#------------------------------------------------------------------------------
#$Date: 2016-04-05 20:50:32 +0200 (mar 05 de abr de 2016) $
#$Revision: 181763 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/53/7055310.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_7055310
loop_
_publ_author_name
'Cheng, Hong-Jian'
'Shen, Ya-Li'
'Lu, Yi-Feng'
'Ma, Ji'
'Ji, Hong-Wei'
'Yin, Wen-Yu'
'Tang, Xiao-Yan'
'Ma, Yun-Sheng'
'Yuan, Rong-Xin'
_publ_section_title
;
 Alkyl group-directed assembly of coordination polymers based on
 bis-(4-imidazol-1-yl-phenyl)-amine and their photocatalytic properties
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              2479
_journal_paper_doi               10.1039/C5NJ02760H
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C30 H31 N5 O6 Zn'
_chemical_formula_sum            'C30 H31 N5 O6 Zn'
_chemical_formula_weight         622.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-12 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.820(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0219(8)
_cell_length_b                   11.4303(8)
_cell_length_c                   23.9587(15)
_cell_measurement_reflns_used    8330
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.604
_cell_volume                     2938.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24173
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.417
_diffrn_reflns_theta_min         1.898
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rode
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         6620
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0491
_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)+(0.0908P)²+0.8151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4895
_reflns_number_total             6620
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj02760h2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7055308--7055311.cif.'
_cod_database_code               7055310
_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   0.718
_shelx_estimated_absorpt_t_max   0.843
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.41386(3) 0.96233(3) 0.62229(2) 0.04678(13) Uani 1 1 d . . . . .
O1 O 0.3657(2) 0.9073(2) 0.68500(11) 0.0644(6) Uani 1 1 d . . . . .
O2 O 0.2104(3) 1.0312(2) 0.66950(14) 0.0794(8) Uani 1 1 d . . . . .
O3 O 0.47136(19) 0.58975(19) 0.83407(10) 0.0573(5) Uani 1 1 d . . . . .
O4 O 0.3944(2) 0.5870(2) 0.90233(12) 0.0720(6) Uani 1 1 d . . . . .
O5 O 0.6428(3) 0.5272(3) 0.29291(14) 0.1074(11) Uani 1 1 d . . . . .
H5B H 0.6106 0.4936 0.2574 0.129 Uiso 1 1 d R U . . .
H5C H 0.6465 0.6011 0.2905 0.129 Uiso 1 1 d R U . . .
O6 O 0.6468(3) 0.7670(3) 0.31095(17) 0.1094(11) Uani 1 1 d . . . . .
H6B H 0.6992 0.8219 0.3180 0.131 Uiso 1 1 d R U . . .
H6C H 0.5938 0.8104 0.3158 0.131 Uiso 1 1 d R U . . .
C1 C 0.5285(3) 0.7936(3) 0.56783(18) 0.0670(9) Uani 1 1 d . . . . .
H1A H 0.5192 0.8445 0.5357 0.080 Uiso 1 1 calc R U . . .
C2 C 0.5242(4) 0.7243(4) 0.6478(2) 0.0965(15) Uani 1 1 d . . . . .
H2A H 0.4995 0.7090 0.6787 0.116 Uiso 1 1 calc R U . A 1
C3 C 0.5960(9) 0.6565(9) 0.6322(5) 0.056(2) Uani 0.531(5) 1 d . . P B 1
H3B H 0.6493 0.5980 0.6568 0.068 Uiso 0.531(5) 1 calc R U P B 1
C3A C 0.5491(11) 0.6273(11) 0.6184(7) 0.066(3) Uani 0.469(5) 1 d . . P B 2
H3AB H 0.5471 0.5475 0.6256 0.079 Uiso 0.469(5) 1 calc R U P B 2
C4 C 0.6212(3) 0.6308(3) 0.53486(14) 0.0566(7) Uani 1 1 d . . . . .
