#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:30:25 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223528 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/32/7233270.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_7233270
loop_
_publ_author_name
'Long, Bing-Fan'
'Wang, Meng-Fan'
'Huang, Qin'
'Yin, Xian-Hong'
'Young, David James'
'Hu, Fei-Long'
'Mi, Yan'
_publ_section_title
;
 A pillar-layer strategy to construct 2D polycatenated coordination
 polymers for luminescence detection of Cr2O72− and CrO42−
 in aqueous solution
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4943
_journal_paper_doi               10.1039/C9CE00825J
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C29 H23 N2 O6 Zn'
_chemical_formula_weight         560.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-02 deposited with the CCDC.    2019-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.280(7)
_cell_angle_beta                 100.334(7)
_cell_angle_gamma                110.730(6)
_cell_formula_units_Z            2
_cell_length_a                   9.2538(19)
_cell_length_b                   12.411(3)
_cell_length_c                   12.462(3)
_cell_measurement_reflns_used    2127
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.33
_cell_volume                     1313.2(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15282
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.666
_exptl_absorpt_coefficient_mu    0.981
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       block
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4567
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0390P)²+1.0234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1131
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3818
_reflns_number_total             4567
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00825j2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7233269--7233274.cif.'
_cod_database_code               7233270
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.828
_shelx_estimated_absorpt_t_max   0.908
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7830(4) 0.8480(3) 0.3580(2) 0.0337(7) Uani 1 1 d . . . . .
C2 C 0.6662(4) 0.7500(3) 0.2835(2) 0.0341(7) Uani 1 1 d . . . . .
C3 C 0.5500(4) 0.7637(3) 0.2040(3) 0.0456(9) Uani 1 1 d . . . . .
H3 H 0.5473 0.8373 0.1946 0.055 Uiso 1 1 calc R U . . .
C4 C 0.4379(4) 0.6712(3) 0.1385(3) 0.0496(9) Uani 1 1 d . . . . .
H4 H 0.3615 0.6827 0.0852 0.059 Uiso 1 1 calc R U . . .
C5 C 0.4400(4) 0.5615(3) 0.1525(3) 0.0413(8) Uani 1 1 d . . . . .
C6 C 0.5592(4) 0.5464(3) 0.2293(3) 0.0452(9) Uani 1 1 d . . . . .
H6 H 0.5645 0.4733 0.2368 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6685(4) 0.6391(3) 0.2935(3) 0.0411(8) Uani 1 1 d . . . . .
H7 H 0.7466 0.6277 0.3454 0.049 Uiso 1 1 calc R U . . .
C8 C 0.1967(4) 0.4691(3) 0.0271(3) 0.0574(10) Uani 1 1 d . . . . .
H8A H 0.2251 0.5070 -0.0380 0.069 Uiso 1 1 calc R U . . .
H8B H 0.1490 0.5125 0.0643 0.069 Uiso 1 1 calc R U . . .
C9 C 0.0846(4) 0.3477(4) -0.0029(3) 0.0548(10) Uani 1 1 d . . . . .
C10 C 0.0986(7) 0.2836(5) -0.0872(5) 0.137(3) Uani 1 1 d . U . . .
H10 H 0.1753 0.3171 -0.1284 0.165 Uiso 1 1 calc R U . . .
C11 C 0.0007(8) 0.1702(6) -0.1118(6) 0.152(3) Uani 1 1 d . U . . .
H11 H 0.0145 0.1272 -0.1678 0.183 Uiso 1 1 calc R U . . .
C12 C -0.1167(6) 0.1200(5) -0.0552(5) 0.122(3) Uani 1 1 d . U . . .
H12 H -0.1855 0.0444 -0.0747 0.146 Uiso 1 1 calc R U . . .
C13 C -0.1323(4) 0.1815(3) 0.0304(3) 0.0472(9) Uani 1 1 d . . . . .
C14 C -0.0305(4) 0.2947(3) 0.0551(3) 0.0441(8) Uani 1 1 d . . . . .
