#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:25:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180428 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/97/7209759.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_7209759
loop_
_publ_author_name
'Wang, Wei'
'Kan, Wei-Qiu'
'Yang, Jin'
'Ma, Jian-Fang'
_publ_section_title
;
 A series of coordination polymers assembled from d10 metals and a new
 multidentate N-donor ligand: syntheses, structures, and photoluminescent
 properties
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3824
_journal_paper_doi               10.1039/c3ce40119g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C84 H64 N18 O19 Zn2'
_chemical_formula_sum            'C84 H64 N18 O19 Zn2'
_chemical_formula_weight         1760.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.980(4)
_cell_angle_beta                 105.397(4)
_cell_angle_gamma                110.916(5)
_cell_formula_units_Z            1
_cell_length_a                   10.6682(6)
_cell_length_b                   13.4763(7)
_cell_length_c                   15.2036(5)
_cell_measurement_reflns_used    4152
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1232
_cell_measurement_theta_min      3.0464
_cell_volume                     1928.04(19)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12696
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.8948
_exptl_absorpt_correction_T_min  0.8480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0465P)²+0.8376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                5280
_reflns_number_total             7000
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce40119g.txt
_cod_data_source_block           compound-3
_cod_original_cell_volume        1928.04(16)
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7209759
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.46706(4) -0.20468(3) 0.25131(2) 0.04316(13) Uani 1 1 d .
C1 C -0.3829(3) 0.0531(2) 0.08026(17) 0.0378(7) Uani 1 1 d .
C2 C -0.4110(3) -0.0518(2) 0.03628(18) 0.0375(7) Uani 1 1 d .
C3 C -0.5249(3) -0.1032(2) -0.04541(18) 0.0374(7) Uani 1 1 d .
C4 C -0.2512(3) 0.1126(3) 0.16264(19) 0.0462(8) Uani 1 1 d .
H4A H -0.2408 0.1865 0.1816 0.055 Uiso 1 1 calc R
H4B H -0.2559 0.0765 0.2149 0.055 Uiso 1 1 calc R
C5 C -0.0169(3) 0.1147(2) 0.2002(2) 0.0421(7) Uani 1 1 d .
C6 C 0.0273(3) 0.1676(3) 0.2918(2) 0.0524(8) Uani 1 1 d .
H6 H -0.0208 0.2064 0.3108 0.063 Uiso 1 1 calc R
C7 C 0.1431(3) 0.1624(3) 0.3544(2) 0.0574(9) Uani 1 1 d .
H7 H 0.1732 0.1981 0.4161 0.069 Uiso 1 1 calc R
C8 C 0.2156(3) 0.1048(3) 0.3272(2) 0.0493(8) Uani 1 1 d .
H8 H 0.2929 0.1007 0.3703 0.059 Uiso 1 1 calc R
C9 C 0.1715(3) 0.0536(2) 0.23548(19) 0.0392(7) Uani 1 1 d .
C10 C 0.0558(3) 0.0586(2) 0.17109(19) 0.0396(7) Uani 1 1 d .
H10 H 0.0273 0.0247 0.1090 0.047 Uiso 1 1 calc R
C11 C 0.3150(3) -0.0577(3) 0.2596(2) 0.0506(8) Uani 1 1 d .
H11 H 0.3358 -0.0493 0.3239 0.061 Uiso 1 1 calc R
C12 C 0.2358(3) -0.0473(3) 0.1187(2) 0.0475(8) Uani 1 1 d .
H12 H 0.1899 -0.0288 0.0656 0.057 Uiso 1 1 calc R
C13 C -0.3272(3) -0.1138(3) 0.08150(19) 0.0433(7) Uani 1 1 d .
H13A H -0.2679 -0.0742 0.1441 0.052 Uiso 1 1 calc R
H13B H -0.3915 -0.1839 0.0860 0.052 Uiso 1 1 calc R
C14 C -0.1700(3) -0.1950(2) 0.05735(19) 0.0399(7) Uani 1 1 d .
C15 C -0.1350(3) -0.2126(3) 0.1476(2) 0.0490(8) Uani 1 1 d .
H15 H -0.1636 -0.1830 0.1923 0.059 Uiso 1 1 calc R
C16 C -0.0568(4) -0.2749(3) 0.1701(2) 0.0581(9) Uani 1 1 d .