C5 C 0.6085(8) 0.6916(8) 0.4805(4) 0.071(2) Uani 0.531(5) 1 d . . P B 1
H5A H 0.5671 0.7630 0.4701 0.085 Uiso 0.531(5) 1 calc R U P B 1
C5A C 0.5541(7) 0.6370(7) 0.4707(4) 0.0514(17) Uani 0.469(5) 1 d . . P B 2
H5AA H 0.4837 0.6843 0.4526 0.062 Uiso 0.469(5) 1 calc R U P B 2
C6 C 0.6570(8) 0.6452(8) 0.4433(3) 0.076(2) Uani 0.531(5) 1 d . . P B 1
H6A H 0.6471 0.6849 0.4075 0.092 Uiso 0.531(5) 1 calc R U P B 1
C6A C 0.5909(7) 0.5741(7) 0.4337(3) 0.0553(16) Uani 0.469(5) 1 d . . P B 2
H6AA H 0.5504 0.5856 0.3906 0.066 Uiso 0.469(5) 1 calc R U P B 2
C7 C 0.7208(9) 0.5392(9) 0.4588(5) 0.062(2) Uani 0.531(5) 1 d . . P B 1
C7A C 0.6876(9) 0.4928(8) 0.4585(6) 0.051(2) Uani 0.469(5) 1 d . . P B 2
C8 C 0.7438(4) 0.4842(4) 0.5179(2) 0.0819(12) Uani 1 1 d . . . . .
H8A H 0.7851 0.4128 0.5298 0.098 Uiso 1 1 calc R U . B 1
C9 C 0.7024(4) 0.5412(4) 0.5557(2) 0.0908(14) Uani 1 1 d . . . . .
H9A H 0.7316 0.5170 0.5970 0.109 Uiso 1 1 calc R U . . .
C10 C 0.8573(7) 0.4059(8) 0.4347(3) 0.0618(17) Uani 0.531(5) 1 d . . P B 1
C10A C 0.8111(6) 0.3449(7) 0.4345(3) 0.0475(15) Uani 0.469(5) 1 d . . P B 2
C11 C 1.0503(5) 0.3224(6) 0.5082(3) 0.0675(19) Uani 0.531(5) 1 d . . P B 1
H11A H 1.1177 0.3212 0.5479 0.081 Uiso 0.531(5) 1 calc R U P B 1
C11A C 0.9277(6) 0.1804(6) 0.4958(3) 0.0559(16) Uani 0.469(5) 1 d . . P B 2
H11B H 0.9424 0.1250 0.5268 0.067 Uiso 0.469(5) 1 calc R U P B 2
C12 C 0.9599(6) 0.4058(7) 0.4939(3) 0.074(2) Uani 0.531(5) 1 d . . P B 1
H12A H 0.9667 0.4620 0.5233 0.089 Uiso 0.531(5) 1 calc R U P B 1
C12A C 0.8340(6) 0.2628(6) 0.4813(3) 0.0596(18) Uani 0.469(5) 1 d . . P B 2
H12B H 0.7864 0.2631 0.5030 0.072 Uiso 0.469(5) 1 calc R U P B 2
C13 C 1.0426(6) 0.2416(7) 0.4653(3) 0.0514(14) Uani 0.531(5) 1 d . . P B 1
C13A C 0.9994(7) 0.1810(7) 0.4638(3) 0.0497(16) Uani 0.469(5) 1 d . . P B 2
C14 C 0.9570(3) 0.2482(3) 0.41034(15) 0.0715(10) Uani 1 1 d . . . . .
H14A H 0.9558 0.1971 0.3799 0.086 Uiso 1 1 calc R U . B 1
C15 C 0.8652(3) 0.3310(4) 0.39537(16) 0.0725(10) Uani 1 1 d . . . . .
H15A H 0.8039 0.3340 0.3541 0.087 Uiso 1 1 calc R U . B 1
C16 C 1.1914(3) 0.0934(4) 0.53951(15) 0.0724(10) Uani 1 1 d . . . . .
