#------------------------------------------------------------------------------
#$Date: 2018-06-01 18:07:19 +0300 (Fri, 01 Jun 2018) $
#$Revision: 208090 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/08/7230819.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_7230819
loop_
_publ_author_name
'Soury, Raoudha'
'Jabli, Mahjoub'
'Saleh, Tawfik A.'
'Abdul-Hassan, Wathiq Sattar'
'Saint-Aman, Eric'
'Loiseau, Frédérique'
'Philouze, Christian'
'Nasri, Habib'
_publ_section_title
;
 Tetrakis(ethyl-4(4-butyryl)oxyphenyl)porphyrinato zinc complexes with
 4,4′-bpyridin: synthesis, characterization, and its catalytic
 degradation of Calmagite
;
_journal_issue                   36
_journal_name_full               'RSC Advances'
_journal_page_first              20143
_journal_paper_doi               10.1039/C8RA01134F
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C78 H76 N6 O12 Zn'
_chemical_formula_sum            'C78 H76 N6 O12 Zn'
_chemical_formula_weight         1354.87
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
;
2015-04-18 deposited with the CCDC.
2018-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 127.821(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   25.890(5)
_cell_length_b                   18.024(5)
_cell_length_c                   18.699(5)
_cell_measurement_reflns_used    1411
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.57
_cell_volume                     6893(3)
_computing_cell_refinement       'Bruker Enraf Nonius kappa CCD'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics
'ORTEPIII(Burnett & Johnson, 1996 ; ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_diffrn_ambient_temperature      200
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46070
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.624647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2004/1 (Bruker,2004)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         7013
_refine_ls_number_restraints     253
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0798
_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)+(0.1382P)²+22.9703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2634
_reflns_number_gt                5341
_reflns_number_total             7020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ra01134f2.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7230819
_iucr_geom_hbonds_special_details
;
Cg1, Cg2, Cg7 and Cg9 are the centroids of the N1-C1/C4,
N2-C6/C9, N3-C38-C39-C40-C38A-C39A-C40A, C11/C16 rings respectively.
;
_publcif_datablock.id            {f7559d48-7c0c-4108-958e-2d554e0ef9c5}
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'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.5000 0.15343(3) 0.7500 0.0391(2) Uani 1 2 d S . .
N1 N 0.55471(17) 0.13816(19) 0.7053(2) 0.0415(7) Uani 1 1 d . . .
N2 N 0.41637(17) 0.1339(2) 0.6187(2) 0.0457(8) Uani 1 1 d . . .
N3 N 0.5000 0.2728(3) 0.7500 0.0498(12) Uani 1 2 d S . .
C4 C 0.5317(2) 0.1362(2) 0.6169(3) 0.0420(9) Uani 1 1 d . . .
C5 C 0.4660(2) 0.1326(2) 0.5407(3) 0.0431(9) Uani 1 1 d . . .
C6 C 0.4126(2) 0.1298(3) 0.5422(3) 0.0473(9) Uani 1 1 d . . .
C7 C 0.3451(2) 0.1225(4) 0.4639(3) 0.0632(13) Uani 1 1 d . . .
H7 H 0.3290 0.1193 0.4026 0.076 Uiso 1 1 calc R . .
C8 C 0.3095(2) 0.1210(4) 0.4937(3) 0.0667(14) Uani 1 1 d . . .
H8 H 0.2634 0.1156 0.4574 0.080 Uiso 1 1 calc R . .
C9 C 0.3538(2) 0.1291(3) 0.5910(3) 0.0522(10) Uani 1 1 d . A .
C10 C 0.3350(2) 0.1303(3) 0.6468(3) 0.0499(10) Uani 1 1 d . . .
C1 C 0.6220(2) 0.1348(2) 0.7580(3) 0.0451(9) Uani 1 1 d . . .
C2 C 0.6413(2) 0.1330(3) 0.7003(3) 0.0526(10) Uani 1 1 d . . .
