#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/24/1512472.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_1512472
loop_
_publ_author_name
'Jun Zhang'
'Yun-Shan Xue'
'Hong-Mei Wang'
'Min Fang'
'Hong-Bin Du'
'Yi-Zhi Li'
'Xiao-Zeng You'
_publ_section_title
;
 Three open-framework coordination polymers with new topological
 structures built on two tripod ligands
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              148
_journal_page_last               153
_journal_paper_doi               10.1016/j.ica.2012.06.034
_journal_volume                  392
_journal_year                    2012
_chemical_formula_moiety         'C108 H102 N12 O18 Zn3'
_chemical_formula_sum            'C108 H102 N12 O18 Zn3'
_chemical_formula_weight         2052.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.4720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.4616(13)
_cell_length_b                   11.2113(6)
_cell_length_c                   41.580(2)
_cell_measurement_reflns_used    7928
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.135
_cell_measurement_theta_min      2.217
_cell_volume                     10916.9(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            33427
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.8750
_exptl_absorpt_correction_T_min  0.8632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4272
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         13105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0498
_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)+(0.0508P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                8067
_reflns_number_total             13105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-148-153-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        10917.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1512472
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C -0.00196(13) -0.4507(2) -0.19526(6) 0.0403(6) Uani 1 1 d .
C2 C 0.01592(12) -0.4875(2) -0.16140(6) 0.0390(6) Uani 1 1 d .
C3 C 0.07260(12) -0.4922(2) -0.15059(6) 0.0450(7) Uani 1 1 d .
H3 H 0.1006 -0.4713 -0.1645 0.054 Uiso 1 1 calc R
C4 C 0.08850(13) -0.5271(3) -0.11968(6) 0.0517(7) Uani 1 1 d .
H4 H 0.1269 -0.5309 -0.1128 0.062 Uiso 1 1 calc R
C5 C 0.04695(13) -0.5568(3) -0.09879(6) 0.0494(7) Uani 1 1 d .
C6 C -0.01031(13) -0.5506(3) -0.10886(6) 0.0568(8) Uani 1 1 d .
H6 H -0.0384 -0.5687 -0.0948 0.068 Uiso 1 1 calc R
C7 C -0.02497(13) -0.5172(3) -0.14014(6) 0.0535(8) Uani 1 1 d .
H7 H -0.0633 -0.5146 -0.1472 0.064 Uiso 1 1 calc R
C8 C 0.02691(14) -0.5772(3) -0.04344(6) 0.0663(9) Uani 1 1 d .
H8A H -0.0022 -0.6388 -0.0453 0.080 Uiso 1 1 calc R
H8B H 0.0083 -0.5000 -0.0451 0.080 Uiso 1 1 calc R
C9 C 0.06115(14) -0.5880(3) -0.01179(6) 0.0535(8) Uani 1 1 d .
C10 C 0.09674(14) -0.4943(3) -0.00177(7) 0.0543(8) Uani 1 1 d .
C11 C 0.12673(14) -0.5013(3) 0.02843(7) 0.0556(8) Uani 1 1 d .
C12 C 0.12046(14) -0.5997(3) 0.04829(6) 0.0533(8) Uani 1 1 d .
C13 C 0.08620(13) -0.6945(3) 0.03727(7) 0.0537(8) Uani 1 1 d .
C14 C 0.05657(14) -0.6894(3) 0.00702(7) 0.0585(8) Uani 1 1 d .
C15 C 0.10182(19) -0.3853(3) -0.02291(8) 0.0893(12) Uani 1 1 d .
H15A H 0.1345 -0.3935 -0.0355 0.134 Uiso 1 1 calc R
H15B H 0.1061 -0.3155 -0.0096 0.134 Uiso 1 1 calc R
H15C H 0.0680 -0.3778 -0.0370 0.134 Uiso 1 1 calc R
C16 C 0.14978(17) -0.6032(4) 0.08177(7) 0.0898(12) Uani 1 1 d .
H16A H 0.1880 -0.6325 0.0805 0.135 Uiso 1 1 calc R
H16B H 0.1290 -0.6550 0.0952 0.135 Uiso 1 1 calc R
H16C H 0.1509 -0.5243 0.0908 0.135 Uiso 1 1 calc R
C17 C 0.0208(2) -0.7948(4) -0.00508(10) 0.1095(16) Uani 1 1 d .