H16 H -0.0317 -0.2858 0.2308 0.070 Uiso 1 1 calc R
C17 C -0.0155(3) -0.3209(3) 0.1048(2) 0.0552(9) Uani 1 1 d .
H17 H 0.0373 -0.3624 0.1209 0.066 Uiso 1 1 calc R
C18 C -0.0538(3) -0.3044(3) 0.0150(2) 0.0473(8) Uani 1 1 d .
C19 C -0.1304(3) -0.2416(2) -0.0093(2) 0.0437(7) Uani 1 1 d .
H19 H -0.1551 -0.2308 -0.0700 0.052 Uiso 1 1 calc R
C20 C 0.1149(4) -0.3482(3) -0.0511(3) 0.0725(11) Uani 1 1 d .
H20 H 0.1944 -0.3163 0.0016 0.087 Uiso 1 1 calc R
C21 C -0.0921(5) -0.4042(4) -0.1421(3) 0.1024(17) Uani 1 1 d .
H21 H -0.1883 -0.4202 -0.1665 0.123 Uiso 1 1 calc R
C22 C -0.5431(3) -0.2086(2) -0.10091(18) 0.0417(7) Uani 1 1 d .
H22A H -0.4692 -0.2320 -0.0710 0.050 Uiso 1 1 calc R
H22B H -0.6345 -0.2651 -0.1081 0.050 Uiso 1 1 calc R
C23 C -0.5242(3) -0.2559(2) -0.2536(2) 0.0434(7) Uani 1 1 d .
C24 C -0.4675(4) -0.3318(3) -0.2326(2) 0.0534(8) Uani 1 1 d .
H24 H -0.4403 -0.3414 -0.1716 0.064 Uiso 1 1 calc R
C25 C -0.4515(4) -0.3932(3) -0.3030(2) 0.0629(10) Uani 1 1 d .
H25 H -0.4113 -0.4431 -0.2888 0.075 Uiso 1 1 calc R
C26 C -0.4941(4) -0.3819(3) -0.3943(2) 0.0586(9) Uani 1 1 d .
H26 H -0.4830 -0.4234 -0.4415 0.070 Uiso 1 1 calc R
C27 C -0.5534(3) -0.3078(3) -0.41363(19) 0.0466(7) Uani 1 1 d .
C28 C -0.5682(3) -0.2437(3) -0.34434(19) 0.0445(7) Uani 1 1 d .
H28 H -0.6072 -0.1932 -0.3587 0.053 Uiso 1 1 calc R
C29 C -0.5331(4) -0.2862(3) -0.5719(2) 0.0537(8) Uani 1 1 d .
H29 H -0.4492 -0.2959 -0.5646 0.064 Uiso 1 1 calc R
C30 C -0.7154(4) -0.2735(3) -0.5486(2) 0.0677(10) Uani 1 1 d .
H30 H -0.7823 -0.2726 -0.5201 0.081 Uiso 1 1 calc R
C31 C 0.7179(4) -0.0478(3) 0.3765(2) 0.0614(9) Uani 1 1 d .
C32 C 0.9292(3) 0.0635(3) 0.5153(2) 0.0576(9) Uani 1 1 d .
H32 H 0.8815 0.1067 0.5264 0.069 Uiso 1 1 calc R
C33 C 0.8651(3) -0.0220(3) 0.4398(2) 0.0483(8) Uani 1 1 d .
C34 C 0.9368(3) -0.0860(3) 0.4254(2) 0.0543(8) Uani 1 1 d .
H34 H 0.8946 -0.1446 0.3754 0.065 Uiso 1 1 calc R
C35 C 0.4941(3) -0.3695(2) 0.1591(2) 0.0431(7) Uani 1 1 d .
C36 C 0.4961(3) -0.4388(2) 0.07709(18) 0.0379(6) Uani 1 1 d .
C37 C 0.3995(3) -0.4569(2) -0.0103(2) 0.0458(7) Uani 1 1 d .
H37 H 0.3312 -0.4280 -0.0174 0.055 Uiso 1 1 calc R
C38 C 0.4032(3) -0.5171(2) -0.0869(2) 0.0454(7) Uani 1 1 d .
