#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:52:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179267 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/87/4318702.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_4318702
loop_
_publ_author_name
'Raquel Rodríguez-Cortiñas'
'Fernando Avecilla'
'Carlos Platas-Iglesias'
'Daniel Imbert'
'Jean-Claude G. Bünzli'
'Andrés de Blas'
'Teresa Rodríguez-Blas'
_publ_section_title
;
 Structural and Photophysical Properties of Heterobimetallic 4f-Zn
 Iminophenolate Cryptates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5336
_journal_page_last               5349
_journal_paper_doi               10.1021/ic025587s
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C39 H47 N9 O7 Zn2'
_chemical_formula_weight         884.60
_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                91.213(7)
_cell_angle_beta                 97.834(6)
_cell_angle_gamma                119.284(6)
_cell_formula_units_Z            2
_cell_length_a                   13.247(4)
_cell_length_b                   13.291(4)
_cell_length_c                   13.503(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2043.6(11)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1278
_diffrn_reflns_av_sigmaI/netI    0.4207
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14739
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.9409
_exptl_absorpt_correction_T_min  0.7318
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Pale_yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9956
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.2895
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0927P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2586
_reflns_number_gt                2920
_reflns_number_total             9956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025587s_s1_3.cif
_cod_data_source_block           for_compound15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2043.5(10)
_cod_database_code               4318702
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.37424(11) 0.69218(11) 0.21067(8) 0.0266(4) Uani 1 1 d . . .
N1 N 0.4191(8) 0.7158(7) 0.4509(6) 0.030(2) Uani 1 1 d . . .
C1 C 0.3029(11) 0.6862(10) 0.4675(7) 0.044(3) Uani 1 1 d . . .
H1A H 0.3020 0.7582 0.4860 0.053 Uiso 1 1 calc R . .
H1B H 0.2835 0.6382 0.5245 0.053 Uiso 1 1 calc R . .
Zn2 Zn 0.32960(11) 0.66629(11) -0.02256(8) 0.0303(4) Uani 1 1 d . . .
N2 N 0.5214(8) 0.8470(7) 0.2905(5) 0.028(2) Uani 1 1 d . . .
C2 C 0.2089(9) 0.6196(9) 0.3742(7) 0.032(3) Uani 1 1 d . . .
H2A H 0.2014 0.5424 0.3610 0.039 Uiso 1 1 calc R . .
H2B H 0.1321 0.6078 0.3866 0.039 Uiso 1 1 calc R . .
N3 N 0.4030(7) 0.5666(8) 0.2860(6) 0.029(2) Uani 1 1 d . . .
C3 C 0.2091(9) 0.7620(8) 0.2760(7) 0.028(2) Uani 1 1 d . . .
H3 H 0.1602 0.7637 0.3205 0.034 Uiso 1 1 calc R . .
O4 O 0.3022(6) 0.5519(6) 0.0913(5) 0.0306(17) Uani 1 1 d . . .
N4 N 0.2413(7) 0.6845(8) 0.2866(6) 0.034(2) Uani 1 1 d . . .
C4 C 0.2408(8) 0.8471(8) 0.2023(7) 0.023(2) Uani 1 1 d . . .
O5 O 0.2728(6) 0.7282(6) 0.0924(4) 0.0281(17) Uani 1 1 d . . .
C5 C 0.2290(8) 0.9446(9) 0.2201(7) 0.030(2) Uani 1 1 d . . .
H5 H 0.2009 0.9532 0.2789 0.036 Uiso 1 1 calc R . .
N5 N 0.3657(7) 0.8269(8) -0.0841(6) 0.031(2) Uani 1 1 d . . .
O6 O 0.4775(6) 0.7559(6) 0.0947(5) 0.0307(17) Uani 1 1 d . . .
N6 N 0.1533(8) 0.5413(7) -0.0876(6) 0.030(2) Uani 1 1 d . . .
C6 C 0.2572(9) 1.0280(9) 0.1546(8) 0.035(3) Uani 1 1 d . . .
N7 N 0.4398(7) 0.6127(7) -0.0830(6) 0.030(2) Uani 1 1 d . . .
C7 C 0.2966(9) 1.0116(9) 0.0704(7) 0.035(3) Uani 1 1 d . . .
H7 H 0.3192 1.0704 0.0259 0.042 Uiso 1 1 calc R . .
N8 N 0.2904(7) 0.6394(7) -0.2377(6) 0.028(2) Uani 1 1 d . . .
C8 C 0.3061(8) 0.9140(9) 0.0455(7) 0.032(3) Uani 1 1 d . . .
C9 C 0.2745(8) 0.8261(9) 0.1129(7) 0.025(2) Uani 1 1 d . . .
C10 C 0.2479(12) 1.1363(9) 0.1750(9) 0.059(4) Uani 1 1 d . . .
H10A H 0.3179 1.1936 0.2212 0.088 Uiso 1 1 calc R . .
H10B H 0.1779 1.1156 0.2054 0.088 Uiso 1 1 calc R . .
H10C H 0.2417 1.1692 0.1117 0.088 Uiso 1 1 calc R . .
C11 C 0.3542(9) 0.9098(9) -0.0442(7) 0.030(3) Uani 1 1 d . . .
H11 H 0.3810 0.9776 -0.0787 0.036 Uiso 1 1 calc R . .
C12 C 0.4137(10) 0.8474(10) -0.1759(7) 0.039(3) Uani 1 1 d . . .