H17C H 0.0156 -0.7913 -0.0281 0.131 Uiso 1 1 calc R
H17A H -0.0157 -0.7923 0.0041 0.131 Uiso 1 1 calc R
H17B H 0.0400 -0.8677 0.0011 0.131 Uiso 1 1 calc R
C18 C 0.07763(16) -0.8012(3) 0.05870(8) 0.0713(10) Uani 1 1 d .
H18A H 0.0676 -0.8711 0.0458 0.086 Uiso 1 1 calc R
H18B H 0.1123 -0.8181 0.0718 0.086 Uiso 1 1 calc R
C19 C 0.00393(15) -0.8563(3) 0.09447(8) 0.0666(9) Uani 1 1 d .
C20 C -0.01635(19) -0.8226(3) 0.12329(9) 0.0894(13) Uani 1 1 d .
H20 H -0.0075 -0.7472 0.1315 0.107 Uiso 1 1 calc R
C21 C -0.04941(17) -0.8974(3) 0.14035(8) 0.0817(12) Uani 1 1 d .
H21 H -0.0622 -0.8729 0.1600 0.098 Uiso 1 1 calc R
C22 C -0.06392(14) -1.0104(3) 0.12827(8) 0.0584(8) Uani 1 1 d .
C23 C -0.04236(15) -1.0441(3) 0.09976(8) 0.0729(10) Uani 1 1 d .
H23 H -0.0510 -1.1196 0.0916 0.087 Uiso 1 1 calc R
C24 C -0.00802(17) -0.9689(3) 0.08270(9) 0.0767(11) Uani 1 1 d .
H24 H 0.0067 -0.9942 0.0636 0.092 Uiso 1 1 calc R
C25 C -0.10497(14) -1.0865(3) 0.14556(9) 0.0602(9) Uani 1 1 d .
C26 C 0.16485(15) -0.3983(3) 0.03927(8) 0.0697(10) Uani 1 1 d .
H26A H 0.1958 -0.4263 0.0538 0.084 Uiso 1 1 calc R
H26B H 0.1810 -0.3610 0.0209 0.084 Uiso 1 1 calc R
C27 C 0.15656(14) -0.2168(3) 0.06998(7) 0.0516(8) Uani 1 1 d .
C28 C 0.21246(14) -0.1865(3) 0.06724(7) 0.0597(8) Uani 1 1 d .
H28 H 0.2352 -0.2312 0.0542 0.072 Uiso 1 1 calc R
C29 C 0.23523(14) -0.0878(3) 0.08407(7) 0.0562(8) Uani 1 1 d .
H29 H 0.2731 -0.0666 0.0819 0.067 Uiso 1 1 calc R
C30 C 0.20245(13) -0.0217(2) 0.10378(6) 0.0448(7) Uani 1 1 d .
C31 C 0.14590(13) -0.0539(2) 0.10619(7) 0.0517(7) Uani 1 1 d .
H31 H 0.1231 -0.0103 0.1195 0.062 Uiso 1 1 calc R
C32 C 0.12285(13) -0.1500(3) 0.08912(7) 0.0564(8) Uani 1 1 d .
H32 H 0.0846 -0.1695 0.0906 0.068 Uiso 1 1 calc R
C33 C 0.22717(13) 0.0793(2) 0.12407(7) 0.0454(7) Uani 1 1 d .
C34 C 0.25525(12) 0.4933(2) 0.14455(6) 0.0423(7) Uani 1 1 d .
H34 H 0.2859 0.5225 0.1337 0.051 Uiso 1 1 calc R
C35 C 0.17724(12) 0.4863(2) 0.16986(6) 0.0424(6) Uani 1 1 d .
H35 H 0.1443 0.5079 0.1798 0.051 Uiso 1 1 calc R
C36 C 0.19818(12) 0.3760(2) 0.16703(6) 0.0428(6) Uani 1 1 d .
H36 H 0.1817 0.3070 0.1747 0.051 Uiso 1 1 calc R
C37 C 0.20915(14) 0.6921(2) 0.15120(6) 0.0533(8) Uani 1 1 d .
H37A H 0.1734 0.7103 0.1393 0.064 Uiso 1 1 calc R
H37B H 0.2399 0.7195 0.1385 0.064 Uiso 1 1 calc R
C38 C 0.21163(14) 0.7591(2) 0.18248(6) 0.0437(7) Uani 1 1 d .
C39 C 0.26491(13) 0.7894(2) 0.19712(7) 0.0449(7) Uani 1 1 d .