H2 H 0.6847 0.1317 0.7193 0.063 Uiso 1 1 calc R . .
C3 C 0.5859(2) 0.1334(3) 0.6143(3) 0.0505(10) Uani 1 1 d . . .
H3 H 0.5833 0.1322 0.5613 0.061 Uiso 1 1 calc R . .
C11 C 0.4520(2) 0.1282(2) 0.4502(3) 0.0435(9) Uani 1 1 d . . .
C12 C 0.4617(3) 0.1883(3) 0.4137(3) 0.0607(12) Uani 1 1 d . . .
H12 H 0.4767 0.2337 0.4463 0.073 Uiso 1 1 calc R . .
C13 C 0.4506(3) 0.1845(3) 0.3319(3) 0.0648(13) Uani 1 1 d . . .
H13 H 0.4580 0.2269 0.3090 0.078 Uiso 1 1 calc R . .
C14 C 0.4287(3) 0.1193(3) 0.2830(3) 0.0552(11) Uani 1 1 d . . .
C15 C 0.4192(3) 0.0589(3) 0.3178(3) 0.0619(13) Uani 1 1 d . . .
H15 H 0.4043 0.0136 0.2850 0.074 Uiso 1 1 calc R . .
C16 C 0.4312(3) 0.0633(3) 0.4007(3) 0.0581(12) Uani 1 1 d . . .
H16 H 0.4250 0.0205 0.4242 0.070 Uiso 1 1 calc R . .
C38 C 0.5552(3) 0.3110(3) 0.7935(4) 0.0620(12) Uani 1 1 d . . .
H38 H 0.5952 0.2845 0.8244 0.074 Uiso 1 1 calc R . .
C39 C 0.5574(3) 0.3879(3) 0.7963(4) 0.0722(15) Uani 1 1 d U . .
H39 H 0.5983 0.4130 0.8298 0.087 Uiso 1 1 calc R . .
C40 C 0.5000 0.4277(4) 0.7500 0.0650(18) Uani 1 2 d SU . .
C41 C 0.5000 0.5119(5) 0.7500 0.091(2) Uani 1 2 d SU . .
N4 N 0.5000 0.6658(5) 0.7500 0.134(3) Uani 1 2 d SU . .
C42 C 0.5483(5) 0.5511(4) 0.8277(7) 0.115(2) Uani 1 1 d U . .
H42 H 0.5820 0.5256 0.8812 0.138 Uiso 1 1 calc R . .
C43 C 0.5460(6) 0.6277(4) 0.8250(8) 0.130(3) Uani 1 1 d U . .
H43 H 0.5783 0.6546 0.8782 0.157 Uiso 1 1 calc R . .
C23A C 0.2619(14) 0.1156(14) 0.602(2) 0.046(4) Uani 0.566(5) 1 d PU A 1
C24A C 0.2217(17) 0.1754(14) 0.575(3) 0.066(6) Uani 0.566(5) 1 d P A 1
H24A H 0.2386 0.2243 0.5860 0.079 Uiso 0.566(5) 1 calc PR A 1
C25A C 0.1572(7) 0.1643(8) 0.5339(10) 0.058(3) Uani 0.566(5) 1 d P A 1
H25A H 0.1286 0.2059 0.5118 0.070 Uiso 0.566(5) 1 calc PR A 1
C26A C 0.1326(5) 0.0952(8) 0.5231(7) 0.044(2) Uani 0.566(5) 1 d P A 1
C27A C 0.1748(5) 0.0328(7) 0.5509(8) 0.058(3) Uani 0.566(5) 1 d P A 1
H27A H 0.1580 -0.0161 0.5414 0.069 Uiso 0.566(5) 1 calc PR A 1
C28A C 0.2380(10) 0.0433(8) 0.5902(14) 0.062(4) Uani 0.566(5) 1 d PU A 1
H28A H 0.2666 0.0021 0.6101 0.075 Uiso 0.566(5) 1 calc PR A 1
O1 O 0.4190(2) 0.1214(3) 0.2027(3) 0.0843(13) Uani 1 1 d . . .
