#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:27:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180340 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/09/7200936.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_7200936
loop_
_publ_author_name
'Baudron, Stéphane A.'
'Salazar-Mendoza, Domingo'
'Hosseini, Mir Wais'
_publ_section_title
;
 Combination of primary amide and dipyrrin for the elaboration of
 extended architectures built upon both coordination and hydrogen
 bonding
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1245
_journal_paper_doi               10.1039/b901167f
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C32 H24 N6 O2 Zn, 2(C4 H8 O2)'
_chemical_formula_sum            'C40 H40 N6 O6 Zn'
_chemical_formula_weight         766.19
_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                103.3150(10)
_cell_angle_beta                 97.276(2)
_cell_angle_gamma                95.440(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9609(3)
_cell_length_b                   13.6458(3)
_cell_length_c                   14.1783(3)
_cell_measurement_reflns_used    4338
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.37
_cell_volume                     1844.87(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19542
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.9580
_exptl_absorpt_correction_T_min  0.8632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0642
_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)+(0.0656P)²+3.5041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1781
_reflns_number_gt                6104
_reflns_number_total             8216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901167f.txt
_cod_data_source_block           compound5
_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 
;
_cod_original_cell_volume        1844.86(8)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7200936
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
C1 C 0.5008(4) 0.1719(3) 0.2269(3) 0.0444(10) Uani 1 1 d . . .
H1 H 0.5424 0.2254 0.2060 0.053 Uiso 1 1 calc R . .
C2 C 0.5633(4) 0.0861(4) 0.2387(3) 0.0454(10) Uani 1 1 d . . .
H2 H 0.6497 0.0725 0.2257 0.055 Uiso 1 1 calc R . .
C3 C 0.4719(4) 0.0271(3) 0.2727(3) 0.0362(9) Uani 1 1 d . . .
H3 H 0.4847 -0.0342 0.2885 0.043 Uiso 1 1 calc R . .
C4 C 0.3534(4) 0.0772(3) 0.2797(2) 0.0273(7) Uani 1 1 d . . .
C5 C 0.2322(4) 0.0438(2) 0.3097(2) 0.0252(7) Uani 1 1 d . . .
C6 C 0.1116(4) 0.0891(3) 0.3093(2) 0.0278(7) Uani 1 1 d . . .
C7 C -0.0038(4) 0.0643(3) 0.3525(3) 0.0350(8) Uani 1 1 d . . .
H7 H -0.0172 0.0106 0.3819 0.042 Uiso 1 1 calc R . .
C8 C -0.0919(5) 0.1341(4) 0.3429(3) 0.0452(10) Uani 1 1 d . . .
H8 H -0.1759 0.1373 0.3649 0.054 Uiso 1 1 calc R . .
C9 C -0.0304(5) 0.1993(3) 0.2937(3) 0.0445(10) Uani 1 1 d . . .
H9 H -0.0691 0.2537 0.2773 0.053 Uiso 1 1 calc R . .
C10 C 0.2342(4) -0.0476(2) 0.3507(2) 0.0255(7) Uani 1 1 d . . .
C11 C 0.3190(4) -0.0422(3) 0.4379(2) 0.0275(7) Uani 1 1 d . . .
H11 H 0.3743 0.0181 0.4698 0.033 Uiso 1 1 calc R . .
C12 C 0.3222(4) -0.1255(3) 0.4777(2) 0.0279(7) Uani 1 1 d . . .
H12 H 0.3804 -0.1212 0.5357 0.034 Uiso 1 1 calc R . .
C13 C 0.2382(4) -0.2162(2) 0.4311(2) 0.0248(7) Uani 1 1 d . . .
C14 C 0.1523(4) -0.2211(3) 0.3451(3) 0.0316(8) Uani 1 1 d . . .
H14 H 0.0949 -0.2807 0.3140 0.038 Uiso 1 1 calc R . .
C15 C 0.1509(4) -0.1380(3) 0.3049(3) 0.0331(8) Uani 1 1 d . . .
H15 H 0.0937 -0.1426 0.2464 0.040 Uiso 1 1 calc R . .
C16 C 0.2370(4) -0.3056(3) 0.4759(2) 0.0296(8) Uani 1 1 d . . .
C17 C 0.2796(5) 0.4588(3) 0.2775(3) 0.0406(9) Uani 1 1 d . . .
H17 H 0.2895 0.4562 0.3429 0.049 Uiso 1 1 calc R . .
C18 C 0.2978(5) 0.5484(3) 0.2460(3) 0.0416(10) Uani 1 1 d . . .
H18 H 0.3205 0.6140 0.2855 0.050 Uiso 1 1 calc R . .
C19 C 0.2754(4) 0.5207(3) 0.1456(3) 0.0365(9) Uani 1 1 d . . .
H19 H 0.2809 0.5640 0.1039 0.044 Uiso 1 1 calc R . .
