#------------------------------------------------------------------------------
#$Date: 2020-07-01 04:45:55 +0300 (Wed, 01 Jul 2020) $
#$Revision: 253589 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/08/7240804.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_7240804
loop_
_publ_author_name
'Xue, Peng Chong'
'Han, Yanning'
'Zhang, Tong'
'Huo, Jianzhong'
_publ_section_title
;
 Effect of electron-withdrawing moieties on mechanochromism of
 phenothiazine derivatives
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00770F
_journal_year                    2020
_chemical_formula_sum            'C32 H30 N4.5 O10.5 Zn1.5'
_chemical_formula_weight         743.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-03 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.69(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.333(9)
_cell_length_b                   9.3912(19)
_cell_length_c                   18.577(4)
_cell_measurement_reflns_used    8543
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8904
_cell_measurement_theta_min      1.0505
_cell_volume                     6763(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33105
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.872
_diffrn_reflns_theta_min         2.101
_exptl_absorpt_coefficient_mu    1.136
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             3060
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0767P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6458
_reflns_number_total             8048
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00770f2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C32 H30 N4.50 O10.50 Zn1.50'
_cod_database_code               7240804
_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   0.876
_shelx_estimated_absorpt_t_max   0.895
loop_
_space_group_symop_operation_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_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
Zn1 Zn 0.2500 0.7500 1.0000 0.01869(13) Uani 1 2 d S . P . .
Zn2 Zn 0.33486(2) 0.20895(4) 0.58235(2) 0.02100(12) Uani 1 1 d . . . . .
O1 O 0.27794(5) 0.6061(2) 0.96537(11) 0.0235(4) Uani 1 1 d . . . . .
O2 O 0.33205(5) 0.6771(2) 0.99078(12) 0.0257(5) Uani 1 1 d . . . . .
O3 O 0.33003(5) 0.3222(2) 0.66411(12) 0.0275(5) Uani 1 1 d . . . . .
O4 O 0.27206(5) 0.3042(2) 0.61814(11) 0.0260(5) Uani 1 1 d . . . . .
O5 O 0.29155(5) 0.0979(2) 0.52166(12) 0.0242(4) Uani 1 1 d . . . . .
O6 O 0.32113(6) -0.0244(3) 0.62898(14) 0.0419(6) Uani 1 1 d . . . . .
O7 O 0.40738(7) 0.2698(4) 0.41844(17) 0.0582(8) Uani 1 1 d . . . . .
O8 O 0.50878(7) 0.0841(3) 0.58966(18) 0.0582(8) Uani 1 1 d . . . . .
N1 N 0.38268(6) 0.1312(3) 0.61307(15) 0.0306(6) Uani 1 1 d . . . . .
N2 N 0.45836(7) 0.1755(4) 0.50362(18) 0.0458(8) Uani 1 1 d . . . . .
C1 C 0.30399(7) 0.6135(3) 0.94982(16) 0.0214(6) Uani 1 1 d . . . . .
C2 C 0.30337(7) 0.5407(3) 0.87734(16) 0.0236(6) Uani 1 1 d . . . . .
C3 C 0.33138(8) 0.5526(4) 0.85686(18) 0.0320(7) Uani 1 1 d . . . . .
H3 H 0.3510 0.6063 0.8890 0.038 Uiso 1 1 calc R U . . .
C4 C 0.33079(8) 0.4858(4) 0.78927(18) 0.0312(7) Uani 1 1 d . . . . .
H4 H 0.3500 0.4936 0.7754 0.037 Uiso 1 1 calc R U . . .
C5 C 0.30199(7) 0.4077(3) 0.74225(16) 0.0243(6) Uani 1 1 d . . . . .
C6 C 0.27378(8) 0.3966(4) 0.76279(18) 0.0303(7) Uani 1 1 d . . . . .
H6 H 0.2540 0.3443 0.7304 0.036 Uiso 1 1 calc R U . . .
C7 C 0.27467(8) 0.4618(3) 0.83029(17) 0.0288(7) Uani 1 1 d . . . . .
H7 H 0.2556 0.4526 0.8446 0.035 Uiso 1 1 calc R U . . .
C8 C 0.30080(7) 0.3385(3) 0.66864(16) 0.0229(6) Uani 1 1 d . . . . .
C9 C 0.29662(8) -0.0158(3) 0.56475(19) 0.0279(7) Uani 1 1 d . . . . .
C10 C 0.27249(7) -0.1370(3) 0.53104(18) 0.0245(6) Uani 1 1 d . . . . .
