#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/98/7009880.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_7009880
loop_
_publ_author_name
'Shukla, Atindra D.'
'Dave, Paresh C.'
'Suresh, Eringathodi'
'Das, Amitava'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Multicomponent Zn-tetraphenylporphyrins: syntheses, characterization
 and their self assembly in the solid state
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4459
_journal_paper_doi               10.1039/b004211k
_journal_year                    2000
_chemical_formula_sum            'C97 H74 N8 Zn1.5'
_chemical_formula_weight         1449.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.60(3)
_cell_angle_beta                 92.23(5)
_cell_angle_gamma                102.99(5)
_cell_formula_units_Z            2
_cell_length_a                   11.065(9)
_cell_length_b                   13.425(5)
_cell_length_c                   28.068(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      7
_cell_volume                     4027(4)
_computing_cell_refinement       CAD4-PC
_computing_data_collection       CAD4-PC
_computing_data_reduction        NRCVAX
_computing_molecular_graphics    PLUTON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  CAD-4
_diffrn_measurement_method       'OMEGA-TWO THETA '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK/a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1398
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10245
_diffrn_reflns_theta_full        22.44
_diffrn_reflns_theta_max         22.44
_diffrn_reflns_theta_min         2.00
_diffrn_standards_interval_time  1Hr
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.502
_exptl_crystal_colour            WINE-RED
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1514
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.292
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     700
_refine_ls_number_reflns         10245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1734
_refine_ls_R_factor_gt           0.1052
_refine_ls_shift/su_max          0.237
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2785
_refine_ls_wR_factor_ref         0.3166
_reflns_number_gt                5085
_reflns_number_total             10245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004211k.txt
_cod_data_source_block           991das5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C97 H74 N8 Zn1.50'
_cod_database_code               7009880
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.39153(10) 0.68014(7) 0.86321(4) 0.0443(4) Uani 1 d . . .
N1 N -0.5343(7) 0.6297(5) 0.9048(3) 0.049(2) Uani 1 d . . .
N2 N -0.4118(7) 0.8291(5) 0.8799(2) 0.048(2) Uani 1 d . . .
N3 N -0.2210(8) 0.7405(5) 0.8405(3) 0.051(2) Uani 1 d . . .
N4 N -0.3419(7) 0.5420(6) 0.8651(3) 0.0452(19) Uani 1 d . . .
C5 C -0.4125(9) 0.4538(7) 0.8819(3) 0.043(2) Uani 1 d . . .
C6 C -0.5220(10) 0.4494(7) 0.9044(3) 0.052(3) Uani 1 d . . .
C25 C -0.5878(7) 0.3467(4) 0.9194(2) 0.061(3) Uani 1 d G . .
C26 C -0.5654(7) 0.3218(5) 0.9651(2) 0.103(5) Uani 1 d G . .
H26 H -0.5095 0.3683 0.9872 0.124 Uiso 1 calc R . .
C27 C -0.6267(8) 0.2273(6) 0.9778(2) 0.114(5) Uani 1 d G . .
H27 H -0.6117 0.2106 1.0084 0.137 Uiso 1 calc R . .
C28 C -0.7102(8) 0.1577(5) 0.9448(3) 0.092(4) Uani 1 d G . .
H28 H -0.7512 0.0945 0.9533 0.110 Uiso 1 calc R . .
C29 C -0.7326(8) 0.1827(5) 0.8991(3) 0.129(6) Uani 1 d G . .
H29 H -0.7885 0.1362 0.8770 0.155 Uiso 1 calc R . .
C30 C -0.6713(8) 0.2772(6) 0.8864(2) 0.113(5) Uani 1 d G . .
H30 H -0.6863 0.2939 0.8558 0.136 Uiso 1 calc R . .
C7 C -0.5780(8) 0.5313(7) 0.9164(3) 0.044(2) Uani 1 d . . .
C8 C -0.6862(11) 0.5247(8) 0.9405(4) 0.065(3) Uani 1 d . . .