C17 C 0.4009(4) 0.0594(4) 0.1510(4) 0.0823(17) Uani 1 1 d . . .
H17A H 0.3600 0.0390 0.1366 0.099 Uiso 1 1 calc R . .
H17B H 0.4355 0.0211 0.1842 0.099 Uiso 1 1 calc R . .
C18 C 0.3906(4) 0.0804(5) 0.0643(4) 0.096(2) Uani 1 1 d . . .
H18A H 0.4326 0.0982 0.0798 0.115 Uiso 1 1 calc R . .
H18B H 0.3775 0.0356 0.0261 0.115 Uiso 1 1 calc R . .
C19 C 0.3414(5) 0.1373(7) 0.0128(7) 0.125(3) Uani 1 1 d U . .
H19A H 0.3500 0.1638 -0.0253 0.149 Uiso 1 1 calc R . .
H19B H 0.3449 0.1738 0.0552 0.149 Uiso 1 1 calc R . .
C20 C 0.2749(8) 0.1076(9) -0.0452(12) 0.167(3) Uani 1 1 d U . .
O2 O 0.2369(5) 0.0970(6) -0.0288(7) 0.191(3) Uani 1 1 d U . .
O3 O 0.2593(5) 0.0797(5) -0.1212(7) 0.172(3) Uani 1 1 d U . .
C21 C 0.1942(7) 0.0426(10) -0.1831(14) 0.235(8) Uani 1 1 d U . .
H21A H 0.1996 -0.0036 -0.2065 0.282 Uiso 1 1 calc R . .
H21B H 0.1788 0.0286 -0.1479 0.282 Uiso 1 1 calc R . .
C22 C 0.1449(8) 0.0876(9) -0.2587(11) 0.190(5) Uani 1 1 d U . .
H22A H 0.1043 0.0590 -0.2975 0.285 Uiso 1 1 calc R . .
H22B H 0.1599 0.1025 -0.2936 0.285 Uiso 1 1 calc R . .
H22C H 0.1369 0.1319 -0.2364 0.285 Uiso 1 1 calc R . .
O4A O 0.0694(3) 0.0778(4) 0.4850(5) 0.0622(12) Uani 0.566(5) 1 d P A 1
C32A C 0.0250(4) 0.1394(5) 0.4584(7) 0.061(2) Uani 0.566(5) 1 d P A 1
H32A H 0.0251 0.1714 0.4154 0.074 Uiso 0.566(5) 1 calc PR A 1
H32B H 0.0405 0.1695 0.5124 0.074 Uiso 0.566(5) 1 calc PR A 1
C33A C -0.0428(12) 0.1134(13) 0.4151(14) 0.108(5) Uani 0.566(5) 1 d PU A 1
H33A H -0.0531 0.0732 0.3720 0.130 Uiso 0.566(5) 1 calc PR A 1
H33B H -0.0439 0.0914 0.4627 0.130 Uiso 0.566(5) 1 calc PR A 1
C34A C -0.0870(14) 0.1606(12) 0.3738(19) 0.145(6) Uani 0.566(5) 1 d PDU A 1
H34A H -0.1064 0.1562 0.3090 0.174 Uiso 0.566(5) 1 calc PR A 1
H34B H -0.0655 0.2098 0.3942 0.174 Uiso 0.566(5) 1 calc PR A 1
C35A C -0.1400(12) 0.1626(12) 0.3783(16) 0.218(7) Uani 0.566(5) 1 d PDU A 1
C36A C -0.2614(16) 0.181(2) 0.293(2) 0.209(7) Uani 0.566(5) 1 d PDU A 1
H36A H -0.2756 0.1281 0.2829 0.251 Uiso 0.566(5) 1 calc PR A 1
H36B H -0.2943 0.2074 0.2358 0.251 Uiso 0.566(5) 1 calc PR A 1
O5A O -0.1290(11) 0.1611(12) 0.4524(15) 0.234(7) Uani 0.566(5) 1 d PDU A 1
O6A O -0.2024(12) 0.1824(13) 0.3050(14) 0.216(6) Uani 0.566(5) 1 d PDU A 1
C37A C -0.2643(15) 0.2110(19) 0.364(2) 0.210(7) Uani 0.566(5) 1 d PDU A 1
H37A H -0.3087 0.2053 0.3453 0.315 Uiso 0.566(5) 1 calc PR A 1
