#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:49:02 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180483 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/52/7215231.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_7215231
loop_
_publ_author_name
'Li, Ming'
'Liu, Lu'
'Zhang, Lin'
'Lv, Xiaofeng'
'Ding, Jie'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Novel coordination polymers of Zn(ii) and Cd(ii) tuned by different
 aromatic polycarboxylates: synthesis, structures and photocatalytic
 properties
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              6408
_journal_paper_doi               10.1039/c4ce00093e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C56 H46 N8 O12 Zn3, 6(O)'
_chemical_formula_sum            'C56 H58 N8 O18 Zn3'
_chemical_formula_weight         1327.21
_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                61.88(3)
_cell_angle_beta                 83.98(3)
_cell_angle_gamma                86.35(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4806(19)
_cell_length_b                   18.127(4)
_cell_length_c                   18.693(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2817.3(13)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29863
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.349
_exptl_absorpt_correction_T_max  0.7557
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.349
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         10472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2129
_reflns_number_gt                8812
_reflns_number_total             10472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00093e2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7215230--7215235.cif.'
_cod_original_cell_volume        2817.3(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215231
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 0.35643(6) 0.92813(3) -0.12946(3) 0.02458(18) Uani 1 1 d .
Zn2 Zn 0.65832(6) 0.91931(3) 0.35752(3) 0.02564(18) Uani 1 1 d .
Zn3 Zn 0.48901(6) 0.49966(3) 0.25516(3) 0.03036(19) Uani 1 1 d .
O1 O 0.3575(4) 0.5455(2) 0.3104(2) 0.0405(9) Uani 1 1 d .
O2 O 0.2797(7) 0.6102(3) 0.3800(3) 0.089(2) Uani 1 1 d .
O3 O 0.3384(5) 0.7794(3) 0.0037(2) 0.0550(12) Uani 1 1 d .
O4 O 0.4279(4) 0.9007(2) -0.0268(2) 0.0388(9) Uani 1 1 d .
O5 O 0.6286(4) 0.9481(2) 0.1783(2) 0.0389(9) Uani 1 1 d .
O6 O 0.5819(4) 0.8584(2) 0.3092(2) 0.0371(9) Uani 1 1 d .
O7 O 0.6405(4) 0.5493(2) -0.2162(2) 0.0355(8) Uani 1 1 d .
O8 O 0.6633(5) 0.5955(2) -0.1274(2) 0.0545(12) Uani 1 1 d .
O9 O 0.5701(4) 0.8997(2) -0.5351(2) 0.0404(9) Uani 1 1 d .
O10 O 0.6695(5) 0.7789(3) -0.5092(2) 0.0566(12) Uani 1 1 d .
O11 O 0.4139(5) 0.9629(2) -0.3086(2) 0.0440(10) Uani 1 1 d .
O12 O 0.4861(4) 0.8804(2) -0.1867(2) 0.0311(8) Uani 1 1 d .
N1 N -0.3890(5) 0.5881(3) 0.1664(2) 0.0313(10) Uani 1 1 d .
N2 N -0.3075(5) 0.6928(3) 0.0497(3) 0.0394(11) Uani 1 1 d .
N3 N -0.0373(5) 0.8625(3) -0.1584(3) 0.0357(10) Uani 1 1 d .
N4 N 0.1547(4) 0.9113(3) -0.1393(3) 0.0310(10) Uani 1 1 d .
N5 N 0.8682(4) 0.9282(3) 0.3510(3) 0.0315(10) Uani 1 1 d .
N6 N 1.0964(5) 0.8961(3) 0.3580(3) 0.0372(10) Uani 1 1 d .
N7 N 1.2490(5) 0.6635(3) 0.5670(3) 0.0334(10) Uani 1 1 d .
N8 N 1.3743(5) 0.5842(3) 0.6713(3) 0.0328(10) Uani 1 1 d .
C1 C 0.1850(7) 0.7848(4) -0.1604(4) 0.0516(16) Uani 1 1 d .
H1A H 0.1910 0.7951 -0.2159 0.077 Uiso 1 1 calc R
H1B H 0.1389 0.7326 -0.1259 0.077 Uiso 1 1 calc R
H1C H 0.2788 0.7824 -0.1443 0.077 Uiso 1 1 calc R
C2 C 0.1023(5) 0.8532(3) -0.1527(3) 0.0312(11) Uani 1 1 d .
C3 C 0.0403(5) 0.9595(3) -0.1327(3) 0.0342(12) Uani 1 1 d .
C4 C 0.0328(7) 1.0243(4) -0.1130(4) 0.0539(17) Uani 1 1 d .
H4 H 0.1142 1.0446 -0.1050 0.065 Uiso 1 1 calc R
C5 C -0.0972(8) 1.0573(4) -0.1056(6) 0.074(2) Uani 1 1 d .
H5 H -0.1055 1.0998 -0.0908 0.089 Uiso 1 1 calc R
C6 C -0.2208(8) 1.0277(5) -0.1204(6) 0.084(3) Uani 1 1 d .