H12A H 0.4862 0.8418 -0.1666 0.047 Uiso 1 1 calc R . .
H12B H 0.4343 0.9265 -0.1931 0.047 Uiso 1 1 calc R . .
C13 C 0.3253(10) 0.7592(9) -0.2603(7) 0.039(3) Uani 1 1 d . . .
H13A H 0.2548 0.7682 -0.2718 0.047 Uiso 1 1 calc R . .
H13B H 0.3595 0.7739 -0.3228 0.047 Uiso 1 1 calc R . .
C14 C 0.4529(10) 0.6278(9) 0.4677(7) 0.034(3) Uani 1 1 d . . .
H14A H 0.3847 0.5555 0.4817 0.041 Uiso 1 1 calc R . .
H14B H 0.5160 0.6546 0.5269 0.041 Uiso 1 1 calc R . .
C15 C 0.4963(9) 0.6032(9) 0.3744(7) 0.036(3) Uani 1 1 d . . .
H15A H 0.5676 0.6740 0.3628 0.044 Uiso 1 1 calc R . .
H15B H 0.5165 0.5414 0.3857 0.044 Uiso 1 1 calc R . .
C16 C 0.3244(9) 0.4588(9) 0.2748(7) 0.030(3) Uani 1 1 d . . .
H16 H 0.3356 0.4108 0.3210 0.037 Uiso 1 1 calc R . .
C17 C 0.2203(9) 0.4038(8) 0.1984(7) 0.025(2) Uani 1 1 d . . .
C18 C 0.1283(9) 0.2989(9) 0.2140(8) 0.031(3) Uani 1 1 d . . .
H18 H 0.1369 0.2655 0.2739 0.037 Uiso 1 1 calc R . .
C19 C 0.0252(9) 0.2405(9) 0.1480(8) 0.037(3) Uani 1 1 d . . .
C20 C 0.0144(9) 0.2960(9) 0.0621(8) 0.036(3) Uani 1 1 d . . .
H20 H -0.0583 0.2603 0.0171 0.043 Uiso 1 1 calc R . .
C21 C 0.1053(9) 0.4005(9) 0.0405(7) 0.028(2) Uani 1 1 d . . .
C22 C 0.2136(9) 0.4580(9) 0.1095(6) 0.024(2) Uani 1 1 d . . .
C23 C -0.0732(10) 0.1265(9) 0.1672(9) 0.057(4) Uani 1 1 d . . .
H23A H -0.0452 0.0708 0.1761 0.086 Uiso 1 1 calc R . .
H23B H -0.1376 0.0975 0.1099 0.086 Uiso 1 1 calc R . .
H23C H -0.1012 0.1367 0.2281 0.086 Uiso 1 1 calc R . .
C24 C 0.0814(10) 0.4505(10) -0.0519(7) 0.036(3) Uani 1 1 d . . .
H24 H 0.0035 0.4098 -0.0883 0.043 Uiso 1 1 calc R . .
C25 C 0.1044(9) 0.5646(11) -0.1832(7) 0.041(3) Uani 1 1 d . . .
H25A H 0.1115 0.6422 -0.1755 0.050 Uiso 1 1 calc R . .
H25B H 0.0201 0.5062 -0.2017 0.050 Uiso 1 1 calc R . .
C26 C 0.1683(10) 0.5601(9) -0.2639(7) 0.034(3) Uani 1 1 d . . .
H26A H 0.1554 0.4806 -0.2754 0.041 Uiso 1 1 calc R . .
H26B H 0.1370 0.5791 -0.3271 0.041 Uiso 1 1 calc R . .
C27 C 0.5106(10) 0.8347(9) 0.4724(7) 0.041(3) Uani 1 1 d . . .
H27A H 0.5877 0.8386 0.4890 0.049 Uiso 1 1 calc R . .
H27B H 0.4985 0.8708 0.5312 0.049 Uiso 1 1 calc R . .
C28 C 0.5100(10) 0.9019(9) 0.3802(7) 0.039(3) Uani 1 1 d . . .
H28A H 0.4358 0.9041 0.3678 0.047 Uiso 1 1 calc R . .
H28B H 0.5758 0.9827 0.3943 0.047 Uiso 1 1 calc R . .
C29 C 0.6274(9) 0.8779(9) 0.2771(7) 0.031(3) Uani 1 1 d . . .
H29 H 0.6895 0.9399 0.3219 0.037 Uiso 1 1 calc R . .
C30 C 0.6599(9) 0.8280(8) 0.2014(7) 0.026(2) Uani 1 1 d . . .
C31 C 0.7732(10) 0.8454(9) 0.2167(8) 0.037(3) Uani 1 1 d . . .
H31 H 0.8261 0.8921 0.2751 0.045 Uiso 1 1 calc R . .
C32 C 0.8108(10) 0.7983(10) 0.1513(9) 0.042(3) Uani 1 1 d . . .
C33 C 0.7327(10) 0.7290(9) 0.0673(8) 0.036(3) Uani 1 1 d . . .
H33 H 0.7582 0.6933 0.0227 0.043 Uiso 1 1 calc R . .
C34 C 0.6171(9) 0.7089(9) 0.0450(7) 0.027(2) Uani 1 1 d . . .
C35 C 0.5795(10) 0.7619(9) 0.1122(7) 0.032(3) Uani 1 1 d . . .
C36 C 0.9362(10) 0.8193(13) 0.1744(10) 0.076(5) Uani 1 1 d . . .