C11 C 0.24935(8) -0.1345(3) 0.45242(18) 0.0273(6) Uani 1 1 d . . . . .
H11 H 0.2490 -0.0554 0.4202 0.033 Uiso 1 1 calc R U . . .
C12 C 0.22694(8) -0.2475(3) 0.42143(19) 0.0271(6) Uani 1 1 d . . . . .
H12 H 0.2112 -0.2463 0.3678 0.033 Uiso 1 1 calc R U . . .
C13 C 0.40226(9) 0.0914(5) 0.6878(2) 0.0462(10) Uani 1 1 d . . . . .
H13 H 0.3936 0.1048 0.7272 0.055 Uiso 1 1 calc R U . . .
C14 C 0.43426(10) 0.0324(6) 0.7080(3) 0.0637(13) Uani 1 1 d . . . . .
H14 H 0.4477 0.0063 0.7610 0.076 Uiso 1 1 calc R U . . .
C15 C 0.44695(10) 0.0109(5) 0.6500(3) 0.0587(12) Uani 1 1 d . . . . .
H15 H 0.4687 -0.0337 0.6629 0.070 Uiso 1 1 calc R U . . .
C16 C 0.42769(9) 0.0550(4) 0.5738(2) 0.0432(9) Uani 1 1 d . . . . .
C17 C 0.39531(8) 0.1141(4) 0.5580(2) 0.0343(8) Uani 1 1 d . . . . .
H17 H 0.3816 0.1435 0.5058 0.041 Uiso 1 1 calc R U . . .
C18 C 0.44061(10) 0.0437(5) 0.5092(2) 0.0516(10) Uani 1 1 d . . . . .
H18A H 0.4567 -0.0377 0.5200 0.062 Uiso 1 1 calc R U . . .
H18B H 0.4209 0.0258 0.4585 0.062 Uiso 1 1 calc R U . . .
C19 C 0.43831(10) 0.2853(5) 0.4572(2) 0.0482(10) Uani 1 1 d . . . . .
C20 C 0.45567(9) 0.4220(5) 0.4571(2) 0.0462(10) Uani 1 1 d . . . . .
C21 C 0.49169(8) 0.4336(4) 0.5003(2) 0.0439(10) Uani 1 1 d . . . . .
C22 C 0.51098(9) 0.3190(5) 0.5451(2) 0.0440(9) Uani 1 1 d . . . . .
C23 C 0.49363(9) 0.1837(5) 0.5490(2) 0.0473(10) Uani 1 1 d . . . . .
C24 C 0.43760(9) 0.5390(5) 0.4153(2) 0.0505(11) Uani 1 1 d . . . . .
H24 H 0.4134 0.5311 0.3864 0.061 Uiso 1 1 calc R U . . .
C25 C 0.54624(9) 0.3319(5) 0.5860(2) 0.0497(10) Uani 1 1 d . . . . .
H25 H 0.5594 0.2534 0.6149 0.060 Uiso 1 1 calc R U . . .
O9 O 0.42922(10) 0.4245(4) 0.5914(2) 0.0798(10) Uani 1 1 d . . . . .
N3 N 0.39132(10) 0.5554(5) 0.6239(2) 0.0719(12) Uani 1 1 d . . . . .
C26 C 0.40357(13) 0.5004(6) 0.5743(3) 0.0669(13) Uani 1 1 d . . . . .
H26 H 0.3912 0.5219 0.5202 0.080 Uiso 1 1 calc R U . . .
C27 C 0.36000(14) 0.6339(6) 0.5992(4) 0.0891(18) Uani 1 1 d . . . . .
H27A H 0.3514 0.6525 0.5426 0.134 Uiso 1 1 calc R U . . .
H27B H 0.3642 0.7246 0.6277 0.134 Uiso 1 1 calc R U . . .
H27C H 0.3428 0.5789 0.6104 0.134 Uiso 1 1 calc R U . . .
C28 C 0.40774(13) 0.5159(8) 0.7067(3) 0.098(2) Uani 1 1 d . . . . .
H28A H 0.3918 0.4575 0.7206 0.147 Uiso 1 1 calc R U . . .
H28B H 0.4136 0.6022 0.7391 0.147 Uiso 1 1 calc R U . . .
H28C H 0.4288 0.4615 0.7160 0.147 Uiso 1 1 calc R U . . .
O10 O 0.38537(7) 0.1499(4) 0.84416(18) 0.0751(11) Uani 1 1 d . . . . .
