc R
C115 C 0.4665(4) 0.3004(5) 1.0346(3) 0.044(2) Uani 1 1 d .
H115 H 0.4560 0.2956 1.0587 0.052 Uiso 1 1 calc R
C116 C 0.4661(3) 0.2485(5) 1.0099(3) 0.035(2) Uani 1 1 d .
H116 H 0.4558 0.2065 1.0173 0.041 Uiso 1 1 calc R
C121 C 0.3516(2) 0.1179(4) 0.7850(2) 0.0570(16) Uani 1 1 d GU
C122 C 0.35408(19) 0.1151(4) 0.7434(2) 0.0580(16) Uani 1 1 d GU
H122 H 0.3792 0.0976 0.7364 0.070 Uiso 1 1 calc R
C123 C 0.3190(2) 0.1385(4) 0.71209(18) 0.0605(16) Uani 1 1 d GU
H123 H 0.3207 0.1367 0.6842 0.073 Uiso 1 1 calc R
C124 C 0.2814(2) 0.1647(4) 0.7225(2) 0.0625(16) Uani 1 1 d GU
H124 H 0.2579 0.1804 0.7015 0.075 Uiso 1 1 calc R
C125 C 0.2789(2) 0.1675(4) 0.7641(2) 0.0627(16) Uani 1 1 d GU
H125 H 0.2538 0.1850 0.7710 0.075 Uiso 1 1 calc R
C126 C 0.3140(2) 0.1440(4) 0.79536(18) 0.0597(16) Uani 1 1 d GU
H126 H 0.3123 0.1459 0.8232 0.072 Uiso 1 1 calc R
C131 C 0.4605(3) -0.1979(4) 0.8323(3) 0.029(2) Uani 1 1 d .
C132 C 0.4682(3) -0.2070(5) 0.7924(3) 0.046(3) Uani 1 1 d .
H132 H 0.4761 -0.1696 0.7780 0.055 Uiso 1 1 calc R
C133 C 0.4639(3) -0.2723(6) 0.7744(3) 0.046(3) Uani 1 1 d .
H133 H 0.4686 -0.2784 0.7478 0.055 Uiso 1 1 calc R
C134 C 0.4528(3) -0.3272(6) 0.7957(4) 0.053(3) Uani 1 1 d .
H134 H 0.4514 -0.3710 0.7839 0.063 Uiso 1 1 calc R
C135 C 0.4435(3) -0.3184(5) 0.8357(3) 0.041(2) Uani 1 1 d .
H135 H 0.4357 -0.3560 0.8499 0.050 Uiso 1 1 calc R
C136 C 0.4462(3) -0.2536(5) 0.8533(3) 0.039(2) Uani 1 1 d .
H136 H 0.4387 -0.2467 0.8788 0.047 Uiso 1 1 calc R
C141 C 0.6137(4) -0.0378(7) 0.9940(4) 0.0644(16) Uani 1 1 d U
C142 C 0.6514(4) -0.0165(7) 0.9852(4) 0.0666(16) Uani 1 1 d U
H142 H 0.6494 0.0089 0.9609 0.080 Uiso 1 1 calc R
C143 C 0.6905(4) -0.0285(7) 1.0082(4) 0.0682(17) Uani 1 1 d U
H143 H 0.7151 -0.0095 1.0011 0.082 Uiso 1 1 calc R
C144 C 0.6958(4) -0.0707(7) 1.0443(4) 0.0684(17) Uani 1 1 d U
H144 H 0.7236 -0.0822 1.0603 0.082 Uiso 1 1 calc R
C145 C 0.6594(4) -0.0928(7) 1.0541(4) 0.0676(17) Uani 1 1 d U
H145 H 0.6610 -0.1209 1.0774 0.081 Uiso 1 1 calc R
C146 C 0.6203(4) -0.0742(7) 1.0302(4) 0.0664(17) Uani 1 1 d U
H146 H 0.5953 -0.0873 1.0391 0.080 Uiso 1 1 calc R
Zn2 Zn 0.50860(3) 0.32152(5) 0.64086(3) 0.0263(2) Uani 1 1 d .
N21 N 0.5265(2) 0.4219(3) 0.65499(19) 0.0182(14) Uani 1 1 d .
N22 N 0.5718(2) 0.2906(4) 0.6665(2) 0.0324(17) Uani 1 1 d .
N23 N 0.4918(2) 0.2212(4) 0.6287(2) 0.0293(17) Uani 1 1 d .
N24 N 0.4459(2) 0.3523(4) 0.6187(2) 0.0272(16) Uani 1 1 d .
C2A1 C 0.4988(3) 0.4783(5) 0.6489(3) 0.035(2) Uani 1 1 d .
C2A2 C 0.5678(3) 0.4471(5) 0.6731(3) 0.034(2) Uani 1 1 d .
C2A3 C 0.6082(3) 0.3321(4) 0.6829(3) 0.029(2) Uani 1 1 d .
C2A4 C 0.5869(3) 0.2260(4) 0.6698(3) 0.0269(19) Uani 1 1 d .
C2A5 C 0.5182(3) 0.1652(5) 0.6404(3) 0.0273(19) Uani 1 1 d .
C2A6 C 0.4486(3) 0.1960(5) 0.6143(3) 0.033(2) Uani 1 1 d .
C2A7 C 0.4114(3) 0.3105(4) 0.6023(2) 0.0237(18) Uani 1 1 d .
C2A8 C 0.4286(3) 0.4187(4) 0.6172(2) 0.0267(19) Uani 1 1 d .
C2B1 C 0.5240(3) 0.5408(5) 0.6637(3) 0.0315(16) Uani 1 1 d U
H2B1 H 0.5137 0.5858 0.6639 0.038 Uiso 1 1 calc R
C2B2 C 0.5670(3) 0.5163(4) 0.6774(3) 0.0297(16) Uani 1 1 d U
H2B2 H 0.5917 0.5436 0.6880 0.036 Uiso 1 1 calc R
C2B3 C 0.6462(3) 0.2931(4) 0.6980(3) 0.0282(16) Uani 1 1 d U
H2B3 H 0.6742 0.3095 0.7108 0.034 Uiso 1 1 calc R
C2B4 C 0.6343(3) 0.2267(5) 0.6902(3) 0.0313(16) Uani 1 1 d U
H2B4 H 0.6526 0.1884 0.6966 0.038 Uiso 1 1 calc R
C2B5 C 0.4903(3) 0.1036(5) 0.6320(3) 0.0415(19) Uani 1 1 d U
H2B5 H 0.4999 0.0583 0.6366 0.050 Uiso 1 1 calc R
C2B6 C 0.4484(3) 0.1238(5) 0.6164(3) 0.0435(19) Uani 1 1 d U
H2B6 H 0.4239 0.0952 0.6085 0.052 Uiso 1 1 calc R
C2B7 C 0.3702(3) 0.3517(4) 0.5894(3) 0.0252(15) Uani 1 1 d U
H2B7 H 0.3420 0.3354 0.5776 0.030 Uiso 1 1 calc R
C2B8 C 0.3825(3) 0.4181(4) 0.5986(3) 0.0271(15) Uani 1 1 d U
H2B8 H 0.3641 0.4564 0.5935 0.033 Uiso 1 1 calc R
C2M1 C 0.6059(3) 0.4055(4) 0.6862(3) 0.0258(19) Uani 1 1 d .
C2M2 C 0.5607(3) 0.1641(4) 0.6578(3) 0.0260(19) Uani 1 1 d .
C2M3 C 0.4099(3) 0.2383(4) 0.5994(2) 0.0236(18) Uani 1 1 d .
C2M4 C 0.4539(3) 0.4793(4) 0.6324(2) 0.0246(18) Uani 1 1 d .
C211 C 0.6473(3) 0.4412(4) 0.7075(2) 0.0221(17) Uani 1 1 d .
C212 C 0.6570(2) 0.4463(4) 0.7513(3) 0.0235(18) Uani 1 1 d .
C213 C 0.6966(3) 0.4752(4) 0.7729(3) 0.036(2) Uani 1 1 d .
H213 H 0.7042 0.4755 0.8020 0.043 Uiso 1 1 calc R
C214 C 0.7247(3) 0.5039(5) 0.7501(3) 0.040(2) Uani 1 1 d .
H214 H 0.7503 0.5262 0.7641 0.048 Uiso 1 1 calc R
C215 C 0.7147(3) 0.4994(5) 0.7056(3) 0.033(2) Uani 1 1 d .
H215 H 0.7336 0.5170 0.6902 0.040 Uiso 1 1 calc R
C216 C 0.6754(3) 0.4675(5) 0.6865(3) 0.040(2) Uani 1 1 d .
H216 H 0.6681 0.4642 0.6575 0.049 Uiso 1 1 calc R
C221 C 0.5846(3) 0.0975(3) 0.6684(3) 0.0649(19) Uani 1 1 d GU
C222 C 0.6007(3) 0.0783(4) 0.7099(2) 0.0691(19) Uani 1 1 d GU
H222 H 0.5976 0.1078 0.7313 0.083 Uiso 1 1 calc R
C223 C 0.6214(3) 0.0149(4) 0.7194(2) 0.075(2) Uani 1 1 d GU
H223 H 0.6321 0.0020 0.7472 0.090 Uiso 1 1 calc R
C224 C 0.6260(3) -0.0292(3) 0.6874(3) 0.078(2) Uani 1 1 d GU
H224 H 0.6398 -0.0716 0.6938 0.093 Uiso 1 1 calc R
C225 C 0.6099(3) -0.0100(4) 0.6459(2) 0.076(2) Uani 1 1 d GU
H225 H 0.6130 -0.0395 0.6245 0.091 Uiso 1 1 calc R
C226 C 0.5892(3) 0.0534(4) 0.6364(2) 0.0698(19) Uani 1 1 d GU
H226 H 0.5785 0.0663 0.6086 0.084 Uiso 1 1 calc R
C231 C 0.3678(3) 0.2008(5) 0.5840(3) 0.030(2) Uani 1 1 d .
C232 C 0.3347(3) 0.2096(5) 0.6040(3) 0.040(2) Uani 1 1 d .
H232 H 0.3386 0.2386 0.6272 0.048 Uiso 1 1 calc R
C233 C 0.2935(3) 0.1740(6) 0.5893(4) 0.054(3) Uani 1 1 d .
H233 H 0.2698 0.1800 0.6016 0.064 Uiso 1 1 calc R
C234 C 0.2914(4) 0.1295(8) 0.5553(4) 0.074(4) Uani 1 1 d .