H37B H -0.2525 0.2637 0.3733 0.315 Uiso 0.566(5) 1 calc PR A 1
H37C H -0.2336 0.1839 0.4208 0.315 Uiso 0.566(5) 1 calc PR A 1
O4B O 0.0672(4) 0.1432(5) 0.5008(7) 0.0622(12) Uani 0.434(5) 1 d PDU A 2
C32B C 0.0367(7) 0.0795(10) 0.4981(13) 0.090(5) Uani 0.434(5) 1 d PU A 2
H32C H 0.0569 0.0611 0.5599 0.108 Uiso 0.434(5) 1 calc PR A 2
H32D H 0.0391 0.0401 0.4633 0.108 Uiso 0.434(5) 1 calc PR A 2
C33B C -0.0354(8) 0.1039(12) 0.4498(19) 0.100(7) Uani 0.434(5) 1 d PDU A 2
H33C H -0.0595 0.0641 0.4040 0.120 Uiso 0.434(5) 1 calc PR A 2
H33D H -0.0407 0.0917 0.4966 0.120 Uiso 0.434(5) 1 calc PR A 2
C34B C -0.0823(6) 0.1678(11) 0.4024(16) 0.134(14) Uani 0.434(5) 1 d PD A 2
H34C H -0.0772 0.1997 0.4494 0.161 Uiso 0.434(5) 1 calc PR A 2
H34D H -0.0681 0.1974 0.3726 0.161 Uiso 0.434(5) 1 calc PR A 2
C35B C -0.1539(5) 0.1517(7) 0.3327(9) 0.096(6) Uani 0.434(5) 1 d PDU A 2
O6B O -0.1823(5) 0.1686(9) 0.3725(7) 0.123(6) Uani 0.434(5) 1 d PD A 2
O5B O -0.1811(6) 0.1345(10) 0.2554(10) 0.171(9) Uani 0.434(5) 1 d PD A 2
C37B C -0.2784(12) 0.2291(11) 0.272(2) 0.149(11) Uani 0.434(5) 1 d PD A 2
H37D H -0.3263 0.2272 0.2337 0.224 Uiso 0.434(5) 1 calc PR A 2
H37E H -0.2644 0.2388 0.2349 0.224 Uiso 0.434(5) 1 calc PR A 2
H37F H -0.2626 0.2689 0.3170 0.224 Uiso 0.434(5) 1 calc PR A 2
C36B C -0.2510(5) 0.1567(9) 0.3200(13) 0.092(6) Uani 0.434(5) 1 d PD A 2
H36C H -0.2638 0.1457 0.3590 0.111 Uiso 0.434(5) 1 calc PR A 2
H36D H -0.2654 0.1155 0.2764 0.111 Uiso 0.434(5) 1 calc PR A 2
C24B C 0.226(3) 0.197(2) 0.570(4) 0.080(10) Uani 0.434(5) 1 d P A 2
H24B H 0.2444 0.2416 0.5683 0.096 Uiso 0.434(5) 1 calc PR A 2
C25B C 0.1611(10) 0.1986(12) 0.5355(16) 0.075(6) Uani 0.434(5) 1 d P A 2
H25B H 0.1367 0.2434 0.5125 0.090 Uiso 0.434(5) 1 calc PR A 2
C26B C 0.1330(6) 0.1352(13) 0.5354(11) 0.060(4) Uani 0.434(5) 1 d PD A 2
C27B C 0.1669(11) 0.0695(12) 0.5627(14) 0.070(4) Uani 0.434(5) 1 d P A 2
H27B H 0.1460 0.0241 0.5566 0.084 Uiso 0.434(5) 1 calc PR A 2
C28B C 0.2351(14) 0.0711(14) 0.601(2) 0.075(6) Uani 0.434(5) 1 d PU A 2
H28B H 0.2590 0.0260 0.6229 0.090 Uiso 0.434(5) 1 calc PR A 2
C23B C 0.267(2) 0.134(2) 0.607(3) 0.055(8) Uani 0.434(5) 1 d PU 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
N1 Zn N1 164.62(19) . 2_656
N1 Zn N2 88.79(14) . 2_656
N1 Zn N2 88.62(14) 2_656 2_656
N1 Zn N2 88.62(14) . .