H14 H -0.0406 0.3366 0.1136 0.053 Uiso 1 1 calc R U . . .
C15 C -0.2516(4) 0.1254(3) 0.0985(3) 0.0509(9) Uani 1 1 d . . . . .
H15A H -0.3060 0.0446 0.0734 0.061 Uiso 1 1 calc R U . . .
H15B H -0.1999 0.1299 0.1742 0.061 Uiso 1 1 calc R U . . .
C16 C -0.4732(4) 0.1493(3) 0.1545(3) 0.0398(8) Uani 1 1 d . . . . .
C17 C -0.5863(4) 0.2003(3) 0.1379(3) 0.0454(9) Uani 1 1 d . . . . .
H17 H -0.5846 0.2528 0.0847 0.054 Uiso 1 1 calc R U . . .
C18 C -0.7010(4) 0.1725(3) 0.2008(3) 0.0423(8) Uani 1 1 d . . . . .
H18 H -0.7775 0.2059 0.1888 0.051 Uiso 1 1 calc R U . . .
C19 C -0.7044(4) 0.0953(3) 0.2819(3) 0.0353(7) Uani 1 1 d . . . . .
C20 C -0.5908(4) 0.0461(3) 0.2959(3) 0.0433(8) Uani 1 1 d . . . . .
H20 H -0.5920 -0.0062 0.3492 0.052 Uiso 1 1 calc R U . . .
C21 C -0.4754(4) 0.0716(3) 0.2337(3) 0.0430(8) Uani 1 1 d . . . . .
H21 H -0.4002 0.0371 0.2449 0.052 Uiso 1 1 calc R U . . .
C22 C -0.8238(4) 0.0669(3) 0.3537(3) 0.0378(8) Uani 1 1 d . . . . .
O1 O 0.7759(3) 0.94706(19) 0.34793(19) 0.0451(6) Uani 1 1 d . . . . .
O2 O 0.8824(3) 0.8259(2) 0.42794(19) 0.0457(6) Uani 1 1 d . . . . .
O3 O 0.3326(3) 0.4626(2) 0.0974(2) 0.0577(7) Uani 1 1 d . . . . .
O4 O -0.3614(3) 0.1826(2) 0.0901(2) 0.0518(7) Uani 1 1 d . . . . .
O5 O -0.9215(3) 0.1179(2) 0.34259(19) 0.0477(6) Uani 1 1 d . . . . .
O6 O -0.8179(3) -0.0053(2) 0.4232(2) 0.0504(6) Uani 1 1 d . . . . .
Zn1 Zn 0.93062(4) 1.08282(3) 0.45077(3) 0.03035(14) Uani 1 1 d . . . . .
N1 N 0.850(3) 1.220(3) 0.442(2) 0.031(3) Uani 0.5 1 d . U P A -1
N2 N 0.7810(8) 1.3512(5) 0.5091(5) 0.0469(15) Uani 0.5 1 d . . P A -1
C23 C 0.871(2) 1.305(2) 0.389(2) 0.057(6) Uani 0.5 1 d . . P A -1
H23 H 0.9135 1.3077 0.3266 0.068 Uiso 0.5 1 calc R U P A -1
C24 C 0.8356(13) 1.3884(12) 0.4194(12) 0.071(4) Uani 0.5 1 d . . P A -1
H24 H 0.8453 1.4574 0.3872 0.085 Uiso 0.5 1 calc R U P A -1
C25 C 0.7913(9) 1.2468(7) 0.5214(6) 0.0424(19) Uani 0.5 1 d . . P A -1
H25 H 0.7610 1.2004 0.5778 0.051 Uiso 0.5 1 calc R U P A -1
N4 N 0.3334(7) 1.7155(5) 0.5378(5) 0.0404(13) Uani 0.5 1 d . . P A -1
C27 C 0.588(2) 1.4421(19) 0.5289(18) 0.038(4) Uani 0.5 1 d D . P A -1
C26 C 0.7188(11) 1.4089(8) 0.5825(7) 0.064(2) Uani 0.5 1 d D . P A -1
H26A H 0.6838 1.3577 0.6389 0.077 Uiso 0.5 1 calc R U P A -1
H26B H 0.8037 1.4777 0.6183 0.077 Uiso 0.5 1 calc R U P A -1