C40 C 0.26748(13) 0.8610(2) 0.22464(6) 0.0427(7) Uani 1 1 d .
C41 C 0.21758(14) 0.9000(2) 0.23794(6) 0.0454(7) Uani 1 1 d .
C42 C 0.16496(13) 0.8639(2) 0.22421(6) 0.0439(7) Uani 1 1 d .
C43 C 0.16092(13) 0.7950(2) 0.19597(7) 0.0466(7) Uani 1 1 d .
C44 C 0.31853(14) 0.7501(3) 0.18190(8) 0.0612(9) Uani 1 1 d .
H44A H 0.3505 0.7941 0.1912 0.092 Uiso 1 1 calc R
H44B H 0.3147 0.7646 0.1591 0.092 Uiso 1 1 calc R
H44C H 0.3245 0.6664 0.1857 0.092 Uiso 1 1 calc R
C45 C 0.21958(16) 0.9883(3) 0.26585(7) 0.0664(9) Uani 1 1 d .
H45A H 0.1969 1.0570 0.2599 0.100 Uiso 1 1 calc R
H45B H 0.2584 1.0123 0.2709 0.100 Uiso 1 1 calc R
H45C H 0.2047 0.9511 0.2844 0.100 Uiso 1 1 calc R
C46 C 0.10274(14) 0.7643(3) 0.18073(8) 0.0668(9) Uani 1 1 d .
H46A H 0.0864 0.7007 0.1926 0.100 Uiso 1 1 calc R
H46B H 0.1064 0.7396 0.1588 0.100 Uiso 1 1 calc R
H46C H 0.0784 0.8331 0.1811 0.100 Uiso 1 1 calc R
C47 C 0.11178(14) 0.9039(2) 0.23984(7) 0.0538(8) Uani 1 1 d .
H47A H 0.0802 0.8521 0.2330 0.065 Uiso 1 1 calc R
H47B H 0.1178 0.8971 0.2631 0.065 Uiso 1 1 calc R
C48 C 0.10562(13) 1.0885(2) 0.20305(7) 0.0522(8) Uani 1 1 d .
H48 H 0.1242 1.0596 0.1855 0.063 Uiso 1 1 calc R
C49 C 0.08194(12) 1.1963(2) 0.20589(6) 0.0482(7) Uani 1 1 d .
H49 H 0.0817 1.2560 0.1904 0.058 Uiso 1 1 calc R
C50 C 0.06866(12) 1.1015(2) 0.24957(6) 0.0421(6) Uani 1 1 d .
H50 H 0.0575 1.0820 0.2700 0.051 Uiso 1 1 calc R
C51 C 0.32405(13) 0.9089(2) 0.23833(7) 0.0545(8) Uani 1 1 d .
H51A H 0.3225 0.9218 0.2613 0.065 Uiso 1 1 calc R
H51B H 0.3542 0.8519 0.2349 0.065 Uiso 1 1 calc R
C52 C 0.30557(13) 1.0708(2) 0.19735(6) 0.0457(7) Uani 1 1 d .
H52 H 0.2713 1.0399 0.1885 0.055 Uiso 1 1 calc R
C53 C 0.38362(13) 1.0922(2) 0.22806(7) 0.0500(7) Uani 1 1 d .
H53 H 0.4126 1.0803 0.2440 0.060 Uiso 1 1 calc R
C54 C 0.38007(13) 1.1806(2) 0.20640(6) 0.0486(7) Uani 1 1 d .
H54 H 0.4068 1.2411 0.2046 0.058 Uiso 1 1 calc R
N1 N 0.24747(10) 0.38036(18) 0.15118(5) 0.0423(5) Uani 1 1 d .
N2 N 0.21390(10) 0.56090(18) 0.15526(5) 0.0403(5) Uani 1 1 d .
N3 N 0.33019(10) 1.16797(18) 0.18694(5) 0.0449(6) Uani 1 1 d .
N4 N 0.33609(10) 1.02260(18) 0.22214(5) 0.0445(6) Uani 1 1 d .
N5 N 0.09697(10) 1.02911(18) 0.23126(5) 0.0432(6) Uani 1 1 d .
N6 N 0.05807(9) 1.20543(18) 0.23520(5) 0.0386(5) Uani 1 1 d .
O1 O 0.03470(8) -0.39051(16) -0.20999(4) 0.0476(5) Uani 1 1 d .
O2 O -0.05011(10) -0.47461(17) -0.20689(4) 0.0555(5) Uani 1 1 d .