H234 H 0.2658 0.1036 0.5461 0.089 Uiso 1 1 calc R
C235 C 0.3241(4) 0.1219(6) 0.5350(4) 0.060(3) Uani 1 1 d .
H235 H 0.3204 0.0935 0.5116 0.073 Uiso 1 1 calc R
C236 C 0.3622(3) 0.1565(5) 0.5494(4) 0.048(3) Uani 1 1 d .
H236 H 0.3853 0.1509 0.5361 0.057 Uiso 1 1 calc R
C241 C 0.4299(3) 0.5467(4) 0.6338(3) 0.030(2) Uani 1 1 d .
C242 C 0.4274(4) 0.5733(6) 0.6701(3) 0.047(3) Uani 1 1 d .
H242 H 0.4399 0.5489 0.6943 0.057 Uiso 1 1 calc R
C243 C 0.4068(4) 0.6367(6) 0.6742(4) 0.052(3) Uani 1 1 d .
H243 H 0.4068 0.6557 0.7002 0.063 Uiso 1 1 calc R
C244 C 0.3868(4) 0.6687(6) 0.6376(4) 0.053(3) Uani 1 1 d .
H244 H 0.3717 0.7098 0.6387 0.064 Uiso 1 1 calc R
C245 C 0.3882(4) 0.6428(6) 0.6010(3) 0.052(3) Uani 1 1 d .
H245 H 0.3741 0.6663 0.5769 0.063 Uiso 1 1 calc R
C246 C 0.4104(4) 0.5811(5) 0.5970(3) 0.044(2) Uani 1 1 d .
H246 H 0.4119 0.5640 0.5709 0.053 Uiso 1 1 calc R
C501 C 0.5381(3) 0.3543(4) 0.8656(3) 0.0226(10) Uani 1 1 d U
C502 C 0.5743(3) 0.3879(4) 0.8578(3) 0.0224(10) Uani 1 1 d U
H502 H 0.5900 0.4198 0.8767 0.027 Uiso 1 1 calc R
C503 C 0.5869(3) 0.3725(4) 0.8203(3) 0.0245(10) Uani 1 1 d U
C504 C 0.5647(3) 0.3245(4) 0.7925(3) 0.0262(10) Uani 1 1 d U
H504 H 0.5751 0.3133 0.7690 0.031 Uiso 1 1 calc R
C505 C 0.5259(3) 0.2913(4) 0.7992(3) 0.0269(10) Uani 1 1 d U
C506 C 0.5139(3) 0.3077(4) 0.8373(3) 0.0246(10) Uani 1 1 d U
H506 H 0.4892 0.2867 0.8434 0.029 Uiso 1 1 calc R
C507 C 0.5255(2) 0.3711(4) 0.9048(3) 0.0245(18) Uani 1 1 d .
C508 C 0.6273(3) 0.4086(4) 0.8127(2) 0.0224(18) Uani 1 1 d .
C509 C 0.5022(3) 0.2429(5) 0.7660(3) 0.039(2) Uani 1 1 d .
C510 C 0.4650(4) 0.1993(6) 0.7818(4) 0.051(3) Uani 1 1 d .
H51A H 0.4789 0.1712 0.8052 0.076 Uiso 1 1 calc R
H51B H 0.4494 0.1705 0.7595 0.076 Uiso 1 1 calc R
H51C H 0.4447 0.2304 0.7901 0.076 Uiso 1 1 calc R
C511 C 0.4768(3) 0.2872(5) 0.7286(3) 0.045(3) Uani 1 1 d .
H51D H 0.4975 0.3144 0.7179 0.068 Uiso 1 1 calc R
H51E H 0.4564 0.3170 0.7378 0.068 Uiso 1 1 calc R
H51F H 0.4609 0.2574 0.7069 0.068 Uiso 1 1 calc R
C512 C 0.5320(4) 0.1925(5) 0.7531(3) 0.053(3) Uani 1 1 d .
H51G H 0.5547 0.2166 0.7435 0.080 Uiso 1 1 calc R
H51H H 0.5154 0.1644 0.7308 0.080 Uiso 1 1 calc R
H51I H 0.5452 0.1638 0.7764 0.080 Uiso 1 1 calc R
N501 N 0.5099(2) 0.3181(3) 0.9244(2) 0.0224(15) Uani 1 1 d .
H50D H 0.5080 0.2794 0.9114 0.027 Uiso 1 1 calc R
N502 N 0.6248(2) 0.4192(4) 0.7716(2) 0.0269(16) Uani 1 1 d .
H50E H 0.6001 0.4079 0.7551 0.032 Uiso 1 1 calc R
O501 O 0.53004(19) 0.4292(3) 0.92119(18) 0.0280(13) Uani 1 1 d .
O502 O 0.65770(18) 0.4266(3) 0.84185(18) 0.0279(13) Uani 1 1 d .
Zn3 Zn 0.69780(3) 0.36009(5) 0.88860(3) 0.0241(2) Uani 1 1 d .
N31 N 0.7080(2) 0.4327(3) 0.9357(2) 0.0234(15) Uani 1 1 d .
N32 N 0.7504(2) 0.3990(4) 0.8689(2) 0.0296(17) Uani 1 1 d .
N33 N 0.6977(2) 0.2752(3) 0.8517(2) 0.0252(16) Uani 1 1 d .
N34 N 0.6568(2) 0.3084(3) 0.9187(2) 0.0290(16) Uani 1 1 d .
C3A1 C 0.6873(2) 0.4376(4) 0.9678(2) 0.0199(12) Uani 1 1 d .
C3A2 C 0.7364(2) 0.4903(4) 0.9381(2) 0.0199(12) Uani 1 1 d .
C3A3 C 0.7710(3) 0.4578(4) 0.8805(3) 0.0258(19) Uani 1 1 d .
C3A4 C 0.7679(3) 0.3733(4) 0.8369(3) 0.0266(19) Uani 1 1 d .
C3A5 C 0.7201(3) 0.2686(4) 0.8205(3) 0.0254(18) Uani 1 1 d .
C3A6 C 0.6716(3) 0.2185(4) 0.8470(3) 0.032(2) Uani 1 1 d .
C3A7 C 0.6387(3) 0.2435(5) 0.9078(3) 0.035(2) Uani 1 1 d .
C3A8 C 0.6449(3) 0.3281(4) 0.9544(3) 0.0260(19) Uani 1 1 d .
C3B1 C 0.7018(3) 0.4984(5) 0.9915(3) 0.032(2) Uani 1 1 d .
H3B1 H 0.6931 0.5132 1.0152 0.038 Uiso 1 1 calc R
C3B2 C 0.7305(3) 0.5306(5) 0.9726(3) 0.035(2) Uani 1 1 d .
H3B2 H 0.7442 0.5725 0.9809 0.042 Uiso 1 1 calc R
C3B3 C 0.8025(3) 0.4749(5) 0.8544(3) 0.0317(16) Uani 1 1 d U
H3B3 H 0.8201 0.5141 0.8560 0.038 Uiso 1 1 calc R
C3B4 C 0.8002(3) 0.4226(5) 0.8285(3) 0.0300(16) Uani 1 1 d U
H3B4 H 0.8164 0.4178 0.8082 0.036 Uiso 1 1 calc R
C3B5 C 0.7067(3) 0.2090(5) 0.7974(3) 0.036(2) Uani 1 1 d .
H3B5 H 0.7175 0.1935 0.7749 0.043 Uiso 1 1 calc R
C3B6 C 0.6760(3) 0.1784(4) 0.8129(3) 0.030(2) Uani 1 1 d .
H3B6 H 0.6605 0.1385 0.8030 0.036 Uiso 1 1 calc R
C3B7 C 0.6119(3) 0.2272(5) 0.9371(3) 0.038(2) Uani 1 1 d .
H3B7 H 0.5942 0.1884 0.9360 0.045 Uiso 1 1 calc R
C3B8 C 0.6167(3) 0.2767(4) 0.9657(3) 0.030(2) Uani 1 1 d .
H3B8 H 0.6041 0.2778 0.9887 0.036 Uiso 1 1 calc R
C3M1 C 0.7636(2) 0.5029(4) 0.9125(3) 0.0247(19) Uani 1 1 d .
C3M2 C 0.7537(3) 0.3144(5) 0.8141(3) 0.031(2) Uani 1 1 d .
C3M3 C 0.6423(3) 0.2039(5) 0.8753(3) 0.0270(19) Uani 1 1 d .
C3M4 C 0.6583(2) 0.3889(5) 0.9771(3) 0.0250(19) Uani 1 1 d .
C311 C 0.7908(2) 0.5680(4) 0.9207(2) 0.0206(17) Uani 1 1 d .
C312 C 0.8367(3) 0.5635(4) 0.9384(3) 0.0238(18) Uani 1 1 d .
C313 C 0.8613(3) 0.6249(4) 0.9464(3) 0.032(2) Uani 1 1 d .
H313 H 0.8915 0.6234 0.9584 0.039 Uiso 1 1 calc R
C314 C 0.8413(3) 0.6843(6) 0.9369(4) 0.049(3) Uani 1 1 d .
H314 H 0.8582 0.7243 0.9416 0.059 Uiso 1 1 calc R
C315 C 0.7943(4) 0.6907(6) 0.9192(4) 0.055(3) Uani 1 1 d .
H315 H 0.7812 0.7337 0.9132 0.066 Uiso 1 1 calc R
C316 C 0.7708(3) 0.6338(4) 0.9121(3) 0.033(2) Uani 1 1 d .
H316 H 0.7405 0.6367 0.9012 0.039 Uiso 1 1 calc R
C321 C 0.7774(3) 0.2973(5) 0.7808(3) 0.037(2) Uani 1 1 d .
C322 C 0.8103(3) 0.2497(6) 0.7869(3) 0.052(3) Uani 1 1 d .
H322 H 0.8170 0.2259 0.8121 0.063 Uiso 1 1 calc R
C323 C 0.8338(4) 0.2353(7) 0.7577(4) 0.063(3) Uani 1 1 d .
H323 H 0.8565 0.2031 0.7638 0.076 Uiso 1 1 calc R
C324 C 0.8244(4) 0.2677(6) 0.7198(4) 0.060(3) Uani 1 1 d .
H324 H 0.8398 0.2565 0.6996 0.073 Uiso 1 1 calc R
C325 C 0.7916(4) 0.3174(6) 0.7119(4) 0.057(3) Uani 1 1 d .