H16A H 1.1685 0.1036 0.5714 0.087 Uiso 1 1 calc R U . B 1
C17 C 1.1872(8) 0.1084(9) 0.4455(4) 0.075(2) Uani 0.531(5) 1 d . . P B 1
H17A H 1.1636 0.1253 0.4037 0.089 Uiso 0.531(5) 1 calc R U P B 1
C17A C 1.1379(13) 0.0342(12) 0.4468(5) 0.108(5) Uani 0.469(5) 1 d . . P B 2
H17B H 1.0984 0.0296 0.4034 0.130 Uiso 0.469(5) 1 calc R U P B 2
C18 C 1.2774(11) 0.0357(9) 0.4817(5) 0.067(2) Uani 0.531(5) 1 d . . P B 1
H18A H 1.3320 -0.0012 0.4697 0.080 Uiso 0.531(5) 1 calc R U P B 1
C18A C 1.2423(14) -0.0215(14) 0.4860(6) 0.102(5) Uani 0.469(5) 1 d . . P B 2
H18B H 1.2818 -0.0806 0.4750 0.123 Uiso 0.469(5) 1 calc R U P B 2
C19 C 0.2761(3) 0.9442(3) 0.69502(16) 0.0569(7) Uani 1 1 d . . . . .
C20 C 0.3954(3) 0.6249(2) 0.85476(14) 0.0494(6) Uani 1 1 d . . . . .
C21 C 0.2496(3) 0.8731(2) 0.74030(14) 0.0503(6) Uani 1 1 d . . . . .
C22 C 0.3304(3) 0.7846(2) 0.77459(14) 0.0501(6) Uani 1 1 d . . . . .
H22A H 0.4011 0.7690 0.7694 0.060 Uiso 1 1 calc R U . . .
C23 C 0.3058(2) 0.7193(2) 0.81665(13) 0.0476(6) Uani 1 1 d . . . . .
C24 C 0.1976(3) 0.7408(3) 0.82237(14) 0.0509(6) Uani 1 1 d . . . . .
H24A H 0.1816 0.6968 0.8506 0.061 Uiso 1 1 calc R U . . .
C25 C 0.1129(3) 0.8259(3) 0.78708(14) 0.0525(7) Uani 1 1 d . . . . .
C26 C 0.1426(3) 0.8933(3) 0.74759(15) 0.0526(7) Uani 1 1 d . . . . .
H26A H 0.0895 0.9539 0.7253 0.063 Uiso 1 1 calc R U . . .
C27 C -0.0134(3) 0.8434(3) 0.78827(16) 0.0627(8) Uani 1 1 d . . . . .
C28 C -0.1136(4) 0.7956(7) 0.7290(3) 0.149(3) Uani 1 1 d . . . . .
H28A H -0.1117 0.8350 0.6940 0.223 Uiso 1 1 calc R U . . .
H28B H -0.1003 0.7134 0.7264 0.223 Uiso 1 1 calc R U . . .
H28C H -0.1932 0.8078 0.7283 0.223 Uiso 1 1 calc R U . . .
C29 C -0.0192(4) 0.7799(6) 0.8418(2) 0.119(2) Uani 1 1 d . . . . .
H29A H 0.0446 0.8093 0.8806 0.179 Uiso 1 1 calc R U . . .
H29B H -0.0994 0.7921 0.8405 0.179 Uiso 1 1 calc R U . . .
H29C H -0.0065 0.6977 0.8386 0.179 Uiso 1 1 calc R U . . .
C30 C -0.0227(7) 0.9697(7) 0.8077(5) 0.075(2) Uani 0.531(5) 1 d . . P B 1
H30A H 0.0485 0.9870 0.8467 0.112 Uiso 0.531(5) 1 calc R U P B 1
H30B H -0.0249 1.0226 0.7761 0.112 Uiso 0.531(5) 1 calc R U P B 1
H30C H -0.0973 0.9785 0.8125 0.112 Uiso 0.531(5) 1 calc R U P B 1
C30A C -0.0627(14) 0.9675(13) 0.7733(7) 0.114(5) Uani 0.469(5) 1 d . U P B 2
H30D H -0.0105 1.0186 0.8067 0.172 Uiso 0.469(5) 1 calc R U P B 2
H30E H -0.0624 0.9924 0.7351 0.172 Uiso 0.469(5) 1 calc R U P B 2
H30F H -0.1463 0.9702 0.7687 0.172 Uiso 0.469(5) 1 calc R U P B 2
N1 N 0.4945(2) 0.8183(2) 0.61071(12) 0.0543(6) Uani 1 1 d . . . . .