O3 O 0.06625(9) -0.5906(2) -0.06837(4) 0.0680(6) Uani 1 1 d .
O4 O 0.03258(11) -0.77060(19) 0.07840(6) 0.0756(7) Uani 1 1 d .
O5 O -0.13133(9) -1.16746(18) 0.12736(6) 0.0644(6) Uani 1 1 d .
O6 O -0.11341(11) -1.0654(2) 0.17363(6) 0.0800(7) Uani 1 1 d .
O7 O 0.12968(9) -0.31393(19) 0.05549(5) 0.0684(6) Uani 1 1 d .
O8 O 0.20193(9) 0.11234(17) 0.14766(5) 0.0621(6) Uani 1 1 d .
O9 O 0.27454(9) 0.12465(16) 0.11597(4) 0.0507(5) Uani 1 1 d .
Zn1 Zn 0.304840(14) 0.24929(2) 0.146030(7) 0.04071(10) Uani 1 1 d .
Zn2 Zn 0.0000 1.32681(3) 0.2500 0.03295(11) Uani 1 2 d S
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
O2 C1 O1 123.7(2) . .
O2 C1 C2 120.4(3) . .
O1 C1 C2 115.9(3) . .
C3 C2 C7 118.3(2) . .
C3 C2 C1 121.7(2) . .
C7 C2 C1 120.0(3) . .
C4 C3 C2 121.2(3) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 119.6(3) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
O3 C5 C6 123.6(3) . .
O3 C5 C4 116.1(3) . .
C6 C5 C4 120.4(3) . .
C7 C6 C5 118.8(3) . .
C7 C6 H6 120.6 . .
C5 C6 H6 120.6 . .
C6 C7 C2 121.7(3) . .
C6 C7 H7 119.1 . .
C2 C7 H7 119.1 . .
O3 C8 C9 106.9(3) . .
O3 C8 H8A 110.3 . .
C9 C8 H8A 110.3 . .
O3 C8 H8B 110.3 . .
C9 C8 H8B 110.3 . .
H8A C8 H8B 108.6 . .
C14 C9 C10 121.0(3) . .
C14 C9 C8 120.2(3) . .
C10 C9 C8 118.7(3) . .
C9 C10 C11 119.1(3) . .
C9 C10 C15 120.2(3) . .
C11 C10 C15 120.7(3) . .
C12 C11 C10 120.6(3) . .
C12 C11 C26 120.7(3) . .
C10 C11 C26 118.7(3) . .
C11 C12 C13 119.3(3) . .
C11 C12 C16 120.5(3) . .
C13 C12 C16 120.2(3) . .
C12 C13 C14 120.6(3) . .
C12 C13 C18 120.3(3) . .
C14 C13 C18 119.0(3) . .
C9 C14 C13 119.3(3) . .
C9 C14 C17 120.8(3) . .
C13 C14 C17 120.0(3) . .
C10 C15 H15A 109.5 . .
C10 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C10 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C12 C16 H16A 109.5 . .
C12 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C12 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17C 109.5 . .
C14 C17 H17A 109.5 . .
H17C C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17C C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O4 C18 C13 106.2(3) . .
O4 C18 H18A 110.5 . .
C13 C18 H18A 110.5 . .
O4 C18 H18B 110.5 . .
C13 C18 H18B 110.5 . .
H18A C18 H18B 108.7 . .
C20 C19 O4 116.1(3) . .
C20 C19 C24 119.4(3) . .
O4 C19 C24 124.4(3) . .
C19 C20 C21 121.5(3) . .
C19 C20 H20 119.3 . .
C21 C20 H20 119.3 . .
C20 C21 C22 120.2(3) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C23 C22 C21 117.8(3) . .
C23 C22 C25 122.6(3) . .
C21 C22 C25 119.5(3) . .
C22 C23 C24 122.0(3) . .
C22 C23 H23 119.0 . .
C24 C23 H23 119.0 . .
C19 C24 C23 119.1(3) . .
C19 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
O6 C25 O5 126.0(3) . .
O6 C25 C22 119.6(3) . .
O5 C25 C22 114.2(3) . .
O7 C26 C11 107.1(3) . .
O7 C26 H26A 110.3 . .
C11 C26 H26A 110.3 . .
O7 C26 H26B 110.3 . .
C11 C26 H26B 110.3 . .
H26A C26 H26B 108.5 . .
C28 C27 C32 120.0(3) . .
