#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:35:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179852 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014822.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_7014822
loop_
_publ_author_name
'Zhang, Wei Hong'
'Dong, Zhe'
'Wang, Yao Yu'
'Hou, Lei'
'Jin, Jun Cheng'
'Huang, Wen Huan'
'Shi, Qi Zhen'
_publ_section_title
;
 Synthesis, structural diversity and fluorescent characterisation of a
 series of d10 metal--organic frameworks (MOFs): reaction conditions,
 secondary ligand and metal effects
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2509
_journal_paper_doi               10.1039/c0dt01206h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C40 H48 N2 O8 Zn2'
_chemical_formula_sum            'C40 H48 N2 O8 Zn2'
_chemical_formula_weight         815.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 108.996(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.617(4)
_cell_length_b                   10.670(4)
_cell_length_c                   15.830(6)
_cell_measurement_reflns_used    2050
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.191
_cell_measurement_theta_min      2.342
_cell_volume                     1855.3(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9029
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  0.8132
_exptl_absorpt_correction_T_min  0.7649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         4528
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0519
_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)+(0.1012P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                3208
_reflns_number_total             4528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01206H.TXT
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1855.3(11)
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               7014822
loop_
_symmetry_equiv_pos_as_xyz
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.04237(8) 0.37888(10) 0.22676(6) 0.0384(3) Uani 1 1 d . . .
Zn2 Zn 0.85755(9) 0.46213(10) 0.03921(7) 0.0385(3) Uani 1 1 d . . .
N1 N 0.1596(7) 0.3808(7) -0.6469(5) 0.0360(19) Uani 1 1 d . . .
N2 N 0.7450(8) 0.4008(8) -0.0881(5) 0.046(2) Uani 1 1 d . . .
O1 O 0.9163(6) 0.2600(7) 0.2267(4) 0.0485(18) Uani 1 1 d . . .
O2 O 0.7896(6) 0.3257(6) 0.0980(4) 0.056(2) Uani 1 1 d . . .
O3 O 0.7245(6) 0.3909(6) 0.5364(4) 0.0485(17) Uani 1 1 d . . .
O4 O 0.8801(6) 0.3566(6) 0.4925(4) 0.0493(17) Uani 1 1 d . . .
O5 O 0.9608(7) 0.5405(6) 0.1884(4) 0.0486(18) Uani 1 1 d . . .
O6 O 1.1478(7) 0.5970(7) 0.2003(4) 0.0524(18) Uani 1 1 d . . .
O7 O 1.0088(6) 0.6151(6) 0.5268(4) 0.0421(16) Uani 1 1 d . . .
O8 O 1.1275(7) 0.6944(7) 0.6554(4) 0.0500(17) Uani 1 1 d . . .
C1 C 0.8206(8) 0.2480(9) 0.1607(5) 0.038(2) Uani 1 1 d . . .
C2 C 0.7381(9) 0.1374(8) 0.1601(6) 0.045(2) Uani 1 1 d . . .
H2A H 0.6822 0.1271 0.0998 0.054 Uiso 1 1 calc R . .
H2B H 0.7879 0.0624 0.1748 0.054 Uiso 1 1 calc R . .
C3 C 0.6662(8) 0.1464(8) 0.2218(6) 0.037(2) Uani 1 1 d . . .
C4 C 0.5956(10) 0.0195(9) 0.2163(6) 0.044(2) Uani 1 1 d . . .
H4A H 0.5453 0.0045 0.1549 0.052 Uiso 1 1 calc R . .
H4B H 0.6536 -0.0487 0.2345 0.052 Uiso 1 1 calc R . .
C5 C 0.5167(8) 0.0215(9) 0.2749(6) 0.038(2) Uani 1 1 d . . .
H5 H 0.4739 -0.0586 0.2704 0.045 Uiso 1 1 calc R . .
C6 C 0.5985(9) 0.0429(8) 0.3712(6) 0.039(2) Uani 1 1 d . . .
H6A H 0.5502 0.0385 0.4108 0.047 Uiso 1 1 calc R . .