H325 H 0.7856 0.3419 0.6870 0.068 Uiso 1 1 calc R
C326 C 0.7678(3) 0.3299(6) 0.7423(3) 0.048(3) Uani 1 1 d .
H326 H 0.7446 0.3613 0.7364 0.057 Uiso 1 1 calc R
C331 C 0.6179(3) 0.1369(5) 0.8678(3) 0.0421(17) Uani 1 1 d U
C332 C 0.6425(4) 0.0690(5) 0.8669(4) 0.0528(19) Uani 1 1 d U
H332 H 0.6727 0.0687 0.8687 0.063 Uiso 1 1 calc R
C333 C 0.6201(4) 0.0105(6) 0.8636(4) 0.060(2) Uani 1 1 d U
H333 H 0.6352 -0.0312 0.8684 0.072 Uiso 1 1 calc R
C334 C 0.5751(4) 0.0107(6) 0.8532(4) 0.058(2) Uani 1 1 d U
H334 H 0.5599 -0.0309 0.8481 0.070 Uiso 1 1 calc R
C335 C 0.5519(4) 0.0711(6) 0.8503(4) 0.0547(19) Uani 1 1 d U
H335 H 0.5212 0.0701 0.8427 0.066 Uiso 1 1 calc R
C336 C 0.5734(3) 0.1332(5) 0.8583(3) 0.0450(18) Uani 1 1 d U
H336 H 0.5569 0.1735 0.8573 0.054 Uiso 1 1 calc R
C341 C 0.6415(3) 0.4013(6) 1.0158(3) 0.0495(14) Uani 1 1 d U
C342 C 0.6639(4) 0.3708(6) 1.0537(3) 0.0539(14) Uani 1 1 d U
H342 H 0.6888 0.3439 1.0548 0.065 Uiso 1 1 calc R
C343 C 0.6483(4) 0.3815(6) 1.0896(4) 0.0544(14) Uani 1 1 d U
H343 H 0.6620 0.3602 1.1146 0.065 Uiso 1 1 calc R
C344 C 0.6119(4) 0.4242(6) 1.0878(3) 0.0528(14) Uani 1 1 d U
H344 H 0.6025 0.4352 1.1118 0.063 Uiso 1 1 calc R
C345 C 0.5917(4) 0.4480(6) 1.0517(3) 0.0508(14) Uani 1 1 d U
H345 H 0.5658 0.4729 1.0499 0.061 Uiso 1 1 calc R
C346 C 0.6063(3) 0.4385(6) 1.0157(3) 0.0492(14) Uani 1 1 d U
H346 H 0.5910 0.4588 0.9909 0.059 Uiso 1 1 calc R
Zn4 Zn 0.99305(3) 0.02300(5) 0.89934(3) 0.0257(2) Uani 1 1 d .
N41 N 0.9796(2) 0.0487(3) 0.9571(2) 0.0268(16) Uani 1 1 d .
N42 N 1.0456(2) 0.0882(4) 0.9094(2) 0.0263(16) Uani 1 1 d .
N43 N 0.9948(2) 0.0205(3) 0.8374(2) 0.0277(16) Uani 1 1 d .
N44 N 0.9320(2) -0.0222(4) 0.8833(2) 0.0343(18) Uani 1 1 d .
C4A1 C 0.9469(3) 0.0267(4) 0.9736(3) 0.0267(19) Uani 1 1 d .
C4A2 C 1.0106(3) 0.0867(5) 0.9878(3) 0.032(2) Uani 1 1 d .
C4A3 C 1.0613(3) 0.1229(4) 0.9458(3) 0.0226(18) Uani 1 1 d .
C4A4 C 1.0694(3) 0.1083(4) 0.8816(3) 0.029(2) Uani 1 1 d .
C4A5 C 1.0277(3) 0.0412(4) 0.8200(3) 0.0249(18) Uani 1 1 d .
C4A6 C 0.9676(3) -0.0183(4) 0.8055(3) 0.0283(19) Uani 1 1 d .
C4A7 C 0.9108(3) -0.0486(5) 0.8457(3) 0.039(2) Uani 1 1 d .
C4A8 C 0.9046(3) -0.0352(4) 0.9094(3) 0.0277(19) Uani 1 1 d .
C4B1 C 0.9557(3) 0.0458(4) 1.0162(3) 0.028(2) Uani 1 1 d .
H4B1 H 0.9381 0.0352 1.0346 0.034 Uiso 1 1 calc R
C4B2 C 0.9941(3) 0.0823(4) 1.0260(3) 0.0274(19) Uani 1 1 d .
H4B2 H 1.0074 0.1009 1.0520 0.033 Uiso 1 1 calc R
C4B3 C 1.0998(3) 0.1634(4) 0.9421(3) 0.0287(19) Uani 1 1 d .
H4B3 H 1.1183 0.1891 0.9630 0.034 Uiso 1 1 calc R
C4B4 C 1.1030(3) 0.1558(5) 0.9027(3) 0.039(2) Uani 1 1 d .
H4B4 H 1.1235 0.1776 0.8906 0.047 Uiso 1 1 calc R
C4B5 C 1.0242(3) 0.0153(4) 0.7779(3) 0.033(2) Uani 1 1 d .
H4B5 H 1.0431 0.0233 0.7604 0.040 Uiso 1 1 calc R
C4B6 C 0.9875(3) -0.0227(5) 0.7702(3) 0.0284(19) Uani 1 1 d .
H4B6 H 0.9765 -0.0480 0.7460 0.034 Uiso 1 1 calc R
C4B7 C 0.8690(3) -0.0743(5) 0.8471(3) 0.043(2) Uani 1 1 d .
H4B7 H 0.8485 -0.0932 0.8247 0.052 Uiso 1 1 calc R
C4B8 C 0.8639(3) -0.0669(6) 0.8862(3) 0.042(2) Uani 1 1 d .
H4B8 H 0.8395 -0.0793 0.8963 0.050 Uiso 1 1 calc R
C4M1 C 1.0478(3) 0.1194(4) 0.9834(3) 0.0263(19) Uani 1 1 d .
C4M2 C 0.9118(3) -0.0155(4) 0.9522(3) 0.0245(18) Uani 1 1 d .
C4M3 C 0.9267(3) -0.0471(5) 0.8083(3) 0.035(2) Uani 1 1 d .
C4M4 C 1.0633(3) 0.0846(4) 0.8404(3) 0.0217(18) Uani 1 1 d .
C411 C 1.0745(3) 0.1531(4) 1.0199(3) 0.031(2) Uani 1 1 d .
C412 C 1.0615(3) 0.2185(4) 1.0338(3) 0.031(2) Uani 1 1 d .
C413 C 1.0905(3) 0.2504(5) 1.0674(3) 0.039(2) Uani 1 1 d .
H413 H 1.0825 0.2924 1.0770 0.046 Uiso 1 1 calc R
C414 C 1.1300(4) 0.2222(5) 1.0864(4) 0.048(3) Uani 1 1 d .
H414 H 1.1485 0.2458 1.1082 0.058 Uiso 1 1 calc R
C415 C 1.1432(4) 0.1591(5) 1.0740(3) 0.049(3) Uani 1 1 d .
H415 H 1.1700 0.1397 1.0876 0.058 Uiso 1 1 calc R
C416 C 1.1154(3) 0.1253(5) 1.0407(3) 0.047(3) Uani 1 1 d .
H416 H 1.1242 0.0831 1.0319 0.056 Uiso 1 1 calc R
C421 C 0.8792(3) -0.0412(4) 0.9747(3) 0.031(2) Uani 1 1 d .
C422 C 0.8539(3) 0.0029(5) 0.9924(3) 0.032(2) Uani 1 1 d .
H422 H 0.8602 0.0498 0.9925 0.039 Uiso 1 1 calc R
C423 C 0.8199(3) -0.0180(6) 1.0099(3) 0.045(3) Uani 1 1 d .
H423 H 0.8037 0.0136 1.0215 0.053 Uiso 1 1 calc R
C424 C 0.8107(3) -0.0896(6) 1.0096(3) 0.048(3) Uani 1 1 d .
H424 H 0.7866 -0.1050 1.0192 0.058 Uiso 1 1 calc R
C425 C 0.8373(3) -0.1378(5) 0.9950(3) 0.043(2) Uani 1 1 d .
H425 H 0.8326 -0.1850 0.9967 0.051 Uiso 1 1 calc R
C426 C 0.8719(3) -0.1114(5) 0.9776(3) 0.032(2) Uani 1 1 d .
H426 H 0.8901 -0.1422 0.9679 0.039 Uiso 1 1 calc R
C431 C 0.8997(3) -0.0835(6) 0.7710(3) 0.043(2) Uani 1 1 d .
C432 C 0.8818(3) -0.0430(5) 0.7351(3) 0.044(2) Uani 1 1 d .
H432 H 0.8874 0.0041 0.7355 0.053 Uiso 1 1 calc R
C433 C 0.8566(3) -0.0726(6) 0.7002(3) 0.050(3) Uani 1 1 d .
H433 H 0.8469 -0.0469 0.6759 0.060 Uiso 1 1 calc R
C434 C 0.8454(4) -0.1423(8) 0.7013(4) 0.074(4) Uani 1 1 d .
H434 H 0.8262 -0.1624 0.6784 0.089 Uiso 1 1 calc R
C435 C 0.8625(4) -0.1802(6) 0.7358(4) 0.063(3) Uani 1 1 d .
H435 H 0.8575 -0.2274 0.7359 0.075 Uiso 1 1 calc R
C436 C 0.8882(4) -0.1471(6) 0.7714(4) 0.052(3) Uani 1 1 d .
H436 H 0.8971 -0.1721 0.7961 0.062 Uiso 1 1 calc R
C441 C 1.0953(3) 0.1103(4) 0.8167(3) 0.0240(18) Uani 1 1 d .
C442 C 1.0805(3) 0.1474(5) 0.7796(3) 0.047(3) Uani 1 1 d .
H442 H 1.0505 0.1559 0.7703 0.057 Uiso 1 1 calc R
C443 C 1.1084(4) 0.1717(6) 0.7563(4) 0.060(3) Uani 1 1 d .
H443 H 1.0978 0.1969 0.7320 0.072 Uiso 1 1 calc R
C444 C 1.1536(4) 0.1574(6) 0.7704(4) 0.054(3) Uani 1 1 d .