H38 H 0.3380 -0.5282 -0.1451 0.055 Uiso 1 1 calc R
C39 C -0.2001(4) -0.4084(3) 0.4184(2) 0.0564(9) Uani 1 1 d .
C40 C -0.0954(3) -0.4556(3) 0.4595(2) 0.0525(8) Uani 1 1 d .
C41 C -0.0536(4) -0.4500(3) 0.5545(2) 0.0599(9) Uani 1 1 d .
H41 H -0.0902 -0.4167 0.5914 0.072 Uiso 1 1 calc R
C42 C 0.0421(4) -0.4932(3) 0.5957(2) 0.0623(9) Uani 1 1 d .
H42 H 0.0705 -0.4881 0.6598 0.075 Uiso 1 1 calc R
N1 N 0.2398(2) -0.01156(19) 0.20616(15) 0.0383(5) Uani 1 1 d .
N2 N 0.3548(3) -0.1161(2) 0.20929(15) 0.0451(6) Uani 1 1 d .
N3 N 0.3038(3) -0.1102(2) 0.11799(16) 0.0475(6) Uani 1 1 d .
N4 N -0.0132(3) -0.3515(2) -0.05500(19) 0.0550(7) Uani 1 1 d .
N5 N 0.1158(3) -0.3944(3) -0.1292(2) 0.0774(9) Uani 1 1 d .
N6 N -0.0188(4) -0.4306(3) -0.1890(2) 0.0954(12) Uani 1 1 d .
N7 N -0.5996(3) -0.2934(2) -0.50758(16) 0.0503(7) Uani 1 1 d .
N8 N -0.6033(3) -0.2638(2) -0.64584(17) 0.0539(7) Uani 1 1 d .
N9 N -0.7222(3) -0.2559(3) -0.6318(2) 0.0691(9) Uani 1 1 d .
O1 O -0.1335(2) 0.11185(18) 0.13262(13) 0.0483(5) Uani 1 1 d .
O2 O -0.2395(2) -0.12925(17) 0.02807(12) 0.0434(5) Uani 1 1 d .
O1W O 0.4677(7) 0.0409(5) 0.4790(4) 0.103(2) Uani 0.50 1 d P
O3 O -0.5330(3) -0.18337(18) -0.18984(14) 0.0564(6) Uani 1 1 d .
O4 O 0.6525(3) 0.0056(3) 0.3954(2) 0.1194(14) Uani 1 1 d .
O5 O 0.6708(2) -0.1226(2) 0.30571(14) 0.0603(6) Uani 1 1 d .
O6 O 0.5616(3) -0.3672(2) 0.23961(14) 0.0651(7) Uani 1 1 d .
O7 O 0.4224(2) -0.31120(17) 0.14031(13) 0.0466(5) Uani 1 1 d .
O8 O -0.2582(3) -0.3717(2) 0.46255(16) 0.0737(7) Uani 1 1 d .
O9 O -0.2225(3) -0.4116(3) 0.32851(16) 0.0794(8) Uani 1 1 d .
H9 H -0.2865 -0.3915 0.3077 0.119 Uiso 1 1 calc R
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
O7 Zn1 O5 111.17(9) . .
O7 Zn1 N2 104.80(8) . .
O5 Zn1 N2 115.12(10) . .
O7 Zn1 N8 115.95(10) . 1_656
O5 Zn1 N8 106.80(10) . 1_656
N2 Zn1 N8 103.02(10) . 1_656
C2 C1 C3 119.7(2) . 2_455
C2 C1 C4 119.8(2) . .
C3 C1 C4 120.5(3) 2_455 .
C3 C2 C1 120.1(2) . .
C3 C2 C13 119.5(3) . .
C1 C2 C13 120.2(2) . .
C2 C3 C1 120.1(3) . 2_455
C2 C3 C22 120.3(2) . .
C1 C3 C22 119.4(2) 2_455 .
O1 C4 C1 106.4(2) . .
O1 C4 H4A 110.5 . .
C1 C4 H4A 110.5 . .
O1 C4 H4B 110.5 . .
C1 C4 H4B 110.5 . .
H4A C4 H4B 108.6 . .
O1 C5 C6 124.2(2) . .