H6 H -0.3080 1.0528 -0.1165 0.101 Uiso 1 1 calc R
C7 C -0.2165(7) 0.9637(4) -0.1401(4) 0.060(2) Uani 1 1 d .
H7 H -0.2974 0.9443 -0.1496 0.072 Uiso 1 1 calc R
C8 C -0.0811(6) 0.9298(3) -0.1450(3) 0.0367(12) Uani 1 1 d .
C9 C -0.1318(6) 0.8061(4) -0.1671(3) 0.0436(14) Uani 1 1 d .
H9A H -0.0835 0.7860 -0.2031 0.052 Uiso 1 1 calc R
H9B H -0.2160 0.8371 -0.1917 0.052 Uiso 1 1 calc R
C10 C -0.1760(6) 0.7309(4) -0.0846(3) 0.0399(13) Uani 1 1 d .
H10A H -0.2092 0.6867 -0.0936 0.048 Uiso 1 1 calc R
H10B H -0.0941 0.7095 -0.0531 0.048 Uiso 1 1 calc R
C11 C -0.2903(6) 0.7544(4) -0.0375(3) 0.0410(13) Uani 1 1 d .
H11A H -0.2689 0.8083 -0.0424 0.049 Uiso 1 1 calc R
H11B H -0.3793 0.7603 -0.0611 0.049 Uiso 1 1 calc R
C12 C -0.0842(9) 0.7342(5) 0.1773(5) 0.072(2) Uani 1 1 d .
H12 H -0.0142 0.7685 0.1763 0.086 Uiso 1 1 calc R
C13 C -0.1329(8) 0.7477(4) 0.1057(4) 0.0577(18) Uani 1 1 d .
H13 H -0.0980 0.7910 0.0562 0.069 Uiso 1 1 calc R
C14 C -0.2346(6) 0.6955(4) 0.1089(3) 0.0423(14) Uani 1 1 d .
C15 C -0.2367(7) 0.6158(4) 0.2551(4) 0.0473(15) Uani 1 1 d .
H15 H -0.2689 0.5710 0.3042 0.057 Uiso 1 1 calc R
C16 C -0.1386(8) 0.6687(5) 0.2534(4) 0.066(2) Uani 1 1 d .
H16 H -0.1074 0.6620 0.3017 0.079 Uiso 1 1 calc R
C17 C -0.2883(6) 0.6295(3) 0.1824(3) 0.0396(13) Uani 1 1 d .
C18 C -0.3968(6) 0.6273(3) 0.0855(3) 0.0338(12) Uani 1 1 d .
C19 C -0.4923(7) 0.6051(4) 0.0414(3) 0.0454(15) Uani 1 1 d .
H19A H -0.5603 0.6496 0.0173 0.068 Uiso 1 1 calc R
H19B H -0.5409 0.5546 0.0787 0.068 Uiso 1 1 calc R
H19C H -0.4378 0.5967 -0.0005 0.068 Uiso 1 1 calc R
C20 C 0.3957(6) 0.8255(3) 0.0233(3) 0.0328(12) Uani 1 1 d .
C21 C 0.4267(5) 0.7948(3) 0.1103(3) 0.0271(10) Uani 1 1 d .
C22 C 0.5014(5) 0.8447(3) 0.1306(3) 0.0268(10) Uani 1 1 d .
H22 H 0.5395 0.8946 0.0898 0.032 Uiso 1 1 calc R
C23 C 0.5197(5) 0.8204(3) 0.2123(3) 0.0244(10) Uani 1 1 d .
C24 C 0.5833(5) 0.8800(3) 0.2339(3) 0.0273(10) Uani 1 1 d .
C25 C 0.4674(5) 0.7447(3) 0.2724(3) 0.0283(11) Uani 1 1 d .
H25 H 0.4787 0.7285 0.3267 0.034 Uiso 1 1 calc R
C26 C 0.3976(5) 0.6920(3) 0.2523(3) 0.0261(10) Uani 1 1 d .
C27 C 0.3767(5) 0.7179(3) 0.1714(3) 0.0303(11) Uani 1 1 d .
H27 H 0.3289 0.6836 0.1579 0.036 Uiso 1 1 calc R
C28 C 0.3409(6) 0.6103(3) 0.3192(3) 0.0334(12) Uani 1 1 d .
C29 C 0.6347(6) 0.6058(3) -0.1930(3) 0.0311(11) Uani 1 1 d .
C30 C 0.6114(5) 0.7179(3) -0.3393(3) 0.0286(11) Uani 1 1 d .
H30 H 0.6429 0.6788 -0.3565 0.034 Uiso 1 1 calc R
C31 C 0.5955(5) 0.6946(3) -0.2566(3) 0.0268(10) Uani 1 1 d .
C32 C 0.5514(5) 0.7531(3) -0.2307(3) 0.0289(11) Uani 1 1 d .
H32 H 0.5430 0.7375 -0.1754 0.035 Uiso 1 1 calc R
C33 C 0.5197(5) 0.8348(3) -0.2867(3) 0.0251(10) Uani 1 1 d .
C34 C 0.5325(5) 0.8577(3) -0.3704(3) 0.0284(11) Uani 1 1 d .