N1 Zn N2 88.79(14) 2_656 .
N2 Zn N2 160.5(2) 2_656 .
N1 Zn N3 97.69(10) . .
N1 Zn N3 97.69(10) 2_656 .
N2 Zn N3 99.73(11) 2_656 .
N2 Zn N3 99.73(11) . .
C4 N1 C1 106.5(3) . .
C4 N1 Zn 126.5(3) . .
C1 N1 Zn 126.8(3) . .
C9 N2 C6 106.9(3) . .
C9 N2 Zn 126.3(3) . .
C6 N2 Zn 126.6(3) . .
C38 N3 C38 117.3(6) . 2_656
C38 N3 Zn 121.3(3) . .
C38 N3 Zn 121.3(3) 2_656 .
N1 C4 C5 125.9(4) . .
N1 C4 C3 109.3(4) . .
C5 C4 C3 124.7(4) . .
C4 C5 C6 125.6(4) . .
C4 C5 C11 116.9(4) . .
C6 C5 C11 117.5(4) . .
N2 C6 C5 125.3(4) . .
N2 C6 C7 109.3(4) . .
C5 C6 C7 125.4(4) . .
C8 C7 C6 107.1(4) . .
C8 C7 H7 126.5 . .
C6 C7 H7 126.5 . .
C7 C8 C9 107.7(4) . .
C7 C8 H8 126.1 . .
C9 C8 H8 126.1 . .
N2 C9 C10 126.2(4) . .
N2 C9 C8 109.0(4) . .
C10 C9 C8 124.8(4) . .
C9 C10 C1 125.4(4) . 2_656
C9 C10 C23B 120(2) . .
C1 C10 C23B 115(2) 2_656 .
C9 C10 C23A 117.6(13) . .
C1 C10 C23A 116.6(13) 2_656 .
C23B C10 C23A 13(2) . .
N1 C1 C10 125.2(4) . 2_656
N1 C1 C2 109.4(4) . .
C10 C1 C2 125.3(4) 2_656 .
C3 C2 C1 107.0(4) . .
C3 C2 H2 126.5 . .
C1 C2 H2 126.5 . .
C2 C3 C4 107.8(4) . .
C2 C3 H3 126.1 . .
C4 C3 H3 126.1 . .
C16 C11 C12 116.5(4) . .
C16 C11 C5 121.8(4) . .
C12 C11 C5 121.7(4) . .
C13 C12 C11 122.3(5) . .
C13 C12 H12 118.8 . .
C11 C12 H12 118.8 . .
C12 C13 C14 120.0(5) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
O1 C14 C15 125.5(5) . .
O1 C14 C13 115.5(5) . .
C15 C14 C13 119.0(4) . .
C14 C15 C16 120.4(4) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C11 C16 C15 121.8(4) . .
C11 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
N3 C38 C39 123.2(5) . .
N3 C38 H38 118.4 . .
C39 C38 H38 118.4 . .
C40 C39 C38 119.6(6) . .