N2 N 0.5778(2) 0.6875(2) 0.57491(11) 0.0520(6) Uani 1 1 d . . . . .
N3 N 0.7654(8) 0.4948(8) 0.4185(4) 0.080(2) Uani 0.531(5) 1 d . . P B 1
H3A H 0.7352 0.5232 0.3813 0.096 Uiso 0.531(5) 1 calc R U P B 1
N3A N 0.7227(7) 0.4343(7) 0.4188(3) 0.0588(18) Uani 0.469(5) 1 d . . P B 2
H3AA H 0.6864 0.4550 0.3801 0.071 Uiso 0.469(5) 1 calc R U P B 2
N4 N 1.1360(6) 0.1536(6) 0.4814(3) 0.0527(14) Uani 0.531(5) 1 d . . P B 1
N4A N 1.1018(7) 0.0985(7) 0.4832(3) 0.0543(17) Uani 0.469(5) 1 d . . P B 2
N5 N 1.2796(3) 0.0212(3) 0.54252(13) 0.0697(8) 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
O1 Zn1 O3 102.27(10) . 2_656
O1 Zn1 N5 117.30(12) . 1_465
O3 Zn1 N5 109.52(12) 2_656 1_465
O1 Zn1 N1 100.00(10) . .
O3 Zn1 N1 114.82(10) 2_656 .
N5 Zn1 N1 112.48(11) 1_465 .
C19 O1 Zn1 127.5(2) . .
C20 O3 Zn1 118.71(19) . 2_646
H5B O5 H5C 113.3 . .
H6B O6 H6C 94.4 . .
N1 C1 N2 112.4(3) . .
N1 C1 H1A 123.8 . .
N2 C1 H1A 123.8 . .
C3 C2 N1 107.0(6) . .
N1 C2 C3A 110.6(6) . .
C3 C2 H2A 126.5 . .
N1 C2 H2A 126.5 . .
C2 C3 N2 108.0(8) . .
C2 C3 H3B 126.0 . .
N2 C3 H3B 126.0 . .
N2 C3A C2 99.4(8) . .
N2 C3A H3AB 130.3 . .
C2 C3A H3AB 130.3 . .
C9 C4 C5A 114.4(4) . .
C9 C4 C5 118.1(4) . .
C9 C4 N2 121.1(3) . .
C5A C4 N2 121.1(3) . .
C5 C4 N2 118.1(4) . .
C6 C5 C4 120.3(6) . .
C6 C5 H5A 119.9 . .
C4 C5 H5A 119.9 . .
C6A C5A C4 120.1(5) . .
C6A C5A H5AA 120.0 . .
C4 C5A H5AA 120.0 . .
C5 C6 C7 120.5(8) . .
C5 C6 H6A 119.7 . .
C7 C6 H6A 119.7 . .
C5A C6A C7A 121.8(7) . .
C5A C6A H6AA 119.1 . .
C7A C6A H6AA 119.1 . .
C6 C7 N3 118.0(9) . .
C6 C7 C8 118.3(7) . .
N3 C7 C8 123.5(8) . .
C8 C7A N3A 124.1(8) . .
C8 C7A C6A 116.6(9) . .
N3A C7A C6A 119.0(9) . .
C7A C8 C9 122.0(6) . .
C9 C8 C7 117.9(5) . .
C9 C8 H8A 121.1 . .
C7 C8 H8A 121.1 . .
C4 C9 C8 122.3(4) . .
C4 C9 H9A 118.9 . .