H8 H -0.7322 0.4655 0.9511 0.078 Uiso 1 calc R . .
C9 C -0.7143(9) 0.6199(8) 0.9459(3) 0.055(3) Uani 1 d . . .
H9 H -0.7805 0.6393 0.9609 0.066 Uiso 1 calc R . .
C10 C -0.6137(9) 0.6836(7) 0.9222(3) 0.047(2) Uani 1 d . . .
C11 C -0.6114(10) 0.7918(7) 0.9209(3) 0.048(2) Uani 1 d . . .
C31 C -0.7089(6) 0.8350(5) 0.9418(3) 0.051(3) Uani 1 d G . .
C32 C -0.6895(7) 0.8860(6) 0.9884(3) 0.080(4) Uani 1 d G . .
H32 H -0.6124 0.8967 1.0050 0.096 Uiso 1 calc R . .
C33 C -0.7854(10) 0.9212(5) 1.0102(2) 0.089(4) Uani 1 d G . .
H33 H -0.7725 0.9553 1.0414 0.107 Uiso 1 calc R . .
C34 C -0.9007(9) 0.9053(6) 0.9854(4) 0.095(4) Uani 1 d G . .
H34 H -0.9649 0.9288 1.0000 0.114 Uiso 1 calc R . .
C35 C -0.9202(6) 0.8543(7) 0.9388(4) 0.089(4) Uani 1 d G . .
H35 H -0.9973 0.8436 0.9222 0.107 Uiso 1 calc R . .
C36 C -0.8243(8) 0.8191(6) 0.9170(2) 0.083(4) Uani 1 d G . .
H36 H -0.8372 0.7850 0.8858 0.100 Uiso 1 calc R . .
C12 C -0.5098(9) 0.8563(7) 0.9003(3) 0.043(2) Uani 1 d . . .
C13 C -0.5055(10) 0.9665(7) 0.8969(3) 0.057(3) Uani 1 d . . .
H13 H -0.5629 1.0039 0.9072 0.069 Uiso 1 calc R . .
C14 C -0.3990(10) 1.0003(8) 0.8753(4) 0.063(3) Uani 1 d . . .
H14 H -0.3678 1.0676 0.8692 0.075 Uiso 1 calc R . .
C15 C -0.3432(9) 0.9167(7) 0.8637(3) 0.049(2) Uani 1 d . . .
C16 C -0.2322(9) 0.9222(7) 0.8420(3) 0.047(3) Uani 1 d . . .
C37 C -0.1723(7) 1.0260(4) 0.8265(2) 0.056(3) Uani 1 d G . .
C38 C -0.0955(7) 1.1030(6) 0.8585(2) 0.087(4) Uani 1 d G . .
H38 H -0.0820 1.0923 0.8903 0.105 Uiso 1 calc R . .
C39 C -0.0390(7) 1.1961(5) 0.8432(3) 0.126(6) Uani 1 d G . .
H39 H 0.0124 1.2476 0.8646 0.152 Uiso 1 calc R . .
C40 C -0.0592(9) 1.2121(5) 0.7957(4) 0.114(5) Uani 1 d G . .
H40 H -0.0214 1.2744 0.7855 0.137 Uiso 1 calc R . .
C41 C -0.1360(10) 1.1351(6) 0.7637(3) 0.144(7) Uani 1 d G . .
H41 H -0.1495 1.1458 0.7320 0.173 Uiso 1 calc R . .
C42 C -0.1925(8) 1.0420(5) 0.7791(2) 0.104(5) Uani 1 d G . .
H42 H -0.2439 0.9905 0.7576 0.124 Uiso 1 calc R . .
C17 C -0.1710(9) 0.8404(7) 0.8314(3) 0.048(2) Uani 1 d . . .
C18 C -0.0577(10) 0.8482(7) 0.8118(4) 0.061(3) Uani 1 d . . .
H18 H -0.0083 0.9088 0.8036 0.074 Uiso 1 calc R . .