H6B H 0.6598 -0.0224 0.3884 0.047 Uiso 1 1 calc R . .
C7 C 0.6590(8) 0.1676(8) 0.3802(6) 0.035(2) Uani 1 1 d . . .
C8 C 0.7419(9) 0.1695(8) 0.3203(6) 0.037(2) Uani 1 1 d . . .
H8A H 0.7824 0.2501 0.3259 0.044 Uiso 1 1 calc R . .
H8B H 0.8039 0.1053 0.3402 0.044 Uiso 1 1 calc R . .
C9 C 0.5648(8) 0.2712(9) 0.3503(6) 0.042(2) Uani 1 1 d . . .
H9A H 0.6053 0.3518 0.3561 0.051 Uiso 1 1 calc R . .
H9B H 0.5133 0.2718 0.3878 0.051 Uiso 1 1 calc R . .
C10 C 0.4867(9) 0.2495(9) 0.2524(6) 0.043(2) Uani 1 1 d . . .
H10 H 0.4256 0.3160 0.2332 0.052 Uiso 1 1 calc R . .
C11 C 0.4254(10) 0.1268(10) 0.2445(7) 0.054(3) Uani 1 1 d . . .
H11A H 0.3760 0.1129 0.1828 0.065 Uiso 1 1 calc R . .
H11B H 0.3719 0.1269 0.2805 0.065 Uiso 1 1 calc R . .
C12 C 0.5702(8) 0.2515(9) 0.1936(6) 0.037(2) Uani 1 1 d . . .
H12A H 0.5213 0.2405 0.1315 0.044 Uiso 1 1 calc R . .
H12B H 0.6107 0.3321 0.1995 0.044 Uiso 1 1 calc R . .
C13 C 0.7400(9) 0.1872(9) 0.4796(6) 0.045(2) Uani 1 1 d . . .
H13A H 0.6931 0.1631 0.5177 0.054 Uiso 1 1 calc R . .
H13B H 0.8091 0.1308 0.4924 0.054 Uiso 1 1 calc R . .
C14 C 0.7871(9) 0.3177(9) 0.5043(5) 0.038(2) Uani 1 1 d . . .
C15 C 1.0409(12) 0.6250(10) 0.1952(5) 0.052(3) Uani 1 1 d . . .
C16 C 1.0019(9) 0.7564(10) 0.2029(6) 0.047(3) Uani 1 1 d . . .
H16A H 0.9171 0.7562 0.1996 0.056 Uiso 1 1 calc R . .
H16B H 1.0083 0.8044 0.1526 0.056 Uiso 1 1 calc R . .
C17 C 1.0780(8) 0.8216(8) 0.2904(6) 0.037(2) Uani 1 1 d . . .
C18 C 1.0056(10) 0.9368(9) 0.3092(7) 0.053(3) Uani 1 1 d . . .
H18A H 0.9874 0.9951 0.2596 0.063 Uiso 1 1 calc R . .
H18B H 0.9291 0.9084 0.3149 0.063 Uiso 1 1 calc R . .
C19 C 1.0807(11) 1.0026(9) 0.3951(8) 0.054(3) Uani 1 1 d . . .
H19 H 1.0370 1.0766 0.4053 0.065 Uiso 1 1 calc R . .
C20 C 1.2058(10) 1.0423(9) 0.3869(8) 0.059(3) Uani 1 1 d . . .
H20A H 1.1929 1.1008 0.3378 0.071 Uiso 1 1 calc R . .
H20B H 1.2542 1.0839 0.4414 0.071 Uiso 1 1 calc R . .
C21 C 1.2707(10) 0.9317(9) 0.3714(7) 0.045(3) Uani 1 1 d . . .
H21 H 1.3492 0.9591 0.3671 0.054 Uiso 1 1 calc R . .
C22 C 1.2008(9) 0.8672(9) 0.2853(6) 0.043(2) Uani 1 1 d . . .
H22A H 1.2473 0.7966 0.2753 0.051 Uiso 1 1 calc R . .