H444 H 1.1733 0.1734 0.7551 0.064 Uiso 1 1 calc R
C445 C 1.1692(3) 0.1204(5) 0.8059(3) 0.041(2) Uani 1 1 d .
H445 H 1.1992 0.1109 0.8149 0.049 Uiso 1 1 calc R
C446 C 1.1393(3) 0.0969(5) 0.8288(3) 0.038(2) Uani 1 1 d .
H446 H 1.1499 0.0713 0.8530 0.045 Uiso 1 1 calc R
C601 C 0.9064(3) 0.4030(4) 0.9547(3) 0.0224(18) Uani 1 1 d .
C602 C 0.9475(3) 0.3879(4) 0.9762(3) 0.0280(19) Uani 1 1 d .
H602 H 0.9682 0.4231 0.9830 0.034 Uiso 1 1 calc R
C603 C 0.9601(3) 0.3198(4) 0.9887(3) 0.0284(19) Uani 1 1 d .
C604 C 0.9288(3) 0.2679(4) 0.9768(3) 0.035(2) Uani 1 1 d .
H604 H 0.9362 0.2228 0.9853 0.042 Uiso 1 1 calc R
C605 C 0.8864(3) 0.2818(4) 0.9524(3) 0.028(2) Uani 1 1 d .
C606 C 0.8753(3) 0.3527(4) 0.9429(3) 0.031(2) Uani 1 1 d .
H606 H 0.8468 0.3644 0.9286 0.037 Uiso 1 1 calc R
C607 C 0.8963(3) 0.4809(4) 0.9458(2) 0.0265(19) Uani 1 1 d .
C608 C 1.0035(3) 0.3098(4) 1.0152(3) 0.032(2) Uani 1 1 d .
C609 C 0.8525(3) 0.2240(4) 0.9411(3) 0.034(2) Uani 1 1 d .
C610 C 0.8090(3) 0.2473(6) 0.9136(4) 0.055(3) Uani 1 1 d .
H61A H 0.7963 0.2822 0.9278 0.082 Uiso 1 1 calc R
H61B H 0.7892 0.2088 0.9075 0.082 Uiso 1 1 calc R
H61C H 0.8138 0.2657 0.8879 0.082 Uiso 1 1 calc R
C611 C 0.8445(4) 0.1930(6) 0.9797(4) 0.064(3) Uani 1 1 d .
H61D H 0.8327 0.2273 0.9951 0.096 Uiso 1 1 calc R
H61E H 0.8718 0.1758 0.9966 0.096 Uiso 1 1 calc R
H61F H 0.8238 0.1558 0.9725 0.096 Uiso 1 1 calc R
C612 C 0.8716(4) 0.1671(5) 0.9170(4) 0.055(3) Uani 1 1 d .
H61G H 0.8505 0.1305 0.9097 0.082 Uiso 1 1 calc R
H61H H 0.8984 0.1494 0.9345 0.082 Uiso 1 1 calc R
H61I H 0.8776 0.1864 0.8921 0.082 Uiso 1 1 calc R
N601 N 0.8555(2) 0.4998(3) 0.9466(2) 0.0269(16) Uani 1 1 d .
H60D H 0.8389 0.4681 0.9530 0.032 Uiso 1 1 calc R
N602 N 1.0226(3) 0.2444(4) 1.0138(2) 0.0352(18) Uani 1 1 d .
H60E H 1.0062 0.2160 0.9970 0.042 Uiso 1 1 calc R
O601 O 0.92407(19) 0.5206(3) 0.9393(2) 0.0345(14) Uani 1 1 d .
O602 O 1.0225(2) 0.3544(3) 1.0397(2) 0.0420(16) Uani 1 1 d .
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
N11 Zn1 N14 89.1(3) .
N11 Zn1 N13 165.2(3) .
N14 Zn1 N13 88.5(3) .
N11 Zn1 N12 90.2(3) .
N14 Zn1 N12 168.1(3) .
N13 Zn1 N12 89.1(3) .
N11 Zn1 O601 92.8(3) 3_445
N14 Zn1 O601 106.0(2) 3_445
N13 Zn1 O601 101.9(3) 3_445
N12 Zn1 O601 85.9(2) 3_445
C1A1 N11 C1A2 106.5(7) .
C1A1 N11 Zn1 128.2(6) .
C1A2 N11 Zn1 125.0(5) .
C1A4 N12 C1A3 107.0(7) .
C1A4 N12 Zn1 128.6(5) .
C1A3 N12 Zn1 123.7(6) .
C1A6 N13 C1A5 105.7(7) .
C1A6 N13 Zn1 127.2(6) .
C1A5 N13 Zn1 126.2(6) .
C1A7 N14 C1A8 105.8(7) .
C1A7 N14 Zn1 126.4(6) .
C1A8 N14 Zn1 127.6(6) .
N11 C1A1 C1M4 125.0(9) .
N11 C1A1 C1B1 110.2(8) .
C1M4 C1A1 C1B1 124.8(9) .
N11 C1A2 C1M1 126.8(8) .
N11 C1A2 C1B2 109.5(7) .
C1M1 C1A2 C1B2 123.5(8) .
N12 C1A3 C1M1 129.1(8) .
N12 C1A3 C1B3 108.1(8) .
C1M1 C1A3 C1B3 122.8(8) .
N12 C1A4 C1B4 110.3(8) .
N12 C1A4 C1M2 123.3(7) .
C1B4 C1A4 C1M2 126.3(8) .
C1M2 C1A5 N13 124.6(8) .
C1M2 C1A5 C1B5 125.8(8) .
N13 C1A5 C1B5 109.5(7) .
N13 C1A6 C1M3 122.7(8) .
N13 C1A6 C1B6 112.0(8) .
C1M3 C1A6 C1B6 125.1(8) .
C1M3 C1A7 N14 125.3(8) .
C1M3 C1A7 C1B7 123.3(9) .
N14 C1A7 C1B7 111.2(8) .
N14 C1A8 C1M4 123.8(7) .
N14 C1A8 C1B8 111.2(8) .
C1M4 C1A8 C1B8 125.0(8) .
C1B2 C1B1 C1A1 106.1(9) .
C1B2 C1B1 H1B1 126.9 .
C1A1 C1B1 H1B1 126.9 .
C1B1 C1B2 C1A2 107.6(9) .
C1B1 C1B2 H1B2 126.2 .
C1A2 C1B2 H1B2 126.2 .
C1B4 C1B3 C1A3 106.3(8) .
C1B4 C1B3 H1B3 126.8 .
C1A3 C1B3 H1B3 126.8 .
C1B3 C1B4 C1A4 108.2(8) .
C1B3 C1B4 H1B4 125.9 .
C1A4 C1B4 H1B4 125.9 .
C1B6 C1B5 C1A5 108.2(8) .
C1B6 C1B5 H1B5 125.9 .
C1A5 C1B5 H1B5 125.9 .
C1B5 C1B6 C1A6 104.7(8) .
C1B5 C1B6 H1B6 127.7 .
C1A6 C1B6 H1B6 127.7 .
C1B8 C1B7 C1A7 105.9(8) .
C1B8 C1B7 H1B7 127.1 .
C1A7 C1B7 H1B7 127.1 .
C1B7 C1B8 C1A8 105.8(8) .
C1B7 C1B8 H1B8 127.1 .
C1A8 C1B8 H1B8 127.1 .
C1A3 C1M1 C1A2 121.9(8) .
C1A3 C1M1 C111 121.6(7) .
C1A2 C1M1 C111 116.4(7) .
C1A5 C1M2 C1A4 127.2(8) .
C1A5 C1M2 C121 115.9(7) .
C1A4 C1M2 C121 116.9(7) .
C1A7 C1M3 C1A6 128.0(8) .
C1A7 C1M3 C131 117.4(8) .
C1A6 C1M3 C131 114.6(8) .
C1A1 C1M4 C1A8 125.8(8) .
C1A1 C1M4 C141 115.8(9) .
C1A8 C1M4 C141 118.2(9) .
C112 C111 C116 115.5(8) .
C112 C111 C1M1 124.1(7) .
C116 C111 C1M1 120.3(7) .
C113 C112 C111 122.3(8) .
C113 C112 N501 123.7(7) .
C111 C112 N501 114.0(7) .
C112 C113 C114 119.9(8) .
C112 C113 H113 120.1 .
C114 C113 H113 120.1 .
C113 C114 C115 119.3(8) .
C113 C114 H114 120.3 .
C115 C114 H114 120.3 .
C116 C115 C114 119.2(9) .
C116 C115 H115 120.4 .
C114 C115 H115 120.4 .
C115 C116 C111 123.8(8) .
C115 C116 H116 118.1 .
C111 C116 H116 118.1 .
C122 C121 C126 120.0 .
C122 C121 C1M2 119.7(6) .
C126 C121 C1M2 120.3(6) .
C123 C122 C121 120.0 .
C123 C122 H122 120.0 .
C121 C122 H122 120.0 .
C122 C123 C124 120.0 .
C122 C123 H123 120.0 .
C124 C123 H123 120.0 .
C125 C124 C123 120.0 .
C125 C124 H124 120.0 .
C123 C124 H124 120.0 .
C124 C125 C126 120.0 .
C124 C125 H125 120.0 .
C126 C125 H125 120.0 .
C125 C126 C121 120.0 .
C125 C126 H126 120.0 .
C121 C126 H126 120.0 .
C132 C131 C136 120.4(8) .
C132 C131 C1M3 120.2(8) .
C136 C131 C1M3 119.3(8) .
C133 C132 C131 119.4(10) .
C133 C132 H132 120.3 .
C131 C132 H132 120.3 .
C134 C133 C132 120.5(10) .
C134 C133 H133 119.8 .
C132 C133 H133 119.8 .
C133 C134 C135 120.7(10) .
C133 C134 H134 119.7 .
C135 C134 H134 119.7 .
C136 C135 C134 119.5(10) .
C136 C135 H135 120.2 .
C134 C135 H135 120.2 .
C135 C136 C131 119.2(9) .
C135 C136 H136 120.4 .
C131 C136 H136 120.4 .
C142 C141 C146 112.9(11) .
C142 C141 C1M4 121.1(11) .
C146 C141 C1M4 125.9(10) .
C143 C142 C141 124.8(12) .
C143 C142 H142 117.6 .
C141 C142 H142 117.6 .
C142 C143 C144 120.1(12) .
C142 C143 H143 119.9 .
C144 C143 H143 119.9 .
C145 C144 C143 116.9(11) .
