#------------------------------------------------------------------------------
#$Date: 2021-05-08 07:11:16 +0300 (Sat, 08 May 2021) $
#$Revision: 265055 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/27/7242794.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_7242794
loop_
_publ_author_name
'Ni, Jian-Ling'
'Liang, Yu'
'Shao, Juan-Juan'
'Li, Jun-Feng'
'Zhou, Ze-Yu'
'Wang, Fang-Ming'
'Chen, Li-Zhuang'
_publ_section_title
;
 Selective fluorescent sensing of LMOFs constructed from
 tri(4-pyridylphenyl)amine ligand
;
_journal_issue                   28
_journal_name_full               'RSC Advances'
_journal_page_first              16989
_journal_page_last               16995
_journal_paper_doi               10.1039/D1RA00726B
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C44 H29 N4 O4 Zn'
_chemical_formula_weight         743.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-07-18 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.011(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.366(2)
_cell_length_b                   24.779(4)
_cell_length_c                   11.2288(19)
_cell_measurement_reflns_used    2945
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      43.813
_cell_measurement_theta_min      4.886
_cell_volume                     3997.2(11)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16826
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         0.822
_exptl_absorpt_coefficient_mu    0.660
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_refine_diff_density_max         1.530
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6961
_refine_ls_number_restraints     456
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0949
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1731P)²+12.9129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2634
_refine_ls_wR_factor_ref         0.3028
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4453
_reflns_number_total             6961
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra00726b2.cif
_cod_data_source_block           11_sq_sq
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7242794
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
C1 C 0.3433(5) 0.3662(3) -0.4111(7) 0.0442(16) Uani 1 1 d . U . . .
H1 H 0.335282 0.328560 -0.393457 0.053 Uiso 1 1 d R U . . .
C2 C 0.2784(5) 0.3914(3) -0.4807(7) 0.0434(16) Uani 1 1 d . U . . .
H2 H 0.227692 0.371091 -0.513682 0.052 Uiso 1 1 d R U . . .
C3 C 0.2854(5) 0.4471(3) -0.5046(6) 0.0364(13) Uani 1 1 d . U . . .
C4 C 0.3635(5) 0.4729(3) -0.4595(6) 0.0373(14) Uani 1 1 d . U . . .
H4 H 0.373345 0.510479 -0.475581 0.045 Uiso 1 1 d R U . . .
C5 C 0.4272(5) 0.4446(3) -0.3917(6) 0.0382(14) Uani 1 1 d . U . . .
H5 H 0.481158 0.463283 -0.362867 0.046 Uiso 1 1 d R U . . .
C6 C 0.2135(5) 0.4758(3) -0.5720(6) 0.0341(13) Uani 1 1 d . U . . .
C7 C 0.1203(5) 0.4598(3) -0.5648(6) 0.0379(14) Uani 1 1 d . U . . .
H7 H 0.104637 0.428688 -0.518001 0.045 Uiso 1 1 d R U . . .
C8 C 0.0517(5) 0.4868(3) -0.6233(6) 0.0376(14) Uani 1 1 d . U . . .
H8 H -0.011637 0.474706 -0.617170 0.045 Uiso 1 1 d R U . . .
C9 C 0.0734(5) 0.5317(3) -0.6943(6) 0.0372(14) Uani 1 1 d . U . . .
C10 C 0.1649(5) 0.5483(3) -0.7014(7) 0.0408(15) Uani 1 1 d . U . . .
H10 H 0.180886 0.579027 -0.749385 0.049 Uiso 1 1 d R U . . .
C11 C 0.2335(5) 0.5207(3) -0.6420(6) 0.0364(14) Uani 1 1 d . U . . .
H11 H 0.296989 0.532489 -0.648510 0.044 Uiso 1 1 d R U . . .
C12 C 0.000000 0.6178(4) -0.750000 0.042(2) Uani 1 2 d S TU P . .
C13 C -0.0361(6) 0.6469(3) -0.8467(7) 0.0500(18) Uani 1 1 d . U . . .
H13 H -0.058729 0.627434 -0.914668 0.060 Uiso 1 1 d R U . . .
C14 C -0.0371(6) 0.7021(3) -0.8451(8) 0.0538(19) Uani 1 1 d . U . . .
H14 H -0.063548 0.721362 -0.911146 0.065 Uiso 1 1 d R U . . .
C15 C 0.000000 0.7314(5) -0.750000 0.052(2) Uani 1 2 d S TU P . .
C16 C 0.000000 0.7917(5) -0.750000 0.061(3) Uani 1 2 d S TU P . .
