#------------------------------------------------------------------------------
#$Date: 2023-11-08 01:59:12 +0200 (Wed, 08 Nov 2023) $
#$Revision: 287476 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/02/1570286.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_1570286
_journal_paper_doi               10.1039/D3DT02728G
_chemical_formula_sum            'C42 H26 N2 O8 Zn2'
_chemical_formula_weight         817.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-24 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                107.400(3)
_cell_angle_beta                 90.586(4)
_cell_angle_gamma                106.080(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1102(10)
_cell_length_b                   12.4476(11)
_cell_length_c                   15.9753(16)
_cell_measurement_reflns_used    592
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.90
_cell_volume                     1833.9(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'photon 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            92560
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.416
_diffrn_reflns_theta_min         1.793
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.365
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       Block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.052
_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     568
_refine_ls_number_reflns         7486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0334P)²+1.6092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6585
_reflns_number_total             7486
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02728g6.cif
_cod_data_source_block           f
_cod_database_code               1570286
_shelx_shelxl_version_number     2018/3
_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   0.772
_shelx_estimated_absorpt_t_max   0.947
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
Zn2 Zn 0.76718(2) 0.38111(2) 0.38844(2) 0.01952(7) Uani 1 1 d . . . . .
Zn1 Zn 0.71412(2) 1.12977(2) 0.17596(2) 0.02021(7) Uani 1 1 d . . . . .
O1 O 0.68693(15) 1.00744(12) 0.23095(10) 0.0319(3) Uani 1 1 d . . . . .
O2 O 0.8495(2) 0.95732(17) 0.14987(13) 0.0549(5) Uani 1 1 d . . . . .
O3 O 0.79337(15) 0.49668(12) 0.32673(9) 0.0292(3) Uani 1 1 d . . . . .
O4 O 0.65908(17) 0.56793(14) 0.42363(11) 0.0395(4) Uani 1 1 d . . . . .
O5 O 0.59065(13) 0.25655(12) 0.34487(9) 0.0255(3) Uani 1 1 d . . . . .
O6 O 0.55067(13) 0.18757(12) 0.19763(9) 0.0257(3) Uani 1 1 d . . . . .
O7 O -0.07113(13) 0.31982(12) 0.36807(9) 0.0243(3) Uani 1 1 d . . . . .
O8 O -0.10885(13) 0.25299(12) 0.22113(9) 0.0251(3) Uani 1 1 d . . . . .
N1 N 0.71688(17) 1.10002(14) 0.04537(10) 0.0261(3) Uani 1 1 d . . . . .
N2 N 0.77076(16) 0.41284(13) 0.51925(10) 0.0225(3) Uani 1 1 d . . . . .
C1 C 0.8281(3) 1.0780(2) 0.00576(15) 0.0396(5) Uani 1 1 d . . . . .
H1 H 0.898374 1.067153 0.039524 0.047 Uiso 1 1 calc R U . . .
C2 C 0.8451(4) 1.0705(2) -0.08038(18) 0.0603(8) Uani 1 1 d . . . . .
H2 H 0.925653 1.054912 -0.104765 0.072 Uiso 1 1 calc R U . . .
C3 C 0.7469(5) 1.0853(2) -0.13156(17) 0.0719(11) Uani 1 1 d . . . . .
C4 C 0.6293(4) 1.1050(2) -0.09206(19) 0.0656(10) Uani 1 1 d . . . . .
H4 H 0.556451 1.112711 -0.125703 0.079 Uiso 1 1 calc R U . . .
C5 C 0.6186(2) 1.11347(19) -0.00360(16) 0.0389(5) Uani 1 1 d . . . . .
H5 H 0.539173 1.129201 0.022573 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7986(4) 1.0796(3) -0.2213(3) 0.0232(8) Uani 0.5 1 d . . P A 1
C7 C 0.7164(5) 1.0988(4) -0.2814(3) 0.0256(8) Uani 0.5 1 d . . P A 1
C6A C 0.6997(6) 1.0901(5) -0.2245(4) 0.0484(12) Uani 0.5 1 d . . P A 2
C7A C 0.7970(8) 1.0815(5) -0.2738(5) 0.0484(13) Uani 0.5 1 d . . P A 2
C8 C 0.7698(3) 1.0990(2) -0.36745(15) 0.0526(7) Uani 1 1 d . . . . .