C28 C27 O7 125.2(3) . .
C32 C27 O7 114.8(3) . .
C27 C28 C29 119.7(3) . .
C27 C28 H28 120.2 . .
C29 C28 H28 120.2 . .
C30 C29 C28 121.0(3) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C29 C30 C31 118.4(3) . .
C29 C30 C33 121.9(3) . .
C31 C30 C33 119.5(3) . .
C32 C31 C30 120.8(3) . .
C32 C31 H31 119.6 . .
C30 C31 H31 119.6 . .
C27 C32 C31 120.0(3) . .
C27 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
O8 C33 O9 123.6(3) . .
O8 C33 C30 119.0(3) . .
O9 C33 C30 117.4(2) . .
N1 C34 N2 111.5(2) . .
N1 C34 H34 124.3 . .
N2 C34 H34 124.3 . .
C36 C35 N2 106.4(2) . .
C36 C35 H35 126.8 . .
N2 C35 H35 126.8 . .
C35 C36 N1 109.6(2) . .
C35 C36 H36 125.2 . .
N1 C36 H36 125.2 . .
N2 C37 C38 113.5(2) . .
N2 C37 H37A 108.9 . .
C38 C37 H37A 108.9 . .
N2 C37 H37B 108.9 . .
C38 C37 H37B 108.9 . .
H37A C37 H37B 107.7 . .
C39 C38 C43 120.9(2) . .
C39 C38 C37 119.1(3) . .
C43 C38 C37 120.0(3) . .
C40 C39 C38 119.3(3) . .
C40 C39 C44 121.1(3) . .
C38 C39 C44 119.5(3) . .
C41 C40 C39 120.6(3) . .
C41 C40 C51 118.6(3) . .
C39 C40 C51 120.4(3) . .
C42 C41 C40 119.5(2) . .
C42 C41 C45 119.2(3) . .
C40 C41 C45 121.2(3) . .
C41 C42 C43 121.2(3) . .
C41 C42 C47 118.3(3) . .
C43 C42 C47 120.5(3) . .
C42 C43 C38 118.4(3) . .
C42 C43 C46 119.3(3) . .
C38 C43 C46 122.2(3) . .
C39 C44 H44A 109.5 . .
C39 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C39 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C41 C45 H45A 109.5 . .
C41 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C41 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C43 C46 H46A 109.5 . .
C43 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C43 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N5 C47 C42 111.4(2) . .
N5 C47 H47A 109.3 . .
C42 C47 H47A 109.3 . .
N5 C47 H47B 109.3 . .
C42 C47 H47B 109.3 . .
H47A C47 H47B 108.0 . .
C49 C48 N5 106.2(2) . .
C49 C48 H48 126.9 . .
N5 C48 H48 126.9 . .
C48 C49 N6 109.8(2) . .
C48 C49 H49 125.1 . .
N6 C49 H49 125.1 . .
N5 C50 N6 111.6(2) . .
N5 C50 H50 124.2 . .
N6 C50 H50 124.2 . .
N4 C51 C40 108.8(2) . .
N4 C51 H51A 109.9 . .
C40 C51 H51A 109.9 . .
N4 C51 H51B 109.9 . .
C40 C51 H51B 109.9 . .
H51A C51 H51B 108.3 . .
N3 C52 N4 111.3(3) . .
N3 C52 H52 124.3 . .
N4 C52 H52 124.3 . .
C54 C53 N4 106.5(3) . .
C54 C53 H53 126.8 . .
N4 C53 H53 126.8 . .
C53 C54 N3 109.4(3) . .
C53 C54 H54 125.3 . .
N3 C54 H54 125.3 . .
C34 N1 C36 105.6(2) . .
C34 N1 Zn1 125.5(2) . .
C36 N1 Zn1 128.05(18) . .
C34 N2 C35 107.0(2) . .
C34 N2 C37 125.3(2) . .
C35 N2 C37 127.7(2) . .
C52 N3 C54 105.3(2) . .
C52 N3 Zn1 123.0(2) . 1_565
C54 N3 Zn1 130.48(19) . 1_565
C52 N4 C53 107.5(2) . .
C52 N4 C51 126.4(2) . .
C53 N4 C51 125.8(2) . .
C50 N5 C48 107.5(2) . .
C50 N5 C47 124.2(2) . .
C48 N5 C47 128.2(2) . .
C50 N6 C49 105.0(2) . .
C50 N6 Zn2 123.97(17) . .