C20 C 0.2422(4) 0.4137(2) 0.1171(2) 0.0291(8) Uani 1 1 d . . .
C21 C 0.2098(4) 0.3528(3) 0.0212(3) 0.0293(7) Uani 1 1 d . . .
C22 C 0.1789(4) 0.2476(3) -0.0084(2) 0.0286(7) Uani 1 1 d . . .
C23 C 0.1483(4) 0.1853(3) -0.1055(3) 0.0347(8) Uani 1 1 d . . .
H23 H 0.1415 0.2076 -0.1630 0.042 Uiso 1 1 calc R . .
C24 C 0.1306(5) 0.0862(3) -0.0991(3) 0.0407(9) Uani 1 1 d . . .
H24 H 0.1097 0.0284 -0.1508 0.049 Uiso 1 1 calc R . .
C25 C 0.1507(5) 0.0899(3) 0.0016(3) 0.0394(9) Uani 1 1 d . . .
H25 H 0.1452 0.0328 0.0269 0.047 Uiso 1 1 calc R . .
C26 C 0.2106(4) 0.4060(3) -0.0609(2) 0.0294(8) Uani 1 1 d . . .
C27 C 0.3326(4) 0.4342(3) -0.0909(3) 0.0359(9) Uani 1 1 d . . .
H27 H 0.4147 0.4235 -0.0581 0.043 Uiso 1 1 calc R . .
C28 C 0.3323(4) 0.4784(3) -0.1698(3) 0.0361(9) Uani 1 1 d . . .
H28 H 0.4145 0.4973 -0.1894 0.043 Uiso 1 1 calc R . .
C29 C 0.2107(4) 0.4947(3) -0.2195(2) 0.0296(8) Uani 1 1 d . . .
C30 C 0.0895(4) 0.4683(3) -0.1886(3) 0.0354(9) Uani 1 1 d . . .
H30 H 0.0076 0.4798 -0.2211 0.042 Uiso 1 1 calc R . .
C31 C 0.0890(4) 0.4249(3) -0.1092(3) 0.0368(9) Uani 1 1 d . . .
H31 H 0.0069 0.4082 -0.0883 0.044 Uiso 1 1 calc R . .
N1 N 0.3757(3) 0.1672(2) 0.2494(2) 0.0334(7) Uani 1 1 d . . .
N2 N 0.0909(3) 0.1741(2) 0.2729(2) 0.0333(7) Uani 1 1 d . . .
N3 N 0.3518(3) -0.3139(3) 0.5300(2) 0.0403(8) Uani 1 1 d . . .
H3A H 0.3557 -0.3630 0.5585 0.048 Uiso 1 1 calc R . .
H3B H 0.4226 -0.2701 0.5367 0.048 Uiso 1 1 calc R . .
N4 N 0.2466(4) 0.3775(2) 0.2021(2) 0.0352(7) Uani 1 1 d . . .
N5 N 0.1783(3) 0.1844(2) 0.0564(2) 0.0329(7) Uani 1 1 d . . .
N6 N 0.1066(4) 0.5258(3) -0.3730(2) 0.0407(8) Uani 1 1 d . . .
H6A H 0.1077 0.5510 -0.4232 0.049 Uiso 1 1 calc R . .
H6B H 0.0333 0.4915 -0.3656 0.049 Uiso 1 1 calc R . .
O1 O 0.1317(3) -0.36662(19) 0.46357(19) 0.0361(6) Uani 1 1 d . . .
O2 O 0.3257(3) 0.5883(3) -0.3137(2) 0.0556(9) Uani 1 1 d . . .
Zn1 Zn 0.22148(5) 0.23329(3) 0.20131(3) 0.03549(15) Uani 1 1 d . . .
C32 C 0.2185(4) 0.5399(3) -0.3064(3) 0.0351(9) Uani 1 1 d . . .
C33 C 0.6853(5) 0.8185(5) 0.3136(4) 0.0605(14) Uani 1 1 d . . .
H33A H 0.6615 0.8162 0.2446 0.073 Uiso 1 1 calc R . .
H33B H 0.7032 0.8892 0.3497 0.073 Uiso 1 1 calc R . .
C34 C 0.5691(5) 0.7665(4) 0.3480(4) 0.0571(13) Uani 1 1 d . . .
H34A H 0.4881 0.7989 0.3364 0.069 Uiso 1 1 calc R . .
H34B H 0.5501 0.6961 0.3110 0.069 Uiso 1 1 calc R . .
C35 C 0.7203(6) 0.7242(4) 0.4665(4) 0.0604(13) Uani 1 1 d . . .
H35A H 0.7024 0.6525 0.4337 0.072 Uiso 1 1 calc R . .
H35B H 0.7447 0.7302 0.5362 0.072 Uiso 1 1 calc R . .