C8 C9 H9A 118.9 . .
C15 C10 C12 114.3(5) . .
C15 C10 N3 124.9(6) . .
C12 C10 N3 120.0(6) . .
C15 C10A C12A 119.5(5) . .
C15 C10A N3A 116.0(6) . .
C12A C10A N3A 124.1(6) . .
C13 C11 C12 120.7(6) . .
C13 C11 H11A 119.7 . .
C12 C11 H11A 119.7 . .
C12A C11A C13A 119.7(7) . .
C12A C11A H11B 120.2 . .
C13A C11A H11B 120.2 . .
C11 C12 C10 119.6(6) . .
C11 C12 H12A 120.2 . .
C10 C12 H12A 120.2 . .
C11A C12A C10A 120.1(6) . .
C11A C12A H12B 119.9 . .
C10A C12A H12B 119.9 . .
C14 C13 C11 119.9(6) . .
C14 C13 N4 119.9(5) . .
C11 C13 N4 120.1(6) . .
C14 C13A C11A 117.0(5) . .
C14 C13A N4A 124.4(6) . .
C11A C13A N4A 117.9(7) . .
C13 C14 C15 119.8(4) . .
C15 C14 C13A 122.9(4) . .
C13 C14 H14A 120.1 . .
C15 C14 H14A 120.1 . .
C10 C15 C14 125.0(4) . .
C10A C15 C14 118.3(4) . .
C10 C15 H15A 117.5 . .
C14 C15 H15A 117.5 . .
N4A C16 N5 110.8(4) . .
N5 C16 N4 111.5(4) . .
N5 C16 H16A 124.2 . .
N4 C16 H16A 124.2 . .
C18 C17 N4 106.9(8) . .
C18 C17 H17A 126.5 . .
N4 C17 H17A 126.5 . .
C18A C17A N4A 106.0(9) . .
C18A C17A H17B 127.0 . .
N4A C17A H17B 127.0 . .
C17 C18 N5 111.5(7) . .
C17 C18 H18A 124.3 . .
N5 C18 H18A 124.3 . .
N5 C18A C17A 108.8(9) . .
N5 C18A H18B 125.6 . .
C17A C18A H18B 125.6 . .
O2 C19 O1 125.0(3) . .
O2 C19 C21 119.6(3) . .
O1 C19 C21 115.4(3) . .
O4 C20 O3 123.7(3) . .
O4 C20 C23 120.9(3) . .
O3 C20 C23 115.4(2) . .
C22 C21 C26 119.1(3) . .
C22 C21 C19 120.2(2) . .
C26 C21 C19 120.7(3) . .
C21 C22 C23 120.1(2) . .
C21 C22 H22A 120.0 . .
C23 C22 H22A 120.0 . .
C22 C23 C24 119.4(3) . .
C22 C23 C20 119.8(2) . .
C24 C23 C20 120.7(2) . .
C25 C24 C23 121.8(3) . .
C25 C24 H24A 119.1 . .
C23 C24 H24A 119.1 . .
C24 C25 C26 117.5(2) . .
C24 C25 C27 122.5(3) . .
C26 C25 C27 119.9(3) . .
C25 C26 C21 122.0(3) . .
C25 C26 H26A 119.0 . .
C21 C26 H26A 119.0 . .
C28 C27 C29 108.0(4) . .
C28 C27 C30A 93.2(7) . .
C29 C27 C30A 119.3(7) . .
C28 C27 C30 119.7(5) . .
C29 C27 C30 99.1(5) . .
C28 C27 C25 108.2(3) . .
C29 C27 C25 112.2(3) . .
C30A C27 C25 113.5(6) . .
C30 C27 C25 109.5(3) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C27 C30A H30D 109.5 . .
C27 C30A H30E 109.5 . .
H30D C30A H30E 109.5 . .
C27 C30A H30F 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
C1 N1 C2 105.5(3) . .
C1 N1 Zn1 129.6(2) . .
C2 N1 Zn1 124.9(2) . .