C19 C -0.0282(10) 0.7544(8) 0.8061(3) 0.060(3) Uani 1 d . . .
H19 H 0.0403 0.7355 0.7929 0.073 Uiso 1 calc R . .
C20 C -0.1371(8) 0.6904(7) 0.8270(3) 0.047(2) Uani 1 d . . .
C21 C -0.1375(10) 0.5787(7) 0.8251(3) 0.056(3) Uani 1 d . . .
C43 C -0.0429(6) 0.5367(5) 0.8057(3) 0.050(2) Uani 1 d G . .
C44 C 0.0578(7) 0.5287(5) 0.8351(2) 0.077(3) Uani 1 d G . .
H44 H 0.0615 0.5500 0.8679 0.092 Uiso 1 calc R . .
C45 C 0.1529(6) 0.4888(6) 0.8153(4) 0.079(4) Uani 1 d G . .
H45 H 0.2202 0.4834 0.8349 0.095 Uiso 1 calc R . .
C46 C 0.1473(8) 0.4568(5) 0.7662(4) 0.093(5) Uani 1 d G . .
H46 H 0.2109 0.4301 0.7530 0.112 Uiso 1 calc R . .
C47 C 0.0466(10) 0.4648(6) 0.7369(3) 0.100(4) Uani 1 d G . .
H47 H 0.0429 0.4435 0.7040 0.120 Uiso 1 calc R . .
C48 C -0.0484(7) 0.5047(6) 0.7566(3) 0.077(3) Uani 1 d G . .
H48 H -0.1158 0.5101 0.7370 0.092 Uiso 1 calc R . .
C22 C -0.2442(9) 0.5161(7) 0.8473(3) 0.051(3) Uani 1 d . . .
C23 C -0.2467(10) 0.4074(7) 0.8491(3) 0.057(3) Uani 1 d . . .
H23 H -0.1891 0.3709 0.8380 0.068 Uiso 1 calc R . .
C24 C -0.3535(9) 0.3719(8) 0.8708(3) 0.054(3) Uani 1 d . . .
H24 H -0.3826 0.3046 0.8773 0.065 Uiso 1 calc R . .
Zn2 Zn 0.0000 0.5000 0.5000 0.0465(4) Uani 1 d S . .
N5 N 0.1099(7) 0.5416(5) 0.4453(2) 0.0418(19) Uani 1 d . . .
N6 N 0.0296(6) 0.3530(5) 0.4885(2) 0.0410(19) Uani 1 d . . .
C49 C 0.1305(8) 0.6339(6) 0.4265(3) 0.043(2) Uani 1 d . . .
C50 C 0.1964(11) 0.6264(8) 0.3833(3) 0.066(3) Uani 1 d . . .
H50 H 0.2195 0.6781 0.3638 0.079 Uiso 1 calc R . .
C51 C 0.2181(10) 0.5330(7) 0.3764(3) 0.055(3) Uani 1 d . . .
H51 H 0.2612 0.5075 0.3518 0.065 Uiso 1 calc R . .
C52 C 0.1605(8) 0.4765(6) 0.4153(3) 0.041(2) Uani 1 d . . .
C53 C 0.1595(9) 0.3722(6) 0.4181(3) 0.044(2) Uani 1 d . . .
C54 C 0.2250(6) 0.3171(4) 0.3831(2) 0.041(2) Uani 1 d G . .
C55 C 0.1810(6) 0.2943(5) 0.3351(2) 0.065(3) Uani 1 d G . .
H55 H 0.1086 0.3124 0.3251 0.078 Uiso 1 calc R . .
C56 C 0.2452(8) 0.2446(5) 0.30207(17) 0.069(3) Uani 1 d G . .
H56 H 0.2158 0.2294 0.2700 0.083 Uiso 1 calc R . .
C57 C 0.3535(8) 0.2176(5) 0.3170(3) 0.070(3) Uani 1 d G . .
H57 H 0.3964 0.1844 0.2949 0.084 Uiso 1 calc R . .