C145 C144 H144 121.5 .
C143 C144 H144 121.5 .
C144 C145 C146 118.9(12) .
C144 C145 H145 120.5 .
C146 C145 H145 120.5 .
C145 C146 C141 126.0(11) .
C145 C146 H146 117.0 .
C141 C146 H146 117.0 .
N24 Zn2 N23 91.7(3) .
N24 Zn2 N22 176.9(3) .
N23 Zn2 N22 88.8(3) .
N24 Zn2 N21 89.4(3) .
N23 Zn2 N21 178.2(3) .
N22 Zn2 N21 90.0(3) .
C2A2 N21 C2A1 105.8(7) .
C2A2 N21 Zn2 127.8(6) .
C2A1 N21 Zn2 126.4(5) .
C2A4 N22 C2A3 105.8(7) .
C2A4 N22 Zn2 126.6(6) .
C2A3 N22 Zn2 127.5(6) .
C2A5 N23 C2A6 106.4(7) .
C2A5 N23 Zn2 126.8(6) .
C2A6 N23 Zn2 125.6(6) .
C2A7 N24 C2A8 106.0(7) .
C2A7 N24 Zn2 125.5(6) .
C2A8 N24 Zn2 128.5(5) .
C2M4 C2A1 N21 127.7(9) .
C2M4 C2A1 C2B1 122.4(9) .
N21 C2A1 C2B1 109.9(7) .
C2B2 C2A2 N21 111.2(8) .
C2B2 C2A2 C2M1 124.6(9) .
N21 C2A2 C2M1 124.2(8) .
N22 C2A3 C2B3 111.8(7) .
N22 C2A3 C2M1 123.6(8) .
C2B3 C2A3 C2M1 124.4(8) .
N22 C2A4 C2M2 126.1(8) .
N22 C2A4 C2B4 109.0(7) .
C2M2 C2A4 C2B4 124.8(8) .
C2M2 C2A5 N23 127.9(8) .
C2M2 C2A5 C2B5 124.2(8) .
N23 C2A5 C2B5 107.8(7) .
C2B6 C2A6 N23 110.3(8) .
C2B6 C2A6 C2M3 124.9(8) .
N23 C2A6 C2M3 124.9(8) .
N24 C2A7 C2M3 129.4(8) .
N24 C2A7 C2B7 110.1(7) .
C2M3 C2A7 C2B7 120.3(7) .
N24 C2A8 C2B8 110.5(7) .
N24 C2A8 C2M4 124.6(7) .
C2B8 C2A8 C2M4 124.9(8) .
C2B2 C2B1 C2A1 103.1(8) .
C2B2 C2B1 H2B1 128.5 .
C2A1 C2B1 H2B1 128.5 .
C2A2 C2B2 C2B1 110.0(8) .
C2A2 C2B2 H2B2 125.0 .
C2B1 C2B2 H2B2 125.0 .
C2B4 C2B3 C2A3 106.0(7) .
C2B4 C2B3 H2B3 127.0 .
C2A3 C2B3 H2B3 127.0 .
C2B3 C2B4 C2A4 107.4(8) .
C2B3 C2B4 H2B4 126.3 .
C2A4 C2B4 H2B4 126.3 .
C2B6 C2B5 C2A5 108.3(8) .
C2B6 C2B5 H2B5 125.8 .
C2A5 C2B5 H2B5 125.8 .
C2B5 C2B6 C2A6 107.1(9) .
C2B5 C2B6 H2B6 126.4 .
C2A6 C2B6 H2B6 126.4 .
C2B8 C2B7 C2A7 105.6(7) .
C2B8 C2B7 H2B7 127.2 .
C2A7 C2B7 H2B7 127.2 .
C2B7 C2B8 C2A8 107.9(7) .
C2B7 C2B8 H2B8 126.1 .
C2A8 C2B8 H2B8 126.1 .
C2A2 C2M1 C2A3 126.6(8) .
C2A2 C2M1 C211 116.8(8) .
C2A3 C2M1 C211 116.5(7) .
C2A5 C2M2 C2A4 123.3(8) .
C2A5 C2M2 C221 120.8(8) .
C2A4 C2M2 C221 115.8(7) .
C2A7 C2M3 C2A6 122.2(8) .
C2A7 C2M3 C231 121.7(7) .
C2A6 C2M3 C231 115.9(7) .
C2A1 C2M4 C2A8 123.3(8) .
C2A1 C2M4 C241 117.6(8) .
C2A8 C2M4 C241 118.9(7) .
C216 C211 C212 119.6(8) .
C216 C211 C2M1 122.3(8) .
C212 C211 C2M1 118.1(7) .
C213 C212 C211 120.3(7) .
C213 C212 N502 123.2(8) .
C211 C212 N502 116.5(7) .
C212 C213 C214 118.8(9) .
C212 C213 H213 120.6 .
C214 C213 H213 120.6 .
C213 C214 C215 120.8(9) .
C213 C214 H214 119.6 .
C215 C214 H214 119.6 .
C216 C215 C214 116.9(8) .
C216 C215 H215 121.6 .
C214 C215 H215 121.6 .
C211 C216 C215 123.5(9) .
C211 C216 H216 118.2 .
C215 C216 H216 118.2 .
C222 C221 C226 120.0 .
C222 C221 C2M2 120.4(6) .
C226 C221 C2M2 119.5(6) .
C221 C222 C223 120.0 .
C221 C222 H222 120.0 .
C223 C222 H222 120.0 .
C222 C223 C224 120.0 .
C222 C223 H223 120.0 .
C224 C223 H223 120.0 .
C223 C224 C225 120.0 .
C223 C224 H224 120.0 .
C225 C224 H224 120.0 .
C226 C225 C224 120.0 .
C226 C225 H225 120.0 .
C224 C225 H225 120.0 .
C225 C226 C221 120.0 .
C225 C226 H226 120.0 .
C221 C226 H226 120.0 .
C232 C231 C236 120.3(9) .
C232 C231 C2M3 119.0(8) .
C236 C231 C2M3 120.7(8) .
C231 C232 C233 119.7(10) .
C231 C232 H232 120.2 .
C233 C232 H232 120.2 .
C234 C233 C232 115.9(10) .
C234 C233 H233 122.0 .
C232 C233 H233 122.0 .
C235 C234 C233 124.1(11) .
C235 C234 H234 118.0 .
C233 C234 H234 118.0 .
C234 C235 C236 118.5(11) .
C234 C235 H235 120.7 .
C236 C235 H235 120.7 .
C235 C236 C231 121.3(10) .
C235 C236 H236 119.3 .
C231 C236 H236 119.3 .
C242 C241 C246 119.5(9) .
C242 C241 C2M4 120.0(8) .
C246 C241 C2M4 120.5(8) .
C241 C242 C243 123.6(10) .
C241 C242 H242 118.2 .
C243 C242 H242 118.2 .
C244 C243 C242 115.9(10) .
C244 C243 H243 122.1 .
C242 C243 H243 122.1 .
C245 C244 C243 121.7(10) .
C245 C244 H244 119.1 .
C243 C244 H244 119.1 .
C244 C245 C246 122.4(10) .
C244 C245 H245 118.8 .
C246 C245 H245 118.8 .
C241 C246 C245 116.8(9) .
C241 C246 H246 121.6 .
C245 C246 H246 121.6 .
C502 C501 C506 121.6(7) .
C502 C501 C507 117.2(7) .
C506 C501 C507 121.1(7) .
C501 C502 C503 117.9(7) .
C501 C502 H502 121.0 .
C503 C502 H502 121.0 .
C504 C503 C502 121.8(7) .
C504 C503 C508 121.0(7) .
C502 C503 C508 117.2(7) .
C503 C504 C505 121.1(8) .
C503 C504 H504 119.5 .
C505 C504 H504 119.5 .
C506 C505 C504 116.1(7) .
C506 C505 C509 126.4(7) .
C504 C505 C509 117.6(7) .
C501 C506 C505 121.4(7) .
C501 C506 H506 119.3 .
C505 C506 H506 119.3 .
O501 C507 N501 119.9(7) .
O501 C507 C501 123.6(7) .
N501 C507 C501 116.5(7) .
O502 C508 N502 125.9(7) .
O502 C508 C503 121.6(7) .
N502 C508 C503 112.4(7) .
C512 C509 C505 112.9(8) .
C512 C509 C511 111.9(8) .
C505 C509 C511 107.6(7) .
C512 C509 C510 107.0(8) .
C505 C509 C510 111.4(8) .
C511 C509 C510 105.9(8) .
C509 C510 H51A 109.5 .
C509 C510 H51B 109.5 .
H51A C510 H51B 109.5 .
C509 C510 H51C 109.5 .
H51A C510 H51C 109.5 .
H51B C510 H51C 109.5 .
C509 C511 H51D 109.5 .
C509 C511 H51E 109.5 .
H51D C511 H51E 109.5 .
C509 C511 H51F 109.5 .
H51D C511 H51F 109.5 .
H51E C511 H51F 109.5 .
C509 C512 H51G 109.5 .
C509 C512 H51H 109.5 .
H51G C512 H51H 109.5 .
C509 C512 H51I 109.5 .
H51G C512 H51I 109.5 .
H51H C512 H51I 109.5 .
C507 N501 C112 130.7(7) .
C507 N501 H50D 114.7 .
C112 N501 H50D 114.7 .
C508 N502 C212 129.9(7) .
C508 N502 H50E 115.0 .
C212 N502 H50E 115.0 .
C507 O501 Zn4 128.0(5) 3_455
C508 O502 Zn3 126.5(5) .
N32 Zn3 N33 90.0(3) .
N32 Zn3 N34 166.0(3) .
N33 Zn3 N34 88.8(3) .
N32 Zn3 N31 89.5(3) .
N33 Zn3 N31 167.0(3) .
N34 Zn3 N31 88.6(3) .
N32 Zn3 O502 85.8(2) .
N33 Zn3 O502 98.0(2) .
N34 Zn3 O502 108.2(2) .
N31 Zn3 O502 95.0(2) .
C3A1 N31 C3A2 107.8(6) .
C3A1 N31 Zn3 127.6(5) .
C3A2 N31 Zn3 124.5(5) .
C3A3 N32 C3A4 106.3(7) .
C3A3 N32 Zn3 126.8(6) .
C3A4 N32 Zn3 126.5(6) .
C3A6 N33 C3A5 103.6(7) .
C3A6 N33 Zn3 129.8(6) .