H36A H 0.9594 0.8039 0.1125 0.114 Uiso 1 1 calc R . .
H36B H 0.9400 0.7675 0.2235 0.114 Uiso 1 1 calc R . .
H36C H 0.9896 0.9001 0.2021 0.114 Uiso 1 1 calc R . .
C37 C 0.5435(10) 0.6356(9) -0.0452(7) 0.032(3) Uani 1 1 d . . .
H37 H 0.5763 0.5998 -0.0812 0.038 Uiso 1 1 calc R . .
C38 C 0.3875(10) 0.5335(9) -0.1766(6) 0.031(3) Uani 1 1 d . . .
H38A H 0.3116 0.4657 -0.1688 0.037 Uiso 1 1 calc R . .
H38B H 0.4407 0.5054 -0.1928 0.037 Uiso 1 1 calc R . .
C39 C 0.3690(10) 0.6006(10) -0.2595(7) 0.037(3) Uani 1 1 d . . .
H39A H 0.4453 0.6682 -0.2666 0.044 Uiso 1 1 calc R . .
H39B H 0.3363 0.5504 -0.3240 0.044 Uiso 1 1 calc R . .
O1W O 0.1080(13) 1.0833(13) 0.4008(10) 0.164(6) Uani 1 1 d . . .
N9A N 0.8062(19) 0.6865(19) 0.4793(15) 0.131(13) Uiso 0.473(6) 1 d PDU A 1
O1A O 0.7551(13) 0.7098(13) 0.5230(11) 0.044(5) Uiso 0.473(6) 1 d PDU A 1
O2A O 0.844(3) 0.732(3) 0.4117(19) 0.176(13) Uiso 0.473(6) 1 d PDU A 1
O3A O 0.846(2) 0.634(2) 0.5076(19) 0.151(12) Uiso 0.473(6) 1 d PDU A 1
N9 N 0.8464(15) 1.1060(14) 0.4662(12) 0.068(7) Uiso 0.527(6) 1 d PDU A 2
O1 O 0.8389(18) 1.1727(17) 0.4247(14) 0.109(8) Uiso 0.527(6) 1 d PDU A 2
O2 O 0.8859(14) 1.0573(14) 0.4316(11) 0.071(5) Uiso 0.527(6) 1 d PDU A 2
O3 O 0.8059(19) 1.0799(18) 0.5326(15) 0.121(8) Uiso 0.527(6) 1 d PDU A 2
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Zn1 O6 149.5(3) . . ?
N4 Zn1 N3 98.3(3) . . ?
O6 Zn1 N3 112.0(3) . . ?
N4 Zn1 N2 99.2(3) . . ?
O6 Zn1 N2 79.9(3) . . ?
N3 Zn1 N2 99.0(3) . . ?
N4 Zn1 O5 79.7(3) . . ?
O6 Zn1 O5 72.8(2) . . ?
N3 Zn1 O5 148.3(3) . . ?
N2 Zn1 O5 112.6(3) . . ?
N4 Zn1 O4 111.1(3) . . ?
O6 Zn1 O4 73.1(2) . . ?
N3 Zn1 O4 79.1(3) . . ?
N2 Zn1 O4 149.7(3) . . ?
O5 Zn1 O4 72.4(2) . . ?
N4 Zn1 Zn2 118.6(2) . . ?
O6 Zn1 Zn2 43.36(18) . . ?
N3 Zn1 Zn2 118.2(2) . . ?
N2 Zn1 Zn2 119.3(2) . . ?
O5 Zn1 Zn2 43.17(16) . . ?
O4 Zn1 Zn2 43.17(17) . . ?
C27 N1 C1 118.2(9) . . ?
C27 N1 C14 117.1(9) . . ?
C1 N1 C14 116.4(9) . . ?
N1 C1 C2 112.4(8) . . ?
O4 Zn2 O5 73.9(2) . . ?
O4 Zn2 O6 73.9(2) . . ?
O5 Zn2 O6 73.4(2) . . ?
O4 Zn2 N6 84.1(3) . . ?
O5 Zn2 N6 92.1(3) . . ?
O6 Zn2 N6 156.2(3) . . ?
O4 Zn2 N7 91.1(3) . . ?
O5 Zn2 N7 155.4(3) . . ?
O6 Zn2 N7 83.8(3) . . ?
N6 Zn2 N7 106.0(3) . . ?
O4 Zn2 N5 156.2(3) . . ?
O5 Zn2 N5 84.3(3) . . ?
O6 Zn2 N5 91.1(3) . . ?
N6 Zn2 N5 106.4(3) . . ?
N7 Zn2 N5 105.8(3) . . ?
O4 Zn2 Zn1 44.25(18) . . ?
O5 Zn2 Zn1 44.02(16) . . ?
O6 Zn2 Zn1 43.28(17) . . ?
N6 Zn2 Zn1 113.6(2) . . ?
N7 Zn2 Zn1 112.0(2) . . ?
N5 Zn2 Zn1 112.6(2) . . ?
C29 N2 C28 116.5(9) . . ?
C29 N2 Zn1 120.7(7) . . ?
C28 N2 Zn1 120.6(7) . . ?
N4 C2 C1 110.1(9) . . ?
C16 N3 C15 115.6(8) . . ?
C16 N3 Zn1 121.6(7) . . ?
C15 N3 Zn1 120.3(7) . . ?