C40 C39 H39 120.2 . .
C38 C39 H39 120.2 . .
C39 C40 C39 117.2(7) . 2_656
C39 C40 C41 121.4(3) . .
C39 C40 C41 121.4(3) 2_656 .
C42 C41 C42 119.2(10) . 2_656
C42 C41 C40 120.4(5) . .
C42 C41 C40 120.4(5) 2_656 .
C43 N4 C43 118.6(11) 2_656 .
C43 C42 C41 118.5(10) . .
C43 C42 H42 120.8 . .
C41 C42 H42 120.8 . .
N4 C43 C42 122.6(11) . .
N4 C43 H43 118.7 . .
C42 C43 H43 118.7 . .
C24A C23A C28A 121(2) . .
C24A C23A C10 118(2) . .
C28A C23A C10 121(2) . .
C25A C24A C23A 119(2) . .
C25A C24A H24A 120.3 . .
C23A C24A H24A 120.3 . .
C24A C25A C26A 121.4(15) . .
C24A C25A H25A 119.3 . .
C26A C25A H25A 119.3 . .
C25A C26A O4A 126.4(12) . .
C25A C26A C27A 119.0(9) . .
O4A C26A C27A 114.6(11) . .
C28A C27A C26A 119.7(11) . .
C28A C27A H27A 120.1 . .
C26A C27A H27A 120.1 . .
C27A C28A C23A 119.6(16) . .
C27A C28A H28A 120.2 . .
C23A C28A H28A 120.2 . .
C17 O1 C14 120.8(5) . .
O1 C17 C18 108.2(6) . .
O1 C17 H17A 110.1 . .
C18 C17 H17A 110.1 . .
O1 C17 H17B 110.1 . .
C18 C17 H17B 110.1 . .
H17A C17 H17B 108.4 . .
C19 C18 C17 113.2(6) . .
C19 C18 H18A 108.9 . .
C17 C18 H18A 108.9 . .
C19 C18 H18B 108.9 . .
C17 C18 H18B 108.9 . .
H18A C18 H18B 107.8 . .
C18 C19 C20 112.9(11) . .
C18 C19 H19A 109.0 . .
C20 C19 H19A 109.0 . .
C18 C19 H19B 109.0 . .
C20 C19 H19B 109.0 . .
H19A C19 H19B 107.8 . .
O2 C20 O3 117.0(16) . .
O2 C20 C19 129.7(16) . .
O3 C20 C19 112.5(12) . .
C20 O3 C21 117.5(14) . .
C22 C21 O3 114.1(14) . .
C22 C21 H21A 108.7 . .
O3 C21 H21A 108.7 . .
C22 C21 H21B 108.7 . .
O3 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C26A O4A C32A 116.6(9) . .
O4A C32A C33A 111.6(12) . .
O4A C32A H32A 109.3 . .
C33A C32A H32A 109.3 . .
O4A C32A H32B 109.3 . .
C33A C32A H32B 109.3 . .
H32A C32A H32B 108.0 . .
C34A C33A C32A 116.8(19) . .
C34A C33A H33A 108.1 . .
C32A C33A H33A 108.1 . .
C34A C33A H33B 108.1 . .
C32A C33A H33B 108.1 . .
H33A C33A H33B 107.3 . .
C33A C34A C35A 122.1(18) . .
C33A C34A H34A 106.8 . .
C35A C34A H34A 106.8 . .
C33A C34A H34B 106.8 . .
C35A C34A H34B 106.8 . .
H34A C34A H34B 106.6 . .
O5A C35A O6A 116.6(19) . .
O5A C35A C34A 120(2) . .
O6A C35A C34A 122(2) . .
O6A C36A C37A 120(3) . .
O6A C36A H36A 107.4 . .
C37A C36A H36A 107.4 . .
O6A C36A H36B 107.4 . .
C37A C36A H36B 107.4 . .
H36A C36A H36B 106.9 . .
C35A O6A C36A 131(3) . .