C9 C 0.8974(3) 1.1025(2) -0.40123(17) 0.0485(6) Uani 1 1 d . . . . .
H9 H 0.971626 1.098030 -0.366732 0.058 Uiso 1 1 calc R U . . .
C10 C 0.9161(3) 1.1123(2) -0.48384(17) 0.0461(6) Uani 1 1 d . . . . .
H10 H 1.003200 1.114611 -0.506278 0.055 Uiso 1 1 calc R U . . .
C11 C 0.8094(3) 1.1187(2) -0.53428(15) 0.0471(6) Uani 1 1 d . . . . .
H11 H 0.822482 1.125078 -0.591600 0.057 Uiso 1 1 calc R U . . .
C12 C 0.6841(3) 1.1159(2) -0.50183(19) 0.0525(7) Uani 1 1 d . . . . .
H12 H 0.610352 1.120369 -0.536705 0.063 Uiso 1 1 calc R U . . .
C13 C 0.6650(3) 1.1069(2) -0.41990(19) 0.0573(8) Uani 1 1 d . . . . .
H13 H 0.577824 1.105912 -0.398016 0.069 Uiso 1 1 calc R U . . .
C14 C 0.7669(2) 0.94277(18) 0.20397(14) 0.0304(4) Uani 1 1 d . . . . .
C15 C 0.7564(2) 0.84605(17) 0.24415(13) 0.0257(4) Uani 1 1 d . . . . .
C16 C 0.6863(2) 0.84449(17) 0.31849(13) 0.0281(4) Uani 1 1 d . . . . .
H16 H 0.642594 0.903666 0.343090 0.034 Uiso 1 1 calc R U . . .
C17 C 0.6797(2) 0.75740(18) 0.35678(13) 0.0285(4) Uani 1 1 d . . . . .
H17 H 0.633316 0.758122 0.408274 0.034 Uiso 1 1 calc R U . . .
C18 C 0.74064(19) 0.66868(16) 0.32040(13) 0.0244(4) Uani 1 1 d . . . . .
C19 C 0.8103(2) 0.66971(18) 0.24580(13) 0.0282(4) Uani 1 1 d . . . . .
H19 H 0.852258 0.609557 0.220583 0.034 Uiso 1 1 calc R U . . .
C20 C 0.8187(2) 0.75811(18) 0.20798(14) 0.0303(4) Uani 1 1 d . . . . .
H20 H 0.867095 0.758597 0.157366 0.036 Uiso 1 1 calc R U . . .
C21 C 0.72857(19) 0.57234(17) 0.36139(13) 0.0256(4) Uani 1 1 d . . . . .
C22 C 0.6590(2) 0.42841(17) 0.56077(13) 0.0281(4) Uani 1 1 d . . . . .
H22 H 0.584054 0.435631 0.528671 0.034 Uiso 1 1 calc R U . . .
C23 C 0.6489(2) 0.43428(19) 0.64764(14) 0.0342(5) Uani 1 1 d . . . . .
H23 H 0.568421 0.446006 0.674491 0.041 Uiso 1 1 calc R U . . .
C24 C 0.7561(2) 0.42309(19) 0.69624(14) 0.0345(5) Uani 1 1 d . . . . .
C25 C 0.8733(2) 0.41066(19) 0.65386(14) 0.0337(5) Uani 1 1 d . . . . .
H25 H 0.950753 0.405905 0.685169 0.040 Uiso 1 1 calc R U . . .
C26 C 0.8768(2) 0.40528(17) 0.56676(13) 0.0269(4) Uani 1 1 d . . . . .
H26 H 0.957223 0.395846 0.538900 0.032 Uiso 1 1 calc R U . . .
C27 C 0.7467(4) 0.4230(2) 0.78804(17) 0.0611(9) Uani 1 1 d . . . . .