N4 C3 C4 126.5(9) . . ?
C22 O4 Zn2 134.4(6) . . ?
C22 O4 Zn1 114.1(5) . . ?
Zn2 O4 Zn1 92.6(3) . . ?
C3 N4 C2 115.1(8) . . ?
C3 N4 Zn1 119.9(7) . . ?
C2 N4 Zn1 122.2(6) . . ?
C5 C4 C9 121.5(9) . . ?
C5 C4 C3 118.3(8) . . ?
C9 C4 C3 120.1(8) . . ?
C9 O5 Zn2 133.7(6) . . ?
C9 O5 Zn1 112.8(6) . . ?
Zn2 O5 Zn1 92.8(2) . . ?
C6 C5 C4 121.6(9) . . ?
C11 N5 C12 116.4(9) . . ?
C11 N5 Zn2 126.7(7) . . ?
C12 N5 Zn2 116.7(7) . . ?
C35 O6 Zn1 115.0(6) . . ?
C35 O6 Zn2 132.8(6) . . ?
Zn1 O6 Zn2 93.4(3) . . ?
C24 N6 C25 114.5(9) . . ?
C24 N6 Zn2 128.3(7) . . ?
C25 N6 Zn2 117.0(7) . . ?
C7 C6 C5 117.2(9) . . ?
C7 C6 C10 121.0(10) . . ?
C5 C6 C10 121.8(10) . . ?
C37 N7 C38 115.2(9) . . ?
C37 N7 Zn2 128.1(7) . . ?
C38 N7 Zn2 116.5(6) . . ?
C6 C7 C8 124.5(10) . . ?
C26 N8 C39 117.4(9) . . ?
C26 N8 C13 114.2(8) . . ?
C39 N8 C13 114.6(8) . . ?
C7 C8 C9 118.1(9) . . ?
C7 C8 C11 118.8(9) . . ?
C9 C8 C11 122.9(9) . . ?
O5 C9 C4 120.7(8) . . ?
O5 C9 C8 122.4(9) . . ?
C4 C9 C8 116.9(9) . . ?
N5 C11 C8 129.4(9) . . ?
N5 C12 C13 110.1(9) . . ?
N8 C13 C12 111.7(8) . . ?
N1 C14 C15 110.4(8) . . ?
N3 C15 C14 109.3(8) . . ?
N3 C16 C17 126.0(9) . . ?
C18 C17 C22 121.2(10) . . ?
C18 C17 C16 118.4(9) . . ?
C22 C17 C16 120.4(9) . . ?
C19 C18 C17 123.3(10) . . ?
C18 C19 C20 116.3(10) . . ?
C18 C19 C23 122.0(10) . . ?
C20 C19 C23 121.6(10) . . ?
C21 C20 C19 123.1(10) . . ?
C20 C21 C22 119.3(9) . . ?
C20 C21 C24 117.5(10) . . ?
C22 C21 C24 123.1(9) . . ?
O4 C22 C17 121.3(9) . . ?
O4 C22 C21 121.9(8) . . ?
C17 C22 C21 116.7(9) . . ?
N6 C24 C21 127.5(10) . . ?
N6 C25 C26 110.1(8) . . ?
N8 C26 C25 111.0(8) . . ?
N1 C27 C28 110.0(8) . . ?
N2 C28 C27 111.1(8) . . ?
N2 C29 C30 126.4(10) . . ?
C31 C30 C29 117.9(10) . . ?
C31 C30 C35 120.3(10) . . ?
C29 C30 C35 121.9(9) . . ?
C32 C31 C30 122.2(11) . . ?
C31 C32 C33 118.5(10) . . ?
C31 C32 C36 119.2(11) . . ?
C33 C32 C36 122.2(10) . . ?
C32 C33 C34 122.9(10) . . ?
C33 C34 C35 118.2(10) . . ?
C33 C34 C37 118.1(9) . . ?
C35 C34 C37 123.7(9) . . ?
O6 C35 C34 123.0(9) . . ?
O6 C35 C30 119.2(9) . . ?
C34 C35 C30 117.7(10) . . ?
N7 C37 C34 128.4(9) . . ?
N7 C38 C39 107.6(8) . . ?
N8 C39 C38 110.6(8) . . ?
O1A N9A O3A 122.7(16) . . ?
O1A N9A O2A 123.4(16) . . ?
O3A N9A O2A 112.0(15) . . ?
O3 N9 O1 119.8(15) . . ?
O3 N9 O2 121.5(15) . . ?
O1 N9 O2 118.1(14) . . ?
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 N4 2.117(8) . ?
Zn1 O6 2.132(6) . ?
Zn1 N3 2.134(8) . ?
Zn1 N2 2.146(8) . ?
Zn1 O5 2.159(6) . ?
Zn1 O4 2.168(7) . ?
Zn1 Zn2 3.1037(18) . ?
N1 C27 1.437(13) . ?
N1 C1 1.442(13) . ?
N1 C14 1.454(12) . ?
C1 C2 1.539(14) . ?
Zn2 O4 2.126(6) . ?
Zn2 O5 2.126(6) . ?
Zn2 O6 2.135(7) . ?
Zn2 N6 2.138(9) . ?
Zn2 N7 2.150(8) . ?
Zn2 N5 2.159(8) . ?
N2 C29 1.296(12) . ?
N2 C28 1.463(11) . ?
C2 N4 1.466(11) . ?
N3 C16 1.284(12) . ?