H22B H 1.1875 0.9251 0.2358 0.051 Uiso 1 1 calc R . .
C23 C 1.1005(8) 0.7322(8) 0.3702(5) 0.033(2) Uani 1 1 d . . .
H23A H 1.0229 0.7035 0.3735 0.040 Uiso 1 1 calc R . .
H23B H 1.1450 0.6594 0.3608 0.040 Uiso 1 1 calc R . .
C24 C 1.1720(8) 0.7941(8) 0.4581(6) 0.037(2) Uani 1 1 d . . .
C25 C 1.2954(9) 0.8406(9) 0.4498(6) 0.039(2) Uani 1 1 d . . .
H25A H 1.3426 0.8822 0.5047 0.046 Uiso 1 1 calc R . .
H25B H 1.3420 0.7697 0.4405 0.046 Uiso 1 1 calc R . .
C26 C 1.0999(11) 0.9085(9) 0.4727(7) 0.053(3) Uani 1 1 d . . .
H26A H 1.1441 0.9487 0.5289 0.063 Uiso 1 1 calc R . .
H26B H 1.0216 0.8815 0.4758 0.063 Uiso 1 1 calc R . .
C27 C 1.2043(8) 0.7016(9) 0.5350(6) 0.038(2) Uani 1 1 d . . .
H27A H 1.2320 0.6249 0.5151 0.045 Uiso 1 1 calc R . .
H27B H 1.2724 0.7356 0.5828 0.045 Uiso 1 1 calc R . .
C28 C 1.1049(9) 0.6680(8) 0.5737(6) 0.038(2) Uani 1 1 d . . .
C29 C 0.1177(9) 0.3536(9) -0.5779(6) 0.037(2) Uani 1 1 d . . .
H29 H 0.0367 0.3309 -0.5895 0.045 Uiso 1 1 calc R . .
C30 C 0.1954(10) 0.3598(9) -0.4908(6) 0.047(3) Uani 1 1 d . . .
H30 H 0.1669 0.3409 -0.4437 0.057 Uiso 1 1 calc R . .
C31 C 0.3184(9) 0.3949(10) -0.4734(6) 0.046(3) Uani 1 1 d . . .
C32 C 0.3564(10) 0.4200(11) -0.5457(7) 0.053(3) Uani 1 1 d . . .
H32 H 0.4368 0.4429 -0.5368 0.063 Uiso 1 1 calc R . .
C33 C 0.2746(9) 0.4110(10) -0.6315(6) 0.046(3) Uani 1 1 d . . .
H33 H 0.3016 0.4267 -0.6797 0.055 Uiso 1 1 calc R . .
C34 C 0.4033(12) 0.4127(14) -0.3799(8) 0.074(4) Uani 1 1 d . . .
H34A H 0.4408 0.4948 -0.3754 0.089 Uiso 1 1 calc R . .
H34B H 0.3563 0.4111 -0.3392 0.089 Uiso 1 1 calc R . .
C35 C 0.4992(12) 0.3178(12) -0.3517(7) 0.081(5) Uani 1 1 d . . .
H35A H 0.5440 0.3158 -0.3938 0.097 Uiso 1 1 calc R . .
H35B H 0.4626 0.2360 -0.3520 0.097 Uiso 1 1 calc R . .
C36 C 0.5872(12) 0.3456(11) -0.2580(7) 0.059(3) Uani 1 1 d . . .
C37 C 0.5543(10) 0.3286(11) -0.1829(7) 0.051(3) Uani 1 1 d . . .
H37 H 0.4773 0.2979 -0.1883 0.061 Uiso 1 1 calc R . .
C38 C 0.6347(10) 0.3566(10) -0.0998(6) 0.049(3) Uani 1 1 d . . .
H38 H 0.6104 0.3440 -0.0499 0.058 Uiso 1 1 calc R . .
C39 C 0.7781(10) 0.4200(10) -0.1611(6) 0.045(2) Uani 1 1 d . . .
