#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:37:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179730 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/26/7002663.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_7002663
loop_
_publ_author_name
'Galardon, Erwan'
'Tomas, Alain'
'Roussel, Pascal'
'Artaud, Isabelle'
_publ_section_title
;
 New fluorescent zinc complexes: towards specific sensors for hydrogen
 sulfide in solution
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9126
_journal_paper_doi               10.1039/b907115f
_journal_year                    2009
_chemical_formula_sum            'C40 H35 B N6 O3 Zn'
_chemical_formula_weight         723.92
_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                81.85(2)
_cell_angle_beta                 79.07(2)
_cell_angle_gamma                61.13(2)
_cell_formula_units_Z            2
_cell_length_a                   10.902(1)
_cell_length_b                   11.137(1)
_cell_length_c                   16.913(1)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      2.3
_cell_volume                     1762.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2007) '
_computing_data_collection       'APEX2 (Bruker, 2007) '
_computing_data_reduction        'SAINT (Bruker, 2007) '
_computing_molecular_graphics    'ORTEP (III) '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker Smart'
_diffrn_measurement_device_type  area
_diffrn_measurement_method       'φ scans, and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45928
_diffrn_reflns_theta_full        27.19
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1, Siemmens, 2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             752
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .15
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         7841
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0359
_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)+(0.0503P)²+1.0947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                6666
_reflns_number_total             7841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907115f.txt
_cod_data_source_block           erw
_cod_original_cell_volume        1762.7(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7002663
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 0.22814(2) 0.17324(2) 0.251997(12) 0.02023(7) Uani 1 1 d . . .
O1 O 0.27299(14) 0.22992(14) 0.33701(8) 0.0250(3) Uani 1 1 d . . .
O2 O 0.64076(16) 0.29417(16) 0.17172(9) 0.0346(3) Uani 1 1 d . . .
O3 O 0.79984(19) 0.3323(2) 0.08606(12) 0.0576(5) Uani 1 1 d . . .
N1 N 0.19092(16) 0.28602(15) 0.14531(9) 0.0207(3) Uani 1 1 d . . .
N2 N 0.36808(16) -0.00825(16) 0.20059(9) 0.0213(3) Uani 1 1 d . . .
N3 N 0.06829(17) 0.12650(16) 0.25980(9) 0.0227(3) Uani 1 1 d . . .
N4 N 0.16065(16) 0.22506(15) 0.09176(9) 0.0195(3) Uani 1 1 d . . .
N5 N 0.33044(17) -0.01756(15) 0.12973(9) 0.0211(3) Uani 1 1 d . . .
N6 N 0.07237(17) 0.07840(16) 0.18807(9) 0.0220(3) Uani 1 1 d . . .
B1 B 0.1759(2) 0.0793(2) 0.11223(13) 0.0214(4) Uani 1 1 d D . .
H1 H 0.156(2) 0.044(2) 0.0630(12) 0.026 Uiso 1 1 d D . .
C1 C 0.19211(19) 0.39885(18) 0.10610(11) 0.0204(4) Uani 1 1 d . . .
C2 C 0.16339(19) 0.41097(19) 0.02743(11) 0.0211(4) Uani 1 1 d D . .
H2 H 0.159(2) 0.4821(18) -0.0128(11) 0.025 Uiso 1 1 d D . .
C3 C 0.14228(18) 0.30023(19) 0.02083(11) 0.0198(4) Uani 1 1 d . . .
C4 C 0.1000(2) 0.2637(2) -0.04742(11) 0.0242(4) Uani 1 1 d . . .
H4A H 0.1740 0.1738 -0.0656 0.029 Uiso 1 1 calc R . .
H4B H 0.0874 0.3333 -0.0921 0.029 Uiso 1 1 calc R . .
H4C H 0.0110 0.2600 -0.0294 0.029 Uiso 1 1 calc R . .
C5 C 0.2195(2) 0.49271(19) 0.14474(12) 0.0243(4) Uani 1 1 d . . .
C6 C 0.3166(3) 0.5354(2) 0.10447(13) 0.0353(5) Uani 1 1 d . . .
H6 H 0.3619 0.5066 0.0518 0.042 Uiso 1 1 calc R . .
C7 C 0.3477(3) 0.6197(3) 0.14059(16) 0.0458(6) Uani 1 1 d . . .
H7 H 0.4168 0.6456 0.1135 0.055 Uiso 1 1 calc R . .