N3 C15 1.474(12) . ?
C3 N4 1.297(11) . ?
C3 C4 1.463(12) . ?
O4 C22 1.286(11) . ?
C4 C5 1.398(13) . ?
C4 C9 1.411(12) . ?
O5 C9 1.314(11) . ?
C5 C6 1.370(13) . ?
N5 C11 1.300(11) . ?
N5 C12 1.441(11) . ?
O6 C35 1.303(11) . ?
N6 C24 1.273(13) . ?
N6 C25 1.472(11) . ?
C6 C7 1.369(13) . ?
C6 C10 1.526(13) . ?
N7 C37 1.277(12) . ?
N7 C38 1.475(11) . ?
C7 C8 1.401(14) . ?
N8 C26 1.419(12) . ?
N8 C39 1.428(12) . ?
N8 C13 1.477(12) . ?
C8 C9 1.428(13) . ?
C8 C11 1.455(13) . ?
C12 C13 1.511(14) . ?
C14 C15 1.545(13) . ?
C16 C17 1.448(13) . ?
C17 C18 1.376(13) . ?
C17 C22 1.427(12) . ?
C18 C19 1.365(14) . ?
C19 C20 1.416(13) . ?
C19 C23 1.496(14) . ?
C20 C21 1.393(13) . ?
C21 C22 1.430(13) . ?
C21 C24 1.494(13) . ?
C25 C26 1.484(13) . ?
C27 C28 1.549(13) . ?
C29 C30 1.429(13) . ?
C30 C31 1.386(13) . ?
C30 C35 1.430(13) . ?
C31 C32 1.349(14) . ?
C32 C33 1.381(14) . ?
C32 C36 1.528(14) . ?
C33 C34 1.407(13) . ?
C34 C35 1.416(13) . ?
C34 C37 1.443(14) . ?
C38 C39 1.513(12) . ?
N9A O1A 1.098(17) . ?
N9A O3A 1.104(18) . ?
N9A O2A 1.139(19) . ?
N9 O3 1.083(16) . ?
N9 O1 1.096(16) . ?
N9 O2 1.140(15) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C27 N1 C1 C2 127.0(9) . . . . ?
C14 N1 C1 C2 -85.6(10) . . . . ?
N4 Zn1 Zn2 O4 -91.0(4) . . . . ?
O6 Zn1 Zn2 O4 120.6(4) . . . . ?
N3 Zn1 Zn2 O4 27.6(4) . . . . ?
N2 Zn1 Zn2 O4 148.0(4) . . . . ?
O5 Zn1 Zn2 O4 -119.4(4) . . . . ?
N4 Zn1 Zn2 O5 28.4(4) . . . . ?
O6 Zn1 Zn2 O5 -120.0(4) . . . . ?
N3 Zn1 Zn2 O5 147.0(4) . . . . ?
N2 Zn1 Zn2 O5 -92.6(4) . . . . ?
O4 Zn1 Zn2 O5 119.4(4) . . . . ?
N4 Zn1 Zn2 O6 148.4(4) . . . . ?
N3 Zn1 Zn2 O6 -93.0(4) . . . . ?
N2 Zn1 Zn2 O6 27.4(4) . . . . ?
O5 Zn1 Zn2 O6 120.0(4) . . . . ?
O4 Zn1 Zn2 O6 -120.6(4) . . . . ?
N4 Zn1 Zn2 N6 -38.4(4) . . . . ?
O6 Zn1 Zn2 N6 173.2(3) . . . . ?
N3 Zn1 Zn2 N6 80.2(3) . . . . ?
N2 Zn1 Zn2 N6 -159.4(3) . . . . ?
O5 Zn1 Zn2 N6 -66.8(3) . . . . ?
O4 Zn1 Zn2 N6 52.6(3) . . . . ?
N4 Zn1 Zn2 N7 -158.4(4) . . . . ?
O6 Zn1 Zn2 N7 53.2(4) . . . . ?
N3 Zn1 Zn2 N7 -39.8(4) . . . . ?
N2 Zn1 Zn2 N7 80.6(4) . . . . ?
O5 Zn1 Zn2 N7 173.2(4) . . . . ?
O4 Zn1 Zn2 N7 -67.4(4) . . . . ?
N4 Zn1 Zn2 N5 82.6(4) . . . . ?
O6 Zn1 Zn2 N5 -65.8(3) . . . . ?
N3 Zn1 Zn2 N5 -158.8(3) . . . . ?
N2 Zn1 Zn2 N5 -38.5(4) . . . . ?
O5 Zn1 Zn2 N5 54.1(3) . . . . ?
O4 Zn1 Zn2 N5 173.6(3) . . . . ?
N4 Zn1 N2 C29 171.2(7) . . . . ?
O6 Zn1 N2 C29 -39.7(7) . . . . ?
N3 Zn1 N2 C29 71.2(7) . . . . ?
O5 Zn1 N2 C29 -106.2(7) . . . . ?
O4 Zn1 N2 C29 -12.5(10) . . . . ?
Zn2 Zn1 N2 C29 -58.4(7) . . . . ?
N4 Zn1 N2 C28 8.5(7) . . . . ?
O6 Zn1 N2 C28 157.5(7) . . . . ?
N3 Zn1 N2 C28 -91.5(7) . . . . ?
O5 Zn1 N2 C28 91.1(7) . . . . ?
O4 Zn1 N2 C28 -175.2(6) . . . . ?