C49 N6 Zn2 129.07(18) . .
C1 O1 Zn2 110.18(17) . 5_565
C5 O3 C8 116.5(2) . .
C19 O4 C18 121.1(3) . .
C25 O5 Zn1 116.4(2) . 3_435
C27 O7 C26 117.5(2) . .
C33 O9 Zn1 113.41(17) . .
O5 Zn1 O9 109.84(9) 3_565 .
O5 Zn1 N3 111.11(10) 3_565 1_545
O9 Zn1 N3 107.10(8) . 1_545
O5 Zn1 N1 103.06(9) 3_565 .
O9 Zn1 N1 111.46(8) . .
N3 Zn1 N1 114.26(9) 1_545 .
O1 Zn2 O1 136.88(11) 6_566 5_565
O1 Zn2 N6 103.82(8) 6_566 2
O1 Zn2 N6 104.46(8) 5_565 2
O1 Zn2 N6 104.46(8) 6_566 .
O1 Zn2 N6 103.82(8) 5_565 .
N6 Zn2 N6 96.64(12) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.231(3) .
C1 O1 1.278(3) .
C1 C2 1.502(3) .
C2 C3 1.379(4) .
C2 C7 1.384(4) .
C3 C4 1.373(4) .
C3 H3 0.9300 .
C4 C5 1.385(4) .
C4 H4 0.9300 .
C5 O3 1.371(3) .
C5 C6 1.384(4) .
C6 C7 1.377(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O3 1.437(3) .
C8 C9 1.505(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C14 1.387(4) .
C9 C10 1.390(4) .
C10 C11 1.404(4) .
C10 C15 1.515(4) .
C11 C12 1.391(4) .
C11 C26 1.512(4) .
C12 C13 1.394(4) .
C12 C16 1.516(4) .
C13 C14 1.401(4) .
C13 C18 1.512(4) .
C14 C17 1.517(4) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C18 O4 1.418(4) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.369(4) .
C19 O4 1.370(3) .
C19 C24 1.376(4) .
C20 C21 1.369(4) .
C20 H20 0.9300 .
C21 C22 1.397(4) .
C21 H21 0.9300 .
C22 C23 1.370(4) .
C22 C25 1.502(4) .
C23 C24 1.390(4) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 O6 1.219(4) .
C25 O5 1.312(4) .
C26 O7 1.449(4) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.366(4) .
C27 C32 1.377(4) .
C27 O7 1.379(3) .
C28 C29 1.397(4) .
C28 H28 0.9300 .
C29 C30 1.374(4) .
C29 H29 0.9300 .
C30 C31 1.384(4) .
C30 C33 1.507(4) .
C31 C32 1.382(4) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 O8 1.233(3) .
C33 O9 1.286(3) .
C34 N1 1.312(3) .
C34 N2 1.329(3) .
C34 H34 0.9300 .
C35 C36 1.338(3) .
C35 N2 1.368(3) .
C35 H35 0.9300 .
C36 N1 1.366(3) .
C36 H36 0.9300 .
C37 N2 1.483(3) .
C37 C38 1.500(4) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.399(4) .
C38 C43 1.405(4) .
C39 C40 1.396(4) .
C39 C44 1.508(4) .
C40 C41 1.395(4) .
C40 C51 1.511(4) .
C41 C42 1.389(4) .
C41 C45 1.524(4) .
C42 C43 1.404(4) .
C42 C47 1.509(4) .
C43 C46 1.509(4) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 N5 1.485(3) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.338(4) .
C48 N5 1.374(3) .
C48 H48 0.9300 .
C49 N6 1.376(3) .
C49 H49 0.9300 .
C50 N5 1.319(3) .
C50 N6 1.326(3) .
C50 H50 0.9300 .
C51 N4 1.477(3) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 N3 1.318(3) .
C52 N4 1.333(3) .
C52 H52 0.9300 .
C53 C54 1.338(4) .
C53 N4 1.371(4) .
C53 H53 0.9300 .
C54 N3 1.389(3) .
C54 H54 0.9300 .
N1 Zn1 2.013(2) .
N3 Zn1 1.989(2) 1_565
N6 Zn2 2.047(2) .
O1 Zn2 1.9433(17) 5_565
O5 Zn1 1.964(2) 3_435
O9 Zn1 1.9780(18) .
Zn1 O5 1.964(2) 3_565
Zn1 N3 1.989(2) 1_545
Zn2 O1 1.9433(17) 6_566
Zn2 O1 1.9433(17) 5_565
Zn2 N6 2.047(2) 2
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_4
O2 C1 C2 C3 161.9(2) .