N4 N 0.33861(8) 0.0660(4) 0.85977(19) 0.0460(8) Uani 1 1 d . . . . .
C29 C 0.36011(16) 0.0711(9) 0.8260(4) 0.0498(19) Uani 0.609(7) 1 d . . P A 1
H29 H 0.3560 0.0080 0.7831 0.060 Uiso 0.609(7) 1 calc R U P A 1
C29A C 0.3622(3) 0.1601(15) 0.8669(7) 0.057(3) Uani 0.391(7) 1 d . . P A 2
H29A H 0.3612 0.2464 0.8926 0.069 Uiso 0.391(7) 1 calc R U P A 2
C30 C 0.30769(19) -0.0128(9) 0.8342(5) 0.066(2) Uani 0.609(7) 1 d . . P A 1
H30A H 0.2880 0.0523 0.8138 0.098 Uiso 0.609(7) 1 calc R U P A 1
H30B H 0.3068 -0.0667 0.8785 0.098 Uiso 0.609(7) 1 calc R U P A 1
H30C H 0.3068 -0.0789 0.7927 0.098 Uiso 0.609(7) 1 calc R U P A 1
C30A C 0.3109(3) 0.0834(16) 0.8813(9) 0.075(4) Uani 0.391(7) 1 d . . P A 2
H30D H 0.3147 0.1682 0.9144 0.113 Uiso 0.391(7) 1 calc R U P A 2
H30E H 0.3090 -0.0006 0.9106 0.113 Uiso 0.391(7) 1 calc R U P A 2
H30F H 0.2896 0.0947 0.8340 0.113 Uiso 0.391(7) 1 calc R U P A 2
C31 C 0.34376(18) 0.1642(8) 0.9281(4) 0.0507(18) Uani 0.609(7) 1 d . . P A 1
H31A H 0.3668 0.2067 0.9468 0.076 Uiso 0.609(7) 1 calc R U P A 1
H31B H 0.3415 0.1098 0.9708 0.076 Uiso 0.609(7) 1 calc R U P A 1
H31C H 0.3263 0.2397 0.9110 0.076 Uiso 0.609(7) 1 calc R U P A 1
C31A C 0.3377(3) -0.0641(15) 0.8125(7) 0.074(4) Uani 0.391(7) 1 d . . P A 2
H31D H 0.3216 -0.0489 0.7578 0.111 Uiso 0.391(7) 1 calc R U P A 2
H31E H 0.3300 -0.1458 0.8341 0.111 Uiso 0.391(7) 1 calc R U P A 2
H31F H 0.3608 -0.0828 0.8145 0.111 Uiso 0.391(7) 1 calc R U P A 2
O11 O 0.4981(2) 0.7263(12) 0.8113(5) 0.110(3) Uani 0.5 1 d . . P B -1
N5 N 0.5000 0.5465(6) 0.7500 0.0640(15) Uani 1 2 d S T P . .
C32 C 0.50044(18) 0.6121(7) 0.8140(5) 0.0332(16) Uani 0.5 1 d . . P B -1
H32 H 0.5027 0.5606 0.8598 0.040 Uiso 0.5 1 calc R U P B -1
C33 C 0.5000 0.3915(8) 0.7500 0.081(2) Uani 1 2 d S T P B .
H33A H 0.5171 0.3567 0.8003 0.121 Uiso 0.5 1 calc R U P C -1
H33B H 0.5058 0.3567 0.7070 0.121 Uiso 0.5 1 calc R U P C -1
H33C H 0.4771 0.3567 0.7427 0.121 Uiso 0.5 1 calc R U P C -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
_geom_angle_publ_flag
O1 Zn1 O1 180.0 7_567 . ?
O1 Zn1 O4 84.34(8) 7_567 6_566 ?
O1 Zn1 O4 95.66(8) . 6_566 ?
O1 Zn1 O4 95.66(8) 7_567 4_556 ?
O1 Zn1 O4 84.34(8) . 4_556 ?
O4 Zn1 O4 180.0 6_566 4_556 ?
O1 Zn1 O5 91.97(8) 7_567 6_566 ?
O1 Zn1 O5 88.03(8) . 6_566 ?
O4 Zn1 O5 88.77(8) 6_566 6_566 ?
O4 Zn1 O5 91.23(8) 4_556 6_566 ?
O1 Zn1 O5 88.03(8) 7_567 4_556 ?
O1 Zn1 O5 91.97(8) . 4_556 ?
O4 Zn1 O5 91.23(8) 6_566 4_556 ?