Zn2 Zn1 N2 C28 138.8(6) . . . . ?
N1 C1 C2 N4 -53.8(11) . . . . ?
N4 Zn1 N3 C16 67.3(8) . . . . ?
O6 Zn1 N3 C16 -109.3(8) . . . . ?
N2 Zn1 N3 C16 168.0(8) . . . . ?
O5 Zn1 N3 C16 -16.5(11) . . . . ?
O4 Zn1 N3 C16 -42.7(7) . . . . ?
Zn2 Zn1 N3 C16 -61.6(8) . . . . ?
N4 Zn1 N3 C15 -94.0(7) . . . . ?
O6 Zn1 N3 C15 89.4(7) . . . . ?
N2 Zn1 N3 C15 6.7(7) . . . . ?
O5 Zn1 N3 C15 -177.8(6) . . . . ?
O4 Zn1 N3 C15 156.0(7) . . . . ?
Zn2 Zn1 N3 C15 137.1(6) . . . . ?
O5 Zn2 O4 C22 89.0(8) . . . . ?
O6 Zn2 O4 C22 165.9(9) . . . . ?
N6 Zn2 O4 C22 -5.0(8) . . . . ?
N7 Zn2 O4 C22 -110.9(8) . . . . ?
N5 Zn2 O4 C22 113.1(10) . . . . ?
Zn1 Zn2 O4 C22 128.0(9) . . . . ?
O5 Zn2 O4 Zn1 -39.0(2) . . . . ?
O6 Zn2 O4 Zn1 37.9(2) . . . . ?
N6 Zn2 O4 Zn1 -133.0(3) . . . . ?
N7 Zn2 O4 Zn1 121.1(3) . . . . ?
N5 Zn2 O4 Zn1 -14.9(8) . . . . ?
N4 Zn1 O4 C22 -32.1(7) . . . . ?
O6 Zn1 O4 C22 179.9(7) . . . . ?
N3 Zn1 O4 C22 62.6(6) . . . . ?
N2 Zn1 O4 C22 151.8(6) . . . . ?
O5 Zn1 O4 C22 -103.3(6) . . . . ?
Zn2 Zn1 O4 C22 -142.0(7) . . . . ?
N4 Zn1 O4 Zn2 109.9(3) . . . . ?
O6 Zn1 O4 Zn2 -38.1(2) . . . . ?
N3 Zn1 O4 Zn2 -155.4(3) . . . . ?
N2 Zn1 O4 Zn2 -66.2(6) . . . . ?
O5 Zn1 O4 Zn2 38.7(2) . . . . ?
C4 C3 N4 C2 172.8(9) . . . . ?
C4 C3 N4 Zn1 11.2(14) . . . . ?
C1 C2 N4 C3 -85.8(11) . . . . ?
C1 C2 N4 Zn1 75.4(9) . . . . ?
O6 Zn1 N4 C3 -17.5(11) . . . . ?
N3 Zn1 N4 C3 168.8(8) . . . . ?
N2 Zn1 N4 C3 68.2(8) . . . . ?
O5 Zn1 N4 C3 -43.3(8) . . . . ?
O4 Zn1 N4 C3 -109.8(8) . . . . ?
Zn2 Zn1 N4 C3 -62.6(8) . . . . ?
O6 Zn1 N4 C2 -177.8(6) . . . . ?
N3 Zn1 N4 C2 8.5(8) . . . . ?
N2 Zn1 N4 C2 -92.1(8) . . . . ?
O5 Zn1 N4 C2 156.4(8) . . . . ?
O4 Zn1 N4 C2 89.9(8) . . . . ?
Zn2 Zn1 N4 C2 137.1(7) . . . . ?
N4 C3 C4 C5 -161.0(10) . . . . ?
N4 C3 C4 C9 23.2(16) . . . . ?
O4 Zn2 O5 C9 164.9(9) . . . . ?
O6 Zn2 O5 C9 87.3(8) . . . . ?
N6 Zn2 O5 C9 -111.9(8) . . . . ?
N7 Zn2 O5 C9 110.2(10) . . . . ?
N5 Zn2 O5 C9 -5.6(8) . . . . ?
Zn1 Zn2 O5 C9 125.6(9) . . . . ?
O4 Zn2 O5 Zn1 39.2(2) . . . . ?
O6 Zn2 O5 Zn1 -38.3(2) . . . . ?
N6 Zn2 O5 Zn1 122.5(3) . . . . ?
N7 Zn2 O5 Zn1 -15.4(8) . . . . ?
N5 Zn2 O5 Zn1 -131.2(3) . . . . ?
N4 Zn1 O5 C9 64.7(6) . . . . ?
O6 Zn1 O5 C9 -101.9(6) . . . . ?
N3 Zn1 O5 C9 153.8(6) . . . . ?
N2 Zn1 O5 C9 -31.0(7) . . . . ?
O4 Zn1 O5 C9 -179.1(7) . . . . ?
Zn2 Zn1 O5 C9 -140.4(7) . . . . ?
N4 Zn1 O5 Zn2 -154.9(3) . . . . ?
O6 Zn1 O5 Zn2 38.5(2) . . . . ?
N3 Zn1 O5 Zn2 -65.8(6) . . . . ?
N2 Zn1 O5 Zn2 109.4(3) . . . . ?
O4 Zn1 O5 Zn2 -38.7(2) . . . . ?
C9 C4 C5 C6 -4.4(15) . . . . ?