C36 C 0.8371(5) 0.7727(5) 0.4289(4) 0.0601(13) Uani 1 1 d . . .
H36A H 0.8609 0.8426 0.4664 0.072 Uiso 1 1 calc R . .
H36B H 0.9158 0.7374 0.4384 0.072 Uiso 1 1 calc R . .
O3 O 0.6001(3) 0.7707(2) 0.4499(2) 0.0487(7) Uani 1 1 d . . .
O4 O 0.8048(3) 0.7705(3) 0.3278(2) 0.0571(9) Uani 1 1 d . . .
C37 C 0.7575(9) 0.2773(8) -0.0283(8) 0.1313(18) Uani 1 1 d . . .
H37A H 0.7503 0.3337 0.0260 0.158 Uiso 1 1 calc R . .
H37B H 0.8211 0.3009 -0.0672 0.158 Uiso 1 1 calc R . .
C38 C 0.8090(9) 0.1940(8) 0.0100(8) 0.1313(18) Uani 1 1 d . . .
H38A H 0.8440 0.1486 -0.0419 0.158 Uiso 1 1 calc R . .
H38B H 0.8844 0.2222 0.0626 0.158 Uiso 1 1 calc R . .
C39 C 0.5888(9) 0.1191(9) -0.0084(8) 0.1313(18) Uani 1 1 d . . .
H39A H 0.5217 0.0921 0.0261 0.158 Uiso 1 1 calc R . .
H39B H 0.5925 0.0674 -0.0675 0.158 Uiso 1 1 calc R . .
C40 C 0.5456(9) 0.2014(8) -0.0348(8) 0.1313(18) Uani 1 1 d . . .
H40A H 0.5342 0.2512 0.0237 0.158 Uiso 1 1 calc R . .
H40B H 0.4572 0.1814 -0.0759 0.158 Uiso 1 1 calc R . .
O5 O 0.7068(8) 0.1355(5) 0.0465(4) 0.122(2) Uani 1 1 d . . .
O6 O 0.6335(8) 0.2452(6) -0.0842(5) 0.153(3) 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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 '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
N1 C1 C2 111.8(4) . . ?
N1 C1 H1 124.1 . . ?
C2 C1 H1 124.1 . . ?
C3 C2 C1 106.5(4) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
C2 C3 C4 107.0(4) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C5 124.3(3) . . ?
N1 C4 C3 108.5(3) . . ?
C5 C4 C3 127.2(3) . . ?
C4 C5 C6 127.2(3) . . ?
C4 C5 C10 116.1(3) . . ?
C6 C5 C10 116.6(3) . . ?
N2 C6 C5 124.5(3) . . ?
N2 C6 C7 108.1(3) . . ?
C5 C6 C7 127.2(3) . . ?
C8 C7 C6 107.4(4) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 106.3(4) . . ?
C7 C8 H8 126.9 . . ?
C9 C8 H8 126.9 . . ?
N2 C9 C8 111.8(4) . . ?
N2 C9 H9 124.1 . . ?
C8 C9 H9 124.1 . . ?
C11 C10 C15 118.8(3) . . ?
C11 C10 C5 119.6(3) . . ?
C15 C10 C5 121.7(3) . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 C16 120.4(3) . . ?
C12 C13 C16 120.5(3) . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C10 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
O1 C16 N3 122.8(3) . . ?
O1 C16 C13 120.7(3) . . ?
N3 C16 C13 116.5(3) . . ?
N4 C17 C18 111.7(3) . . ?
N4 C17 H17 124.1 . . ?
C18 C17 H17 124.1 . . ?
C19 C18 C17 106.6(3) . . ?
C19 C18 H18 126.7 . . ?
C17 C18 H18 126.7 . . ?
C18 C19 C20 107.2(3) . . ?
C18 C19 H19 126.4 . . ?
C20 C19 H19 126.4 . . ?
C21 C20 N4 124.8(3) . . ?
C21 C20 C19 126.9(3) . . ?
N4 C20 C19 108.3(3) . . ?
C22 C21 C20 127.8(3) . . ?
C22 C21 C26 115.2(3) . . ?
C20 C21 C26 117.0(3) . . ?
C21 C22 N5 123.9(3) . . ?
C21 C22 C23 128.0(3) . . ?
N5 C22 C23 108.1(3) . . ?
C24 C23 C22 107.5(3) . . ?
C24 C23 H23 126.2 . . ?
C22 C23 H23 126.2 . . ?
C23 C24 C25 105.8(3) . . ?
C23 C24 H24 127.1 . . ?
C25 C24 H24 127.1 . . ?
N5 C25 C24 112.2(3) . . ?
N5 C25 H25 123.9 . . ?
C24 C25 H25 123.9 . . ?
C27 C26 C31 119.2(3) . . ?
C27 C26 C21 120.3(3) . . ?