C58 C 0.3975(5) 0.2404(5) 0.3650(3) 0.068(3) Uani 1 d G . .
H58 H 0.4699 0.2224 0.3750 0.082 Uiso 1 calc R . .
C59 C 0.3332(6) 0.2901(5) 0.3980(2) 0.057(3) Uani 1 d G . .
H59 H 0.3627 0.3053 0.4302 0.068 Uiso 1 calc R . .
C60 C 0.0932(8) 0.3162(6) 0.4532(3) 0.039(2) Uani 1 d . . .
C61 C 0.0826(10) 0.2075(7) 0.4550(3) 0.054(3) Uani 1 d . . .
H61 H 0.1181 0.1637 0.4349 0.065 Uiso 1 calc R . .
C62 C 0.0112(9) 0.1820(6) 0.4917(3) 0.052(3) Uani 1 d . . .
H62 H -0.0140 0.1163 0.5007 0.062 Uiso 1 calc R . .
C63 C 0.0895(9) 0.7230(6) 0.4469(3) 0.042(2) Uani 1 d . . .
C64 C 0.1220(6) 0.8152(4) 0.4198(2) 0.051(3) Uani 1 d G . .
C65 C 0.2439(6) 0.8676(5) 0.4157(3) 0.080(4) Uani 1 d G . .
H65 H 0.3094 0.8458 0.4297 0.095 Uiso 1 calc R . .
C66 C 0.2681(7) 0.9526(5) 0.3906(3) 0.099(5) Uani 1 d G . .
H66 H 0.3497 0.9876 0.3878 0.118 Uiso 1 calc R . .
C67 C 0.1703(10) 0.9852(5) 0.3696(3) 0.093(4) Uani 1 d G . .
H67 H 0.1865 1.0420 0.3528 0.111 Uiso 1 calc R . .
C68 C 0.0484(8) 0.9328(6) 0.3737(3) 0.117(5) Uani 1 d G . .
H68 H -0.0170 0.9547 0.3597 0.140 Uiso 1 calc R . .
C69 C 0.0242(6) 0.8479(5) 0.3988(3) 0.088(4) Uani 1 d G . .
H69 H -0.0573 0.8128 0.4016 0.105 Uiso 1 calc R . .
N7 N -0.1674(8) 0.4538(5) 0.4340(3) 0.052(2) Uani 1 d . . .
N8 N -0.4931(7) 0.6439(5) 0.7927(3) 0.047(2) Uani 1 d . . .
C70 C 0.0182(8) 0.7292(6) 0.4864(3) 0.043(2) Uani 1 d . . .
C71 C -0.2132(11) 0.5231(8) 0.4167(4) 0.070(3) Uani 1 d . . .
H71 H -0.1996 0.5870 0.4353 0.084 Uiso 1 calc R . .
C72 C -0.2808(10) 0.5117(7) 0.3729(3) 0.063(3) Uani 1 d . . .
H72 H -0.3112 0.5658 0.3631 0.076 Uiso 1 calc R . .
C73 C -0.3020(8) 0.4166(6) 0.3439(3) 0.043(2) Uani 1 d . . .
C74 C -0.2502(10) 0.3430(7) 0.3615(3) 0.060(3) Uani 1 d . . .
H74 H -0.2605 0.2786 0.3436 0.071 Uiso 1 calc R . .
C75 C -0.1831(10) 0.3633(7) 0.4053(3) 0.063(3) Uani 1 d . . .
H75 H -0.1472 0.3125 0.4156 0.076 Uiso 1 calc R . .
C76 C -0.5810(9) 0.6958(7) 0.7834(3) 0.050(2) Uani 1 d . . .
H76 H -0.5988 0.7437 0.8071 0.060 Uiso 1 calc R . .
C77 C -0.6451(10) 0.6779(7) 0.7382(3) 0.056(3) Uani 1 d . . .
H77 H -0.7007 0.7180 0.7316 0.067 Uiso 1 calc R . .