C3 C4 C5 C6 179.9(10) . . . . ?
O4 Zn2 N5 C11 -19.8(13) . . . . ?
O5 Zn2 N5 C11 3.5(8) . . . . ?
O6 Zn2 N5 C11 -69.7(8) . . . . ?
N6 Zn2 N5 C11 94.0(9) . . . . ?
N7 Zn2 N5 C11 -153.6(8) . . . . ?
Zn1 Zn2 N5 C11 -31.0(9) . . . . ?
O4 Zn2 N5 C12 156.4(7) . . . . ?
O5 Zn2 N5 C12 179.7(7) . . . . ?
O6 Zn2 N5 C12 106.5(7) . . . . ?
N6 Zn2 N5 C12 -89.7(7) . . . . ?
N7 Zn2 N5 C12 22.7(8) . . . . ?
Zn1 Zn2 N5 C12 145.3(6) . . . . ?
N4 Zn1 O6 C35 153.9(7) . . . . ?
N3 Zn1 O6 C35 -32.8(8) . . . . ?
N2 Zn1 O6 C35 62.9(7) . . . . ?
O5 Zn1 O6 C35 -179.5(7) . . . . ?
O4 Zn1 O6 C35 -103.1(7) . . . . ?
Zn2 Zn1 O6 C35 -141.1(8) . . . . ?
N4 Zn1 O6 Zn2 -65.0(6) . . . . ?
N3 Zn1 O6 Zn2 108.3(3) . . . . ?
N2 Zn1 O6 Zn2 -156.0(3) . . . . ?
O5 Zn1 O6 Zn2 -38.3(2) . . . . ?
O4 Zn1 O6 Zn2 38.0(2) . . . . ?
O4 Zn2 O6 C35 90.5(8) . . . . ?
O5 Zn2 O6 C35 168.1(8) . . . . ?
N6 Zn2 O6 C35 113.6(9) . . . . ?
N7 Zn2 O6 C35 -2.5(8) . . . . ?
N5 Zn2 O6 C35 -108.2(8) . . . . ?
Zn1 Zn2 O6 C35 129.2(9) . . . . ?
O4 Zn2 O6 Zn1 -38.7(2) . . . . ?
O5 Zn2 O6 Zn1 38.9(2) . . . . ?
N6 Zn2 O6 Zn1 -15.6(8) . . . . ?
N7 Zn2 O6 Zn1 -131.7(3) . . . . ?
N5 Zn2 O6 Zn1 122.6(3) . . . . ?
O4 Zn2 N6 C24 4.4(8) . . . . ?
O5 Zn2 N6 C24 -69.2(9) . . . . ?
O6 Zn2 N6 C24 -17.8(13) . . . . ?
N7 Zn2 N6 C24 93.9(9) . . . . ?
N5 Zn2 N6 C24 -153.8(8) . . . . ?
Zn1 Zn2 N6 C24 -29.4(9) . . . . ?
O4 Zn2 N6 C25 -179.3(7) . . . . ?
O5 Zn2 N6 C25 107.1(7) . . . . ?
O6 Zn2 N6 C25 158.5(7) . . . . ?
N7 Zn2 N6 C25 -89.8(7) . . . . ?
N5 Zn2 N6 C25 22.4(7) . . . . ?
Zn1 Zn2 N6 C25 146.8(6) . . . . ?
C4 C5 C6 C7 0.4(16) . . . . ?
C4 C5 C6 C10 -178.2(10) . . . . ?
O4 Zn2 N7 C37 -71.6(9) . . . . ?
O5 Zn2 N7 C37 -20.0(13) . . . . ?
O6 Zn2 N7 C37 2.1(8) . . . . ?
N6 Zn2 N7 C37 -155.8(8) . . . . ?
N5 Zn2 N7 C37 91.5(9) . . . . ?
Zn1 Zn2 N7 C37 -31.4(9) . . . . ?
O4 Zn2 N7 C38 104.2(6) . . . . ?
O5 Zn2 N7 C38 155.8(6) . . . . ?
O6 Zn2 N7 C38 177.8(7) . . . . ?
N6 Zn2 N7 C38 20.0(7) . . . . ?
N5 Zn2 N7 C38 -92.7(7) . . . . ?
Zn1 Zn2 N7 C38 144.3(6) . . . . ?
C5 C6 C7 C8 2.4(17) . . . . ?
C10 C6 C7 C8 -179.0(10) . . . . ?
C6 C7 C8 C9 -1.1(16) . . . . ?
C6 C7 C8 C11 -177.5(10) . . . . ?
Zn2 O5 C9 C4 -173.2(6) . . . . ?
Zn1 O5 C9 C4 -54.9(10) . . . . ?
Zn2 O5 C9 C8 8.9(14) . . . . ?
Zn1 O5 C9 C8 127.3(8) . . . . ?
C5 C4 C9 O5 -172.6(9) . . . . ?
C3 C4 C9 O5 3.1(14) . . . . ?
C5 C4 C9 C8 5.4(14) . . . . ?
C3 C4 C9 C8 -178.9(9) . . . . ?
C7 C8 C9 O5 175.2(9) . . . . ?
C11 C8 C9 O5 -8.6(15) . . . . ?
C7 C8 C9 C4 -2.7(14) . . . . ?
C11 C8 C9 C4 173.4(9) . . . . ?
C12 N5 C11 C8 178.1(10) . . . . ?
Zn2 N5 C11 C8 -5.6(16) . . . . ?