O1 C1 C2 C3 -20.7(3) .
O2 C1 C2 C7 -18.3(4) .
O1 C1 C2 C7 159.0(2) .
C7 C2 C3 C4 0.9(4) .
C1 C2 C3 C4 -179.3(2) .
C2 C3 C4 C5 -0.8(4) .
C3 C4 C5 O3 -179.9(3) .
C3 C4 C5 C6 -0.4(4) .
O3 C5 C6 C7 -179.0(3) .
C4 C5 C6 C7 1.5(5) .
C5 C6 C7 C2 -1.4(5) .
C3 C2 C7 C6 0.2(4) .
C1 C2 C7 C6 -179.6(3) .
O3 C8 C9 C14 -107.6(3) .
O3 C8 C9 C10 73.0(4) .
C14 C9 C10 C11 -2.4(5) .
C8 C9 C10 C11 177.0(3) .
C14 C9 C10 C15 179.0(3) .
C8 C9 C10 C15 -1.6(5) .
C9 C10 C11 C12 -0.8(5) .
C15 C10 C11 C12 177.7(3) .
C9 C10 C11 C26 -179.4(3) .
C15 C10 C11 C26 -0.8(5) .
C10 C11 C12 C13 3.2(5) .
C26 C11 C12 C13 -178.3(3) .
C10 C11 C12 C16 -175.9(3) .
C26 C11 C12 C16 2.6(5) .
C11 C12 C13 C14 -2.4(5) .
C16 C12 C13 C14 176.7(3) .
C11 C12 C13 C18 -178.6(3) .
C16 C12 C13 C18 0.5(5) .
C10 C9 C14 C13 3.1(5) .
C8 C9 C14 C13 -176.2(3) .
C10 C9 C14 C17 -175.7(3) .
C8 C9 C14 C17 4.9(5) .
C12 C13 C14 C9 -0.7(5) .
C18 C13 C14 C9 175.5(3) .
C12 C13 C14 C17 178.2(3) .
C18 C13 C14 C17 -5.6(5) .
C12 C13 C18 O4 84.4(4) .
C14 C13 C18 O4 -91.8(4) .
O4 C19 C20 C21 174.9(4) .
C24 C19 C20 C21 -1.5(7) .
C19 C20 C21 C22 -0.9(7) .
C20 C21 C22 C23 2.3(6) .
C20 C21 C22 C25 -173.9(4) .
C21 C22 C23 C24 -1.3(6) .
C25 C22 C23 C24 174.8(3) .
C20 C19 C24 C23 2.5(6) .
O4 C19 C24 C23 -173.6(4) .
C22 C23 C24 C19 -1.1(6) .
C23 C22 C25 O6 164.6(3) .
C21 C22 C25 O6 -19.5(5) .
C23 C22 C25 O5 -19.4(5) .
C21 C22 C25 O5 156.6(3) .
C12 C11 C26 O7 -90.5(4) .
C10 C11 C26 O7 88.0(3) .
C32 C27 C28 C29 0.3(5) .
O7 C27 C28 C29 -177.8(3) .
C27 C28 C29 C30 1.0(5) .
C28 C29 C30 C31 -1.1(4) .
C28 C29 C30 C33 175.4(3) .
C29 C30 C31 C32 -0.2(4) .
C33 C30 C31 C32 -176.7(2) .
C28 C27 C32 C31 -1.6(5) .
O7 C27 C32 C31 176.7(3) .
C30 C31 C32 C27 1.5(4) .
C29 C30 C33 O8 -159.0(3) .
C31 C30 C33 O8 17.3(4) .
C29 C30 C33 O9 19.6(4) .
C31 C30 C33 O9 -164.0(2) .
N2 C35 C36 N1 0.5(3) .
N2 C37 C38 C39 85.6(3) .
N2 C37 C38 C43 -97.1(3) .
C43 C38 C39 C40 -3.1(4) .
C37 C38 C39 C40 174.2(2) .
C43 C38 C39 C44 -179.6(2) .
C37 C38 C39 C44 -2.4(4) .
C38 C39 C40 C41 1.5(4) .
C44 C39 C40 C41 178.0(2) .
C38 C39 C40 C51 -171.7(2) .
C44 C39 C40 C51 4.8(4) .
C39 C40 C41 C42 2.1(4) .