C1 N2 C3 103.3(5) . .
C1 N2 C3A 107.1(6) . .
C1 N2 C4 127.1(3) . .
C3 N2 C4 128.8(5) . .
C3A N2 C4 123.8(6) . .
C7 N3 C10 124.4(8) . .
C7 N3 H3A 117.8 . .
C10 N3 H3A 117.8 . .
C7A N3A C10A 127.0(8) . .
C7A N3A H3AA 116.5 . .
C10A N3A H3AA 116.5 . .
C17 N4 C16 106.8(6) . .
C17 N4 C13 128.4(7) . .
C16 N4 C13 124.9(5) . .
C16 N4A C17A 106.8(6) . .
C16 N4A C13A 123.4(6) . .
C17A N4A C13A 128.3(7) . .
C18A N5 C16 106.5(6) . .
C16 N5 C18 102.9(5) . .
C18A N5 Zn1 128.2(6) . 1_645
C16 N5 Zn1 123.4(2) . 1_645
C18 N5 Zn1 130.0(5) . 1_645
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.942(2) .
Zn1 O3 1.954(2) 2_656
Zn1 N5 1.982(3) 1_465
Zn1 N1 1.993(2) .
O1 C19 1.277(3) .
O2 C19 1.245(4) .
O3 C20 1.284(3) .
O3 Zn1 1.954(2) 2_646
O4 C20 1.225(4) .
O5 H5B 0.8501 .
O5 H5C 0.8501 .
O6 H6B 0.8501 .
O6 H6C 0.8553 .
C1 N1 1.296(4) .
C1 N2 1.327(4) .
C1 H1A 0.9300 .
C2 C3 1.333(12) .
C2 N1 1.337(5) .
C2 C3A 1.416(14) .
C2 H2A 0.9300 .
C3 N2 1.336(12) .
C3 H3B 0.9300 .
C3A N2 1.415(13) .
C3A H3AB 0.9300 .
C4 C9 1.346(4) .
C4 C5A 1.379(8) .
C4 C5 1.422(8) .
C4 N2 1.436(4) .
C5 C6 1.373(10) .
C5 H5A 0.9300 .
C5A C6A 1.361(10) .
C5A H5AA 0.9300 .
C6 C7 1.392(12) .
C6 H6A 0.9300 .
C6A C7A 1.395(12) .
C6A H6AA 0.9300 .
C7 N3 1.394(12) .
C7 C8 1.458(11) .
C7A C8 1.274(12) .
C7A N3A 1.377(13) .
C8 C9 1.377(5) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
C10 C15 1.308(7) .
C10 C12 1.398(9) .
C10 N3 1.420(10) .
C10A C15 1.370(8) .
C10A C12A 1.391(10) .
C10A N3A 1.398(9) .
C11 C13 1.354(8) .
C11 C12 1.367(9) .
C11 H11A 0.9300 .
C11A C12A 1.386(8) .
C11A C13A 1.389(10) .
C11A H11B 0.9300 .
C12 H12A 0.9300 .
C12A H12B 0.9300 .
C13 C14 1.256(7) .
C13 N4 1.425(9) .
C13A C14 1.378(8) .
C13A N4A 1.452(9) .
C14 C15 1.373(5) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 N4A 1.294(8) .
C16 N5 1.319(4) .
C16 N4 1.420(8) .
C16 H16A 0.9300 .
C17 C18 1.330(14) .
C17 N4 1.366(9) .
C17 H17A 0.9300 .
C17A C18A 1.341(17) .
C17A N4A 1.353(12) .
C17A H17B 0.9300 .
C18 N5 1.454(11) .
C18 H18A 0.9300 .
C18A N5 1.313(13) .
C18A H18B 0.9300 .
C19 C21 1.500(4) .
C20 C23 1.507(4) .
C21 C22 1.386(4) .
C21 C26 1.393(4) .
C22 C23 1.389(4) .
C22 H22A 0.9300 .
C23 C24 1.390(4) .
C24 C25 1.386(4) .