O1 C5 C10 115.3(2) . .
C6 C5 C10 120.6(3) . .
C7 C6 C5 119.3(3) . .
C7 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
C6 C7 C8 121.0(3) . .
C6 C7 H7 119.5 . .
C8 C7 H7 119.5 . .
C9 C8 C7 119.1(3) . .
C9 C8 H8 120.5 . .
C7 C8 H8 120.5 . .
C8 C9 C10 120.8(2) . .
C8 C9 N1 120.3(2) . .
C10 C9 N1 118.7(2) . .
C5 C10 C9 119.2(3) . .
C5 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
N2 C11 N1 110.6(2) . .
N2 C11 H11 124.7 . .
N1 C11 H11 124.7 . .
N3 C12 N1 112.0(2) . .
N3 C12 H12 124.0 . .
N1 C12 H12 124.0 . .
O2 C13 C2 110.8(2) . .
O2 C13 H13A 109.5 . .
C2 C13 H13A 109.5 . .
O2 C13 H13B 109.5 . .
C2 C13 H13B 109.5 . .
H13A C13 H13B 108.1 . .
O2 C14 C19 115.3(2) . .
O2 C14 C15 124.4(3) . .
C19 C14 C15 120.2(3) . .
C16 C15 C14 119.0(3) . .
C16 C15 H15 120.5 . .
C14 C15 H15 120.5 . .
C17 C16 C15 121.5(3) . .
C17 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C16 C17 C18 118.7(3) . .
C16 C17 H17 120.6 . .
C18 C17 H17 120.6 . .
C17 C18 C19 121.1(3) . .
C17 C18 N4 120.3(3) . .
C19 C18 N4 118.6(3) . .
C14 C19 C18 119.4(3) . .
C14 C19 H19 120.3 . .
C18 C19 H19 120.3 . .
N5 C20 N4 112.3(3) . .
N5 C20 H20 123.9 . .
N4 C20 H20 123.9 . .
N6 C21 N4 112.3(4) . .
N6 C21 H21 123.8 . .
N4 C21 H21 123.8 . .
O3 C22 C3 104.0(2) . .
O3 C22 H22A 110.9 . .
C3 C22 H22A 110.9 . .
O3 C22 H22B 110.9 . .
C3 C22 H22B 110.9 . .
H22A C22 H22B 109.0 . .
O3 C23 C28 114.4(3) . .
O3 C23 C24 125.1(3) . .
C28 C23 C24 120.4(3) . .
C25 C24 C23 119.3(3) . .
C25 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
C24 C25 C26 121.2(3) . .
C24 C25 H25 119.4 . .
C26 C25 H25 119.4 . .
C27 C26 C25 118.3(3) . .
C27 C26 H26 120.9 . .
C25 C26 H26 120.9 . .
C26 C27 C28 121.8(3) . .
C26 C27 N7 120.3(3) . .
C28 C27 N7 117.9(3) . .
C23 C28 C27 119.0(3) . .
C23 C28 H28 120.5 . .
C27 C28 H28 120.5 . .
N8 C29 N7 110.1(3) . .
N8 C29 H29 124.9 . .
N7 C29 H29 124.9 . .
N9 C30 N7 112.3(3) . .
N9 C30 H30 123.8 . .
N7 C30 H30 123.8 . .
O4 C31 O5 124.3(3) . .
O4 C31 C33 118.9(3) . .
O5 C31 C33 116.8(3) . .
C33 C32 C34 121.0(3) . 2_756
C33 C32 H32 119.5 . .
C34 C32 H32 119.5 2_756 .
C32 C33 C34 118.6(3) . .
C32 C33 C31 120.9(3) . .
C34 C33 C31 120.5(3) . .
C33 C34 C32 120.4(3) . 2_756
C33 C34 H34 119.8 . .
C32 C34 H34 119.8 2_756 .
O6 C35 O7 122.4(3) . .
O6 C35 C36 121.4(3) . .
O7 C35 C36 116.1(2) . .
C38 C36 C37 119.0(2) 2_645 .
C38 C36 C35 120.6(2) 2_645 .
C37 C36 C35 120.4(2) . .
C38 C37 C36 121.1(3) . .