C78 C -0.6284(8) 0.6043(6) 0.7039(3) 0.041(2) Uani 1 d . . .
C79 C -0.5426(10) 0.5489(7) 0.7139(3) 0.058(3) Uani 1 d . . .
H79 H -0.5258 0.4984 0.6913 0.069 Uiso 1 calc R . .
C80 C -0.4808(9) 0.5723(7) 0.7603(3) 0.055(3) Uani 1 d . . .
H80 H -0.4263 0.5320 0.7680 0.066 Uiso 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 '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'
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'
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
N3 Zn1 N1 163.4(3) . . ?
N3 Zn1 N4 89.3(4) . . ?
N1 Zn1 N4 88.6(4) . . ?
N3 Zn1 N2 87.9(4) . . ?
N1 Zn1 N2 89.6(4) . . ?
N4 Zn1 N2 163.6(3) . . ?
N3 Zn1 N8 97.4(2) . . ?
N1 Zn1 N8 99.2(3) . . ?
N4 Zn1 N8 97.7(2) . . ?
N2 Zn1 N8 98.7(2) . . ?
C10 N1 C7 105.3(9) . . ?
C10 N1 Zn1 126.2(7) . . ?
C7 N1 Zn1 128.1(8) . . ?
C12 N2 C15 106.3(9) . . ?
C12 N2 Zn1 125.6(7) . . ?
C15 N2 Zn1 126.8(7) . . ?
C20 N3 C17 103.8(9) . . ?
C20 N3 Zn1 127.0(7) . . ?
C17 N3 Zn1 129.0(8) . . ?
C22 N4 C5 106.6(9) . . ?
C22 N4 Zn1 126.8(8) . . ?
C5 N4 Zn1 126.3(7) . . ?
C6 C5 N4 125.0(10) . . ?
C6 C5 C24 126.8(10) . . ?
N4 C5 C24 108.2(10) . . ?
C5 C6 C7 126.4(10) . . ?
C5 C6 C25 118.0(9) . . ?
C7 C6 C25 115.5(9) . . ?
C26 C25 C30 120.0 . . ?
C26 C25 C6 121.2(7) . . ?
C30 C25 C6 118.8(7) . . ?
C27 C26 C25 120.0 . . ?
C28 C27 C26 120.0 . . ?
C27 C28 C29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C8 C7 N1 110.9(10) . . ?
C8 C7 C6 124.9(10) . . ?
N1 C7 C6 124.2(10) . . ?
C9 C8 C7 108.9(11) . . ?
C8 C9 C10 102.8(11) . . ?
N1 C10 C11 128.9(11) . . ?
N1 C10 C9 112.0(9) . . ?
C11 C10 C9 119.1(10) . . ?
C12 C11 C10 119.8(10) . . ?
C12 C11 C31 120.4(9) . . ?
C10 C11 C31 119.8(10) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C11 119.4(8) . . ?
C36 C31 C11 120.4(8) . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C31 120.0 . . ?
N2 C12 C11 128.1(10) . . ?
N2 C12 C13 110.2(10) . . ?
C11 C12 C13 121.6(11) . . ?
C14 C13 C12 104.5(11) . . ?
C13 C14 C15 108.8(11) . . ?
N2 C15 C16 124.5(10) . . ?
N2 C15 C14 110.1(10) . . ?
C16 C15 C14 125.3(11) . . ?
C15 C16 C17 126.8(10) . . ?
C15 C16 C37 116.1(9) . . ?
C17 C16 C37 117.2(9) . . ?
C38 C37 C42 120.0 . . ?
C38 C37 C16 121.1(7) . . ?
C42 C37 C16 118.9(7) . . ?
C37 C38 C39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C41 C42 C37 120.0 . . ?
C18 C17 N3 111.4(10) . . ?
C18 C17 C16 126.0(10) . . ?
N3 C17 C16 122.6(10) . . ?
C19 C18 C17 110.2(11) . . ?
C18 C19 C20 100.5(11) . . ?