C24 H24A 0.9300 .
C25 C26 1.387(4) .
C25 C27 1.544(4) .
C26 H26A 0.9300 .
C27 C28 1.491(6) .
C27 C29 1.503(6) .
C27 C30A 1.517(15) .
C27 C30 1.536(8) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C30A H30D 0.9600 .
C30A H30E 0.9600 .
C30A H30F 0.9600 .
N3 H3A 0.8600 .
N3A H3AA 0.8600 .
N5 Zn1 1.982(3) 1_645
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5B O3 0.85 2.18 3.026(4) 179.1 3_666
O5 H5C O6 0.85 1.96 2.773(5) 160.1 .
O6 H6B O2 0.85 1.95 2.785(4) 168.0 3_676
O6 H6C O3 0.86 2.06 2.913(4) 175.8 4_575
N3 H3A O5 0.86 1.90 2.713(9) 157.9 .
N3A H3AA O5 0.86 2.08 2.921(8) 164.9 .
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_4
N1 C2 C3 N2 -19.6(7) . .
N1 C2 C3A N2 21.9(9) . .
C9 C4 C5 C6 13.5(11) . .
N2 C4 C5 C6 175.0(7) . .
C9 C4 C5A C6A -14.5(10) . .
N2 C4 C5A C6A -174.0(6) . .
C4 C5 C6 C7 -1.0(14) . .
C4 C5A C6A C7A 7.0(13) . .
C5 C6 C7 N3 178.4(9) . .
C5 C6 C7 C8 -5.1(14) . .
C5A C6A C7A C8 -3.1(13) . .
C5A C6A C7A N3A -178.2(8) . .
N3A C7A C8 C9 -177.6(7) . .
C6A C7A C8 C9 7.6(11) . .
C6 C7 C8 C9 -0.9(11) . .
N3 C7 C8 C9 175.3(7) . .
C5A C4 C9 C8 19.4(8) . .
C5 C4 C9 C8 -20.2(8) . .
N2 C4 C9 C8 178.9(4) . .
C7A C8 C9 C4 -16.9(9) . .
C7 C8 C9 C4 14.0(9) . .
C13 C11 C12 C10 1.4(12) . .
C15 C10 C12 C11 -7.2(12) . .
N3 C10 C12 C11 -177.6(8) . .
C13A C11A C12A C10A 0.7(10) . .
C15 C10A C12A C11A 11.9(10) . .
N3A C10A C12A C11A -176.9(7) . .
C12 C11 C13 C14 5.4(12) . .
C12 C11 C13 N4 -178.5(7) . .
C12A C11A C13A C14 -13.2(10) . .
C12A C11A C13A N4A 175.9(6) . .
C11 C13 C14 C15 -5.8(10) . .
N4 C13 C14 C15 178.2(5) . .
C11A C13A C14 C15 14.1(9) . .
N4A C13A C14 C15 -175.7(6) . .
C12 C10 C15 C14 7.2(11) . .
N3 C10 C15 C14 177.1(7) . .
C12A C10A C15 C14 -11.2(9) . .
N3A C10A C15 C14 176.9(5) . .
C13 C14 C15 C10 -0.8(9) . .
C13A C14 C15 C10A -1.9(8) . .
N4 C17 C18 N5 6.1(11) . .
N4A C17A C18A N5 -9.9(19) . .
Zn1 O1 C19 O2 -7.4(5) . .
Zn1 O1 C19 C21 171.3(2) . .
Zn1 O3 C20 O4 3.6(4) 2_646 .
Zn1 O3 C20 C23 -177.10(18) 2_646 .
O2 C19 C21 C22 -172.4(3) . .
O1 C19 C21 C22 8.9(4) . .
O2 C19 C21 C26 8.9(5) . .
O1 C19 C21 C26 -169.8(3) . .
C26 C21 C22 C23 -1.5(4) . .
C19 C21 C22 C23 179.7(3) . .
C21 C22 C23 C24 2.2(4) . .
C21 C22 C23 C20 -178.7(3) . .