C8 C 0.2788(3) 0.6660(2) 0.21569(17) 0.0474(7) Uani 1 1 d . . .
H8 H 0.2992 0.7248 0.2401 0.057 Uiso 1 1 calc R . .
C9 C 0.1793(3) 0.6265(3) 0.25559(17) 0.0487(7) Uani 1 1 d . . .
H9 H 0.1309 0.6593 0.3072 0.058 Uiso 1 1 calc R . .
C10 C 0.1501(2) 0.5393(2) 0.22052(14) 0.0348(5) Uani 1 1 d . . .
H10 H 0.0828 0.5116 0.2484 0.042 Uiso 1 1 calc R . .
C11 C 0.5019(2) -0.10670(19) 0.20329(11) 0.0218(4) Uani 1 1 d . . .
C12 C 0.5515(2) -0.17823(19) 0.13262(12) 0.0237(4) Uani 1 1 d D . .
H12 H 0.6419(16) -0.2564(17) 0.1208(13) 0.028 Uiso 1 1 d D . .
C13 C 0.4411(2) -0.11813(19) 0.08711(11) 0.0223(4) Uani 1 1 d . . .
C14 C 0.4357(2) -0.1482(2) 0.00464(12) 0.0278(4) Uani 1 1 d . . .
H14A H 0.3562 -0.1672 0.0067 0.033 Uiso 1 1 calc R . .
H14B H 0.5242 -0.2284 -0.0139 0.033 Uiso 1 1 calc R . .
H14C H 0.4230 -0.0686 -0.0328 0.033 Uiso 1 1 calc R . .
C15 C 0.5709(2) -0.12753(19) 0.27462(11) 0.0223(4) Uani 1 1 d . . .
C16 C 0.4904(2) -0.0953(2) 0.35055(12) 0.0281(4) Uani 1 1 d . . .
H16 H 0.3907 -0.0592 0.3558 0.034 Uiso 1 1 calc R . .
C17 C 0.5535(2) -0.1152(2) 0.41826(13) 0.0331(5) Uani 1 1 d . . .
H17 H 0.4972 -0.0935 0.4696 0.040 Uiso 1 1 calc R . .
C18 C 0.6985(3) -0.1665(2) 0.41149(13) 0.0345(5) Uani 1 1 d . . .
H18 H 0.7417 -0.1788 0.4578 0.041 Uiso 1 1 calc R . .
C19 C 0.7801(2) -0.2000(2) 0.33639(13) 0.0343(5) Uani 1 1 d . . .
H19 H 0.8797 -0.2360 0.3315 0.041 Uiso 1 1 calc R . .
C20 C 0.7173(2) -0.1812(2) 0.26855(12) 0.0284(4) Uani 1 1 d . . .
H20 H 0.7742 -0.2049 0.2176 0.034 Uiso 1 1 calc R . .
C21 C -0.0344(2) 0.1129(2) 0.31197(12) 0.0263(4) Uani 1 1 d . . .
C22 C -0.0962(2) 0.0567(2) 0.27411(13) 0.0302(4) Uani 1 1 d D . .
H22 H -0.176(2) 0.040(2) 0.2983(14) 0.036 Uiso 1 1 d D . .
C23 C -0.0272(2) 0.0363(2) 0.19636(12) 0.0272(4) Uani 1 1 d . . .
C24 C -0.0525(3) -0.0190(3) 0.12921(14) 0.0389(5) Uani 1 1 d . . .
H24A H -0.0748 0.0491 0.0835 0.047 Uiso 1 1 calc R . .
H24B H -0.1320 -0.0389 0.1477 0.047 Uiso 1 1 calc R . .
H24C H 0.0326 -0.1036 0.1124 0.047 Uiso 1 1 calc R . .
C25 C -0.0759(2) 0.1578(3) 0.39496(13) 0.0348(5) Uani 1 1 d . . .
C26 C -0.0139(3) 0.2188(4) 0.42711(17) 0.0684(10) Uani 1 1 d . . .
H26 H 0.0630 0.2291 0.3959 0.082 Uiso 1 1 calc R . .
C27 C -0.0623(3) 0.2652(5) 0.50441(18) 0.0883(14) Uani 1 1 d . . .
H27 H -0.0147 0.3017 0.5270 0.106 Uiso 1 1 calc R . .
C28 C -0.1784(4) 0.2587(5) 0.54846(17) 0.0905(14) Uani 1 1 d . . .
H28 H -0.2108 0.2903 0.6015 0.109 Uiso 1 1 calc R . .