C28 C 0.4583(13) 1.3605(8) 0.4589(9) 0.057(2) Uani 0.5 1 d . . P A -1
H28 H 0.4596 1.2871 0.4457 0.068 Uiso 0.5 1 calc R U P A -1
C32 C 0.5876(9) 1.5527(7) 0.5389(7) 0.0468(18) Uani 0.5 1 d . . P A -1
H32 H 0.6772 1.6099 0.5781 0.056 Uiso 0.5 1 calc R U P A -1
C35 C 0.130(2) 1.6984(14) 0.6315(18) 0.042(5) Uani 0.5 1 d . . P A -1
H35 H 0.0555 1.6717 0.6755 0.051 Uiso 0.5 1 calc R U P A -1
C36 C 0.2447(12) 1.6510(10) 0.6065(10) 0.055(3) Uani 0.5 1 d . . P A -1
H36 H 0.2556 1.5843 0.6343 0.066 Uiso 0.5 1 calc R U P A -1
N3 N 0.167(3) 1.803(3) 0.566(2) 0.037(5) Uani 0.5 1 d . . P A -1
C31 C 0.462(2) 1.5824(17) 0.4941(18) 0.032(3) Uani 0.5 1 d D . P A -1
C33 C 0.4711(9) 1.7053(6) 0.5011(8) 0.055(2) Uani 0.5 1 d D . P A -1
H33A H 0.5662 1.7514 0.5518 0.066 Uiso 0.5 1 calc R U P A -1
H33B H 0.4772 1.7357 0.4298 0.066 Uiso 0.5 1 calc R U P A -1
C34 C 0.2848(9) 1.8022(7) 0.5169(7) 0.0433(19) Uani 0.5 1 d . . P A -1
H34 H 0.3286 1.8588 0.4713 0.052 Uiso 0.5 1 calc R U P A -1
C30 C 0.3316(12) 1.5000(8) 0.4255(9) 0.055(2) Uani 0.5 1 d . . P A -1
H30 H 0.2480 1.5203 0.3914 0.066 Uiso 0.5 1 calc R U P A -1
C29 C 0.3280(11) 1.3858(7) 0.4086(8) 0.065(2) Uani 0.5 1 d . . P A -1
H29 H 0.2413 1.3296 0.3654 0.078 Uiso 0.5 1 calc R U P A -1
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
O2 C1 O1 124.2(3) . .
O2 C1 C2 117.2(3) . .
O1 C1 C2 118.6(3) . .
C3 C2 C7 117.4(3) . .
C3 C2 C1 122.3(3) . .
C7 C2 C1 120.2(3) . .
C4 C3 C2 121.9(3) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C3 C4 C5 119.5(3) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
O3 C5 C4 125.5(3) . .
O3 C5 C6 115.0(3) . .
C4 C5 C6 119.5(3) . .
C7 C6 C5 119.9(3) . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C2 121.7(3) . .
C6 C7 H7 119.1 . .
C2 C7 H7 119.1 . .
O3 C8 C9 106.9(3) . .
O3 C8 H8A 110.3 . .
C9 C8 H8A 110.3 . .
O3 C8 H8B 110.4 . .
C9 C8 H8B 110.4 . .
H8A C8 H8B 108.6 . .
C10 C9 C14 117.4(4) . .
C10 C9 C8 120.6(4) . .
C14 C9 C8 122.0(4) . .
C9 C10 C11 120.9(4) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C12 C11 C10 120.8(5) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C13 C12 C11 119.6(4) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C12 C13 C14 118.5(4) . .
C12 C13 C15 120.4(4) . .
C14 C13 C15 121.1(3) . .
C9 C14 C13 122.7(3) . .
C9 C14 H14 118.6 . .