O4 Zn1 O5 88.77(8) 4_556 4_556 ?
O5 Zn1 O5 180.00(11) 6_566 4_556 ?
O3 Zn2 O2 112.99(9) . 6_565 ?
O3 Zn2 N1 112.97(10) . . ?
O2 Zn2 N1 98.46(10) 6_565 . ?
O3 Zn2 O5 111.41(8) . . ?
O2 Zn2 O5 94.14(9) 6_565 . ?
N1 Zn2 O5 123.91(10) . . ?
C1 O1 Zn1 134.90(19) . . ?
C1 O2 Zn2 119.24(17) . 6_566 ?
C8 O3 Zn2 121.82(18) . . ?
C8 O4 Zn1 138.57(19) . 4_546 ?
C9 O5 Zn2 101.10(19) . . ?
C9 O5 Zn1 125.09(18) . 4_546 ?
Zn2 O5 Zn1 104.50(9) . 4_546 ?
C17 N1 C13 118.8(3) . . ?
C17 N1 Zn2 119.5(2) . . ?
C13 N1 Zn2 121.6(2) . . ?
C23 N2 C19 124.9(4) . . ?
C23 N2 C18 117.3(3) . . ?
C19 N2 C18 117.7(3) . . ?
O1 C1 O2 125.9(3) . . ?
O1 C1 C2 118.9(3) . . ?
O2 C1 C2 115.2(2) . . ?
C3 C2 C7 119.8(3) . . ?
C3 C2 C1 120.0(3) . . ?
C7 C2 C1 120.2(3) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 C8 120.2(3) . . ?
C6 C5 C8 119.9(3) . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.3(3) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
O4 C8 O3 126.6(3) . . ?
O4 C8 C5 117.7(3) . . ?
O3 C8 C5 115.6(2) . . ?
O6 C9 O5 121.2(3) . . ?
O6 C9 C10 121.8(3) . . ?
O5 C9 C10 117.0(3) . . ?
C12 C10 C11 120.2(3) 7_546 . ?
C12 C10 C9 119.6(3) 7_546 . ?
C11 C10 C9 120.1(3) . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C10 119.9(3) . 7_546 ?
C11 C12 H12 120.0 . . ?
C10 C12 H12 120.0 7_546 . ?
N1 C13 C14 121.6(4) . . ?
N1 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 119.4(4) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 117.4(3) . . ?
C15 C16 C18 122.7(3) . . ?
C17 C16 C18 120.0(3) . . ?
N1 C17 C16 123.1(3) . . ?
N1 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
N2 C18 C16 110.8(3) . . ?
N2 C18 H18A 109.5 . . ?
C16 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
O7 C19 N2 121.2(4) . . ?
O7 C19 C20 121.1(4) . . ?
N2 C19 C20 117.7(3) . . ?
C24 C20 C21 119.0(4) . . ?
C24 C20 C19 121.8(3) . . ?
C21 C20 C19 119.2(4) . . ?
C22 C21 C20 121.0(4) . . ?
C22 C21 C21 120.1(4) . 5_666 ?
C20 C21 C21 118.8(4) . 5_666 ?
C25 C22 C21 120.1(4) . . ?
C25 C22 C23 119.7(4) . . ?
C21 C22 C23 120.3(3) . . ?
O8 C23 N2 120.3(4) . . ?
O8 C23 C22 122.9(4) . . ?
N2 C23 C22 116.8(4) . . ?
C20 C24 C25 122.3(3) . 5_666 ?
C20 C24 H24 118.9 . . ?
C25 C24 H24 118.9 5_666 . ?
C22 C25 C24 119.7(4) . 5_666 ?
C22 C25 H25 120.2 . . ?
C24 C25 H25 120.2 5_666 . ?
C26 N3 C27 123.4(5) . . ?
C26 N3 C28 118.6(5) . . ?
C27 N3 C28 117.3(5) . . ?
O9 C26 N3 126.6(5) . . ?
O9 C26 H26 116.7 . . ?
N3 C26 H26 116.7 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29A N4 C30A 126.3(9) . . ?
C29 N4 C30 126.4(6) . . ?
C29A N4 C31A 117.0(8) . . ?
C30A N4 C31A 116.0(8) . . ?
C29 N4 C31 119.4(5) . . ?
C30 N4 C31 113.8(5) . . ?
O10 C29 N4 126.2(7) . . ?
O10 C29 H29 116.9 . . ?
N4 C29 H29 116.9 . . ?
O10 C29A N4 127.2(12) . . ?