C29 C -0.2468(4) 0.2076(4) 0.51649(17) 0.0676(9) Uani 1 1 d . . .
H29 H -0.3303 0.2078 0.5458 0.081 Uiso 1 1 calc R . .
C30 C -0.1951(3) 0.1547(3) 0.44084(15) 0.0551(7) Uani 1 1 d . . .
H30 H -0.2417 0.1155 0.4198 0.066 Uiso 1 1 calc R . .
C31 C 0.3706(2) 0.27120(19) 0.32629(11) 0.0227(4) Uani 1 1 d . . .
C32 C 0.3778(2) 0.3392(2) 0.38873(13) 0.0298(4) Uani 1 1 d . . .
H32 H 0.3170 0.3489 0.4384 0.036 Uiso 1 1 calc R . .
C33 C 0.4717(2) 0.3911(2) 0.37819(14) 0.0339(5) Uani 1 1 d . . .
H33 H 0.4750 0.4357 0.4211 0.041 Uiso 1 1 calc R . .
C34 C 0.5631(2) 0.3801(2) 0.30565(14) 0.0320(5) Uani 1 1 d . . .
C35 C 0.5569(2) 0.3097(2) 0.24560(12) 0.0276(4) Uani 1 1 d . . .
C36 C 0.4656(2) 0.25406(19) 0.25532(11) 0.0234(4) Uani 1 1 d . . .
H36 H 0.4673 0.2040 0.2137 0.028 Uiso 1 1 calc R . .
C37 C 0.7331(3) 0.3499(3) 0.15324(16) 0.0440(6) Uani 1 1 d . . .
C38 C 0.7390(3) 0.4222(3) 0.21514(18) 0.0502(7) Uani 1 1 d . . .
H38 H 0.8020 0.4607 0.2040 0.060 Uiso 1 1 calc R . .
C39 C 0.6594(3) 0.4381(2) 0.28833(17) 0.0441(6) Uani 1 1 d . . .
C40 C 0.6675(4) 0.5153(3) 0.3517(2) 0.0607(8) Uani 1 1 d . . .
H40A H 0.7396 0.5450 0.3316 0.073 Uiso 1 1 calc R . .
H40B H 0.6928 0.4552 0.4007 0.073 Uiso 1 1 calc R . .
H40C H 0.5755 0.5959 0.3641 0.073 Uiso 1 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'
B B 0.0013 0.0007 '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'
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
O1 Zn1 N3 125.42(6) . . ?
O1 Zn1 N1 121.74(6) . . ?
N3 Zn1 N1 95.53(6) . . ?
O1 Zn1 N2 120.44(6) . . ?
N3 Zn1 N2 90.72(6) . . ?
N1 Zn1 N2 94.97(6) . . ?
C31 O1 Zn1 122.44(12) . . ?
C35 O2 C37 121.42(19) . . ?
C1 N1 N4 106.36(14) . . ?
C1 N1 Zn1 141.65(13) . . ?
N4 N1 Zn1 111.88(11) . . ?
C11 N2 N5 107.25(15) . . ?
C11 N2 Zn1 138.82(13) . . ?
N5 N2 Zn1 111.48(11) . . ?
C21 N3 N6 106.58(15) . . ?
C21 N3 Zn1 142.85(14) . . ?
N6 N3 Zn1 110.17(11) . . ?
C3 N4 N1 109.94(14) . . ?
C3 N4 B1 129.17(15) . . ?
N1 N4 B1 119.99(15) . . ?
C13 N5 N2 109.87(15) . . ?
C13 N5 B1 131.25(16) . . ?
N2 N5 B1 118.86(14) . . ?
C23 N6 N3 109.54(15) . . ?
C23 N6 B1 128.21(16) . . ?
N3 N6 B1 122.23(14) . . ?
N6 B1 N4 110.33(15) . . ?
N6 B1 N5 108.95(15) . . ?
N4 B1 N5 107.56(15) . . ?
N6 B1 H1 109.6(12) . . ?
N4 B1 H1 110.7(12) . . ?
N5 B1 H1 109.7(12) . . ?
N1 C1 C2 110.16(16) . . ?
N1 C1 C5 122.21(16) . . ?
C2 C1 C5 127.63(17) . . ?
C3 C2 C1 105.65(16) . . ?
C3 C2 H2 128.0(13) . . ?
C1 C2 H2 126.3(13) . . ?
N4 C3 C2 107.88(16) . . ?
N4 C3 C4 122.09(16) . . ?