C36A C37A H37A 109.5 . .
C36A C37A H37B 109.5 . .
H37A C37A H37B 109.5 . .
C36A C37A H37C 109.5 . .
H37A C37A H37C 109.5 . .
H37B C37A H37C 109.5 . .
C32B O4B C26B 115.8(13) . .
O4B C32B C33B 104.0(13) . .
O4B C32B H32C 110.9 . .
C33B C32B H32C 110.9 . .
O4B C32B H32D 110.9 . .
C33B C32B H32D 110.9 . .
H32C C32B H32D 109.0 . .
C34B C33B C32B 143.4(14) . .
C34B C33B H33C 101.1 . .
C32B C33B H33C 101.1 . .
C34B C33B H33D 101.1 . .
C32B C33B H33D 101.1 . .
H33C C33B H33D 104.5 . .
C35B C34B C33B 118.9(15) . .
C35B C34B H34C 107.6 . .
C33B C34B H34C 107.6 . .
C35B C34B H34D 107.6 . .
C33B C34B H34D 107.6 . .
H34C C34B H34D 107.0 . .
O5B C35B O6B 126.9(12) . .
O5B C35B C34B 126.6(17) . .
O6B C35B C34B 106.0(13) . .
C35B O6B C36B 117.0(13) . .
C36B C37B H37D 109.5 . .
C36B C37B H37E 109.5 . .
H37D C37B H37E 109.5 . .
C36B C37B H37F 109.5 . .
H37D C37B H37F 109.5 . .
H37E C37B H37F 109.5 . .
O6B C36B C37B 102.4(14) . .
O6B C36B H36C 111.3 . .
C37B C36B H36C 111.3 . .
O6B C36B H36D 111.3 . .
C37B C36B H36D 111.3 . .
H36C C36B H36D 109.2 . .
C25B C24B C23B 126(3) . .
C25B C24B H24B 117.0 . .
C23B C24B H24B 117.0 . .
C26B C25B C24B 119(2) . .
C26B C25B H25B 120.7 . .
C24B C25B H25B 120.7 . .
C25B C26B C27B 120.4(13) . .
C25B C26B O4B 114.2(16) . .
C27B C26B O4B 125.3(18) . .
C26B C27B C28B 118.5(15) . .
C26B C27B H27B 120.8 . .
C28B C27B H27B 120.8 . .
C23B C28B C27B 124(3) . .
C23B C28B H28B 118.2 . .
C27B C28B H28B 118.2 . .
C28B C23B C24B 112(4) . .
C28B C23B C10 119(4) . .
C24B C23B C10 128(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn N1 2.057(3) .
Zn N1 2.057(3) 2_656
Zn N2 2.078(3) 2_656
Zn N2 2.078(3) .
Zn N3 2.152(5) .
N1 C4 1.373(5) .
N1 C1 1.381(5) .
N2 C9 1.367(6) .
N2 C6 1.376(5) .
N3 C38 1.324(6) .
N3 C38 1.324(6) 2_656
C4 C5 1.399(6) .
C4 C3 1.436(6) .
C5 C6 1.399(6) .
C5 C11 1.500(6) .
C6 C7 1.440(6) .
C7 C8 1.340(7) .
C7 H7 0.9500 .
C8 C9 1.445(6) .
C8 H8 0.9500 .
C9 C10 1.395(7) .
C10 C1 1.409(6) 2_656
C10 C23B 1.43(5) .
C10 C23A 1.55(3) .
C1 C10 1.409(6) 2_656
C1 C2 1.440(6) .
C2 C3 1.347(7) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C11 C16 1.379(6) .
C11 C12 1.384(7) .
C12 C13 1.373(7) .
C12 H12 0.9500 .
C13 C14 1.380(7) .
C13 H13 0.9500 .
C14 O1 1.361(6) .
C14 C15 1.367(7) .
C15 C16 1.384(6) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C38 C39 1.387(7) .