H34 H 0.5087 0.9119 -0.4081 0.034 Uiso 1 1 calc R
C35 C 0.5804(5) 0.7999(3) -0.3966(3) 0.0286(11) Uani 1 1 d .
C36 C 0.6096(6) 0.8261(3) -0.4858(3) 0.0360(12) Uani 1 1 d .
C37 C 0.4709(5) 0.8977(3) -0.2592(3) 0.0237(10) Uani 1 1 d .
C38 C 1.4784(6) 0.6059(4) 0.5342(3) 0.0430(14) Uani 1 1 d .
H38A H 1.5312 0.6564 0.5032 0.065 Uiso 1 1 calc R
H38B H 1.4329 0.5931 0.4980 0.065 Uiso 1 1 calc R
H38C H 1.5417 0.5608 0.5645 0.065 Uiso 1 1 calc R
C39 C 1.3686(5) 0.6176(3) 0.5917(3) 0.0296(11) Uani 1 1 d .
C40 C 1.2501(6) 0.6095(3) 0.7015(3) 0.0353(12) Uani 1 1 d .
C41 C 1.1993(7) 0.5914(4) 0.7809(4) 0.0467(15) Uani 1 1 d .
H41 H 1.2509 0.5578 0.8250 0.056 Uiso 1 1 calc R
C42 C 1.0714(7) 0.6251(4) 0.7906(4) 0.0540(17) Uani 1 1 d .
H42 H 1.0372 0.6161 0.8425 0.065 Uiso 1 1 calc R
C43 C 0.9900(7) 0.6724(4) 0.7262(4) 0.0512(16) Uani 1 1 d .
H43 H 0.9012 0.6921 0.7363 0.061 Uiso 1 1 calc R
C44 C 1.0374(6) 0.6907(4) 0.6480(4) 0.0457(14) Uani 1 1 d .
H44 H 0.9832 0.7230 0.6047 0.055 Uiso 1 1 calc R
C45 C 1.1716(6) 0.6585(3) 0.6362(3) 0.0348(12) Uani 1 1 d .
C46 C 1.2090(6) 0.7138(3) 0.4837(3) 0.0385(13) Uani 1 1 d .
H46A H 1.1070 0.7225 0.4846 0.046 Uiso 1 1 calc R
H46B H 1.2356 0.6840 0.4526 0.046 Uiso 1 1 calc R
C47 C 1.2345(6) 0.8549(4) 0.3575(3) 0.0461(15) Uani 1 1 d .
H47A H 1.3054 0.8974 0.3272 0.055 Uiso 1 1 calc R
H47B H 1.2297 0.8220 0.3293 0.055 Uiso 1 1 calc R
C48 C 1.2815(6) 0.7979(3) 0.4428(3) 0.0390(13) Uani 1 1 d .
H48A H 1.3834 0.7889 0.4390 0.047 Uiso 1 1 calc R
H48B H 1.2603 0.8256 0.4763 0.047 Uiso 1 1 calc R
C49 C 0.9466(7) 0.8100(4) 0.3246(4) 0.0535(16) Uani 1 1 d .
H49A H 0.8604 0.7817 0.3534 0.080 Uiso 1 1 calc R
H49B H 1.0248 0.7708 0.3399 0.080 Uiso 1 1 calc R
H49C H 0.9395 0.8337 0.2671 0.080 Uiso 1 1 calc R
C50 C 0.9694(6) 0.8763(3) 0.3450(3) 0.0340(12) Uani 1 1 d .
C51 C 0.9325(5) 0.9839(3) 0.3689(3) 0.0306(11) Uani 1 1 d .
C52 C 0.8759(7) 1.0486(4) 0.3822(4) 0.0453(14) Uani 1 1 d .
H52 H 0.7792 1.0609 0.3815 0.054 Uiso 1 1 calc R
C53 C 0.9700(8) 1.0946(4) 0.3968(5) 0.0623(19) Uani 1 1 d .
H53 H 0.9360 1.1398 0.4046 0.075 Uiso 1 1 calc R
C54 C 1.1151(8) 1.0744(5) 0.4000(5) 0.067(2) Uani 1 1 d .
H54 H 1.1748 1.1065 0.4103 0.081 Uiso 1 1 calc R
C55 C 1.1713(7) 1.0096(4) 0.3887(4) 0.0533(17) Uani 1 1 d .
H55 H 1.2677 0.9964 0.3911 0.064 Uiso 1 1 calc R
C56 C 1.0768(6) 0.9639(4) 0.3730(3) 0.0375(12) Uani 1 1 d .
O13 O 0.2035(7) 0.4739(4) 0.5368(4) 0.099(2) Uani 1 1 d .
O14 O 0.1369(7) 0.3491(4) 0.4959(4) 0.102(2) Uani 1 1 d .
O15 O 0.8209(15) 0.4774(7) 0.0068(5) 0.210(6) Uani 1 1 d .
O16 O 0.1077(8) 0.5537(5) 0.1915(6) 0.131(3) Uani 1 1 d .