H39 H 0.8548 0.4531 -0.1539 0.054 Uiso 1 1 calc R . .
C40 C 0.7022(10) 0.3922(10) -0.2464(6) 0.052(3) Uani 1 1 d . . .
H40 H 0.7284 0.4048 -0.2954 0.062 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
_geom_angle_publ_flag
O8 Zn1 O1 105.7(3) 2_564 . ?
O8 Zn1 O5 118.0(3) 2_564 . ?
O1 Zn1 O5 106.6(3) . . ?
O8 Zn1 N1 106.3(3) 2_564 1_656 ?
O1 Zn1 N1 105.8(3) . 1_656 ?
O5 Zn1 N1 113.5(3) . 1_656 ?
O7 Zn2 O2 103.6(3) 2_564 . ?
O7 Zn2 O4 97.4(3) 2_564 2_564 ?
O2 Zn2 O4 158.4(3) . 2_564 ?
O7 Zn2 N2 93.9(3) 2_564 . ?
O2 Zn2 N2 90.2(3) . . ?
O4 Zn2 N2 93.3(3) 2_564 . ?
O7 Zn2 O3 157.7(3) 2_564 2_564 ?
O2 Zn2 O3 98.4(3) . 2_564 ?
O4 Zn2 O3 60.4(3) 2_564 2_564 ?
N2 Zn2 O3 89.4(3) . 2_564 ?
O7 Zn2 O5 93.8(3) 2_564 . ?
O2 Zn2 O5 86.8(2) . . ?
O4 Zn2 O5 87.0(2) 2_564 . ?
N2 Zn2 O5 172.2(3) . . ?
O3 Zn2 O5 84.0(2) 2_564 . ?
O7 Zn2 C14 126.9(3) 2_564 2_564 ?
O2 Zn2 C14 129.2(3) . 2_564 ?
O4 Zn2 C14 29.5(3) 2_564 2_564 ?
N2 Zn2 C14 91.4(3) . 2_564 ?
O3 Zn2 C14 30.9(3) 2_564 2_564 ?
O5 Zn2 C14 85.0(2) . 2_564 ?
C33 N1 C29 120.6(8) . . ?
C33 N1 Zn1 120.1(6) . 1_454 ?
C29 N1 Zn1 119.3(7) . 1_454 ?
C38 N2 C39 118.0(9) . . ?
C38 N2 Zn2 120.9(7) . . ?
C39 N2 Zn2 120.6(7) . . ?
C1 O1 Zn1 122.0(6) . . ?
C1 O2 Zn2 141.8(6) . . ?
C14 O3 Zn2 87.5(6) . 2_565 ?
C14 O4 Zn2 92.3(6) . 2_565 ?
C15 O5 Zn1 109.2(7) . . ?
C15 O5 Zn2 116.3(6) . . ?
Zn1 O5 Zn2 92.0(3) . . ?
C28 O7 Zn2 139.9(6) . 2_565 ?
C28 O8 Zn1 122.9(6) . 2_565 ?
O2 C1 O1 122.6(8) . . ?
O2 C1 C2 119.4(8) . . ?
O1 C1 C2 118.0(8) . . ?
C3 C2 C1 115.8(8) . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C2 C3 C12 111.6(8) . . ?
C2 C3 C8 114.8(8) . . ?
C12 C3 C8 107.3(8) . . ?
C2 C3 C4 107.7(8) . . ?
C12 C3 C4 107.2(8) . . ?
C8 C3 C4 108.0(7) . . ?
C5 C4 C3 111.5(8) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C11 108.7(8) . . ?
C4 C5 C6 108.1(7) . . ?
C11 C5 C6 110.5(8) . . ?
C4 C5 H5 109.8 . . ?
C11 C5 H5 109.8 . . ?
C6 C5 H5 109.8 . . ?
C7 C6 C5 110.5(7) . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 C9 110.6(8) . . ?
C6 C7 C8 108.6(8) . . ?
C9 C7 C8 109.0(7) . . ?
C6 C7 C13 109.1(7) . . ?