C17 C -0.0103(8) 0.8213(4) -0.8535(10) 0.080(2) Uani 1 1 d . U . . .
H17 H -0.015493 0.803276 -0.928774 0.096 Uiso 1 1 d R U . . .
C18 C -0.0118(8) 0.8776(4) -0.8473(11) 0.085(3) Uani 1 1 d . U . . .
H18 H -0.024859 0.896998 -0.919367 0.102 Uiso 1 1 d R U . . .
C19 C 0.3653(5) 0.3257(3) -0.1064(7) 0.0449(17) Uani 1 1 d D U . . .
C20 C 0.2939(5) 0.2942(3) -0.0325(7) 0.0465(16) Uani 1 1 d D U . . .
C21 C 0.2906(6) 0.2402(3) -0.0518(8) 0.0537(19) Uani 1 1 d . U . . .
H21 H 0.330758 0.224945 -0.111308 0.064 Uiso 1 1 d R U . . .
C22 C 0.2312(6) 0.2054(3) 0.0155(7) 0.0522(18) Uani 1 1 d . U . . .
H22 H 0.228905 0.167534 -0.001914 0.063 Uiso 1 1 d R U . . .
C23 C 0.1762(5) 0.2259(3) 0.1035(6) 0.0383(14) Uani 1 1 d . U . . .
C24 C 0.1771(4) 0.2829(3) 0.1237(6) 0.0379(14) Uani 1 1 d . U . . .
C25 C 0.2343(5) 0.3172(3) 0.0538(7) 0.0392(14) Uani 1 1 d . U . . .
C26 C 0.1197(6) 0.3074(3) 0.2089(8) 0.0530(18) Uani 1 1 d . U . . .
H26 H 0.080418 0.284907 0.257152 0.064 Uiso 1 1 d R U . . .
C27 C 0.1181(6) 0.3613(4) 0.2263(9) 0.064(2) Uani 1 1 d . U . . .
H27 H 0.078379 0.376286 0.286581 0.077 Uiso 1 1 d R U . . .
C28 C 0.1725(6) 0.3952(3) 0.1585(7) 0.0525(18) Uani 1 1 d . U . . .
H28 H 0.170463 0.433522 0.171507 0.063 Uiso 1 1 d R U . . .
C29 C 0.2275(5) 0.3753(3) 0.0752(7) 0.0402(15) Uani 1 1 d . U . . .
H29 H 0.264123 0.399413 0.027504 0.048 Uiso 1 1 d R U . . .
C30 C 0.1181(5) 0.1875(3) 0.1775(7) 0.0405(16) Uani 1 1 d . U . . .
C31 C 0.1521(8) 0.0933(5) 0.4176(11) 0.090(3) Uani 1 1 d . U . . .
H31 H 0.150153 0.131956 0.420682 0.108 Uiso 1 1 d R U . . .
C32 C 0.2176(8) 0.0677(4) 0.4861(11) 0.087(3) Uani 1 1 d . U . . .
H32 H 0.261595 0.088472 0.531162 0.104 Uiso 1 1 d R U . . .
C33 C 0.2226(6) 0.0129(3) 0.4862(8) 0.0557(18) Uani 1 1 d . U . . .
C34 C 0.1605(9) -0.0102(5) 0.4207(12) 0.100(3) Uani 1 1 d . U . . .
H34 H 0.156038 -0.048883 0.423377 0.120 Uiso 1 1 d R U . . .
C35 C 0.0977(9) 0.0174(5) 0.3509(11) 0.093(3) Uani 1 1 d . U . . .
H35 H 0.055354 -0.003753 0.304077 0.111 Uiso 1 1 d R U . . .
C36 C 0.2931(6) -0.0156(3) 0.5557(8) 0.0559(17) Uani 1 1 d . U . . .
C37A C 0.3297(14) 0.0076(8) 0.6549(17) 0.065(3) Uani 0.5 1 d . U P A 1
H37A H 0.305226 0.041296 0.683018 0.078 Uiso 0.5 1 d R U P A 1
C38A C 0.3929(14) -0.0212(8) 0.7240(18) 0.066(3) Uani 0.5 1 d . U P A 1
H38A H 0.418561 -0.003935 0.793115 0.079 Uiso 0.5 1 d R U P A 1
C37B C 0.3812(12) 0.0021(7) 0.5692(16) 0.057(3) Uani 0.5 1 d . U P A 2
H37B H 0.396935 0.036611 0.536102 0.069 Uiso 0.5 1 d R U P A 2
C38B C 0.4466(13) -0.0256(7) 0.6342(16) 0.059(3) Uani 0.5 1 d . U P A 2
H38B H 0.509417 -0.012385 0.633153 0.071 Uiso 0.5 1 d R U P A 2
C39 C 0.4313(6) -0.0706(3) 0.6858(8) 0.0544(17) Uani 1 1 d . U . . .