C2 C3 C4 129.98(17) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 119.29(19) . . ?
C10 C5 C1 121.32(19) . . ?
C6 C5 C1 119.40(18) . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 119.8(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 120.3(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C5 C10 C9 119.9(2) . . ?
C5 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
N2 C11 C12 109.10(17) . . ?
N2 C11 C15 120.29(16) . . ?
C12 C11 C15 130.58(18) . . ?
C13 C12 C11 106.18(17) . . ?
C13 C12 H12 127.9(14) . . ?
C11 C12 H12 125.9(14) . . ?
N5 C13 C12 107.56(16) . . ?
N5 C13 C14 122.61(18) . . ?
C12 C13 C14 129.81(18) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 118.39(18) . . ?
C20 C15 C11 121.39(17) . . ?
C16 C15 C11 120.22(17) . . ?
C17 C16 C15 121.00(19) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 119.4(2) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C15 120.47(19) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
N3 C21 C22 109.69(18) . . ?
N3 C21 C25 123.48(19) . . ?
C22 C21 C25 126.78(19) . . ?
C23 C22 C21 106.28(18) . . ?
C23 C22 H22 127.8(14) . . ?
C21 C22 H22 125.8(14) . . ?
N6 C23 C22 107.91(17) . . ?
N6 C23 C24 123.14(18) . . ?
C22 C23 C24 128.94(18) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 117.2(2) . . ?
C26 C25 C21 123.5(2) . . ?
C30 C25 C21 118.8(2) . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 121.3(3) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
O1 C31 C36 123.17(17) . . ?
O1 C31 C32 118.87(18) . . ?
C36 C31 C32 117.94(18) . . ?
C33 C32 C31 120.7(2) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 121.72(19) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C35 C34 C33 116.67(19) . . ?
C35 C34 C39 118.3(2) . . ?
C33 C34 C39 125.1(2) . . ?
O2 C35 C36 115.77(18) . . ?
O2 C35 C34 121.52(19) . . ?
C36 C35 C34 122.7(2) . . ?
C35 C36 C31 120.10(18) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
O3 C37 O2 116.0(3) . . ?
O3 C37 C38 127.1(2) . . ?
O2 C37 C38 116.9(2) . . ?
C39 C38 C37 123.2(2) . . ?
C39 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C38 C39 C34 118.8(2) . . ?
C38 C39 C40 121.8(2) . . ?
C34 C39 C40 119.4(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
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 O1 1.8780(13) . ?
Zn1 N3 2.0236(16) . ?
Zn1 N1 2.0349(16) . ?
Zn1 N2 2.0461(17) . ?
O1 C31 1.324(2) . ?
O2 C35 1.379(3) . ?
O2 C37 1.388(3) . ?
O3 C37 1.213(3) . ?
N1 C1 1.340(2) . ?
N1 N4 1.376(2) . ?
N2 C11 1.341(2) . ?
N2 N5 1.370(2) . ?
N3 C21 1.344(2) . ?
N3 N6 1.379(2) . ?
N4 C3 1.351(2) . ?
N4 B1 1.544(3) . ?
N5 C13 1.351(2) . ?
N5 B1 1.560(3) . ?
N6 C23 1.354(2) . ?
N6 B1 1.542(3) . ?
B1 H1 1.06(2) . ?
C1 C2 1.397(3) . ?
C1 C5 1.476(2) . ?
C2 C3 1.382(3) . ?
C2 H2 0.957(14) . ?
C3 C4 1.492(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.388(3) . ?
C5 C6 1.390(3) . ?
C6 C7 1.385(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.402(3) . ?
C11 C15 1.474(3) . ?
C12 C13 1.384(3) . ?
C12 H12 0.957(13) . ?
C13 C14 1.498(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.396(3) . ?
C15 C16 1.396(3) . ?
C16 C17 1.384(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.394(3) . ?
C21 C25 1.471(3) . ?
C22 C23 1.375(3) . ?
C22 H22 0.977(16) . ?
C23 C24 1.492(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.379(4) . ?
C25 C30 1.395(3) . ?
C26 C27 1.386(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.351(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.397(3) . ?
C31 C32 1.417(3) . ?
C32 C33 1.374(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.405(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(3) . ?
C34 C39 1.447(3) . ?
C35 C36 1.382(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.437(4) . ?
C38 C39 1.350(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.505(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
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
N3 Zn1 O1 C31 -173.60(13) . . . . ?
N1 Zn1 O1 C31 -48.22(16) . . . . ?