C28 C 0.8124(6) 0.4053(4) 0.8376(3) 0.0443(11) Uani 0.5 1 d . . P B 1
C29 C 0.7911(8) 0.4014(5) 0.9294(5) 0.0504(15) Uani 0.5 1 d . . P B 1
C30 C 0.8964(7) 0.3806(5) 0.9742(4) 0.0528(14) Uani 0.5 1 d . . P B 1
H30 H 0.976453 0.369683 0.946386 0.063 Uiso 0.5 1 calc R U P B 1
C31 C 0.8829(9) 0.3763(5) 1.0594(4) 0.0652(19) Uani 0.5 1 d . . P B 1
H31 H 0.953314 0.362012 1.090663 0.078 Uiso 0.5 1 calc R U P B 1
C32 C 0.7651(14) 0.3929(6) 1.0986(7) 0.075(3) Uani 0.5 1 d . . P B 1
H32 H 0.758461 0.392273 1.157773 0.090 Uiso 0.5 1 calc R U P B 1
C33 C 0.6576(19) 0.4104(9) 1.0562(6) 0.091(4) Uani 0.5 1 d . . P B 1
H33 H 0.576845 0.418407 1.084162 0.109 Uiso 0.5 1 calc R U P B 1
C34 C 0.6715(13) 0.4160(7) 0.9691(6) 0.072(2) Uani 0.5 1 d . . P B 1
H34 H 0.600393 0.429590 0.937964 0.086 Uiso 0.5 1 calc R U P B 1
C28A C 0.6528(5) 0.4022(4) 0.8321(3) 0.0371(10) Uani 0.5 1 d . . P B 2
C29A C 0.6537(8) 0.3953(5) 0.9228(4) 0.0449(15) Uani 0.5 1 d . . P B 2
C30A C 0.5274(7) 0.3790(5) 0.9596(4) 0.0525(14) Uani 0.5 1 d . . P B 2
H30A H 0.445351 0.369546 0.925143 0.063 Uiso 0.5 1 calc R U P B 2
C31A C 0.5202(9) 0.3766(5) 1.0462(4) 0.0639(18) Uani 0.5 1 d . . P B 2
H31A H 0.434006 0.365646 1.070572 0.077 Uiso 0.5 1 calc R U P B 2
C32A C 0.6405(13) 0.3902(5) 1.0968(6) 0.069(3) Uani 0.5 1 d . . P B 2
H32A H 0.637553 0.389825 1.156114 0.083 Uiso 0.5 1 calc R U P B 2
C33A C 0.7655(13) 0.4046(7) 1.0588(6) 0.070(3) Uani 0.5 1 d . . P B 2
H33A H 0.847498 0.412703 1.092731 0.084 Uiso 0.5 1 calc R U P B 2
C34A C 0.7728(10) 0.4072(5) 0.9750(5) 0.0559(19) Uani 0.5 1 d . . P B 2
H34A H 0.859351 0.417201 0.951082 0.067 Uiso 0.5 1 calc R U P B 2
C35 C 0.51497(18) 0.22724(15) 0.27363(12) 0.0210(4) Uani 1 1 d . . . . .
C36 C 0.37166(17) 0.23921(15) 0.27868(12) 0.0203(3) Uani 1 1 d . . . . .
C37 C 0.31816(19) 0.26600(17) 0.35974(12) 0.0245(4) Uani 1 1 d . . . . .
H37 H 0.372049 0.275531 0.411958 0.029 Uiso 1 1 calc R U . . .
C38 C 0.18623(19) 0.27879(17) 0.36433(12) 0.0239(4) Uani 1 1 d . . . . .
H38 H 0.149594 0.296702 0.419654 0.029 Uiso 1 1 calc R U . . .
C39 C 0.10763(17) 0.26543(15) 0.28810(12) 0.0203(3) Uani 1 1 d . . . . .
C40 C 0.16151(19) 0.23940(18) 0.20700(13) 0.0268(4) Uani 1 1 d . . . . .
H40 H 0.107921 0.230712 0.154905 0.032 Uiso 1 1 calc R U . . .