C40A C 0.4076(11) -0.0863(7) 0.5700(15) 0.052(3) Uani 0.5 1 d . U P A 1
H40A H 0.438086 -0.117221 0.536588 0.062 Uiso 0.5 1 d R U P A 1
C41A C 0.3413(11) -0.0607(6) 0.5051(15) 0.051(3) Uani 0.5 1 d . U P A 1
H41A H 0.326695 -0.072244 0.425662 0.061 Uiso 0.5 1 d R U P A 1
C40B C 0.3424(12) -0.0924(7) 0.6822(16) 0.057(3) Uani 0.5 1 d . U P A 2
H40B H 0.328194 -0.125012 0.724524 0.068 Uiso 0.5 1 d R U P A 2
C41B C 0.2733(12) -0.0649(7) 0.6192(15) 0.055(3) Uani 0.5 1 d . U P A 2
H41B H 0.210822 -0.078572 0.619184 0.066 Uiso 0.5 1 d R U P A 2
C42 C 0.500000 -0.1557(5) 0.750000 0.055(2) Uani 1 2 d S TU P . .
C43B C 0.4194(13) -0.1824(7) 0.7622(17) 0.059(3) Uani 0.5 1 d . U P A 2
H43B H 0.362653 -0.162703 0.774320 0.071 Uiso 0.5 1 d R U P A 2
C44B C 0.4215(12) -0.2386(7) 0.7589(16) 0.055(3) Uani 0.5 1 d . U P A 2
H44B H 0.362840 -0.256775 0.767216 0.067 Uiso 0.5 1 d R U P A 2
C45 C 0.500000 -0.2690(4) 0.750000 0.046(2) Uani 1 2 d S TU P . .
C46 C 0.500000 -0.3321(3) 0.750000 0.040(2) Uani 1 2 d S TU P A .
C47 C 0.429740 -0.3560(3) 0.750620 0.057(2) Uani 1 1 d R U . . .
H47 H 0.373040 -0.335560 0.752520 0.069 Uiso 1 1 d R U . A .
C48 C 0.4224(6) -0.4138(3) 0.7512(7) 0.0520(18) Uani 1 1 d . U . . .
H48 H 0.362807 -0.431372 0.749023 0.062 Uiso 1 1 d R U . . .
N1 N 0.4179(4) 0.3919(2) -0.3659(5) 0.0386(13) Uani 1 1 d . U . . .
N2 N 0.000000 0.5605(3) -0.750000 0.0441(19) Uani 1 2 d S TU P . .
N3 N 0.000000 0.9054(5) -0.750000 0.097(5) Uani 1 2 d S TU P . .
N4 N 0.0873(5) 0.0682(3) 0.3489(6) 0.0520(16) Uani 1 1 d . U . . .
N5 N 0.500000 -0.0981(4) 0.750000 0.065(3) Uani 1 2 d S TU P A .
N6 N 0.500000 -0.4427(4) 0.750000 0.0438(19) Uani 1 2 d S TU P . .
O1 O 0.3687(4) 0.3760(2) -0.1016(6) 0.0695(19) Uani 1 1 d . . . . .
O2 O 0.4161(4) 0.2990(2) -0.1705(5) 0.0531(14) Uani 1 1 d . . . . .
O3 O 0.0817(3) 0.14817(19) 0.1261(5) 0.0463(13) Uani 1 1 d . . . . .
O4 O 0.1103(4) 0.1959(2) 0.2862(5) 0.0551(15) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 0.35081(4) -0.250000 0.0342(4) Uani 1 2 d S T P . .
Zn2 Zn 0.000000 0.11568(4) 0.250000 0.0356(4) Uani 1 2 d S T P . .
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
N1 C1 C2 122.9(7) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 120.5(7) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 116.0(7) . . ?
C4 C3 C6 122.4(6) . . ?
C2 C3 C6 121.5(6) . . ?
C5 C4 C3 120.2(6) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 119.8 . . ?
N1 C5 C4 123.1(7) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C11 C6 C7 117.2(7) . . ?
C11 C6 C3 122.2(6) . . ?
C7 C6 C3 120.5(6) . . ?
C8 C7 C6 121.7(6) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 120.2(7) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 118.7(7) . . ?
C10 C9 N2 122.2(6) . . ?
C8 C9 N2 119.0(6) . . ?
C11 C10 C9 120.5(7) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C6 121.6(7) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 118.9 . . ?