C38 H38 0.9500 .
C39 C40 1.377(7) .
C39 H39 0.9500 .
C40 C39 1.377(7) 2_656
C40 C41 1.517(11) .
C41 C42 1.394(10) .
C41 C42 1.394(10) 2_656
N4 C43 1.344(12) 2_656
N4 C43 1.344(12) .
C42 C43 1.382(11) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C23A C24A 1.36(4) .
C23A C28A 1.40(2) .
C24A C25A 1.36(4) .
C24A H24A 0.9500 .
C25A C26A 1.358(16) .
C25A H25A 0.9500 .
C26A O4A 1.361(12) .
C26A C27A 1.426(14) .
C27A C28A 1.33(2) .
C27A H27A 0.9500 .
C28A H28A 0.9500 .
O1 C17 1.359(8) .
C17 C18 1.520(9) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.449(13) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.462(17) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 O2 1.212(14) .
C20 O3 1.315(16) .
O3 C21 1.496(16) .
C21 C22 1.44(2) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
O4A C32A 1.449(11) .
C32A C33A 1.49(2) .
C32A H32A 0.9900 .
C32A H32B 0.9900 .
C33A C34A 1.24(3) .
C33A H33A 0.9900 .
C33A H33B 0.9900 .
C34A C35A 1.43(3) .
C34A H34A 0.9900 .
C34A H34B 0.9900 .
C35A O5A 1.232(10) .
C35A O6A 1.378(10) .
C36A O6A 1.400(10) .
C36A C37A 1.488(10) .
C36A H36A 0.9900 .
C36A H36B 0.9900 .
C37A H37A 0.9800 .
C37A H37B 0.9800 .
C37A H37C 0.9800 .
O4B C32B 1.376(18) .
O4B C26B 1.411(10) .
C32B C33B 1.56(2) .
C32B H32C 0.9900 .
C32B H32D 0.9900 .
C33B C34B 1.505(10) .
C33B H33C 0.9900 .
C33B H33D 0.9900 .
C34B C35B 1.502(10) .
C34B H34C 0.9900 .
C34B H34D 0.9900 .
C35B O5B 1.197(10) .
C35B O6B 1.365(10) .
O6B C36B 1.424(9) .
C37B C36B 1.492(10) .
C37B H37D 0.9800 .
C37B H37E 0.9800 .
C37B H37F 0.9800 .
C36B H36C 0.9900 .
C36B H36D 0.9900 .
C24B C25B 1.39(5) .
C24B C23B 1.40(7) .
C24B H24B 0.9500 .
C25B C26B 1.35(2) .
C25B H25B 0.9500 .
C26B C27B 1.37(2) .
C27B C28B 1.44(4) .
C27B H27B 0.9500 .
C28B C23B 1.38(3) .
C28B H28B 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C19 H19B O1 0.99 2.39 2.825(11) 106 1_555 yes
C21 H21B O2 0.99 2.15 2.57(2) 103 1_555 yes
C33A H33B O5A 0.99 2.44 2.85(5) 105 1_555 yes
C37A H37A O5A 0.98 2.43 2.95(5) 113 1_555 yes
C37A H37C O2 0.98 2.60 3.40(4) 139 2_555 yes
C43 H43 O5A 0.95 2.58 3.37(3) 140 4_556 yes
C15 H15 Cg1 0.95 2.54 3.503(6) 138 3_656 yes
C18 H18A Cg9 0.99 2.82 3.800(11) 170 2_655 yes
C18 H18B Cg2 0.99 2.98 3.7736(9) 138 4_554 yes
C32A H32A Cg7 0.99 2.77 3.543(11) 135 7_556 yes
C32A H32A Cg7 0.99 2.77 3.543(11) 135 8_454 yes
C25B H25B Cg2 0.95 2.52 3.34(2) 145 7_556 yes
C37B H37D Cg9 0.98 2.99 3.82(3) 143 2_555 yes
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