C7 C8 C11 N5 -176.3(10) . . . . ?
C9 C8 C11 N5 7.5(17) . . . . ?
C11 N5 C12 C13 -118.2(10) . . . . ?
Zn2 N5 C12 C13 65.2(10) . . . . ?
C26 N8 C13 C12 137.3(9) . . . . ?
C39 N8 C13 C12 -83.2(10) . . . . ?
N5 C12 C13 N8 -58.6(11) . . . . ?
C27 N1 C14 C15 -85.5(10) . . . . ?
C1 N1 C14 C15 126.7(9) . . . . ?
C16 N3 C15 C14 -83.4(10) . . . . ?
Zn1 N3 C15 C14 79.0(9) . . . . ?
N1 C14 C15 N3 -57.6(11) . . . . ?
C15 N3 C16 C17 175.5(9) . . . . ?
Zn1 N3 C16 C17 13.4(14) . . . . ?
N3 C16 C17 C18 -160.2(9) . . . . ?
N3 C16 C17 C22 19.2(15) . . . . ?
C22 C17 C18 C19 -0.7(15) . . . . ?
C16 C17 C18 C19 178.7(9) . . . . ?
C17 C18 C19 C20 -2.7(15) . . . . ?
C17 C18 C19 C23 179.9(10) . . . . ?
C18 C19 C20 C21 4.4(15) . . . . ?
C23 C19 C20 C21 -178.1(10) . . . . ?
C19 C20 C21 C22 -2.7(15) . . . . ?
C19 C20 C21 C24 -179.1(9) . . . . ?
Zn2 O4 C22 C17 -175.4(6) . . . . ?
Zn1 O4 C22 C17 -54.9(10) . . . . ?
Zn2 O4 C22 C21 7.1(14) . . . . ?
Zn1 O4 C22 C21 127.6(8) . . . . ?
C18 C17 C22 O4 -175.1(9) . . . . ?
C16 C17 C22 O4 5.5(14) . . . . ?
C18 C17 C22 C21 2.5(13) . . . . ?
C16 C17 C22 C21 -176.9(8) . . . . ?
C20 C21 C22 O4 176.8(9) . . . . ?
C24 C21 C22 O4 -7.1(14) . . . . ?
C20 C21 C22 C17 -0.8(13) . . . . ?
C24 C21 C22 C17 175.3(9) . . . . ?
C25 N6 C24 C21 176.9(9) . . . . ?
Zn2 N6 C24 C21 -6.8(15) . . . . ?
C20 C21 C24 N6 -176.4(10) . . . . ?
C22 C21 C24 N6 7.4(16) . . . . ?
C24 N6 C25 C26 -117.3(10) . . . . ?
Zn2 N6 C25 C26 65.9(10) . . . . ?
C39 N8 C26 C25 137.9(8) . . . . ?
C13 N8 C26 C25 -83.9(10) . . . . ?
N6 C25 C26 N8 -56.8(12) . . . . ?
C1 N1 C27 C28 -85.7(11) . . . . ?
C14 N1 C27 C28 127.2(9) . . . . ?
C29 N2 C28 C27 -86.6(11) . . . . ?
Zn1 N2 C28 C27 76.8(10) . . . . ?
N1 C27 C28 N2 -56.2(12) . . . . ?
C28 N2 C29 C30 173.1(8) . . . . ?
Zn1 N2 C29 C30 9.7(13) . . . . ?
N2 C29 C30 C31 -160.0(10) . . . . ?
N2 C29 C30 C35 20.0(15) . . . . ?
C29 C30 C31 C32 177.6(10) . . . . ?
C35 C30 C31 C32 -2.5(15) . . . . ?
C30 C31 C32 C33 -1.0(16) . . . . ?
C30 C31 C32 C36 -178.7(11) . . . . ?
C31 C32 C33 C34 2.5(16) . . . . ?
C36 C32 C33 C34 -179.9(11) . . . . ?
C32 C33 C34 C35 -0.3(15) . . . . ?
C32 C33 C34 C37 179.5(10) . . . . ?
Zn1 O6 C35 C34 125.8(8) . . . . ?
Zn2 O6 C35 C34 4.4(13) . . . . ?
Zn1 O6 C35 C30 -56.5(10) . . . . ?
Zn2 O6 C35 C30 -177.8(6) . . . . ?
C33 C34 C35 O6 174.7(9) . . . . ?
C37 C34 C35 O6 -5.1(14) . . . . ?
C33 C34 C35 C30 -3.1(13) . . . . ?
C37 C34 C35 C30 177.1(9) . . . . ?
C31 C30 C35 O6 -173.4(9) . . . . ?
C29 C30 C35 O6 6.6(14) . . . . ?
C31 C30 C35 C34 4.5(13) . . . . ?
C29 C30 C35 C34 -175.6(9) . . . . ?
C38 N7 C37 C34 -179.7(9) . . . . ?
Zn2 N7 C37 C34 -3.9(15) . . . . ?
C33 C34 C37 N7 -174.7(10) . . . . ?
C35 C34 C37 N7 5.2(16) . . . . ?
C37 N7 C38 C39 -115.8(9) . . . . ?
Zn2 N7 C38 C39 67.9(9) . . . . ?
C26 N8 C39 C38 -83.8(10) . . . . ?
C13 N8 C39 C38 138.1(9) . . . . ?
N7 C38 C39 N8 -61.1(11) . . . . ?