C31 C26 C21 120.5(3) . . ?
C26 C27 C28 120.1(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 119.3(3) . . ?
C30 C29 C32 123.2(3) . . ?
C28 C29 C32 117.5(3) . . ?
C29 C30 C31 120.4(4) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 120.3(4) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.9 . . ?
C1 N1 C4 106.3(3) . . ?
C1 N1 Zn1 128.0(2) . . ?
C4 N1 Zn1 121.2(3) . . ?
C9 N2 C6 106.4(3) . . ?
C9 N2 Zn1 130.8(3) . . ?
C6 N2 Zn1 122.8(3) . . ?
C16 N3 H3A 120.0 . . ?
C16 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C17 N4 C20 106.2(3) . . ?
C17 N4 Zn1 129.8(3) . . ?
C20 N4 Zn1 123.9(2) . . ?
C25 N5 C22 106.5(3) . . ?
C25 N5 Zn1 129.1(2) . . ?
C22 N5 Zn1 124.3(2) . . ?
C32 N6 H6A 120.0 . . ?
C32 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
N4 Zn1 N2 123.50(14) . . ?
N4 Zn1 N1 120.70(14) . . ?
N2 Zn1 N1 94.70(12) . . ?
N4 Zn1 N5 95.15(12) . . ?
N2 Zn1 N5 114.30(13) . . ?
N1 Zn1 N5 109.08(13) . . ?
O2 C32 N6 122.4(3) . . ?
O2 C32 C29 119.8(3) . . ?
N6 C32 C29 117.9(3) . . ?
O4 C33 C34 110.5(4) . . ?
O4 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
O4 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
O3 C34 C33 110.8(4) . . ?
O3 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
O3 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
O3 C35 C36 111.2(4) . . ?
O3 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
O3 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
O4 C36 C35 112.0(4) . . ?
O4 C36 H36A 109.2 . . ?
C35 C36 H36A 109.2 . . ?
O4 C36 H36B 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C34 O3 C35 109.1(4) . . ?
C36 O4 C33 109.0(4) . . ?
O6 C37 C38 110.3(8) . . ?
O6 C37 H37A 109.6 . . ?
C38 C37 H37A 109.6 . . ?
O6 C37 H37B 109.6 . . ?
C38 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
O5 C38 C37 113.8(7) . . ?
O5 C38 H38A 108.8 . . ?
C37 C38 H38A 108.8 . . ?
O5 C38 H38B 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
O5 C39 C40 115.2(10) . . ?
O5 C39 H39A 108.5 . . ?
C40 C39 H39A 108.5 . . ?
O5 C39 H39B 108.5 . . ?
C40 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 O6 113.0(9) . . ?
C39 C40 H40A 109.0 . . ?
O6 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
O6 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C39 O5 C38 112.6(7) . . ?
C37 O6 C40 111.0(8) . . ?
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
C1 N1 1.324(5) . ?
C1 C2 1.410(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.365(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.421(5) . ?
C3 H3 0.9300 . ?
C4 N1 1.399(4) . ?
C4 C5 1.400(5) . ?
C5 C6 1.402(5) . ?
C5 C10 1.494(4) . ?
C6 N2 1.396(4) . ?
C6 C7 1.418(5) . ?
C7 C8 1.373(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(6) . ?
C8 H8 0.9300 . ?
C9 N2 1.337(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(4) . ?
C10 C15 1.390(5) . ?
C11 C12 1.381(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.399(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(5) . ?
C13 C16 1.500(4) . ?
C14 C15 1.381(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O1 1.243(4) . ?
C16 N3 1.323(5) . ?
C17 N4 1.333(5) . ?
C17 C18 1.400(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.417(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.401(5) . ?
C20 N4 1.401(4) . ?
C21 C22 1.393(5) . ?
C21 C26 1.508(4) . ?
C22 N5 1.397(4) . ?
C22 C23 1.420(5) . ?
C23 C24 1.373(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.405(5) . ?
C24 H24 0.9300 . ?
C25 N5 1.326(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(5) . ?
C26 C31 1.390(5) . ?
C27 C28 1.387(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.386(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.380(5) . ?
C29 C32 1.506(4) . ?
C30 C31 1.388(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
N1 Zn1 1.979(3) . ?
N2 Zn1 1.972(3) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N4 Zn1 1.957(3) . ?
N5 Zn1 1.985(3) . ?
N6 C32 1.334(5) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
O2 C32 1.231(5) . ?
C33 O4 1.426(6) . ?
C33 C34 1.492(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 O3 1.425(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 O3 1.426(6) . ?
C35 C36 1.499(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 O4 1.421(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 O6 1.355(10) . ?
C37 C38 1.475(12) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 O5 1.453(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 O5 1.295(10) . ?
C39 C40 1.353(12) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 O6 1.366(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