C41 C 0.2931(2) 0.22615(18) 0.20222(13) 0.0270(4) Uani 1 1 d . . . . .
H41 H 0.329659 0.208191 0.146885 0.032 Uiso 1 1 calc R U . . .
C42 C -0.03470(18) 0.28013(15) 0.29251(12) 0.0204(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 0.0033 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
O3 Zn2 O5 111.00(6) . . ?
O3 Zn2 O7 105.23(6) . 1_655 ?
O5 Zn2 O7 112.47(6) . 1_655 ?
O3 Zn2 N2 126.55(6) . . ?
O5 Zn2 N2 102.16(6) . . ?
O7 Zn2 N2 98.89(6) 1_655 . ?
O1 Zn1 O8 111.77(6) . 1_665 ?
O1 Zn1 O6 105.12(6) . 1_565 ?
O8 Zn1 O6 113.83(6) 1_665 1_565 ?
O1 Zn1 N1 123.64(6) . . ?
O8 Zn1 N1 101.35(6) 1_665 . ?
O6 Zn1 N1 101.03(6) 1_565 . ?
C14 O1 Zn1 111.55(13) . . ?
C21 O3 Zn2 110.12(12) . . ?
C35 O5 Zn2 129.66(12) . . ?
C35 O6 Zn1 123.60(12) . 1_545 ?
C42 O7 Zn2 123.34(11) . 1_455 ?
C42 O8 Zn1 129.44(12) . 1_445 ?
C5 N1 C1 117.3(2) . . ?
C5 N1 Zn1 122.37(16) . . ?
C1 N1 Zn1 119.95(15) . . ?
C22 N2 C26 117.46(17) . . ?
C22 N2 Zn2 120.43(13) . . ?
C26 N2 Zn2 121.63(13) . . ?
N1 C1 C2 123.5(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 116.7(2) . . ?
C2 C3 C6 108.1(4) . . ?
C4 C3 C6 135.1(4) . . ?
C2 C3 C6A 147.5(4) . . ?
C4 C3 C6A 95.7(4) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
N1 C5 C4 121.7(3) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C7 C6 C3 116.9(4) . . ?
C6 C7 C8 117.0(5) . . ?
C7A C6A C3 108.6(7) . . ?
C6A C7A C8 114.1(7) . . ?
C13 C8 C9 117.7(2) . . ?
C13 C8 C7 106.8(3) . . ?
C9 C8 C7 135.2(3) . . ?
C13 C8 C7A 140.4(4) . . ?
C9 C8 C7A 101.8(3) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 121.5(3) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
O2 C14 O1 123.73(19) . . ?
O2 C14 C15 120.28(18) . . ?
O1 C14 C15 115.98(18) . . ?
C16 C15 C20 119.33(17) . . ?
C16 C15 C14 120.44(17) . . ?
C20 C15 C14 120.22(18) . . ?
C17 C16 C15 120.45(18) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.44(18) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 119.22(18) . . ?
C17 C18 C21 119.68(17) . . ?
C19 C18 C21 121.10(17) . . ?
C20 C19 C18 120.44(18) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C15 120.11(18) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
O4 C21 O3 123.42(18) . . ?
O4 C21 C18 120.51(17) . . ?
O3 C21 C18 116.07(17) . . ?
N2 C22 C23 122.72(19) . . ?
N2 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 117.00(19) . . ?
C23 C24 C27 121.8(2) . . ?
C25 C24 C27 121.2(2) . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
N2 C26 C25 122.69(19) . . ?
N2 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C28 C27 C24 134.9(4) . . ?
C28A C27 C24 134.7(4) . . ?
C27 C28 C29 131.3(6) . . ?
C30 C29 C34 121.0(8) . . ?
C30 C29 C28 116.6(6) . . ?
C34 C29 C28 122.4(7) . . ?
C31 C30 C29 119.4(7) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 119.2(8) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C33 C32 C31 123.3(14) . . ?
C33 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
C32 C33 C34 117.7(16) . . ?
C32 C33 H33 121.1 . . ?
C34 C33 H33 121.1 . . ?
C29 C34 C33 119.4(11) . . ?