C51 C40 C41 C42 175.3(2) .
C39 C40 C41 C45 -173.7(2) .
C51 C40 C41 C45 -0.4(4) .
C40 C41 C42 C43 -4.1(4) .
C45 C41 C42 C43 171.8(2) .
C40 C41 C42 C47 177.8(2) .
C45 C41 C42 C47 -6.3(4) .
C41 C42 C43 C38 2.4(4) .
C47 C42 C43 C38 -179.5(2) .
C41 C42 C43 C46 -176.2(3) .
C47 C42 C43 C46 1.9(4) .
C39 C38 C43 C42 1.1(4) .
C37 C38 C43 C42 -176.1(2) .
C39 C38 C43 C46 179.7(2) .
C37 C38 C43 C46 2.5(4) .
C41 C42 C47 N5 78.7(3) .
C43 C42 C47 N5 -99.4(3) .
N5 C48 C49 N6 -0.6(4) .
C41 C40 C51 N4 -86.1(3) .
C39 C40 C51 N4 87.1(3) .
N4 C53 C54 N3 0.5(3) .
N2 C34 N1 C36 0.0(3) .
N2 C34 N1 Zn1 -169.75(16) .
C35 C36 N1 C34 -0.3(3) .
C35 C36 N1 Zn1 169.10(18) .
N1 C34 N2 C35 0.3(3) .
N1 C34 N2 C37 -178.7(2) .
C36 C35 N2 C34 -0.5(3) .
C36 C35 N2 C37 178.5(2) .
C38 C37 N2 C34 -118.3(3) .
C38 C37 N2 C35 62.9(4) .
N4 C52 N3 C54 0.7(3) .
N4 C52 N3 Zn1 169.38(17) 1_565
C53 C54 N3 C52 -0.8(3) .
C53 C54 N3 Zn1 -168.26(18) 1_565
N3 C52 N4 C53 -0.4(3) .
N3 C52 N4 C51 -175.1(2) .
C54 C53 N4 C52 -0.1(3) .
C54 C53 N4 C51 174.6(2) .
C40 C51 N4 C52 -6.0(4) .
C40 C51 N4 C53 -179.7(2) .
N6 C50 N5 C48 -0.1(3) .
N6 C50 N5 C47 -175.9(3) .
C49 C48 N5 C50 0.4(3) .
C49 C48 N5 C47 176.1(3) .
C42 C47 N5 C50 -152.7(3) .
C42 C47 N5 C48 32.3(4) .
N5 C50 N6 C49 -0.3(3) .
N5 C50 N6 Zn2 164.92(18) .
C48 C49 N6 C50 0.5(3) .
C48 C49 N6 Zn2 -163.6(2) .
O2 C1 O1 Zn2 7.4(3) 5_565
C2 C1 O1 Zn2 -169.89(16) 5_565
C6 C5 O3 C8 -22.8(4) .
C4 C5 O3 C8 156.8(3) .
C9 C8 O3 C5 -165.4(3) .
C20 C19 O4 C18 148.5(4) .
C24 C19 O4 C18 -35.3(5) .
C13 C18 O4 C19 162.7(3) .
O6 C25 O5 Zn1 6.3(4) 3_435
C22 C25 O5 Zn1 -169.4(2) 3_435
C28 C27 O7 C26 7.8(5) .
C32 C27 O7 C26 -170.4(3) .
C11 C26 O7 C27 174.5(3) .
O8 C33 O9 Zn1 2.2(3) .
C30 C33 O9 Zn1 -176.38(17) .
C33 O9 Zn1 O5 -169.49(17) 3_565
C33 O9 Zn1 N3 69.73(19) 1_545
C33 O9 Zn1 N1 -55.9(2) .
C34 N1 Zn1 O5 -2.9(2) 3_565
C36 N1 Zn1 O5 -170.4(2) 3_565
C34 N1 Zn1 O9 -120.7(2) .
C36 N1 Zn1 O9 71.9(2) .
C34 N1 Zn1 N3 117.8(2) 1_545
C36 N1 Zn1 N3 -49.7(2) 1_545
C50 N6 Zn2 O1 71.1(2) 6_566
C49 N6 Zn2 O1 -127.4(2) 6_566
C50 N6 Zn2 O1 -141.8(2) 5_565
C49 N6 Zn2 O1 19.7(3) 5_565
C50 N6 Zn2 N6 -35.04(18) 2
C49 N6 Zn2 N6 126.4(3) 2