C13 C12 C13 118.1(10) 2_553 . ?
C13 C12 N2 120.9(5) 2_553 . ?
C13 C12 N2 120.9(5) . . ?
C14 C13 C12 120.5(8) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 121.8(8) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C14 117.3(11) . 2_553 ?
C14 C15 C16 121.3(5) . . ?
C14 C15 C16 121.3(5) 2_553 . ?
C17 C16 C17 115.8(13) . 2_553 ?
C17 C16 C15 122.1(6) . . ?
C17 C16 C15 122.1(6) 2_553 . ?
C16 C17 C18 119.4(11) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.6 . . ?
N3 C18 C17 124.6(11) . . ?
N3 C18 H18 117.9 . . ?
C17 C18 H18 117.4 . . ?
O2 C19 O1 122.9(7) . . ?
O2 C19 C20 116.3(6) . . ?
O1 C19 C20 120.8(6) . . ?
C21 C20 C25 119.1(7) . . ?
C21 C20 C19 116.1(7) . . ?
C25 C20 C19 124.8(7) . . ?
C20 C21 C22 122.0(7) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 120.4(7) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 118.4(7) . . ?
C22 C23 C30 119.0(7) . . ?
C24 C23 C30 122.5(6) . . ?
C26 C24 C25 117.4(7) . . ?
C26 C24 C23 122.0(6) . . ?
C25 C24 C23 120.6(6) . . ?
C20 C25 C24 119.3(7) . . ?
C20 C25 C29 123.3(6) . . ?
C24 C25 C29 117.4(6) . . ?
C27 C26 C24 122.4(8) . . ?
C27 C26 H26 118.8 . . ?
C24 C26 H26 118.7 . . ?
C26 C27 C28 121.0(8) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 120.2(8) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C25 121.6(7) . . ?
C28 C29 H29 119.4 . . ?
C25 C29 H29 119.0 . . ?
O4 C30 O3 123.2(7) . . ?
O4 C30 C23 118.9(7) . . ?
O3 C30 C23 117.9(7) . . ?
N4 C31 C32 125.2(10) . . ?
N4 C31 H31 117.2 . . ?
C32 C31 H31 117.5 . . ?
C33 C32 C31 119.9(11) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 114.0(10) . . ?
C34 C33 C36 124.6(9) . . ?
C32 C33 C36 121.4(9) . . ?
C33 C34 C35 123.7(11) . . ?
C33 C34 H34 118.2 . . ?
C35 C34 H34 118.0 . . ?
N4 C35 C34 125.5(11) . . ?
N4 C35 H35 117.4 . . ?
C34 C35 H35 117.0 . . ?
C37A C36 C41A 117.9(12) . . ?
C37B C36 C41B 113.9(12) . . ?
C37B C36 C33 123.6(10) . . ?
C37A C36 C33 120.0(10) . . ?
C41A C36 C33 120.1(10) . . ?
C41B C36 C33 122.5(10) . . ?
C36 C37A C38A 119.5(16) . . ?
C36 C37A H37A 119.8 . . ?
C38A C37A H37A 120.1 . . ?
C37A C38A C39 122.1(17) . . ?
C37A C38A H38A 118.3 . . ?
C39 C38A H38A 118.8 . . ?
C36 C37B C38B 122.7(16) . . ?
C36 C37B H37B 117.8 . . ?
C38B C37B H37B 119.3 . . ?
C39 C38B C37B 124.0(16) . . ?
C39 C38B H38B 117.8 . . ?
C37B C38B H38B 117.8 . . ?
C38B C39 C40B 119.1(12) . . ?
C38B C39 N5 122.6(11) . . ?
C40B C39 N5 118.3(10) . . ?
N5 C39 C40A 121.0(10) . . ?
N5 C39 C38A 122.9(10) . . ?
C40A C39 C38A 115.4(12) . . ?
C41A C40A C39 122.7(15) . . ?
C41A C40A H40A 118.9 . . ?
C39 C40A H40A 118.3 . . ?
C40A C41A C36 119.4(15) . . ?
C40A C41A H41A 120.9 . . ?
C36 C41A H41A 119.7 . . ?
C39 C40B C41B 118.6(15) . . ?
C39 C40B H40B 120.6 . . ?
C41B C40B H40B 120.8 . . ?
C40B C41B C36 121.6(15) . . ?
C40B C41B H41B 119.5 . . ?
C36 C41B H41B 118.9 . . ?
C43B C42 N5 119.6(9) . . ?
C43B C42 N5 119.6(9) 2_656 . ?
C42 C43B C44B 118.2(16) . . ?