O17 O 0.1184(10) 0.6619(7) 0.0306(6) 0.176(4) Uani 1 1 d .
O18 O 0.0257(9) 0.4894(5) 0.3748(5) 0.128(3) 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
O4 Zn1 O12 108.85(16) . .
O4 Zn1 O5 97.08(16) . 2_675
O12 Zn1 O5 112.74(15) . 2_675
O4 Zn1 N4 122.74(17) . .
O12 Zn1 N4 110.70(16) . .
O5 Zn1 N4 103.79(17) 2_675 .
O6 Zn2 O9 116.67(17) . 1_556
O6 Zn2 O11 111.03(17) . 2_675
O9 Zn2 O11 90.17(16) 1_556 2_675
O6 Zn2 N5 118.57(17) . .
O9 Zn2 N5 111.16(18) 1_556 .
O11 Zn2 N5 104.86(18) 2_675 .
O1 Zn3 O7 100.93(16) . 2_665
O1 Zn3 N1 111.56(16) . 1_655
O7 Zn3 N1 113.71(16) 2_665 1_655
O1 Zn3 N8 112.93(18) . 2_766
O7 Zn3 N8 113.08(16) 2_665 2_766
N1 Zn3 N8 104.91(18) 1_655 2_766
C28 O1 Zn3 139.2(4) . .
C20 O4 Zn1 108.4(3) . .
C24 O5 Zn1 150.7(3) . 2_675
C24 O6 Zn2 127.1(3) . .
C29 O7 Zn3 137.0(4) . 2_665
C36 O9 Zn2 105.1(3) . 1_554
C37 O11 Zn2 158.2(4) . 2_675
C37 O12 Zn1 120.8(3) . .
C18 N1 C17 106.8(4) . .
C18 N1 Zn3 130.4(4) . 1_455
C17 N1 Zn3 122.1(3) . 1_455
C18 N2 C14 109.0(4) . .
C18 N2 C11 127.1(5) . .
C14 N2 C11 123.8(5) . .
C2 N3 C8 107.3(4) . .
C2 N3 C9 126.8(5) . .
C8 N3 C9 125.5(5) . .
C2 N4 C3 106.1(4) . .
C2 N4 Zn1 128.4(4) . .
C3 N4 Zn1 125.5(3) . .
C50 N5 C51 107.3(4) . .
C50 N5 Zn2 128.9(4) . .
C51 N5 Zn2 122.7(3) . .
C50 N6 C56 108.5(5) . .
C50 N6 C47 128.0(5) . .
C56 N6 C47 123.5(5) . .
C39 N7 C45 106.7(4) . .
C39 N7 C46 128.0(4) . .
C45 N7 C46 125.2(4) . .
C39 N8 C40 106.5(4) . .
C39 N8 Zn3 130.8(4) . 2_766
C40 N8 Zn3 122.2(3) . 2_766
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N4 C2 N3 112.0(5) . .
N4 C2 C1 125.6(5) . .
N3 C2 C1 122.4(5) . .
N4 C3 C8 108.6(5) . .
N4 C3 C4 130.5(5) . .
C8 C3 C4 120.9(5) . .
C5 C4 C3 117.8(7) . .
C5 C4 H4 121.1 . .
C3 C4 H4 121.1 . .
C4 C5 C6 120.8(7) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C7 C6 C5 122.6(6) . .
C7 C6 H6 118.7 . .
C5 C6 H6 118.7 . .
C6 C7 C8 114.9(7) . .
C6 C7 H7 122.5 . .
C8 C7 H7 122.5 . .
C3 C8 N3 105.9(5) . .
C3 C8 C7 123.0(6) . .
N3 C8 C7 131.0(6) . .
N3 C9 C10 111.9(4) . .
N3 C9 H9A 109.2 . .
C10 C9 H9A 109.2 . .
N3 C9 H9B 109.2 . .
C10 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
C11 C10 C9 111.6(5) . .
C11 C10 H10A 109.3 . .
C9 C10 H10A 109.3 . .
C11 C10 H10B 109.3 . .
C9 C10 H10B 109.3 . .
H10A C10 H10B 108.0 . .
N2 C11 C10 113.3(5) . .
N2 C11 H11A 108.9 . .
C10 C11 H11A 108.9 . .
N2 C11 H11B 108.9 . .
C10 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
C13 C12 C16 121.3(6) . .
C13 C12 H12 119.3 . .
C16 C12 H12 119.3 . .
C12 C13 C14 118.1(7) . .
C12 C13 H13 121.0 . .
C14 C13 H13 121.0 . .
C13 C14 N2 132.8(6) . .
C13 C14 C17 122.2(6) . .
N2 C14 C17 105.0(5) . .
C16 C15 C17 119.4(6) . .
C16 C15 H15 120.3 . .
C17 C15 H15 120.3 . .
C15 C16 C12 119.6(6) . .
C15 C16 H16 120.2 . .
C12 C16 H16 120.2 . .
N1 C17 C15 131.7(5) . .
N1 C17 C14 109.0(5) . .
C15 C17 C14 119.3(5) . .
N1 C18 N2 110.2(5) . .