O4 C20 C23 C22 161.3(3) . .
O3 C20 C23 C22 -18.0(4) . .
O4 C20 C23 C24 -19.7(4) . .
O3 C20 C23 C24 161.0(3) . .
C22 C23 C24 C25 0.1(4) . .
C20 C23 C24 C25 -179.0(3) . .
C23 C24 C25 C26 -2.9(4) . .
C23 C24 C25 C27 174.2(3) . .
C24 C25 C26 C21 3.7(5) . .
C27 C25 C26 C21 -173.6(3) . .
C22 C21 C26 C25 -1.5(5) . .
C19 C21 C26 C25 177.2(3) . .
C24 C25 C27 C28 -105.3(5) . .
C26 C25 C27 C28 71.8(5) . .
C24 C25 C27 C29 13.7(5) . .
C26 C25 C27 C29 -169.2(4) . .
C24 C25 C27 C30A 152.7(7) . .
C26 C25 C27 C30A -30.2(8) . .
C24 C25 C27 C30 122.7(5) . .
C26 C25 C27 C30 -60.2(6) . .
N2 C1 N1 C2 0.6(5) . .
N2 C1 N1 Zn1 -179.0(2) . .
C3 C2 N1 C1 11.6(6) . .
C3A C2 N1 C1 -15.0(7) . .
C3 C2 N1 Zn1 -168.8(4) . .
C3A C2 N1 Zn1 164.6(5) . .
N1 C1 N2 C3 -12.2(5) . .
N1 C1 N2 C3A 13.8(7) . .
N1 C1 N2 C4 177.8(3) . .
C2 C3 N2 C1 19.1(7) . .
C2 C3 N2 C4 -171.2(4) . .
C2 C3A N2 C1 -20.6(8) . .
C2 C3A N2 C4 174.7(4) . .
C9 C4 N2 C1 159.3(4) . .
C5A C4 N2 C1 -42.6(6) . .
C5 C4 N2 C1 -1.7(7) . .
C9 C4 N2 C3 -8.1(7) . .
C5 C4 N2 C3 -169.1(7) . .
C9 C4 N2 C3A -39.1(8) . .
C5A C4 N2 C3A 119.0(8) . .
C6 C7 N3 C10 163.3(9) . .
C8 C7 N3 C10 -12.9(15) . .
C15 C10 N3 C7 150.5(9) . .
C12 C10 N3 C7 -40.2(14) . .
C8 C7A N3A C10A 10.0(14) . .
C6A C7A N3A C10A -175.4(8) . .
C15 C10A N3A C7A -155.7(8) . .
C12A C10A N3A C7A 32.8(12) . .
C18 C17 N4 C16 -6.5(10) . .
C18 C17 N4 C13 175.0(8) . .
N5 C16 N4 C17 4.8(7) . .
N5 C16 N4 C13 -176.7(6) . .
C14 C13 N4 C17 34.7(12) . .
C11 C13 N4 C17 -141.4(9) . .
C14 C13 N4 C16 -143.5(7) . .
C11 C13 N4 C16 40.4(10) . .
N5 C16 N4A C17A -5.2(10) . .
N5 C16 N4A C13A -172.2(7) . .
C18A C17A N4A C16 9.2(16) . .
C18A C17A N4A C13A 175.2(12) . .
C14 C13A N4A C16 132.8(8) . .
C11A C13A N4A C16 -57.0(11) . .
C14 C13A N4A C17A -31.2(15) . .
C11A C13A N4A C17A 139.0(12) . .
C17A C18A N5 C16 6.8(16) . .
C17A C18A N5 Zn1 171.2(10) . 1_645
N4A C16 N5 C18A -0.9(11) . .
N4 C16 N5 C18 -1.1(7) . .
N4A C16 N5 Zn1 -166.3(5) . 1_645
N4 C16 N5 Zn1 159.1(4) . 1_645
C17 C18 N5 C16 -3.1(10) . .
C17 C18 N5 Zn1 -161.4(6) . 1_645