C38 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
C37 C38 C36 119.9(3) . 2_645
C37 C38 H38 120.0 . .
C36 C38 H38 120.0 2_645 .
O8 C39 O9 123.5(3) . .
O8 C39 C40 123.9(3) . .
O9 C39 C40 112.6(3) . .
C41 C40 C42 119.4(3) . 2_546
C41 C40 C39 118.8(3) . .
C42 C40 C39 121.8(3) 2_546 .
C40 C41 C42 120.9(3) . .
C40 C41 H41 119.6 . .
C42 C41 H41 119.6 . .
C41 C42 C40 119.7(3) . 2_546
C41 C42 H42 120.1 . .
C40 C42 H42 120.1 2_546 .
C11 N1 C12 103.8(2) . .
C11 N1 C9 127.0(2) . .
C12 N1 C9 129.0(2) . .
C11 N2 N3 108.3(2) . .
C11 N2 Zn1 128.21(19) . .
N3 N2 Zn1 123.48(17) . .
C12 N3 N2 105.3(2) . .
C21 N4 C20 102.9(3) . .
C21 N4 C18 128.5(3) . .
C20 N4 C18 128.5(3) . .
C20 N5 N6 106.6(3) . .
C21 N6 N5 106.0(3) . .
C29 N7 C30 104.0(3) . .
C29 N7 C27 128.6(3) . .
C30 N7 C27 127.1(3) . .
C29 N8 N9 108.7(2) . .
C29 N8 Zn1 127.7(2) . 1_454
N9 N8 Zn1 121.2(2) . 1_454
C30 N9 N8 104.8(3) . .
C5 O1 C4 116.6(2) . .
C14 O2 C13 115.7(2) . .
C23 O3 C22 120.2(2) . .
C31 O5 Zn1 119.5(2) . .
C35 O7 Zn1 109.69(17) . .
C39 O9 H9 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.9494(18) .
Zn1 O5 1.950(2) .
Zn1 N2 2.004(2) .
Zn1 N8 2.014(3) 1_656
C1 C2 1.401(4) .
C1 C3 1.401(4) 2_455
C1 C4 1.507(4) .
C2 C3 1.396(4) .
C2 C13 1.509(4) .
C3 C1 1.401(4) 2_455
C3 C22 1.508(4) .
C4 O1 1.449(3) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 O1 1.373(3) .
C5 C6 1.382(4) .
C5 C10 1.383(4) .
C6 C7 1.374(4) .
C6 H6 0.9300 .
C7 C8 1.383(4) .
C7 H7 0.9300 .
C8 C9 1.377(4) .
C8 H8 0.9300 .
C9 C10 1.385(4) .
C9 N1 1.436(3) .
C10 H10 0.9300 .
C11 N2 1.301(4) .
C11 N1 1.338(3) .
C11 H11 0.9300 .
C12 N3 1.298(4) .
C12 N1 1.359(3) .
C12 H12 0.9300 .
C13 O2 1.446(3) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 O2 1.377(3) .
C14 C19 1.380(4) .
C14 C15 1.388(4) .
C15 C16 1.384(4) .
C15 H15 0.9300 .
C16 C17 1.372(5) .
C16 H16 0.9300 .
C17 C18 1.380(4) .
C17 H17 0.9300 .
C18 C19 1.382(4) .
C18 N4 1.430(4) .
C19 H19 0.9300 .
C20 N5 1.295(4) .
C20 N4 1.336(4) .
C20 H20 0.9300 .
C21 N6 1.303(5) .
C21 N4 1.336(5) .
C21 H21 0.9300 .
C22 O3 1.444(3) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 O3 1.361(3) .
C23 C28 1.379(4) .
C23 C24 1.383(4) .
C24 C25 1.380(4) .
C24 H24 0.9300 .
C25 C26 1.380(4) .
C25 H25 0.9300 .
C26 C27 1.373(4) .
C26 H26 0.9300 .
C27 C28 1.381(4) .
C27 N7 1.436(4) .
C28 H28 0.9300 .
C29 N8 1.299(4) .
C29 N7 1.343(4) .
C29 H29 0.9300 .
C30 N9 1.295(4) .
C30 N7 1.358(4) .
C30 H30 0.9300 .
C31 O4 1.232(4) .