C3A5 N33 Zn3 126.0(5) .
C3A8 N34 C3A7 107.5(7) .
C3A8 N34 Zn3 127.1(5) .
C3A7 N34 Zn3 125.2(6) .
N31 C3A1 C3M4 125.0(7) .
N31 C3A1 C3B1 109.5(7) .
C3M4 C3A1 C3B1 125.5(7) .
C3M1 C3A2 N31 125.7(7) .
C3M1 C3A2 C3B2 127.9(8) .
N31 C3A2 C3B2 106.4(6) .
N32 C3A3 C3M1 126.3(7) .
N32 C3A3 C3B3 111.6(7) .
C3M1 C3A3 C3B3 122.0(7) .
C3M2 C3A4 N32 125.4(7) .
C3M2 C3A4 C3B4 125.7(8) .
N32 C3A4 C3B4 108.6(7) .
N33 C3A5 C3B5 110.3(7) .
N33 C3A5 C3M2 124.9(8) .
C3B5 C3A5 C3M2 124.8(8) .
N33 C3A6 C3B6 112.0(7) .
N33 C3A6 C3M3 121.7(8) .
C3B6 C3A6 C3M3 126.2(8) .
C3M3 C3A7 N34 128.4(8) .
C3M3 C3A7 C3B7 124.9(9) .
N34 C3A7 C3B7 106.6(8) .
N34 C3A8 C3M4 125.8(7) .
N34 C3A8 C3B8 109.4(7) .
C3M4 C3A8 C3B8 124.8(8) .
C3B2 C3B1 C3A1 106.9(8) .
C3B2 C3B1 H3B1 126.6 .
C3A1 C3B1 H3B1 126.6 .
C3B1 C3B2 C3A2 109.5(8) .
C3B1 C3B2 H3B2 125.3 .
C3A2 C3B2 H3B2 125.3 .
C3B4 C3B3 C3A3 104.9(7) .
C3B4 C3B3 H3B3 127.5 .
C3A3 C3B3 H3B3 127.5 .
C3B3 C3B4 C3A4 108.5(7) .
C3B3 C3B4 H3B4 125.7 .
C3A4 C3B4 H3B4 125.7 .
C3B6 C3B5 C3A5 108.2(8) .
C3B6 C3B5 H3B5 125.9 .
C3A5 C3B5 H3B5 125.9 .
C3B5 C3B6 C3A6 105.9(8) .
C3B5 C3B6 H3B6 127.1 .
C3A6 C3B6 H3B6 127.1 .
C3B8 C3B7 C3A7 109.0(8) .
C3B8 C3B7 H3B7 125.5 .
C3A7 C3B7 H3B7 125.5 .
C3B7 C3B8 C3A8 107.2(8) .
C3B7 C3B8 H3B8 126.4 .
C3A8 C3B8 H3B8 126.4 .
C3A2 C3M1 C3A3 125.5(7) .
C3A2 C3M1 C311 116.7(7) .
C3A3 C3M1 C311 117.6(7) .
C3A4 C3M2 C3A5 125.9(8) .
C3A4 C3M2 C321 115.6(8) .
C3A5 C3M2 C321 118.5(8) .
C3A7 C3M3 C3A6 124.9(8) .
C3A7 C3M3 C331 119.7(8) .
C3A6 C3M3 C331 115.2(7) .
C3A1 C3M4 C3A8 125.5(7) .
C3A1 C3M4 C341 116.8(8) .
C3A8 C3M4 C341 117.7(8) .
C312 C311 C316 119.4(7) .
C312 C311 C3M1 119.5(7) .
C316 C311 C3M1 121.0(7) .
N601 C312 C313 122.7(7) .
N601 C312 C311 118.8(7) .
C313 C312 C311 118.5(7) .
C314 C313 C312 119.4(9) .
C314 C313 H313 120.3 .
C312 C313 H313 120.3 .
C313 C314 C315 123.3(10) .
C313 C314 H314 118.3 .
C315 C314 H314 118.3 .
C316 C315 C314 117.9(10) .
C316 C315 H315 121.0 .
C314 C315 H315 121.0 .
C315 C316 C311 121.4(9) .
C315 C316 H316 119.3 .
C311 C316 H316 119.3 .
C322 C321 C326 116.2(9) .
C322 C321 C3M2 121.7(9) .
C326 C321 C3M2 122.1(9) .
C321 C322 C323 123.0(11) .
C321 C322 H322 118.5 .
C323 C322 H322 118.5 .
C324 C323 C322 120.8(11) .
C324 C323 H323 119.6 .
C322 C323 H323 119.6 .
C323 C324 C325 118.7(10) .
C323 C324 H324 120.6 .
C325 C324 H324 120.6 .
C324 C325 C326 118.7(11) .
C324 C325 H325 120.6 .
C326 C325 H325 120.6 .
C321 C326 C325 122.5(11) .
C321 C326 H326 118.8 .
C325 C326 H326 118.8 .
C336 C331 C3M3 122.6(9) .
C336 C331 C332 116.2(9) .
C3M3 C331 C332 121.0(8) .
C333 C332 C331 118.9(10) .
C333 C332 H332 120.5 .
C331 C332 H332 120.5 .
C332 C333 C334 120.7(12) .
C332 C333 H333 119.7 .
C334 C333 H333 119.7 .
C333 C334 C335 121.0(11) .
C333 C334 H334 119.5 .
C335 C334 H334 119.5 .
C334 C335 C336 120.9(11) .
C334 C335 H335 119.5 .
C336 C335 H335 119.5 .
C331 C336 C335 121.2(10) .
C331 C336 H336 119.4 .
C335 C336 H336 119.4 .
C346 C341 C342 118.3(10) .
C346 C341 C3M4 122.8(10) .
C342 C341 C3M4 118.9(9) .
C343 C342 C341 119.2(10) .
C343 C342 H342 120.4 .
C341 C342 H342 120.4 .
C344 C343 C342 119.6(11) .
C344 C343 H343 120.2 .
C342 C343 H343 120.2 .
C345 C344 C343 118.0(10) .
C345 C344 H344 121.0 .
C343 C344 H344 121.0 .
C344 C345 C346 123.5(10) .
C344 C345 H345 118.2 .
C346 C345 H345 118.2 .
C341 C346 C345 121.1(11) .
C341 C346 H346 119.4 .
C345 C346 H346 119.4 .
N42 Zn4 N44 166.3(3) .
N42 Zn4 N43 88.1(3) .
N44 Zn4 N43 88.5(3) .
N42 Zn4 N41 91.7(3) .
N44 Zn4 N41 87.9(3) .
N43 Zn4 N41 164.1(3) .
N42 Zn4 O501 97.1(3) 3_545
N44 Zn4 O501 96.6(3) 3_545
N43 Zn4 O501 99.9(2) 3_545
N41 Zn4 O501 95.9(2) 3_545
C4A1 N41 C4A2 109.6(7) .
C4A1 N41 Zn4 128.8(6) .
C4A2 N41 Zn4 121.0(5) .
C4A3 N42 C4A4 108.0(7) .
C4A3 N42 Zn4 124.1(5) .
C4A4 N42 Zn4 127.8(6) .
C4A5 N43 C4A6 103.4(7) .
C4A5 N43 Zn4 127.9(6) .
C4A6 N43 Zn4 126.9(5) .
C4A7 N44 C4A8 105.0(7) .
C4A7 N44 Zn4 128.3(6) .
C4A8 N44 Zn4 126.6(6) .
N41 C4A1 C4B1 109.2(8) .
N41 C4A1 C4M2 124.0(8) .
C4B1 C4A1 C4M2 126.4(8) .
C4M1 C4A2 N41 128.3(8) .
C4M1 C4A2 C4B2 126.6(8) .
N41 C4A2 C4B2 105.1(7) .
N42 C4A3 C4M1 129.3(8) .
N42 C4A3 C4B3 109.0(7) .
C4M1 C4A3 C4B3 121.5(8) .
N42 C4A4 C4M4 125.7(8) .
N42 C4A4 C4B4 107.9(8) .
C4M4 C4A4 C4B4 126.3(8) .
N43 C4A5 C4M4 124.2(7) .
N43 C4A5 C4B5 114.0(7) .
C4M4 C4A5 C4B5 121.8(7) .
N43 C4A6 C4M3 124.2(7) .
N43 C4A6 C4B6 109.5(7) .
C4M3 C4A6 C4B6 126.3(8) .
N44 C4A7 C4B7 111.1(8) .
N44 C4A7 C4M3 125.6(8) .
C4B7 C4A7 C4M3 123.1(9) .
N44 C4A8 C4M2 126.3(8) .
N44 C4A8 C4B8 110.2(8) .
C4M2 C4A8 C4B8 123.2(8) .
C4B2 C4B1 C4A1 109.1(7) .
C4B2 C4B1 H4B1 125.5 .
C4A1 C4B1 H4B1 125.5 .
C4B1 C4B2 C4A2 106.9(7) .
C4B1 C4B2 H4B2 126.5 .
C4A2 C4B2 H4B2 126.5 .
C4B4 C4B3 C4A3 105.7(8) .
C4B4 C4B3 H4B3 127.2 .
C4A3 C4B3 H4B3 127.2 .
C4B3 C4B4 C4A4 109.2(8) .
C4B3 C4B4 H4B4 125.4 .
C4A4 C4B4 H4B4 125.4 .
C4B6 C4B5 C4A5 103.9(8) .
C4B6 C4B5 H4B5 128.0 .
C4A5 C4B5 H4B5 128.0 .
C4B5 C4B6 C4A6 109.1(8) .
C4B5 C4B6 H4B6 125.5 .
C4A6 C4B6 H4B6 125.5 .
C4B8 C4B7 C4A7 108.3(9) .
C4B8 C4B7 H4B7 125.8 .
C4A7 C4B7 H4B7 125.8 .
C4B7 C4B8 C4A8 105.2(8) .
C4B7 C4B8 H4B8 127.4 .
C4A8 C4B8 H4B8 127.4 .
C4A2 C4M1 C4A3 123.9(8) .
C4A2 C4M1 C411 117.6(8) .
C4A3 C4M1 C411 118.5(8) .
C4A1 C4M2 C4A8 124.8(7) .
C4A1 C4M2 C421 119.3(8) .
C4A8 C4M2 C421 115.9(8) .
C4A6 C4M3 C4A7 124.2(8) .
C4A6 C4M3 C431 118.6(8) .
C4A7 C4M3 C431 117.0(8) .