N1 C18 C19 125.5(5) . .
N2 C18 C19 124.3(5) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O3 C20 O4 122.8(5) . .
O3 C20 C21 120.3(5) . .
O4 C20 C21 116.9(5) . .
C22 C21 C27 119.4(4) . .
C22 C21 C20 119.8(4) . .
C27 C21 C20 120.7(5) . .
C21 C22 C23 120.5(4) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C25 C23 C22 119.5(4) . .
C25 C23 C24 120.6(4) . .
C22 C23 C24 119.7(4) . .
O5 C24 O6 124.3(5) . .
O5 C24 C23 119.1(4) . .
O6 C24 C23 116.6(4) . .
C23 C25 C26 120.5(4) . .
C23 C25 H25 119.7 . .
C26 C25 H25 119.7 . .
C27 C26 C25 119.4(4) . .
C27 C26 C28 121.3(4) . .
C25 C26 C28 119.3(4) . .
C26 C27 C21 120.7(5) . .
C26 C27 H27 119.7 . .
C21 C27 H27 119.7 . .
O2 C28 O1 122.8(5) . .
O2 C28 C26 117.8(5) . .
O1 C28 C26 119.4(4) . .
O8 C29 O7 125.6(5) . .
O8 C29 C31 118.2(5) . .
O7 C29 C31 116.1(4) . .
C31 C30 C35 120.3(5) . .
C31 C30 H30 119.8 . .
C35 C30 H30 119.8 . .
C32 C31 C30 120.1(4) . .
C32 C31 C29 118.8(4) . .
C30 C31 C29 121.1(4) . .
C31 C32 C33 120.4(4) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C32 C33 C34 119.3(5) . .
C32 C33 C37 120.7(4) . .
C34 C33 C37 120.0(4) . .
C35 C34 C33 120.3(5) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C34 C35 C30 119.5(4) . .
C34 C35 C36 120.7(5) . .
C30 C35 C36 119.7(5) . .
O10 C36 O9 122.1(5) . .
O10 C36 C35 121.1(5) . .
O9 C36 C35 116.7(5) . .
O11 C37 O12 124.2(4) . .
O11 C37 C33 117.6(4) . .
O12 C37 C33 118.2(4) . .
C39 C38 H38A 109.5 . .
C39 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C39 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N8 C39 N7 112.1(4) . .
N8 C39 C38 125.3(5) . .
N7 C39 C38 122.6(4) . .
C45 C40 N8 107.7(5) . .
C45 C40 C41 121.1(5) . .
N8 C40 C41 131.2(5) . .
C42 C41 C40 117.0(6) . .
C42 C41 H41 121.5 . .
C40 C41 H41 121.5 . .
C41 C42 C43 122.5(6) . .
C41 C42 H42 118.7 . .
C43 C42 H42 118.7 . .
C44 C43 C42 121.5(6) . .
C44 C43 H43 119.3 . .
C42 C43 H43 119.3 . .
C43 C44 C45 117.0(6) . .
C43 C44 H44 121.5 . .
C45 C44 H44 121.5 . .
C40 C45 N7 107.0(5) . .
C40 C45 C44 120.9(5) . .
N7 C45 C44 132.0(5) . .
N7 C46 C48 111.0(4) . .
N7 C46 H46A 109.4 . .
C48 C46 H46A 109.4 . .
N7 C46 H46B 109.4 . .
C48 C46 H46B 109.4 . .
H46A C46 H46B 108.0 . .
N6 C47 C48 113.5(5) . .
N6 C47 H47A 108.9 . .
C48 C47 H47A 108.9 . .
N6 C47 H47B 108.9 . .
C48 C47 H47B 108.9 . .
H47A C47 H47B 107.7 . .
C46 C48 C47 112.6(5) . .
C46 C48 H48A 109.1 . .
C47 C48 H48A 109.1 . .
C46 C48 H48B 109.1 . .
C47 C48 H48B 109.1 . .
H48A C48 H48B 107.8 . .
C50 C49 H49A 109.5 . .
C50 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C50 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N5 C50 N6 110.1(5) . .
N5 C50 C49 124.6(5) . .
N6 C50 C49 125.3(5) . .
C52 C51 N5 130.8(5) . .
C52 C51 C56 121.1(5) . .
N5 C51 C56 108.1(5) . .
C51 C52 C53 116.9(6) . .
C51 C52 H52 121.6 . .
C53 C52 H52 121.6 . .
C52 C53 C54 121.4(7) . .
C52 C53 H53 119.3 . .
C54 C53 H53 119.3 . .
C55 C54 C53 122.1(6) . .
C55 C54 H54 118.9 . .
C53 C54 H54 118.9 . .
C54 C55 C56 116.4(6) . .
C54 C55 H55 121.8 . .
C56 C55 H55 121.8 . .
N6 C56 C51 106.0(5) . .
N6 C56 C55 132.0(6) . .
C51 C56 C55 122.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.928(3) .
Zn1 O12 1.966(3) .
Zn1 O5 1.993(4) 2_675
Zn1 N4 1.997(4) .
Zn2 O6 1.934(3) .