C31 O5 1.261(4) .
C31 C33 1.503(4) .
C32 C33 1.380(4) .
C32 C34 1.381(4) 2_756
C32 H32 0.9300 .
C33 C34 1.381(4) .
C34 C32 1.381(4) 2_756
C34 H34 0.9300 .
C35 O6 1.236(3) .
C35 O7 1.279(3) .
C35 C36 1.501(4) .
C36 C38 1.383(4) 2_645
C36 C37 1.387(4) .
C37 C38 1.377(4) .
C37 H37 0.9300 .
C38 C36 1.383(4) 2_645
C38 H38 0.9300 .
C39 O8 1.210(4) .
C39 O9 1.317(4) .
C39 C40 1.499(4) .
C40 C41 1.381(4) .
C40 C42 1.391(4) 2_546
C41 C42 1.387(4) .
C41 H41 0.9300 .
C42 C40 1.391(4) 2_546
C42 H42 0.9300 .
N2 N3 1.371(3) .
N5 N6 1.362(4) .
N8 N9 1.380(4) .
N8 Zn1 2.014(3) 1_454
O1W O1W 1.589(12) 2_656
O9 H9 0.8200 .
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
C3 C1 C2 C3 4.2(4) 2_455 .
C4 C1 C2 C3 -173.7(3) . .
C3 C1 C2 C13 -170.0(2) 2_455 .
C4 C1 C2 C13 12.1(4) . .
C1 C2 C3 C1 -4.2(4) . 2_455
C13 C2 C3 C1 170.0(2) . 2_455
C1 C2 C3 C22 170.8(2) . .
C13 C2 C3 C22 -14.9(4) . .
C2 C1 C4 O1 54.1(3) . .
C3 C1 C4 O1 -123.7(3) 2_455 .
O1 C5 C6 C7 177.9(3) . .
C10 C5 C6 C7 -1.2(5) . .
C5 C6 C7 C8 -0.2(6) . .
C6 C7 C8 C9 1.0(5) . .
C7 C8 C9 C10 -0.5(5) . .
C7 C8 C9 N1 -176.7(3) . .
O1 C5 C10 C9 -177.5(3) . .
C6 C5 C10 C9 1.7(5) . .
C8 C9 C10 C5 -0.8(5) . .
N1 C9 C10 C5 175.4(3) . .
C3 C2 C13 O2 72.9(3) . .
C1 C2 C13 O2 -112.8(3) . .
O2 C14 C15 C16 -175.8(3) . .
C19 C14 C15 C16 1.7(5) . .
C14 C15 C16 C17 -1.1(5) . .
C15 C16 C17 C18 -0.2(5) . .
C16 C17 C18 C19 1.0(5) . .
C16 C17 C18 N4 -179.7(3) . .
O2 C14 C19 C18 176.7(3) . .
C15 C14 C19 C18 -1.0(5) . .
C17 C18 C19 C14 -0.3(5) . .
N4 C18 C19 C14 -179.7(3) . .
C2 C3 C22 O3 -118.1(3) . .
C1 C3 C22 O3 57.0(3) 2_455 .
O3 C23 C24 C25 -173.4(3) . .
C28 C23 C24 C25 1.8(5) . .
C23 C24 C25 C26 -1.5(6) . .
C24 C25 C26 C27 -0.1(6) . .
C25 C26 C27 C28 1.4(5) . .
C25 C26 C27 N7 -179.9(3) . .
O3 C23 C28 C27 175.1(3) . .
C24 C23 C28 C27 -0.6(5) . .
C26 C27 C28 C23 -1.0(5) . .
N7 C27 C28 C23 -179.8(3) . .
C34 C32 C33 C34 1.0(6) 2_756 .
C34 C32 C33 C31 178.6(3) 2_756 .
O4 C31 C33 C32 -3.2(6) . .
O5 C31 C33 C32 175.5(3) . .
O4 C31 C33 C34 174.3(4) . .
O5 C31 C33 C34 -7.0(5) . .
C32 C33 C34 C32 -1.0(6) . 2_756
C31 C33 C34 C32 -178.6(3) . 2_756
O6 C35 C36 C38 -14.6(5) . 2_645
O7 C35 C36 C38 163.4(3) . 2_645
O6 C35 C36 C37 167.4(3) . .