C42 C43B H43B 119.7 . . ?
C44B C43B H43B 122.1 . . ?
C45 C44B C43B 125.0(16) . . ?
C45 C44B H44B 118.4 . . ?
C43B C44B H44B 116.6 . . ?
C44B C45 C46 123.6(8) . . ?
C44B C45 C46 123.6(8) 2_656 . ?
C47 C46 C47 119.2 . 2_656 ?
C47 C46 C45 120.422(6) . . ?
C47 C46 C45 120.426(5) 2_656 . ?
C46 C47 C48 124.6(3) . . ?
C46 C47 C47 30.4 . 2_656 ?
C48 C47 C47 94.2(3) . 2_656 ?
C46 C47 H47 117.7 . . ?
C48 C47 H47 117.7 . . ?
C47 C47 H47 148.1 2_656 . ?
N6 C48 C47 118.5(7) . . ?
N6 C48 H48 120.4 . . ?
C47 C48 H48 121.1 . . ?
C5 N1 C1 117.2(6) . . ?
C5 N1 Zn1 124.6(5) . 2_654 ?
C1 N1 Zn1 117.9(5) . 2_654 ?
C5 N1 Zn1 124.6(5) . . ?
C1 N1 Zn1 117.9(5) . . ?
Zn1 N1 Zn1 0.00(5) 2_654 . ?
C9 N2 C9 119.6(8) . 2_553 ?
C9 N2 C12 120.2(4) . . ?
C9 N2 C12 120.2(4) 2_553 . ?
C18 N3 C18 116.2(13) 2_553 . ?
C35 N4 C31 111.3(9) . . ?
C35 N4 Zn2 130.7(7) . . ?
C31 N4 Zn2 117.7(6) . . ?
C39 N5 C39 121.7(10) . 2_656 ?
C39 N5 C42 119.2(5) . . ?
C39 N5 C42 119.2(5) 2_656 . ?
C48 N6 C48 114.6(9) 2_656 . ?
C19 O2 Zn1 106.2(5) . 2_654 ?
C19 O2 Zn1 106.2(5) . . ?
Zn1 O2 Zn1 0.00(5) 2_654 . ?
C30 O3 Zn2 103.9(5) . . ?
Zn1 Zn1 O2 0(10) 2_654 . ?
Zn1 Zn1 O2 0(10) 2_654 2_654 ?
O2 Zn1 O2 98.8(3) . 2_654 ?
Zn1 Zn1 N1 0(10) 2_654 2_654 ?
O2 Zn1 N1 113.0(2) . 2_654 ?
O2 Zn1 N1 105.2(2) 2_654 2_654 ?
Zn1 Zn1 N1 0(10) 2_654 . ?
O2 Zn1 N1 105.2(2) . . ?
O2 Zn1 N1 113.0(2) 2_654 . ?
N1 Zn1 N1 119.8(3) 2_654 . ?
Zn1 Zn1 C19 0(10) 2_654 2_654 ?
O2 Zn1 C19 125.5(2) . 2_654 ?
O2 Zn1 C19 26.9(2) 2_654 2_654 ?
N1 Zn1 C19 94.9(2) 2_654 2_654 ?
N1 Zn1 C19 98.9(2) . 2_654 ?
O3 Zn2 O3 132.3(3) . 2 ?
O3 Zn2 N4 104.5(2) . . ?
O3 Zn2 N4 102.4(2) 2 . ?
O3 Zn2 N4 102.4(2) . 2 ?
O3 Zn2 N4 104.5(2) 2 2 ?
N4 Zn2 N4 109.9(4) . 2 ?
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
C1 N1 1.347(9) . ?
C1 C2 1.366(11) . ?
C1 H1 0.9599 . ?
C2 C3 1.411(10) . ?
C2 H2 0.9595 . ?
C3 C4 1.386(10) . ?
C3 C6 1.465(10) . ?
C4 C5 1.381(10) . ?
C4 H4 0.9599 . ?
C5 N1 1.344(9) . ?
C5 H5 0.9596 . ?
C6 C11 1.392(9) . ?
C6 C7 1.398(9) . ?
C7 C8 1.361(10) . ?
C7 H7 0.9595 . ?
C8 C9 1.404(10) . ?
C8 H8 0.9601 . ?
C9 C10 1.380(10) . ?
C9 N2 1.418(8) . ?
C10 C11 1.373(10) . ?
C10 H10 0.9601 . ?
C11 H11 0.9601 . ?
C12 C13 1.403(9) 2_553 ?
C12 C13 1.403(9) . ?
C12 N2 1.419(13) . ?
C13 C14 1.368(11) . ?