Zn2 O9 1.967(4) 1_556
Zn2 O11 1.991(4) 2_675
Zn2 N5 1.993(4) .
Zn3 O1 1.929(4) .
Zn3 O7 1.940(4) 2_665
Zn3 N1 1.997(4) 1_655
Zn3 N8 2.008(4) 2_766
O1 C28 1.258(6) .
O2 C28 1.220(6) .
O3 C20 1.232(7) .
O4 C20 1.272(6) .
O5 C24 1.245(6) .
O5 Zn1 1.993(4) 2_675
O6 C24 1.268(6) .
O7 C29 1.282(6) .
O7 Zn3 1.940(4) 2_665
O8 C29 1.208(6) .
O9 C36 1.273(7) .
O9 Zn2 1.967(4) 1_554
O10 C36 1.218(7) .
O11 C37 1.239(6) .
O11 Zn2 1.991(4) 2_675
O12 C37 1.260(6) .
N1 C18 1.342(7) .
N1 C17 1.388(7) .
N1 Zn3 1.997(4) 1_455
N2 C18 1.354(7) .
N2 C14 1.386(7) .
N2 C11 1.477(7) .
N3 C2 1.333(7) .
N3 C8 1.388(7) .
N3 C9 1.475(7) .
N4 C2 1.326(6) .
N4 C3 1.381(6) .
N5 C50 1.336(7) .
N5 C51 1.392(6) .
N6 C50 1.356(7) .
N6 C56 1.382(7) .
N6 C47 1.466(7) .
N7 C39 1.349(7) .
N7 C45 1.386(7) .
N7 C46 1.464(7) .
N8 C39 1.321(6) .
N8 C40 1.397(7) .
N8 Zn3 2.008(4) 2_766
C1 C2 1.480(8) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C3 C8 1.384(8) .
C3 C4 1.385(8) .
C4 C5 1.358(9) .
C4 H4 0.9300 .
C5 C6 1.424(12) .
C5 H5 0.9300 .
C6 C7 1.370(11) .
C6 H6 0.9300 .
C7 C8 1.401(8) .
C7 H7 0.9300 .
C9 C10 1.539(8) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.492(8) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.368(10) .
C12 C16 1.426(10) .
C12 H12 0.9300 .
C13 C14 1.371(8) .
C13 H13 0.9300 .
C14 C17 1.399(8) .
C15 C16 1.366(9) .
C15 C17 1.398(8) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C18 C19 1.475(7) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.505(7) .
C21 C22 1.388(7) .
C21 C27 1.393(7) .
C22 C23 1.403(7) .
C22 H22 0.9300 .
C23 C25 1.382(7) .
C23 C24 1.497(6) .
C25 C26 1.400(7) .
C25 H25 0.9300 .
C26 C27 1.389(7) .
C26 C28 1.504(7) .
C27 H27 0.9300 .
C29 C31 1.535(7) .
C30 C31 1.390(7) .
C30 C35 1.398(7) .
C30 H30 0.9300 .
C31 C32 1.386(7) .
C32 C33 1.389(7) .
C32 H32 0.9300 .
C33 C34 1.409(7) .
C33 C37 1.489(6) .
C34 C35 1.385(7) .
C34 H34 0.9300 .
C35 C36 1.503(7) .
C38 C39 1.496(7) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C40 C45 1.384(8) .
C40 C41 1.398(8) .
C41 C42 1.357(9) .
C41 H41 0.9300 .
C42 C43 1.385(10) .
C42 H42 0.9300 .
C43 C44 1.367(9) .
C43 H43 0.9300 .
C44 C45 1.406(8) .
C44 H44 0.9300 .
C46 C48 1.518(8) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.533(8) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.455(8) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C51 C52 1.376(8) .
C51 C56 1.393(7) .
C52 C53 1.388(9) .
C52 H52 0.9300 .
C53 C54 1.401(10) .
C53 H53 0.9300 .
C54 C55 1.357(10) .
C54 H54 0.9300 .
C55 C56 1.398(8) .
C55 H55 0.9300 .
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
O7 Zn3 O1 C28 -139.1(6) 2_665
N1 Zn3 O1 C28 -18.0(6) 1_655
N8 Zn3 O1 C28 99.9(6) 2_766
O12 Zn1 O4 C20 -79.1(4) .
O5 Zn1 O4 C20 163.9(3) 2_675
N4 Zn1 O4 C20 52.5(4) .
O9 Zn2 O6 C24 153.2(4) 1_556
O11 Zn2 O6 C24 51.9(5) 2_675
N5 Zn2 O6 C24 -69.6(5) .
O4 Zn1 O12 C37 -172.0(3) .
O5 Zn1 O12 C37 -65.5(4) 2_675
N4 Zn1 O12 C37 50.3(4) .
O4 Zn1 N4 C2 -106.4(4) .
O12 Zn1 N4 C2 24.4(5) .
O5 Zn1 N4 C2 145.6(4) 2_675
O4 Zn1 N4 C3 73.2(4) .
O12 Zn1 N4 C3 -156.0(4) .