C13 C14 H14 118.6 . .
O4 C15 C13 109.2(3) . .
O4 C15 H15A 109.8 . .
C13 C15 H15A 109.8 . .
O4 C15 H15B 109.8 . .
C13 C15 H15B 109.8 . .
H15A C15 H15B 108.3 . .
O4 C16 C21 123.5(3) . .
O4 C16 C17 116.2(3) . .
C21 C16 C17 120.2(3) . .
C18 C17 C16 119.6(3) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C17 C18 C19 121.1(3) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C20 C19 C18 117.7(3) . .
C20 C19 C22 120.1(3) . .
C18 C19 C22 122.2(3) . .
C19 C20 C21 122.4(3) . .
C19 C20 H20 118.8 . .
C21 C20 H20 118.8 . .
C20 C21 C16 119.0(3) . .
C20 C21 H21 120.5 . .
C16 C21 H21 120.5 . .
O6 C22 O5 124.4(3) . .
O6 C22 C19 117.0(3) . .
O5 C22 C19 118.6(3) . .
C1 O1 Zn1 119.7(2) . .
C1 O2 Zn1 136.6(2) . 2_776
C5 O3 C8 118.4(3) . .
C16 O4 C15 117.8(3) . .
C22 O5 Zn1 115.9(2) . 1_345
C22 O6 Zn1 139.8(2) . 2_566
O5 Zn1 O1 89.56(10) 1_765 .
O5 Zn1 O2 89.20(10) 1_765 2_776
O1 Zn1 O2 159.32(9) . 2_776
O5 Zn1 O6 159.74(10) 1_765 2_566
O1 Zn1 O6 87.82(10) . 2_566
O2 Zn1 O6 86.25(10) 2_776 2_566
O5 Zn1 N1 103.6(10) 1_765 .
O1 Zn1 N1 109.8(4) . .
O2 Zn1 N1 90.5(4) 2_776 .
O6 Zn1 N1 96.2(10) 2_566 .
O5 Zn1 Zn1 90.00(7) 1_765 2_776
O1 Zn1 Zn1 86.34(7) . 2_776
O2 Zn1 Zn1 73.02(7) 2_776 2_776
O6 Zn1 Zn1 69.79(7) 2_566 2_776
N1 Zn1 Zn1 158.6(8) . 2_776
C23 N1 C25 102(3) . .
C23 N1 Zn1 135(3) . .
C25 N1 Zn1 121(2) . .
C24 N2 C25 106.6(9) . .
C24 N2 C26 128.6(9) . .
C25 N2 C26 124.8(7) . .
N1 C23 C24 120(3) . .
N1 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C23 C24 N2 101.4(16) . .
C23 C24 H24 129.3 . .
N2 C24 H24 129.3 . .
N1 C25 N2 109.7(16) . .
N1 C25 H25 125.1 . .
N2 C25 H25 125.2 . .
C34 N4 C36 106.4(8) . .
C34 N4 C33 123.5(6) . .
C36 N4 C33 129.7(8) . .
C32 C27 C28 117.0(18) . .
C32 C27 C26 123.1(11) . .
C28 C27 C26 119.8(18) . .
C27 C26 N2 114.7(11) . .
C27 C26 H26A 108.6 . .
N2 C26 H26A 108.6 . .
C27 C26 H26B 108.6 . .
N2 C26 H26B 108.6 . .
H26A C26 H26B 107.6 . .
C29 C28 C27 122.4(13) . .
C29 C28 H28 118.8 . .
C27 C28 H28 118.8 . .
C31 C32 C27 123.2(9) . .
C31 C32 H32 118.4 . .
C27 C32 H32 118.4 . .
C36 C35 N3 100(2) . .
C36 C35 H35 129.9 . .
N3 C35 H35 129.9 . .
N4 C36 C35 112.1(12) . .
N4 C36 H36 123.9 . .
C35 C36 H36 124.0 . .
C34 N3 C35 106(2) . .
C32 C31 C30 119.3(17) . .