N3 C20 C19 114.0(9) . . ?
N3 C20 C21 130.6(11) . . ?
C19 C20 C21 115.1(10) . . ?
C43 C21 C22 122.5(10) . . ?
C43 C21 C20 122.8(10) . . ?
C22 C21 C20 114.7(10) . . ?
C44 C43 C48 120.0 . . ?
C44 C43 C21 120.4(8) . . ?
C48 C43 C21 119.5(8) . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C48 C47 C46 120.0 . . ?
C47 C48 C43 120.0 . . ?
N4 C22 C23 112.2(11) . . ?
N4 C22 C21 130.2(10) . . ?
C23 C22 C21 117.6(11) . . ?
C24 C23 C22 103.8(11) . . ?
C23 C24 C5 109.1(10) . . ?
N5 Zn2 N5 180.000(2) . 2_566 ?
N5 Zn2 N6 90.0(3) . . ?
N5 Zn2 N6 90.0(3) 2_566 . ?
N5 Zn2 N6 90.0(3) . 2_566 ?
N5 Zn2 N6 90.0(3) 2_566 2_566 ?
N6 Zn2 N6 180.000(3) . 2_566 ?
N5 Zn2 N7 82.8(3) . . ?
N5 Zn2 N7 97.2(3) 2_566 . ?
N6 Zn2 N7 90.0(3) . . ?
N6 Zn2 N7 90.0(3) 2_566 . ?
N5 Zn2 N7 97.2(3) . 2_566 ?
N5 Zn2 N7 82.8(3) 2_566 2_566 ?
N6 Zn2 N7 90.0(3) . 2_566 ?
N6 Zn2 N7 90.0(3) 2_566 2_566 ?
N7 Zn2 N7 180.000(1) . 2_566 ?
C52 N5 C49 106.5(7) . . ?
C52 N5 Zn2 125.5(6) . . ?
C49 N5 Zn2 127.2(6) . . ?
C60 N6 C70 106.5(7) . 2_566 ?
C60 N6 Zn2 126.5(6) . . ?
C70 N6 Zn2 126.9(6) 2_566 . ?
N5 C49 C50 109.9(8) . . ?
N5 C49 C63 124.3(9) . . ?
C50 C49 C63 125.8(9) . . ?
C51 C50 C49 107.9(10) . . ?
C50 C51 C52 107.0(9) . . ?
N5 C52 C53 128.3(9) . . ?
N5 C52 C51 108.7(8) . . ?
C53 C52 C51 123.0(9) . . ?
C52 C53 C60 122.2(9) . . ?
C52 C53 C54 119.5(8) . . ?
C60 C53 C54 118.3(8) . . ?
C55 C54 C59 120.0 . . ?
C55 C54 C53 120.5(6) . . ?
C59 C54 C53 119.5(6) . . ?
C56 C55 C54 120.0 . . ?
C55 C56 C57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C58 C59 C54 120.0 . . ?
N6 C60 C53 127.1(8) . . ?
N6 C60 C61 109.2(8) . . ?
C53 C60 C61 123.7(9) . . ?
C62 C61 C60 106.6(9) . . ?
C61 C62 C70 108.1(9) . 2_566 ?
C70 C63 C49 126.6(8) . . ?
C70 C63 C64 118.4(8) . . ?
C49 C63 C64 114.9(8) . . ?
C65 C64 C69 120.0 . . ?
C65 C64 C63 122.6(7) . . ?
C69 C64 C63 117.4(7) . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C67 C68 C69 120.0 . . ?
C68 C69 C64 120.0 . . ?
C71 N7 C75 115.7(9) . . ?
C71 N7 Zn2 121.4(7) . . ?
C75 N7 Zn2 119.4(7) . . ?
C80 N8 C76 117.0(9) . . ?
C80 N8 Zn1 124.6(7) . . ?
C76 N8 Zn1 118.3(7) . . ?
N6 C70 C63 124.6(8) 2_566 . ?
N6 C70 C62 109.5(8) 2_566 2_566 ?