N2 Zn1 O1 C31 70.56(15) . . . . ?
O1 Zn1 N1 C1 4.4(2) . . . . ?
N3 Zn1 N1 C1 142.5(2) . . . . ?
N2 Zn1 N1 C1 -126.3(2) . . . . ?
O1 Zn1 N1 N4 179.77(10) . . . . ?
N3 Zn1 N1 N4 -42.11(12) . . . . ?
N2 Zn1 N1 N4 49.10(12) . . . . ?
O1 Zn1 N2 C11 -8.1(2) . . . . ?
N3 Zn1 N2 C11 -140.88(19) . . . . ?
N1 Zn1 N2 C11 123.51(19) . . . . ?
O1 Zn1 N2 N5 -167.10(10) . . . . ?
N3 Zn1 N2 N5 60.09(12) . . . . ?
N1 Zn1 N2 N5 -35.52(12) . . . . ?
O1 Zn1 N3 C21 -4.0(3) . . . . ?
N1 Zn1 N3 C21 -139.8(2) . . . . ?
N2 Zn1 N3 C21 125.1(2) . . . . ?
O1 Zn1 N3 N6 -175.23(10) . . . . ?
N1 Zn1 N3 N6 48.93(12) . . . . ?
N2 Zn1 N3 N6 -46.13(12) . . . . ?
C1 N1 N4 C3 -0.53(19) . . . . ?
Zn1 N1 N4 C3 -177.56(11) . . . . ?
C1 N1 N4 B1 169.58(16) . . . . ?
Zn1 N1 N4 B1 -7.45(19) . . . . ?
C11 N2 N5 C13 -1.94(19) . . . . ?
Zn1 N2 N5 C13 163.78(12) . . . . ?
C11 N2 N5 B1 176.37(15) . . . . ?
Zn1 N2 N5 B1 -17.91(18) . . . . ?
C21 N3 N6 C23 0.2(2) . . . . ?
Zn1 N3 N6 C23 174.67(13) . . . . ?
C21 N3 N6 B1 178.93(16) . . . . ?
Zn1 N3 N6 B1 -6.6(2) . . . . ?
C23 N6 B1 N4 124.4(2) . . . . ?
N3 N6 B1 N4 -54.1(2) . . . . ?
C23 N6 B1 N5 -117.7(2) . . . . ?
N3 N6 B1 N5 63.8(2) . . . . ?
C3 N4 B1 N6 -129.21(18) . . . . ?
N1 N4 B1 N6 62.8(2) . . . . ?
C3 N4 B1 N5 112.1(2) . . . . ?
N1 N4 B1 N5 -55.9(2) . . . . ?
C13 N5 B1 N6 131.41(19) . . . . ?
N2 N5 B1 N6 -46.5(2) . . . . ?
C13 N5 B1 N4 -109.0(2) . . . . ?
N2 N5 B1 N4 73.14(19) . . . . ?
N4 N1 C1 C2 -0.2(2) . . . . ?
Zn1 N1 C1 C2 175.31(15) . . . . ?
N4 N1 C1 C5 179.27(16) . . . . ?
Zn1 N1 C1 C5 -5.2(3) . . . . ?
N1 C1 C2 C3 0.9(2) . . . . ?
C5 C1 C2 C3 -178.59(18) . . . . ?
N1 N4 C3 C2 1.1(2) . . . . ?
B1 N4 C3 C2 -167.84(17) . . . . ?
N1 N4 C3 C4 -176.41(15) . . . . ?
B1 N4 C3 C4 14.6(3) . . . . ?
C1 C2 C3 N4 -1.2(2) . . . . ?
C1 C2 C3 C4 176.05(18) . . . . ?
N1 C1 C5 C10 -47.9(3) . . . . ?
C2 C1 C5 C10 131.5(2) . . . . ?
N1 C1 C5 C6 132.1(2) . . . . ?
C2 C1 C5 C6 -48.5(3) . . . . ?
C10 C5 C6 C7 2.3(3) . . . . ?
C1 C5 C6 C7 -177.8(2) . . . . ?
C5 C6 C7 C8 -2.4(4) . . . . ?
C6 C7 C8 C9 0.9(4) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C6 C5 C10 C9 -0.7(3) . . . . ?
C1 C5 C10 C9 179.3(2) . . . . ?
C8 C9 C10 C5 -0.8(4) . . . . ?
N5 N2 C11 C12 1.2(2) . . . . ?