O5 Zn1 N4 C3 -34.8(4) 2_675
O6 Zn2 N5 C50 -26.8(5) .
O9 Zn2 N5 C50 112.6(4) 1_556
O11 Zn2 N5 C50 -151.3(4) 2_675
O6 Zn2 N5 C51 166.7(4) .
O9 Zn2 N5 C51 -53.9(4) 1_556
O11 Zn2 N5 C51 42.2(4) 2_675
C3 N4 C2 N3 2.4(6) .
Zn1 N4 C2 N3 -177.9(3) .
C3 N4 C2 C1 -177.2(5) .
Zn1 N4 C2 C1 2.5(8) .
C8 N3 C2 N4 -2.1(6) .
C9 N3 C2 N4 -175.2(5) .
C8 N3 C2 C1 177.5(5) .
C9 N3 C2 C1 4.4(9) .
C2 N4 C3 C8 -1.7(6) .
Zn1 N4 C3 C8 178.6(4) .
C2 N4 C3 C4 174.7(6) .
Zn1 N4 C3 C4 -5.0(8) .
N4 C3 C4 C5 -175.6(6) .
C8 C3 C4 C5 0.3(10) .
C3 C4 C5 C6 -1.9(12) .
C4 C5 C6 C7 2.0(14) .
C5 C6 C7 C8 -0.2(12) .
N4 C3 C8 N3 0.5(6) .
C4 C3 C8 N3 -176.3(5) .
N4 C3 C8 C7 178.2(5) .
C4 C3 C8 C7 1.4(9) .
C2 N3 C8 C3 1.0(6) .
C9 N3 C8 C3 174.2(5) .
C2 N3 C8 C7 -176.5(6) .
C9 N3 C8 C7 -3.3(10) .
C6 C7 C8 C3 -1.4(10) .
C6 C7 C8 N3 175.7(7) .
C2 N3 C9 C10 82.3(7) .
C8 N3 C9 C10 -89.6(7) .
N3 C9 C10 C11 78.3(6) .
C18 N2 C11 C10 -92.5(7) .
C14 N2 C11 C10 89.5(7) .
C9 C10 C11 N2 -163.5(5) .
C16 C12 C13 C14 -0.9(13) .
C12 C13 C14 N2 178.3(7) .
C12 C13 C14 C17 -0.4(11) .
C18 N2 C14 C13 179.4(7) .
C11 N2 C14 C13 -2.3(11) .
C18 N2 C14 C17 -1.7(6) .
C11 N2 C14 C17 176.6(5) .
C17 C15 C16 C12 -3.6(12) .
C13 C12 C16 C15 3.0(13) .
C18 N1 C17 C15 -179.6(6) .
Zn3 N1 C17 C15 8.6(9) 1_455
C18 N1 C17 C14 0.2(6) .
Zn3 N1 C17 C14 -171.6(4) 1_455
C16 C15 C17 N1 -177.9(7) .
C16 C15 C17 C14 2.3(10) .
C13 C14 C17 N1 179.9(6) .
N2 C14 C17 N1 0.9(7) .
C13 C14 C17 C15 -0.2(10) .
N2 C14 C17 C15 -179.3(5) .
C17 N1 C18 N2 -1.3(6) .
Zn3 N1 C18 N2 169.6(4) 1_455
C17 N1 C18 C19 -179.0(5) .
Zn3 N1 C18 C19 -8.2(8) 1_455
C14 N2 C18 N1 1.9(6) .
C11 N2 C18 N1 -176.3(5) .
C14 N2 C18 C19 179.7(5) .
C11 N2 C18 C19 1.5(9) .
Zn1 O4 C20 O3 5.2(7) .
Zn1 O4 C20 C21 -173.0(3) .
O3 C20 C21 C22 174.9(5) .
O4 C20 C21 C22 -6.9(7) .
O3 C20 C21 C27 -7.5(8) .
O4 C20 C21 C27 170.7(5) .
C27 C21 C22 C23 -3.6(7) .
C20 C21 C22 C23 174.1(4) .
C21 C22 C23 C25 2.5(7) .
C21 C22 C23 C24 -171.9(4) .
Zn1 O5 C24 O6 -43.2(11) 2_675
Zn1 O5 C24 C23 133.8(6) 2_675
Zn2 O6 C24 O5 -4.4(8) .
Zn2 O6 C24 C23 178.6(3) .
C25 C23 C24 O5 -179.5(5) .
C22 C23 C24 O5 -5.2(7) .
C25 C23 C24 O6 -2.3(7) .
C22 C23 C24 O6 172.0(4) .
C22 C23 C25 C26 0.5(7) .
C24 C23 C25 C26 174.8(4) .
C23 C25 C26 C27 -2.3(7) .
C23 C25 C26 C28 -179.6(5) .
C25 C26 C27 C21 1.1(7) .
C28 C26 C27 C21 178.4(5) .
C22 C21 C27 C26 1.8(7) .
C20 C21 C27 C26 -175.8(5) .
Zn3 O1 C28 O2 -151.3(6) .
Zn3 O1 C28 C26 29.1(9) .