C32 C31 C33 121.4(11) . .
C30 C31 C33 118.6(16) . .
N4 C33 C31 111.9(10) . .
N4 C33 H33A 109.2 . .
C31 C33 H33A 109.2 . .
N4 C33 H33B 109.2 . .
C31 C33 H33B 109.2 . .
H33A C33 H33B 107.9 . .
N4 C34 N3 115.1(17) . .
N4 C34 H34 122.4 . .
N3 C34 H34 122.5 . .
C31 C30 C29 119.8(15) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C28 C29 C30 117.9(9) . .
C28 C29 H29 121.1 . .
C30 C29 H29 121.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.255(4) .
C1 O1 1.260(4) .
C1 C2 1.486(4) .
C2 C3 1.384(4) .
C2 C7 1.390(4) .
C3 C4 1.380(5) .
C3 H3 0.9300 .
C4 C5 1.381(5) .
C4 H4 0.9300 .
C5 O3 1.360(4) .
C5 C6 1.392(5) .
C6 C7 1.365(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O3 1.425(4) .
C8 C9 1.494(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.366(6) .
C9 C14 1.369(5) .
C10 C11 1.374(7) .
C10 H10 0.9300 .
C11 C12 1.366(7) .
C11 H11 0.9300 .
C12 C13 1.366(5) .
C12 H12 0.9300 .
C13 C14 1.382(5) .
C13 C15 1.491(5) .
C14 H14 0.9300 .
C15 O4 1.421(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 O4 1.373(4) .
C16 C21 1.381(4) .
C16 C17 1.389(5) .
C17 C18 1.379(5) .
C17 H17 0.9300 .
C18 C19 1.393(4) .
C18 H18 0.9300 .
C19 C20 1.377(5) .
C19 C22 1.493(5) .
C20 C21 1.379(5) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 O6 1.258(4) .
C22 O5 1.263(4) .
O1 Zn1 2.036(2) .
O2 Zn1 2.054(2) 2_776
O5 Zn1 2.031(2) 1_345
O6 Zn1 2.091(2) 2_566
Zn1 O5 2.031(2) 1_765
Zn1 O2 2.054(2) 2_776
Zn1 O6 2.091(2) 2_566
Zn1 N1 2.08(3) .
Zn1 Zn1 2.9510(8) 2_776
N1 C23 1.22(4) .
N1 C25 1.30(4) .
N2 C24 1.327(15) .
N2 C25 1.341(10) .
N2 C26 1.468(9) .
C23 C24 1.27(3) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 H25 0.9300 .
N4 C34 1.316(9) .
N4 C36 1.357(14) .
N4 C33 1.473(9) .
C27 C32 1.38(2) .
C27 C28 1.407(13) .
C27 C26 1.47(2) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C28 C29 1.394(14) .
C28 H28 0.9300 .
C32 C31 1.36(2) .
C32 H32 0.9300 .
C35 C36 1.46(3) .
C35 N3 1.50(4) .
C35 H35 0.9300 .
C36 H36 0.9300 .
N3 C34 1.34(4) .
C31 C30 1.410(12) .
C31 C33 1.50(2) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34 0.9300 .
C30 C29 1.419(12) .
C30 H30 0.9300 .
C29 H29 0.9300 .
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_4
O2 C1 C2 C3 179.3(3) .
O1 C1 C2 C3 -0.2(5) .
O2 C1 C2 C7 0.7(5) .
O1 C1 C2 C7 -178.8(3) .
C7 C2 C3 C4 1.5(6) .
C1 C2 C3 C4 -177.1(3) .
C2 C3 C4 C5 0.5(6) .
C3 C4 C5 O3 176.7(4) .
C3 C4 C5 C6 -2.8(6) .
O3 C5 C6 C7 -176.5(3) .
C4 C5 C6 C7 3.1(6) .
C5 C6 C7 C2 -1.1(6) .
C3 C2 C7 C6 -1.2(5) .
C1 C2 C7 C6 177.4(3) .