O10 C29A H29A 116.4 . . ?
N4 C29A H29A 116.4 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C30A H30D 109.5 . . ?
N4 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
N4 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C31A H31D 109.5 . . ?
N4 C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
N4 C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C32 N5 C33 117.6(4) . . ?
O11 C32 N5 116.9(9) . . ?
O11 C32 H32 121.6 . . ?
N5 C32 H32 121.6 . . ?
N5 C33 H33A 109.5 . . ?
N5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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 2.0619(19) 7_567 ?
Zn1 O1 2.0620(19) . ?
Zn1 O4 2.074(2) 6_566 ?
Zn1 O4 2.074(2) 4_556 ?
Zn1 O5 2.174(2) 6_566 ?
Zn1 O5 2.174(2) 4_556 ?
Zn2 O3 1.931(2) . ?
Zn2 O2 1.973(2) 6_565 ?
Zn2 N1 2.007(3) . ?
Zn2 O5 2.015(2) . ?
O1 C1 1.249(3) . ?
O2 C1 1.273(3) . ?
O2 Zn2 1.973(2) 6_566 ?
O3 C8 1.283(3) . ?
O4 C8 1.244(3) . ?
O4 Zn1 2.074(2) 4_546 ?
O5 C9 1.300(4) . ?
O5 Zn1 2.174(2) 4_546 ?
O6 C9 1.230(4) . ?
O7 C19 1.223(4) . ?
O8 C23 1.212(5) . ?
N1 C17 1.341(4) . ?
N1 C13 1.352(4) . ?
N2 C23 1.391(5) . ?
N2 C19 1.393(5) . ?
N2 C18 1.473(5) . ?
C1 C2 1.501(4) . ?
C2 C3 1.388(4) . ?
C2 C7 1.391(4) . ?
C3 C4 1.395(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(4) . ?
C5 C8 1.496(4) . ?
C6 C7 1.382(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 C10 1.489(4) . ?
C10 C12 1.392(4) 7_546 ?
C10 C11 1.394(4) . ?
C11 C12 1.385(4) . ?
C11 H11 0.9500 . ?
C12 C10 1.392(4) 7_546 ?
C12 H12 0.9500 . ?
C13 C14 1.369(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(5) . ?
C16 C18 1.509(5) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.480(6) . ?
C20 C24 1.384(6) . ?
C20 C21 1.414(5) . ?
C21 C22 1.404(5) . ?
C21 C21 1.435(8) 5_666 ?
C22 C25 1.382(5) . ?
C22 C23 1.483(6) . ?
C24 C25 1.397(6) 5_666 ?
C24 H24 0.9500 . ?
C25 C24 1.397(6) 5_666 ?
C25 H25 0.9500 . ?
O9 C26 1.229(6) . ?
N3 C26 1.329(6) . ?
N3 C27 1.423(6) . ?
N3 C28 1.458(6) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O10 C29A 1.219(12) . ?
O10 C29 1.231(7) . ?
N4 C29 1.298(7) . ?
N4 C29A 1.299(12) . ?
N4 C30A 1.391(12) . ?
N4 C30 1.410(7) . ?
N4 C31A 1.496(13) . ?
N4 C31 1.512(7) . ?
C29 H29 0.9500 . ?
C29A H29A 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
O11 C32 1.076(11) . ?
N5 C32 1.332(7) . ?
N5 C33 1.456(9) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
Zn1 O1 C1 O2 46.7(4) . . . . ?
Zn1 O1 C1 C2 -134.1(2) . . . . ?
Zn2 O2 C1 O1 -6.2(4) 6_566 . . . ?
Zn2 O2 C1 C2 174.65(18) 6_566 . . . ?
O1 C1 C2 C3 177.2(3) . . . . ?
O2 C1 C2 C3 -3.6(4) . . . . ?
O1 C1 C2 C7 -2.5(4) . . . . ?
O2 C1 C2 C7 176.7(3) . . . . ?
C7 C2 C3 C4 0.1(5) . . . . ?
C1 C2 C3 C4 -179.6(3) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C3 C4 C5 C8 178.6(3) . . . . ?
C4 C5 C6 C7 -0.8(5) . . . . ?
C8 C5 C6 C7 -179.3(3) . . . . ?
C5 C6 C7 C2 1.1(5) . . . . ?
C3 C2 C7 C6 -0.8(5) . . . . ?
C1 C2 C7 C6 178.9(3) . . . . ?
Zn1 O4 C8 O3 -16.2(5) 4_546 . . . ?