C4A4 C4M4 C4A5 124.1(7) .
C4A4 C4M4 C441 116.2(7) .
C4A5 C4M4 C441 119.6(7) .
C416 C411 C412 118.3(9) .
C416 C411 C4M1 120.7(8) .
C412 C411 C4M1 120.8(8) .
N602 C412 C413 124.5(8) .
N602 C412 C411 117.9(8) .
C413 C412 C411 117.7(8) .
C414 C413 C412 122.2(9) .
C414 C413 H413 118.9 .
C412 C413 H413 118.9 .
C413 C414 C415 121.4(10) .
C413 C414 H414 119.3 .
C415 C414 H414 119.3 .
C414 C415 C416 118.4(10) .
C414 C415 H415 120.8 .
C416 C415 H415 120.8 .
C415 C416 C411 121.9(9) .
C415 C416 H416 119.1 .
C411 C416 H416 119.1 .
C422 C421 C426 117.5(8) .
C422 C421 C4M2 121.9(8) .
C426 C421 C4M2 120.6(8) .
C423 C422 C421 124.2(9) .
C423 C422 H422 117.9 .
C421 C422 H422 117.9 .
C422 C423 C424 117.3(9) .
C422 C423 H423 121.3 .
C424 C423 H423 121.3 .
C425 C424 C423 121.3(9) .
C425 C424 H424 119.4 .
C423 C424 H424 119.4 .
C424 C425 C426 117.3(9) .
C424 C425 H425 121.4 .
C426 C425 H425 121.4 .
C421 C426 C425 122.0(9) .
C421 C426 H426 119.0 .
C425 C426 H426 119.0 .
C436 C431 C432 119.0(10) .
C436 C431 C4M3 123.5(10) .
C432 C431 C4M3 117.1(9) .
C433 C432 C431 120.4(10) .
C433 C432 H432 119.8 .
C431 C432 H432 119.8 .
C432 C433 C434 119.0(11) .
C432 C433 H433 120.5 .
C434 C433 H433 120.5 .
C435 C434 C433 119.8(11) .
C435 C434 H434 120.1 .
C433 C434 H434 120.1 .
C434 C435 C436 119.0(11) .
C434 C435 H435 120.5 .
C436 C435 H435 120.5 .
C431 C436 C435 122.3(11) .
C431 C436 H436 118.9 .
C435 C436 H436 118.9 .
C446 C441 C442 117.2(8) .
C446 C441 C4M4 122.3(8) .
C442 C441 C4M4 120.4(8) .
C443 C442 C441 122.9(10) .
C443 C442 H442 118.6 .
C441 C442 H442 118.6 .
C442 C443 C444 117.9(10) .
C442 C443 H443 121.1 .
C444 C443 H443 121.1 .
C445 C444 C443 121.1(10) .
C445 C444 H444 119.5 .
C443 C444 H444 119.5 .
C444 C445 C446 119.0(9) .
C444 C445 H445 120.5 .
C446 C445 H445 120.5 .
C441 C446 C445 122.0(9) .
C441 C446 H446 119.0 .
C445 C446 H446 119.0 .
C602 C601 C606 121.3(8) .
C602 C601 C607 115.9(7) .
C606 C601 C607 122.8(7) .
C601 C602 C603 121.6(8) .
C601 C602 H602 119.2 .
C603 C602 H602 119.2 .
C604 C603 C602 117.8(8) .
C604 C603 C608 124.6(8) .
C602 C603 C608 117.4(8) .
C603 C604 C605 121.7(8) .
C603 C604 H604 119.1 .
C605 C604 H604 119.1 .
C604 C605 C606 117.1(7) .
C604 C605 C609 120.2(8) .
C606 C605 C609 122.4(7) .
C601 C606 C605 120.3(8) .
C601 C606 H606 119.8 .
C605 C606 H606 119.8 .
O601 C607 N601 123.7(8) .
O601 C607 C601 121.8(7) .
N601 C607 C601 114.6(7) .
O602 C608 N602 120.8(8) .
O602 C608 C603 122.5(8) .
N602 C608 C603 116.6(8) .
C611 C609 C610 109.1(9) .
C611 C609 C605 109.7(8) .
C610 C609 C605 113.4(8) .
C611 C609 C612 108.1(9) .
C610 C609 C612 107.6(9) .
C605 C609 C612 108.8(8) .
C609 C610 H61A 109.5 .
C609 C610 H61B 109.5 .
H61A C610 H61B 109.5 .
C609 C610 H61C 109.5 .
H61A C610 H61C 109.5 .
H61B C610 H61C 109.5 .
C609 C611 H61D 109.5 .
C609 C611 H61E 109.5 .
H61D C611 H61E 109.5 .
C609 C611 H61F 109.5 .
H61D C611 H61F 109.5 .
H61E C611 H61F 109.5 .
C609 C612 H61G 109.5 .
C609 C612 H61H 109.5 .
H61G C612 H61H 109.5 .
C609 C612 H61I 109.5 .
H61G C612 H61I 109.5 .
H61H C612 H61I 109.5 .
C607 N601 C312 127.7(7) .
C607 N601 H60D 116.2 .
C312 N601 H60D 116.2 .
C412 N602 C608 131.9(8) .
C412 N602 H60E 114.1 .
C608 N602 H60E 114.1 .
C607 O601 Zn1 140.1(6) 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N11 2.021(7) .
Zn1 N14 2.052(7) .
Zn1 N13 2.055(7) .
Zn1 N12 2.076(6) .
Zn1 O601 2.140(6) 3_445
N11 C1A1 1.362(12) .
N11 C1A2 1.384(11) .
N12 C1A4 1.357(10) .
N12 C1A3 1.361(11) .
N13 C1A6 1.350(11) .
N13 C1A5 1.411(11) .
N14 C1A7 1.360(11) .
N14 C1A8 1.368(10) .
C1A1 C1M4 1.387(13) .
C1A1 C1B1 1.486(14) .
C1A2 C1M1 1.433(12) .
C1A2 C1B2 1.467(13) .
C1A3 C1M1 1.393(12) .
C1A3 C1B3 1.482(12) .
C1A4 C1B4 1.417(12) .
C1A4 C1M2 1.420(12) .
C1A5 C1M2 1.409(13) .
C1A5 C1B5 1.413(13) .
C1A6 C1M3 1.416(13) .
C1A6 C1B6 1.445(13) .
C1A7 C1M3 1.350(13) .
C1A7 C1B7 1.435(12) .
C1A8 C1M4 1.421(13) .
C1A8 C1B8 1.429(13) .
C1B1 C1B2 1.345(13) .
C1B1 H1B1 0.9300 .
C1B2 H1B2 0.9300 .
C1B3 C1B4 1.323(13) .
C1B3 H1B3 0.9300 .
C1B4 H1B4 0.9300 .
C1B5 C1B6 1.394(13) .
C1B5 H1B5 0.9300 .
C1B6 H1B6 0.9300 .
C1B7 C1B8 1.393(14) .
C1B7 H1B7 0.9300 .
C1B8 H1B8 0.9300 .
C1M1 C111 1.443(12) .
C1M2 C121 1.517(10) .
C1M3 C131 1.537(12) .
C1M4 C141 1.501(15) .
C111 C112 1.398(12) .
C111 C116 1.433(12) .
C112 C113 1.348(12) .
C112 N501 1.415(10) .
C113 C114 1.388(12) .
C113 H113 0.9300 .
C114 C115 1.428(14) .
C114 H114 0.9300 .
C115 C116 1.292(13) .
C115 H115 0.9300 .
C116 H116 0.9300 .
C121 C122 1.3900 .
C121 C126 1.3900 .
C122 C123 1.3900 .
C122 H122 0.9300 .
C123 C124 1.3900 .
C123 H123 0.9300 .
C124 C125 1.3900 .
C124 H124 0.9300 .
C125 C126 1.3900 .
C125 H125 0.9300 .
C126 H126 0.9300 .
C131 C132 1.398(13) .
C131 C136 1.412(13) .
C132 C133 1.391(14) .
C132 H132 0.9300 .
C133 C134 1.363(15) .
C133 H133 0.9300 .
C134 C135 1.423(15) .
C134 H134 0.9300 .
C135 C136 1.378(14) .
C135 H135 0.9300 .
C136 H136 0.9300 .
C141 C142 1.338(16) .
C141 C146 1.357(16) .
C142 C143 1.296(16) .
C142 H142 0.9300 .
C143 C144 1.418(17) .
C143 H143 0.9300 .
C144 C145 1.322(16) .
C144 H144 0.9300 .
C145 C146 1.336(16) .
C145 H145 0.9300 .
C146 H146 0.9300 .
Zn2 N24 2.009(7) .
Zn2 N23 2.031(7) .
Zn2 N22 2.044(8) .
Zn2 N21 2.050(6) .
N21 C2A2 1.374(11) .
N21 C2A1 1.381(11) .
N22 C2A4 1.334(11) .
N22 C2A3 1.391(11) .
N23 C2A5 1.363(11) .
N23 C2A6 1.406(11) .
N24 C2A7 1.353(10) .
N24 C2A8 1.395(11) .
C2A1 C2M4 1.377(12) .
C2A1 C2B1 1.464(13) .
C2A2 C2B2 1.352(13) .
C2A2 C2M1 1.418(12) .
C2A3 C2B3 1.395(12) .
C2A3 C2M1 1.433(12) .
C2A4 C2M2 1.454(12) .
C2A4 C2B4 1.470(12) .
C2A5 C2M2 1.315(12) .
C2A5 C2B5 1.465(13) .
C2A6 C2B6 1.403(14) .
C2A6 C2M3 1.446(12) .
C2A7 C2M3 1.404(11) .
C2A7 C2B7 1.486(12) .
C2A8 C2B8 1.422(12) .
C2A8 C2M4 1.438(12) .
C2B1 C2B2 1.396(12) .
C2B1 H2B1 0.9300 .
C2B2 H2B2 0.9300 .
C2B3 C2B4 1.349(12) .
C2B3 H2B3 0.9300 .
C2B4 H2B4 0.9300 .
C2B5 C2B6 1.344(14) .
C2B5 H2B5 0.9300 .
C2B6 H2B6 0.9300 .
C2B7 C2B8 1.357(12) .
C2B7 H2B7 0.9300 .
C2B8 H2B8 0.9300 .
C2M1 C211 1.486(12) .
C2M2 C221 1.491(9) .
C2M3 C231 1.482(12) .