O3 C8 C9 C10 -83.9(6) .
O3 C8 C9 C14 93.0(5) .
C14 C9 C10 C11 -0.2(11) .
C8 C9 C10 C11 176.8(7) .
C9 C10 C11 C12 2.3(14) .
C10 C11 C12 C13 -3.1(13) .
C11 C12 C13 C14 1.8(10) .
C11 C12 C13 C15 -175.3(7) .
C10 C9 C14 C13 -1.1(7) .
C8 C9 C14 C13 -178.1(4) .
C12 C13 C14 C9 0.3(7) .
C15 C13 C14 C9 177.4(4) .
C12 C13 C15 O4 -118.4(5) .
C14 C13 C15 O4 64.5(5) .
O4 C16 C17 C18 -178.9(3) .
C21 C16 C17 C18 -0.2(6) .
C16 C17 C18 C19 0.9(5) .
C17 C18 C19 C20 -1.1(5) .
C17 C18 C19 C22 177.8(3) .
C18 C19 C20 C21 0.6(5) .
C22 C19 C20 C21 -178.3(3) .
C19 C20 C21 C16 0.0(6) .
O4 C16 C21 C20 178.4(3) .
C17 C16 C21 C20 -0.3(5) .
C20 C19 C22 O6 -2.3(5) .
C18 C19 C22 O6 178.9(3) .
C20 C19 C22 O5 176.5(3) .
C18 C19 C22 O5 -2.4(5) .
O2 C1 O1 Zn1 -0.9(4) .
C2 C1 O1 Zn1 178.6(2) .
O1 C1 O2 Zn1 -1.3(5) 2_776
C2 C1 O2 Zn1 179.2(2) 2_776
C4 C5 O3 C8 -7.0(6) .
C6 C5 O3 C8 172.6(3) .
C9 C8 O3 C5 -167.9(3) .
C21 C16 O4 C15 6.4(5) .
C17 C16 O4 C15 -175.0(3) .
C13 C15 O4 C16 -174.7(3) .
O6 C22 O5 Zn1 2.9(4) 1_345
C19 C22 O5 Zn1 -175.7(2) 1_345
O5 C22 O6 Zn1 -1.0(6) 2_566
C19 C22 O6 Zn1 177.7(2) 2_566
C25 N1 C23 C24 0.0(3) .
Zn1 N1 C23 C24 -163.3(11) .
N1 C23 C24 N2 0.0(3) .
C25 N2 C24 C23 0.0(3) .
C26 N2 C24 C23 -179.4(10) .
C23 N1 C25 N2 0.0(3) .
Zn1 N1 C25 N2 166.3(10) .
C24 N2 C25 N1 0.0(4) .
C26 N2 C25 N1 179.5(9) .
C32 C27 C26 N2 -126.8(17) .
C28 C27 C26 N2 50(2) .
C24 N2 C26 C27 55.7(15) .
C25 N2 C26 C27 -123.7(12) .
C32 C27 C28 C29 -5(3) .
C26 C27 C28 C29 177.7(12) .
C28 C27 C32 C31 7(4) .
C26 C27 C32 C31 -176.2(7) .
C34 N4 C36 C35 0.3(5) .
C33 N4 C36 C35 173.2(10) .
N3 C35 C36 N4 -0.3(6) .
C36 C35 N3 C34 0.2(4) .
C27 C32 C31 C30 -6(4) .
C27 C32 C31 C33 -176.1(7) .
C34 N4 C33 C31 -156.5(10) .
C36 N4 C33 C31 31.7(13) .
C32 C31 C33 N4 -131.8(16) .
C30 C31 C33 N4 58(2) .
C36 N4 C34 N3 -0.1(3) .
C33 N4 C34 N3 -173.6(9) .
C35 N3 C34 N4 -0.1(3) .
C32 C31 C30 C29 3(3) .
C33 C31 C30 C29 173.6(12) .
C27 C28 C29 C30 3(2) .
C31 C30 C29 C28 -1.9(19) .