Zn1 O4 C8 C5 163.0(2) 4_546 . . . ?
Zn2 O3 C8 O4 -10.8(4) . . . . ?
Zn2 O3 C8 C5 169.99(19) . . . . ?
C4 C5 C8 O4 -160.7(3) . . . . ?
C6 C5 C8 O4 17.8(4) . . . . ?
C4 C5 C8 O3 18.6(4) . . . . ?
C6 C5 C8 O3 -162.9(3) . . . . ?
Zn2 O5 C9 O6 7.6(3) . . . . ?
Zn1 O5 C9 O6 -109.1(3) 4_546 . . . ?
Zn2 O5 C9 C10 -169.5(2) . . . . ?
Zn1 O5 C9 C10 73.8(3) 4_546 . . . ?
O6 C9 C10 C12 13.0(4) . . . 7_546 ?
O5 C9 C10 C12 -169.9(3) . . . 7_546 ?
O6 C9 C10 C11 -167.2(3) . . . . ?
O5 C9 C10 C11 9.8(4) . . . . ?
C12 C10 C11 C12 -0.2(5) 7_546 . . . ?
C9 C10 C11 C12 -179.9(3) . . . . ?
C10 C11 C12 C10 0.2(5) . . . 7_546 ?
C17 N1 C13 C14 -1.1(6) . . . . ?
Zn2 N1 C13 C14 177.0(3) . . . . ?
N1 C13 C14 C15 -0.8(7) . . . . ?
C13 C14 C15 C16 2.8(8) . . . . ?
C14 C15 C16 C17 -2.8(7) . . . . ?
C14 C15 C16 C18 176.1(4) . . . . ?
C13 N1 C17 C16 1.0(5) . . . . ?
Zn2 N1 C17 C16 -177.2(3) . . . . ?
C15 C16 C17 N1 1.0(6) . . . . ?
C18 C16 C17 N1 -178.0(4) . . . . ?
C23 N2 C18 C16 89.7(4) . . . . ?
C19 N2 C18 C16 -86.5(4) . . . . ?
C15 C16 C18 N2 -91.8(5) . . . . ?
C17 C16 C18 N2 87.1(4) . . . . ?
C23 N2 C19 O7 179.5(3) . . . . ?
C18 N2 C19 O7 -4.5(5) . . . . ?
C23 N2 C19 C20 -1.1(5) . . . . ?
C18 N2 C19 C20 174.8(3) . . . . ?
O7 C19 C20 C24 2.0(6) . . . . ?
N2 C19 C20 C24 -177.3(3) . . . . ?
O7 C19 C20 C21 -177.6(3) . . . . ?
N2 C19 C20 C21 3.1(5) . . . . ?
C24 C20 C21 C22 178.4(4) . . . . ?
C19 C20 C21 C22 -2.0(5) . . . . ?
C24 C20 C21 C21 0.3(6) . . . 5_666 ?
C19 C20 C21 C21 179.9(4) . . . 5_666 ?
C20 C21 C22 C25 179.1(3) . . . . ?
C21 C21 C22 C25 -2.8(6) 5_666 . . . ?
C20 C21 C22 C23 -1.1(5) . . . . ?
C21 C21 C22 C23 177.1(4) 5_666 . . . ?
C19 N2 C23 O8 177.5(4) . . . . ?
C18 N2 C23 O8 1.6(5) . . . . ?
C19 N2 C23 C22 -1.8(5) . . . . ?
C18 N2 C23 C22 -177.8(3) . . . . ?
C25 C22 C23 O8 3.5(6) . . . . ?
C21 C22 C23 O8 -176.4(4) . . . . ?
C25 C22 C23 N2 -177.2(3) . . . . ?
C21 C22 C23 N2 3.0(5) . . . . ?
C21 C20 C24 C25 0.3(6) . . . 5_666 ?
C19 C20 C24 C25 -179.3(3) . . . 5_666 ?
C21 C22 C25 C24 2.2(6) . . . 5_666 ?
C23 C22 C25 C24 -177.7(3) . . . 5_666 ?
C27 N3 C26 O9 -175.3(5) . . . . ?
C28 N3 C26 O9 -4.9(8) . . . . ?
C30 N4 C29 O10 172.8(7) . . . . ?
C31 N4 C29 O10 0.2(10) . . . . ?
C30A N4 C29A O10 -175.3(11) . . . . ?
C31A N4 C29A O10 -5.9(15) . . . . ?
C33 N5 C32 O11 -174.6(7) . . . . ?