C29 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C27 C28A C29A 130.6(5) . . ?
C30A C29A C34A 118.2(7) . . ?
C30A C29A C28A 117.3(6) . . ?
C34A C29A C28A 124.4(7) . . ?
C31A C30A C29A 120.9(7) . . ?
C31A C30A H30A 119.5 . . ?
C29A C30A H30A 119.5 . . ?
C30A C31A C32A 119.5(7) . . ?
C30A C31A H31A 120.2 . . ?
C32A C31A H31A 120.2 . . ?
C31A C32A C33A 118.9(11) . . ?
C31A C32A H32A 120.5 . . ?
C33A C32A H32A 120.5 . . ?
C34A C33A C32A 121.7(14) . . ?
C34A C33A H33A 119.2 . . ?
C32A C33A H33A 119.2 . . ?
C33A C34A C29A 120.7(11) . . ?
C33A C34A H34A 119.6 . . ?
C29A C34A H34A 119.6 . . ?
O5 C35 O6 124.86(16) . . ?
O5 C35 C36 118.12(16) . . ?
O6 C35 C36 117.02(16) . . ?
C37 C36 C41 119.99(16) . . ?
C37 C36 C35 120.19(16) . . ?
C41 C36 C35 119.81(16) . . ?
C38 C37 C36 120.03(17) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.03(17) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 119.96(16) . . ?
C38 C39 C42 120.41(16) . . ?
C40 C39 C42 119.62(16) . . ?
C41 C40 C39 120.11(17) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C36 119.88(17) . . ?
C40 C41 H41 120.1 . . ?
C36 C41 H41 120.1 . . ?
O8 C42 O7 124.66(16) . . ?
O8 C42 C39 118.21(16) . . ?
O7 C42 C39 117.13(16) . . ?
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
Zn2 O3 1.9375(13) . ?
Zn2 O5 1.9672(13) . ?
Zn2 O7 1.9783(12) 1_655 ?
Zn2 N2 2.0054(15) . ?
Zn1 O1 1.9337(14) . ?
Zn1 O8 1.9665(13) 1_665 ?
Zn1 O6 1.9723(12) 1_565 ?
Zn1 N1 2.0087(16) . ?
O1 C14 1.283(2) . ?
O2 C14 1.225(3) . ?
O3 C21 1.288(2) . ?
O4 C21 1.229(2) . ?
O5 C35 1.262(2) . ?
O6 C35 1.264(2) . ?
O7 C42 1.261(2) . ?
O8 C42 1.260(2) . ?
N1 C5 1.335(3) . ?
N1 C1 1.350(3) . ?
N2 C22 1.347(2) . ?
N2 C26 1.347(2) . ?
C1 C2 1.367(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.365(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(5) . ?
C3 C6 1.519(5) . ?
C3 C6A 1.578(7) . ?
C4 C5 1.393(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.380(6) . ?
C7 C8 1.482(5) . ?
C6A C7A 1.275(9) . ?
C7A C8 1.606(8) . ?
C8 C13 1.387(4) . ?
C8 C9 1.398(4) . ?
C9 C10 1.372(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.358(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.505(3) . ?
C15 C16 1.391(3) . ?
C15 C20 1.393(3) . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(3) . ?
C18 C21 1.507(3) . ?
C19 C20 1.389(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 C23 1.374(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(3) . ?
C24 C27 1.471(3) . ?
C25 C26 1.374(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.137(6) . ?
C27 C28A 1.204(5) . ?
C28 C29 1.498(9) . ?
C29 C30 1.400(9) . ?
C29 C34 1.402(12) . ?
C30 C31 1.386(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(16) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.421(13) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C28A C29A 1.477(7) . ?
C29A C30A 1.401(9) . ?
C29A C34A 1.404(11) . ?
C30A C31A 1.395(8) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.394(16) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.398(17) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.351(12) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C35 C36 1.498(2) . ?
C36 C37 1.392(3) . ?
C36 C41 1.393(3) . ?
C37 C38 1.387(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(3) . ?
C39 C42 1.500(2) . ?
C40 C41 1.385(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