C63 C70 C62 125.9(9) . 2_566 ?
N7 C71 C72 126.3(11) . . ?
C71 C72 C73 118.2(10) . . ?
C74 C73 C72 115.9(10) . . ?
C74 C73 C78 121.0(9) . 2_466 ?
C72 C73 C78 123.1(9) . 2_466 ?
C73 C74 C75 121.0(10) . . ?
N7 C75 C74 122.8(10) . . ?
N8 C76 C77 120.3(10) . . ?
C78 C77 C76 121.8(10) . . ?
C77 C78 C79 118.0(9) . . ?
C77 C78 C73 122.1(9) . 2_466 ?
C79 C78 C73 119.9(9) . 2_466 ?
C78 C79 C80 116.8(10) . . ?
N8 C80 C79 125.8(10) . . ?
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 N3 2.037(10) . ?
Zn1 N1 2.041(9) . ?
Zn1 N4 2.055(8) . ?
Zn1 N2 2.065(8) . ?
Zn1 N8 2.185(8) . ?
N1 C10 1.330(13) . ?
N1 C7 1.382(13) . ?
N2 C12 1.349(13) . ?
N2 C15 1.383(13) . ?
N3 C20 1.306(13) . ?
N3 C17 1.387(13) . ?
N4 C22 1.307(14) . ?
N4 C5 1.405(13) . ?
C5 C6 1.381(15) . ?
C5 C24 1.411(14) . ?
C6 C7 1.395(14) . ?
C6 C25 1.521(12) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C7 C8 1.387(15) . ?
C8 C9 1.375(15) . ?
C9 C10 1.474(15) . ?
C10 C11 1.452(14) . ?
C11 C12 1.441(15) . ?
C11 C31 1.449(13) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C12 C13 1.483(15) . ?
C13 C14 1.357(16) . ?
C14 C15 1.410(15) . ?
C15 C16 1.383(15) . ?
C16 C17 1.424(14) . ?
C16 C37 1.522(12) . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C17 C18 1.376(15) . ?
C18 C19 1.364(15) . ?
C19 C20 1.496(16) . ?
C20 C21 1.494(15) . ?
C21 C43 1.395(13) . ?
C21 C22 1.491(16) . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C22 C23 1.460(15) . ?
C23 C24 1.365(15) . ?
Zn2 N5 2.046(8) . ?
Zn2 N5 2.046(8) 2_566 ?
Zn2 N6 2.063(7) . ?
Zn2 N6 2.063(7) 2_566 ?
Zn2 N7 2.490(8) . ?
Zn2 N7 2.490(8) 2_566 ?
N5 C52 1.369(11) . ?
N5 C49 1.379(11) . ?
N6 C60 1.347(11) . ?
N6 C70 1.395(11) 2_566 ?
C49 C50 1.443(13) . ?
C49 C63 1.439(13) . ?
C50 C51 1.324(13) . ?
C51 C52 1.484(13) . ?
C52 C53 1.409(12) . ?
C53 C60 1.433(13) . ?
C53 C54 1.473(11) . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C60 C61 1.444(12) . ?
C61 C62 1.351(13) . ?
C62 C70 1.388(12) 2_566 ?
C63 C70 1.391(12) . ?
C63 C64 1.508(11) . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
N7 C71 1.287(13) . ?
N7 C75 1.349(12) . ?
N8 C80 1.279(12) . ?
N8 C76 1.352(12) . ?
C70 N6 1.395(11) 2_566 ?
C70 C62 1.388(12) 2_566 ?
C71 C72 1.386(15) . ?
C72 C73 1.400(13) . ?
C73 C74 1.376(13) . ?
C73 C78 1.488(13) 2_466 ?
C74 C75 1.377(14) . ?
C76 C77 1.398(13) . ?
C77 C78 1.347(13) . ?
C78 C79 1.371(13) . ?
C78 C73 1.488(13) 2_466 ?
C79 C80 1.415(14) . ?