C27 C26 C28 O2 -134.1(6) .
C25 C26 C28 O2 43.2(8) .
C27 C26 C28 O1 45.6(8) .
C25 C26 C28 O1 -137.2(5) .
Zn3 O7 C29 O8 122.1(6) 2_665
Zn3 O7 C29 C31 -61.4(7) 2_665
C35 C30 C31 C32 -1.3(8) .
C35 C30 C31 C29 -177.5(5) .
O8 C29 C31 C32 -19.8(8) .
O7 C29 C31 C32 163.3(5) .
O8 C29 C31 C30 156.4(5) .
O7 C29 C31 C30 -20.4(7) .
C30 C31 C32 C33 1.5(8) .
C29 C31 C32 C33 177.8(4) .
C31 C32 C33 C34 0.1(7) .
C31 C32 C33 C37 179.4(5) .
C32 C33 C34 C35 -1.9(7) .
C37 C33 C34 C35 178.8(4) .
C33 C34 C35 C30 2.2(7) .
C33 C34 C35 C36 -173.3(5) .
C31 C30 C35 C34 -0.5(8) .
C31 C30 C35 C36 175.0(5) .
Zn2 O9 C36 O10 -10.3(7) 1_554
Zn2 O9 C36 C35 168.9(4) 1_554
C34 C35 C36 O10 169.9(5) .
C30 C35 C36 O10 -5.5(8) .
C34 C35 C36 O9 -9.3(8) .
C30 C35 C36 O9 175.3(5) .
Zn2 O11 C37 O12 20.4(14) 2_675
Zn2 O11 C37 C33 -161.8(8) 2_675
Zn1 O12 C37 O11 26.1(7) .
Zn1 O12 C37 C33 -151.7(3) .
C32 C33 C37 O11 -163.9(5) .
C34 C33 C37 O11 15.4(7) .
C32 C33 C37 O12 14.0(7) .
C34 C33 C37 O12 -166.7(4) .
C40 N8 C39 N7 0.0(6) .
Zn3 N8 C39 N7 171.9(3) 2_766
C40 N8 C39 C38 -178.8(5) .
Zn3 N8 C39 C38 -6.9(8) 2_766
C45 N7 C39 N8 -0.4(6) .
C46 N7 C39 N8 175.9(5) .
C45 N7 C39 C38 178.4(5) .
C46 N7 C39 C38 -5.2(8) .
C39 N8 C40 C45 0.4(6) .
Zn3 N8 C40 C45 -172.3(3) 2_766
C39 N8 C40 C41 178.5(6) .
Zn3 N8 C40 C41 5.8(8) 2_766
C45 C40 C41 C42 -1.0(9) .
N8 C40 C41 C42 -178.9(6) .
C40 C41 C42 C43 2.8(10) .
C41 C42 C43 C44 -2.8(11) .
C42 C43 C44 C45 0.8(10) .
N8 C40 C45 N7 -0.7(6) .
C41 C40 C45 N7 -179.0(5) .
N8 C40 C45 C44 177.5(5) .
C41 C40 C45 C44 -0.9(9) .
C39 N7 C45 C40 0.7(6) .
C46 N7 C45 C40 -175.8(5) .
C39 N7 C45 C44 -177.2(6) .
C46 N7 C45 C44 6.3(9) .
C43 C44 C45 C40 1.0(9) .
C43 C44 C45 N7 178.6(6) .
C39 N7 C46 C48 -80.1(7) .
C45 N7 C46 C48 95.6(6) .
C50 N6 C47 C48 -103.1(7) .
C56 N6 C47 C48 76.6(7) .
N7 C46 C48 C47 -176.0(5) .
N6 C47 C48 C46 79.0(7) .
C51 N5 C50 N6 -0.1(6) .
Zn2 N5 C50 N6 -168.2(3) .
C51 N5 C50 C49 -178.2(5) .
Zn2 N5 C50 C49 13.7(8) .
C56 N6 C50 N5 -0.1(6) .
C47 N6 C50 N5 179.6(5) .
C56 N6 C50 C49 178.0(6) .
C47 N6 C50 C49 -2.3(9) .
C50 N5 C51 C52 -179.1(6) .
Zn2 N5 C51 C52 -10.0(8) .
C50 N5 C51 C56 0.3(6) .
Zn2 N5 C51 C56 169.3(3) .
N5 C51 C52 C53 -178.4(6) .
C56 C51 C52 C53 2.4(9) .
C51 C52 C53 C54 -1.8(11) .
C52 C53 C54 C55 0.5(12) .
C53 C54 C55 C56 0.3(11) .
C50 N6 C56 C51 0.3(6) .
C47 N6 C56 C51 -179.4(5) .
C50 N6 C56 C55 -178.8(6) .
C47 N6 C56 C55 1.5(10) .
C52 C51 C56 N6 179.1(5) .
N5 C51 C56 N6 -0.3(6) .
C52 C51 C56 C55 -1.7(9) .
N5 C51 C56 C55 178.9(5) .
C54 C55 C56 N6 179.3(6) .
C54 C55 C56 C51 0.3(9) .