Zn1 N2 C11 C12 -158.44(15) . . . . ?
N5 N2 C11 C15 -177.05(15) . . . . ?
Zn1 N2 C11 C15 23.4(3) . . . . ?
N2 C11 C12 C13 0.0(2) . . . . ?
C15 C11 C12 C13 177.97(18) . . . . ?
N2 N5 C13 C12 1.9(2) . . . . ?
B1 N5 C13 C12 -176.08(17) . . . . ?
N2 N5 C13 C14 -176.46(16) . . . . ?
B1 N5 C13 C14 5.5(3) . . . . ?
C11 C12 C13 N5 -1.2(2) . . . . ?
C11 C12 C13 C14 177.06(18) . . . . ?
N2 C11 C15 C20 -151.98(18) . . . . ?
C12 C11 C15 C20 30.3(3) . . . . ?
N2 C11 C15 C16 28.9(3) . . . . ?
C12 C11 C15 C16 -148.9(2) . . . . ?
C20 C15 C16 C17 0.4(3) . . . . ?
C11 C15 C16 C17 179.51(18) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C18 C19 C20 C15 0.4(3) . . . . ?
C16 C15 C20 C19 -0.8(3) . . . . ?
C11 C15 C20 C19 -179.99(18) . . . . ?
N6 N3 C21 C22 -0.1(2) . . . . ?
Zn1 N3 C21 C22 -171.51(17) . . . . ?
N6 N3 C21 C25 -177.61(18) . . . . ?
Zn1 N3 C21 C25 11.0(4) . . . . ?
N3 C21 C22 C23 0.0(2) . . . . ?
C25 C21 C22 C23 177.4(2) . . . . ?
N3 N6 C23 C22 -0.2(2) . . . . ?
B1 N6 C23 C22 -178.85(18) . . . . ?
N3 N6 C23 C24 178.76(19) . . . . ?
B1 N6 C23 C24 0.1(3) . . . . ?
C21 C22 C23 N6 0.1(2) . . . . ?
C21 C22 C23 C24 -178.7(2) . . . . ?
N3 C21 C25 C26 0.3(4) . . . . ?
C22 C21 C25 C26 -176.8(3) . . . . ?
N3 C21 C25 C30 172.1(2) . . . . ?
C22 C21 C25 C30 -4.9(4) . . . . ?
C30 C25 C26 C27 4.8(5) . . . . ?
C21 C25 C26 C27 176.8(3) . . . . ?
C25 C26 C27 C28 -4.0(7) . . . . ?
C26 C27 C28 C29 -0.3(7) . . . . ?
C27 C28 C29 C30 3.5(7) . . . . ?
C28 C29 C30 C25 -2.5(6) . . . . ?
C26 C25 C30 C29 -1.6(5) . . . . ?
C21 C25 C30 C29 -174.0(3) . . . . ?
Zn1 O1 C31 C36 -11.6(2) . . . . ?
Zn1 O1 C31 C32 166.81(14) . . . . ?
O1 C31 C32 C33 -175.99(18) . . . . ?
C36 C31 C32 C33 2.5(3) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C32 C33 C34 C35 -2.0(3) . . . . ?
C32 C33 C34 C39 176.6(2) . . . . ?
C37 O2 C35 C36 177.54(18) . . . . ?
C37 O2 C35 C34 -1.2(3) . . . . ?
C33 C34 C35 O2 179.24(18) . . . . ?
C39 C34 C35 O2 0.6(3) . . . . ?
C33 C34 C35 C36 0.6(3) . . . . ?
C39 C34 C35 C36 -178.07(19) . . . . ?
O2 C35 C36 C31 -176.36(17) . . . . ?
C34 C35 C36 C31 2.3(3) . . . . ?
O1 C31 C36 C35 174.59(17) . . . . ?
C32 C31 C36 C35 -3.8(3) . . . . ?
C35 O2 C37 O3 -178.66(19) . . . . ?
C35 O2 C37 C38 1.1(3) . . . . ?
O3 C37 C38 C39 179.3(2) . . . . ?
O2 C37 C38 C39 -0.4(3) . . . . ?
C37 C38 C39 C34 -0.1(4) . . . . ?
C37 C38 C39 C40 -179.6(2) . . . . ?
C35 C34 C39 C38 0.1(3) . . . . ?
C33 C34 C39 C38 -178.5(2) . . . . ?
C35 C34 C39 C40 179.6(2) . . . . ?
C33 C34 C39 C40 1.0(3) . . . . ?