C13 H13 0.9595 . ?
C14 C15 1.397(10) . ?
C14 H14 0.9600 . ?
C15 C16 1.492(17) . ?
C16 C17 1.383(12) . ?
C16 C17 1.383(12) 2_553 ?
C17 C18 1.397(14) . ?
C17 H17 0.9596 . ?
C18 N3 1.302(12) . ?
C18 H18 0.9596 . ?
C19 O2 1.222(8) . ?
C19 O1 1.249(9) . ?
C19 C20 1.533(9) . ?
C20 C21 1.357(11) . ?
C20 C25 1.413(10) . ?
C21 C22 1.428(11) . ?
C21 H21 0.9600 . ?
C22 C23 1.362(10) . ?
C22 H22 0.9601 . ?
C23 C24 1.432(10) . ?
C23 C30 1.514(10) . ?
C24 C26 1.402(10) . ?
C24 C25 1.418(9) . ?
C25 C29 1.464(10) . ?
C26 C27 1.350(12) . ?
C26 H26 0.9599 . ?
C27 C28 1.378(12) . ?
C27 H27 0.9601 . ?
C28 C29 1.320(11) . ?
C28 H28 0.9602 . ?
C29 H29 0.9599 . ?
C30 O4 1.243(9) . ?
C30 O3 1.248(9) . ?
C31 N4 1.359(13) . ?
C31 C32 1.371(14) . ?
C31 H31 0.9597 . ?
C32 C33 1.358(13) . ?
C32 H32 0.9597 . ?
C33 C34 1.290(14) . ?
C33 C36 1.461(12) . ?
C34 C35 1.379(15) . ?
C34 H34 0.9601 . ?
C35 N4 1.267(12) . ?
C35 H35 0.9599 . ?
C36 C37B 1.349(19) . ?
C36 C37A 1.36(2) . ?
C36 C41A 1.431(18) . ?
C36 C41B 1.441(18) . ?
C37A C38A 1.39(3) . ?
C37A H37A 0.9599 . ?
C38A C39 1.41(2) . ?
C38A H38A 0.9598 . ?
C37B C38B 1.37(2) . ?
C37B H37B 0.9603 . ?
C38B C39 1.276(19) . ?
C38B H38B 0.9601 . ?
C39 C40B 1.387(19) . ?
C39 N5 1.400(9) . ?
C39 C40A 1.399(18) . ?
C40A C41A 1.36(2) . ?
C40A H40A 0.9602 . ?
C41A H41A 0.9602 . ?
C40B C41B 1.40(2) . ?
C40B H40B 0.9597 . ?
C41B H41B 0.9596 . ?
C42 C43B 1.341(18) . ?
C42 C43B 1.341(18) 2_656 ?
C42 N5 1.426(15) . ?
C43B C44B 1.39(2) . ?
C43B H43B 0.9600 . ?
C44B C45 1.360(17) . ?
C44B H44B 0.9601 . ?
C45 C46 1.565(12) . ?
C46 C47 1.1705 . ?
C46 C47 1.1706 2_656 ?
C47 C48 1.436(10) . ?
C47 C47 2.0187 2_656 ?
C47 H47 0.9599 . ?
C48 N6 1.325(9) . ?
C48 H48 0.9603 . ?
N1 Zn1 2.029(6) 2_654 ?
N1 Zn1 2.029(6) . ?
N4 Zn2 2.047(7) . ?
O2 Zn1 1.974(5) 2_654 ?
O2 Zn1 1.974(5) . ?
O3 Zn2 1.990(5) . ?
Zn1 Zn1 0.0000 2_654 ?
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
C31 H31 O4 0.96 2.26 3.002(13) 133.1 .
C5 H5 N6 0.96 2.67 3.380(10) 131.7 1_564
C35 H35 N3 0.96 2.46 3.310(15) 147.1 1_546
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
N1 C1 C2 C3 -2.5(12) . . . . ?
C1 C2 C3 C4 3.6(10) . . . . ?
C1 C2 C3 C6 -175.8(7) . . . . ?
C2 C3 C4 C5 -2.4(10) . . . . ?
C6 C3 C4 C5 177.0(6) . . . . ?
C3 C4 C5 N1 0.0(11) . . . . ?
C4 C3 C6 C11 30.5(10) . . . . ?
C2 C3 C6 C11 -150.2(7) . . . . ?
C4 C3 C6 C7 -147.3(7) . . . . ?
C2 C3 C6 C7 32.1(10) . . . . ?
C11 C6 C7 C8 -0.1(10) . . . . ?
C3 C6 C7 C8 177.8(7) . . . . ?