O7 C35 C36 C37 -14.6(4) . .
C38 C36 C37 C38 -0.4(5) 2_645 .
C35 C36 C37 C38 177.6(3) . .
C36 C37 C38 C36 0.4(5) . 2_645
O8 C39 C40 C41 -5.1(6) . .
O9 C39 C40 C41 175.1(3) . .
O8 C39 C40 C42 173.4(4) . 2_546
O9 C39 C40 C42 -6.4(5) . 2_546
C42 C40 C41 C42 0.9(6) 2_546 .
C39 C40 C41 C42 179.5(3) . .
C40 C41 C42 C40 -0.9(6) . 2_546
N2 C11 N1 C12 0.5(3) . .
N2 C11 N1 C9 176.4(3) . .
N3 C12 N1 C11 -0.3(3) . .
N3 C12 N1 C9 -176.1(3) . .
C8 C9 N1 C11 21.9(4) . .
C10 C9 N1 C11 -154.3(3) . .
C8 C9 N1 C12 -163.3(3) . .
C10 C9 N1 C12 20.5(4) . .
N1 C11 N2 N3 -0.6(4) . .
N1 C11 N2 Zn1 -179.1(2) . .
O7 Zn1 N2 C11 157.9(3) . .
O5 Zn1 N2 C11 -79.7(3) . .
N8 Zn1 N2 C11 36.2(3) 1_656 .
O7 Zn1 N2 N3 -20.5(2) . .
O5 Zn1 N2 N3 101.9(2) . .
N8 Zn1 N2 N3 -142.2(2) 1_656 .
N1 C12 N3 N2 0.0(3) . .
C11 N2 N3 C12 0.4(3) . .
Zn1 N2 N3 C12 179.0(2) . .
N6 C21 N4 C20 -0.5(6) . .
N6 C21 N4 C18 176.0(4) . .
N5 C20 N4 C21 0.2(5) . .
N5 C20 N4 C18 -176.3(3) . .
C17 C18 N4 C21 134.5(4) . .
C19 C18 N4 C21 -46.2(6) . .
C17 C18 N4 C20 -49.9(5) . .
C19 C18 N4 C20 129.5(4) . .
N4 C20 N5 N6 0.1(5) . .
N4 C21 N6 N5 0.6(6) . .
C20 N5 N6 C21 -0.5(5) . .
N8 C29 N7 C30 0.0(4) . .
N8 C29 N7 C27 -174.4(3) . .
N9 C30 N7 C29 0.4(4) . .
N9 C30 N7 C27 174.8(3) . .
C26 C27 N7 C29 -43.9(5) . .
C28 C27 N7 C29 134.9(3) . .
C26 C27 N7 C30 143.0(4) . .
C28 C27 N7 C30 -38.2(5) . .
N7 C29 N8 N9 -0.3(4) . .
N7 C29 N8 Zn1 162.1(2) . 1_454
N7 C30 N9 N8 -0.5(4) . .
C29 N8 N9 C30 0.5(4) . .
Zn1 N8 N9 C30 -163.2(3) 1_454 .
C6 C5 O1 C4 -32.4(4) . .
C10 C5 O1 C4 146.7(3) . .
C1 C4 O1 C5 -151.2(3) . .
C19 C14 O2 C13 157.3(3) . .
C15 C14 O2 C13 -25.1(4) . .
C2 C13 O2 C14 -173.2(2) . .
C28 C23 O3 C22 156.6(3) . .
C24 C23 O3 C22 -27.9(5) . .
C3 C22 O3 C23 170.4(2) . .
O4 C31 O5 Zn1 -28.1(6) . .
C33 C31 O5 Zn1 153.3(2) . .
O7 Zn1 O5 C31 177.8(3) . .
N2 Zn1 O5 C31 58.8(3) . .
N8 Zn1 O5 C31 -54.8(3) 1_656 .
O6 C35 O7 Zn1 10.8(4) . .
C36 C35 O7 Zn1 -167.2(2) . .
O5 Zn1 O7 C35 52.3(2) . .
N2 Zn1 O7 C35 177.3(2) . .
N8 Zn1 O7 C35 -69.9(2) 1_656 .