C2M4 C241 1.513(12) .
C211 C216 1.337(12) .
C211 C212 1.404(11) .
C212 C213 1.390(12) .
C212 N502 1.427(10) .
C213 C214 1.395(13) .
C213 H213 0.9300 .
C214 C215 1.425(14) .
C214 H214 0.9300 .
C215 C216 1.384(13) .
C215 H215 0.9300 .
C216 H216 0.9300 .
C221 C222 1.3900 .
C221 C226 1.3900 .
C222 C223 1.3900 .
C222 H222 0.9300 .
C223 C224 1.3900 .
C223 H223 0.9300 .
C224 C225 1.3900 .
C224 H224 0.9300 .
C225 C226 1.3900 .
C225 H225 0.9300 .
C226 H226 0.9300 .
C231 C232 1.362(13) .
C231 C236 1.404(13) .
C232 C233 1.436(14) .
C232 H232 0.9300 .
C233 C234 1.404(17) .
C233 H233 0.9300 .
C234 C235 1.349(17) .
C234 H234 0.9300 .
C235 C236 1.351(15) .
C235 H235 0.9300 .
C236 H236 0.9300 .
C241 C242 1.320(13) .
C241 C246 1.390(13) .
C242 C243 1.409(15) .
C242 H242 0.9300 .
C243 C244 1.366(15) .
C243 H243 0.9300 .
C244 C245 1.314(15) .
C244 H244 0.9300 .
C245 C246 1.404(14) .
C245 H245 0.9300 .
C246 H246 0.9300 .
C501 C502 1.379(10) .
C501 C506 1.387(11) .
C501 C507 1.469(11) .
C502 C503 1.412(11) .
C502 H502 0.9300 .
C503 C504 1.372(11) .
C503 C508 1.512(10) .
C504 C505 1.431(11) .
C504 H504 0.9300 .
C505 C506 1.427(11) .
C505 C509 1.496(13) .
C506 H506 0.9300 .
C507 O501 1.244(10) .
C507 N501 1.360(10) .
C508 O502 1.229(9) .
C508 N502 1.354(10) .
C509 C512 1.480(14) .
C509 C511 1.556(15) .
C509 C510 1.614(12) .
C510 H51A 0.9600 .
C510 H51B 0.9600 .
C510 H51C 0.9600 .
C511 H51D 0.9600 .
C511 H51E 0.9600 .
C511 H51F 0.9600 .
C512 H51G 0.9600 .
C512 H51H 0.9600 .
C512 H51I 0.9600 .
N501 H50D 0.8600 .
N502 H50E 0.8600 .
O501 Zn4 2.184(6) 3_455
O502 Zn3 2.166(6) .
Zn3 N32 2.043(7) .
Zn3 N33 2.046(7) .
Zn3 N34 2.053(7) .
Zn3 N31 2.063(7) .
N31 C3A1 1.364(10) .
N31 C3A2 1.415(10) .
N32 C3A3 1.321(11) .
N32 C3A4 1.385(10) .
N33 C3A6 1.355(11) .
N33 C3A5 1.373(10) .
N34 C3A8 1.365(11) .
N34 C3A7 1.392(12) .
C3A1 C3M4 1.391(11) .
C3A1 C3B1 1.428(12) .
C3A2 C3M1 1.349(11) .
C3A2 C3B2 1.426(12) .
C3A3 C3M1 1.428(12) .
C3A3 C3B3 1.487(11) .
C3A4 C3M2 1.382(13) .
C3A4 C3B4 1.463(11) .
C3A5 C3B5 1.393(13) .
C3A5 C3M2 1.428(12) .
C3A6 C3B6 1.397(12) .
C3A6 C3M3 1.478(12) .
C3A7 C3M3 1.340(12) .
C3A7 C3B7 1.452(12) .
C3A8 C3M4 1.405(12) .
C3A8 C3B8 1.435(11) .
C3B1 C3B2 1.355(13) .
C3B1 H3B1 0.9300 .
C3B2 H3B2 0.9300 .
C3B3 C3B4 1.318(12) .
C3B3 H3B3 0.9300 .
C3B4 H3B4 0.9300 .
C3B5 C3B6 1.326(12) .
C3B5 H3B5 0.9300 .
C3B6 H3B6 0.9300 .
C3B7 C3B8 1.327(13) .
C3B7 H3B7 0.9300 .
C3B8 H3B8 0.9300 .
C3M1 C311 1.510(11) .
C3M2 C321 1.494(12) .
C3M3 C331 1.497(13) .
C3M4 C341 1.504(13) .
C311 C312 1.417(11) .
C311 C316 1.419(12) .
C312 N601 1.367(10) .
C312 C313 1.409(12) .
C313 C314 1.314(14) .
C313 H313 0.9300 .
C314 C315 1.448(15) .
C314 H314 0.9300 .
C315 C316 1.315(14) .
C315 H315 0.9300 .
C316 H316 0.9300 .
C321 C322 1.359(14) .
C321 C326 1.382(14) .
C322 C323 1.367(15) .
C322 H322 0.9300 .
C323 C324 1.365(17) .
C323 H323 0.9300 .
C324 C325 1.386(16) .
C324 H324 0.9300 .
C325 C326 1.398(14) .
C325 H325 0.9300 .
C326 H326 0.9300 .
C331 C336 1.351(14) .
C331 C332 1.529(15) .
C332 C333 1.324(15) .
C332 H332 0.9300 .
C333 C334 1.362(17) .
C333 H333 0.9300 .
C334 C335 1.369(16) .
C334 H334 0.9300 .
C335 C336 1.374(15) .
C335 H335 0.9300 .
C336 H336 0.9300 .
C341 C346 1.314(14) .
C341 C342 1.407(15) .
C342 C343 1.394(14) .
C342 H342 0.9300 .
C343 C344 1.393(15) .
C343 H343 0.9300 .
C344 C345 1.292(15) .
C344 H344 0.9300 .
C345 C346 1.376(14) .
C345 H345 0.9300 .
C346 H346 0.9300 .
Zn4 N42 2.034(7) .
Zn4 N44 2.047(7) .
Zn4 N43 2.051(7) .
Zn4 N41 2.101(7) .
Zn4 O501 2.184(6) 3_545
N41 C4A1 1.332(10) .
N41 C4A2 1.427(12) .
N42 C4A3 1.360(11) .
N42 C4A4 1.363(10) .
N43 C4A5 1.344(10) .
N43 C4A6 1.402(11) .
N44 C4A7 1.358(12) .
N44 C4A8 1.370(11) .
C4A1 C4B1 1.411(12) .
C4A1 C4M2 1.414(12) .
C4A2 C4M1 1.359(12) .
C4A2 C4B2 1.467(12) .
C4A3 C4M1 1.397(11) .
C4A3 C4B3 1.464(12) .
C4A4 C4M4 1.398(12) .
C4A4 C4B4 1.445(13) .
C4A5 C4M4 1.430(12) .
C4A5 C4B5 1.453(12) .
C4A6 C4M3 1.412(12) .
C4A6 C4B6 1.441(12) .
C4A7 C4B7 1.406(13) .
C4A7 C4M3 1.431(13) .
C4A8 C4M2 1.426(12) .
C4A8 C4B8 1.455(13) .
C4B1 C4B2 1.364(12) .
C4B1 H4B1 0.9300 .
C4B2 H4B2 0.9300 .
C4B3 C4B4 1.331(13) .
C4B3 H4B3 0.9300 .
C4B4 H4B4 0.9300 .
C4B5 C4B6 1.334(12) .
C4B5 H4B5 0.9300 .
C4B6 H4B6 0.9300 .
C4B7 C4B8 1.339(14) .
C4B7 H4B7 0.9300 .
C4B8 H4B8 0.9300 .
C4M1 C411 1.448(13) .
C4M2 C421 1.477(11) .
C4M3 C431 1.493(13) .
C4M4 C441 1.489(10) .
C411 C416 1.405(13) .
C411 C412 1.438(12) .
C412 N602 1.334(11) .
C412 C413 1.396(13) .
C413 C414 1.357(14) .
C413 H413 0.9300 .
C414 C415 1.384(14) .
C414 H414 0.9300 .
C415 C416 1.389(15) .
C415 H415 0.9300 .
C416 H416 0.9300 .
C421 C422 1.381(12) .
C421 C426 1.388(12) .
C422 C423 1.380(13) .
C422 H422 0.9300 .
C423 C424 1.419(15) .
C423 H423 0.9300 .
C424 C425 1.408(15) .
C424 H424 0.9300 .
C425 C426 1.429(12) .
C425 H425 0.9300 .
C426 H426 0.9300 .
C431 C436 1.286(14) .
C431 C432 1.418(14) .
C432 C433 1.358(14) .
C432 H432 0.9300 .
C433 C434 1.399(18) .
C433 H433 0.9300 .
C434 C435 1.352(19) .
C434 H434 0.9300 .
C435 C436 1.409(16) .
C435 H435 0.9300 .
C436 H436 0.9300 .
C441 C446 1.362(12) .
C441 C442 1.397(13) .
C442 C443 1.370(15) .
C442 H442 0.9300 .
C443 C444 1.403(16) .
C443 H443 0.9300 .
C444 C445 1.361(15) .
C444 H444 0.9300 .
C445 C446 1.405(12) .
C445 H445 0.9300 .
C446 H446 0.9300 .
C601 C602 1.344(12) .
C601 C606 1.367(12) .
C601 C607 1.559(12) .
C602 C603 1.411(12) .
C602 H602 0.9300 .
C603 C604 1.394(12) .
C603 C608 1.440(13) .
C604 C605 1.402(12) .
C604 H604 0.9300 .
C605 C606 1.435(12) .
C605 C609 1.524(11) .
C606 H606 0.9300 .
C607 O601 1.215(10) .
C607 N601 1.329(10) .
C608 O602 1.236(11) .
C608 N602 1.406(11) .
C609 C611 1.477(15) .
C609 C610 1.514(14) .
C609 C612 1.556(14) .
C610 H61A 0.9600 .
C610 H61B 0.9600 .
C610 H61C 0.9600 .
C611 H61D 0.9600 .
C611 H61E 0.9600 .
C611 H61F 0.9600 .
C612 H61G 0.9600 .
C612 H61H 0.9600 .
C612 H61I 0.9600 .
N601 H60D 0.8600 .
N602 H60E 0.8600 .
O601 Zn1 2.140(6) 3
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 -0.028 0.701 0.063 6451 1831 ' '