C6 C7 C8 C9 0.6(11) . . . . ?
C7 C8 C9 C10 -1.2(10) . . . . ?
C7 C8 C9 N2 -177.3(6) . . . . ?
C8 C9 C10 C11 1.3(10) . . . . ?
N2 C9 C10 C11 177.2(6) . . . . ?
C9 C10 C11 C6 -0.8(11) . . . . ?
C7 C6 C11 C10 0.2(10) . . . . ?
C3 C6 C11 C10 -177.6(6) . . . . ?
C13 C12 C13 C14 -1.0(6) 2_553 . . . ?
N2 C12 C13 C14 179.0(6) . . . . ?
C12 C13 C14 C15 2.1(12) . . . . ?
C13 C14 C15 C14 -1.0(6) . . . 2_553 ?
C13 C14 C15 C16 179.0(6) . . . . ?
C14 C15 C16 C17 -19.3(7) . . . . ?
C14 C15 C16 C17 160.7(7) 2_553 . . . ?
C14 C15 C16 C17 160.7(7) . . . 2_553 ?
C14 C15 C16 C17 -19.3(7) 2_553 . . 2_553 ?
C17 C16 C17 C18 -1.4(8) 2_553 . . . ?
C15 C16 C17 C18 178.6(8) . . . . ?
C16 C17 C18 N3 3.2(17) . . . . ?
O2 C19 C20 C21 -4.1(11) . . . . ?
O1 C19 C20 C21 174.5(8) . . . . ?
O2 C19 C20 C25 174.5(7) . . . . ?
O1 C19 C20 C25 -6.9(13) . . . . ?
C25 C20 C21 C22 -2.3(13) . . . . ?
C19 C20 C21 C22 176.4(8) . . . . ?
C20 C21 C22 C23 -0.9(13) . . . . ?
C21 C22 C23 C24 2.2(12) . . . . ?
C21 C22 C23 C30 -176.7(7) . . . . ?
C22 C23 C24 C26 177.2(8) . . . . ?
C30 C23 C24 C26 -4.1(11) . . . . ?
C22 C23 C24 C25 -0.2(10) . . . . ?
C30 C23 C24 C25 178.6(7) . . . . ?
C21 C20 C25 C24 4.2(11) . . . . ?
C19 C20 C25 C24 -174.4(7) . . . . ?
C21 C20 C25 C29 -175.4(8) . . . . ?
C19 C20 C25 C29 6.1(12) . . . . ?
C26 C24 C25 C20 179.5(7) . . . . ?
C23 C24 C25 C20 -3.0(11) . . . . ?
C26 C24 C25 C29 -0.9(10) . . . . ?
C23 C24 C25 C29 176.6(6) . . . . ?
C25 C24 C26 C27 -0.6(12) . . . . ?
C23 C24 C26 C27 -178.1(8) . . . . ?
C24 C26 C27 C28 1.2(15) . . . . ?
C26 C27 C28 C29 -0.2(14) . . . . ?
C27 C28 C29 C25 -1.4(12) . . . . ?
C20 C25 C29 C28 -178.5(8) . . . . ?
C24 C25 C29 C28 1.9(11) . . . . ?
C22 C23 C30 O4 140.7(8) . . . . ?
C24 C23 C30 O4 -38.0(10) . . . . ?
C22 C23 C30 O3 -38.1(10) . . . . ?
C24 C23 C30 O3 143.2(7) . . . . ?
N4 C31 C32 C33 2(2) . . . . ?
C31 C32 C33 C34 -1.6(17) . . . . ?
C31 C32 C33 C36 178.3(10) . . . . ?
C32 C33 C34 C35 3(2) . . . . ?
C36 C33 C34 C35 -176.5(12) . . . . ?
C33 C34 C35 N4 -6(2) . . . . ?
C34 C33 C36 C37B 142.3(15) . . . . ?
C32 C33 C36 C37B -37.6(17) . . . . ?
C34 C33 C36 C37A -153.7(15) . . . . ?
C32 C33 C36 C37A 26.4(17) . . . . ?
C34 C33 C36 C41A 42.7(17) . . . . ?
C32 C33 C36 C41A -137.3(12) . . . . ?
C34 C33 C36 C41B -39.6(17) . . . . ?
C32 C33 C36 C41B 140.5(12) . . . . ?
C41A C36 C37A C38A -20(2) . . . . ?
C33 C36 C37A C38A 176.4(15) . . . . ?
C36 C37A C38A C39 10(3) . . . . ?
C41B C36 C37B C38B 2(2) . . . . ?
C33 C36 C37B C38B -179.6(14) . . . . ?
C36 C37B C38B C39 1(3) . . . . ?
C37B C38B C39 C40B -3(3) . . . . ?
C37B C38B C39 N5 179.0(14) . . . . ?
C37A C38A C39 N5 175.2(15) . . . . ?
C37A C38A C39 C40A 5(2) . . . . ?
N5 C39 C40A C41A 179.8(13) . . . . ?
C38A C39 C40A C41A -10(2) . . . . ?
C39 C40A C41A C36 0(2) . . . . ?
C37A C36 C41A C40A 15(2) . . . . ?
C33 C36 C41A C40A 178.9(12) . . . . ?
C38B C39 C40B C41B 2(2) . . . . ?
N5 C39 C40B C41B 179.4(13) . . . . ?
C39 C40B C41B C36 2(2) . . . . ?
C37B C36 C41B C40B -4(2) . . . . ?
C33 C36 C41B C40B 178.1(13) . . . . ?
C43B C42 C43B C44B -1.5(12) 2_656 . . . ?
N5 C42 C43B C44B 178.5(12) . . . . ?
C42 C43B C44B C45 3(3) . . . . ?
C43B C44B C45 C44B -1.7(13) . . . 2_656 ?
C43B C44B C45 C46 178.3(13) . . . . ?
C44B C45 C46 C47 4.7(9) . . . . ?
C44B C45 C46 C47 -175.3(9) 2_656 . . . ?
C44B C45 C46 C47 -175.3(9) . . . 2_656 ?
C44B C45 C46 C47 4.7(9) 2_656 . . 2_656 ?
C47 C46 C47 C48 0.3(4) 2_656 . . . ?
C45 C46 C47 C48 -179.7(4) . . . . ?
C45 C46 C47 C47 180.001(1) . . . 2_656 ?
C46 C47 C48 N6 -0.6(8) . . . . ?
C47 C47 C48 N6 -0.4(6) 2_656 . . . ?
C4 C5 N1 C1 1.2(10) . . . . ?
C4 C5 N1 Zn1 -171.8(5) . . . 2_654 ?
C4 C5 N1 Zn1 -171.8(5) . . . . ?
C2 C1 N1 C5 0.0(11) . . . . ?
C2 C1 N1 Zn1 173.5(6) . . . 2_654 ?
C2 C1 N1 Zn1 173.5(6) . . . . ?
C10 C9 N2 C9 140.7(7) . . . 2_553 ?
C8 C9 N2 C9 -43.4(5) . . . 2_553 ?
C10 C9 N2 C12 -39.3(7) . . . . ?
C8 C9 N2 C12 136.6(5) . . . . ?
C13 C12 N2 C9 -33.8(5) 2_553 . . . ?
C13 C12 N2 C9 146.3(5) . . . . ?
C13 C12 N2 C9 146.2(5) 2_553 . . 2_553 ?
C13 C12 N2 C9 -33.7(5) . . . 2_553 ?
C17 C18 N3 C18 -1.6(9) . . . 2_553 ?
C34 C35 N4 C31 5.3(18) . . . . ?
C34 C35 N4 Zn2 178.9(10) . . . . ?
C32 C31 N4 C35 -3.4(17) . . . . ?
C32 C31 N4 Zn2 -177.9(10) . . . . ?
C38B C39 N5 C39 33.8(12) . . . 2_656 ?
C40B C39 N5 C39 -143.8(12) . . . 2_656 ?
C40A C39 N5 C39 134.9(11) . . . 2_656 ?
C38A C39 N5 C39 -34.6(11) . . . 2_656 ?
C38B C39 N5 C42 -146.2(12) . . . . ?
C40B C39 N5 C42 36.1(12) . . . . ?
C40A C39 N5 C42 -45.1(11) . . . . ?
C38A C39 N5 C42 145.4(11) . . . . ?
C43B C42 N5 C39 -42.9(10) . . . . ?
C43B C42 N5 C39 137.1(10) 2_656 . . . ?
C43B C42 N5 C39 137.1(10) . . . 2_656 ?
C43B C42 N5 C39 -42.9(10) 2_656 . . 2_656 ?
C47 C48 N6 C48 0.2(3) . . . 2_656 ?
O1 C19 O2 Zn1 2.4(10) . . . 2_654 ?
C20 C19 O2 Zn1 -179.1(5) . . . 2_654 ?
O1 C19 O2 Zn1 2.4(10) . . . . ?
C20 C19 O2 Zn1 -179.1(5) . . . . ?
O4 C30 O3 Zn2 8.7(8) . . . . ?
C23 C30 O3 Zn2 -172.6(5) . . . . ?