C9 C7 C13 110.7(7) . . ?
C8 C7 C13 108.8(7) . . ?
C3 C8 C7 110.6(7) . . ?
C3 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C7 C9 C10 109.4(8) . . ?
C7 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
C7 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C9 109.3(8) . . ?
C11 C10 C12 109.9(9) . . ?
C9 C10 C12 109.0(7) . . ?
C11 C10 H10 109.6 . . ?
C9 C10 H10 109.6 . . ?
C12 C10 H10 109.6 . . ?
C10 C11 C5 111.3(8) . . ?
C10 C11 H11A 109.4 . . ?
C5 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C5 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C3 C12 C10 110.6(8) . . ?
C3 C12 H12A 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C7 115.9(7) . . ?
C14 C13 H13A 108.3 . . ?
C7 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
C7 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
O4 C14 O3 119.8(9) . . ?
O4 C14 C13 122.5(9) . . ?
O3 C14 C13 117.7(9) . . ?
O4 C14 Zn2 58.2(5) . 2_565 ?
O3 C14 Zn2 61.6(5) . 2_565 ?
C13 C14 Zn2 177.3(6) . 2_565 ?
O6 C15 O5 121.2(10) . . ?
O6 C15 C16 122.6(10) . . ?
O5 C15 C16 116.1(12) . . ?
C15 C16 C17 113.4(7) . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C23 C17 C22 109.2(7) . . ?
C23 C17 C16 110.6(7) . . ?
C22 C17 C16 111.5(8) . . ?
C23 C17 C18 106.8(8) . . ?
C22 C17 C18 109.0(8) . . ?
C16 C17 C18 109.7(7) . . ?
C19 C18 C17 110.0(8) . . ?
C19 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C18 C19 C26 107.6(8) . . ?
C18 C19 C20 109.2(10) . . ?
C26 C19 C20 110.2(9) . . ?
C18 C19 H19 109.9 . . ?
C26 C19 H19 109.9 . . ?
C20 C19 H19 109.9 . . ?
C21 C20 C19 109.9(8) . . ?
C21 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C20 C21 C22 111.4(9) . . ?
C20 C21 C25 110.2(9) . . ?
C22 C21 C25 110.4(8) . . ?
C20 C21 H21 108.2 . . ?
C22 C21 H21 108.2 . . ?
C25 C21 H21 108.2 . . ?
C21 C22 C17 109.5(8) . . ?
C21 C22 H22A 109.8 . . ?
C17 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C17 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C17 112.3(7) . . ?
C24 C23 H23A 109.2 . . ?
C17 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C17 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C27 C24 C23 111.8(7) . . ?
C27 C24 C26 113.5(8) . . ?
C23 C24 C26 108.7(7) . . ?
C27 C24 C25 106.3(7) . . ?
C23 C24 C25 107.7(8) . . ?
C26 C24 C25 108.6(8) . . ?
C21 C25 C24 109.6(8) . . ?
C21 C25 H25A 109.7 . . ?
C24 C25 H25A 109.7 . . ?
C21 C25 H25B 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C24 C26 C19 109.8(9) . . ?
C24 C26 H26A 109.7 . . ?
C19 C26 H26A 109.7 . . ?
C24 C26 H26B 109.7 . . ?
C19 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C24 117.2(7) . . ?
C28 C27 H27A 108.0 . . ?
C24 C27 H27A 108.0 . . ?
C28 C27 H27B 108.0 . . ?
C24 C27 H27B 108.0 . . ?
H27A C27 H27B 107.2 . . ?
O7 C28 O8 123.6(9) . . ?
O7 C28 C27 121.0(8) . . ?
O8 C28 C27 115.3(8) . . ?
N1 C29 C30 120.1(9) . . ?
N1 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 119.8(9) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 117.8(9) . . ?
C32 C31 C34 120.6(11) . . ?
C30 C31 C34 121.5(10) . . ?
C31 C32 C33 119.8(11) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
N1 C33 C32 122.0(10) . . ?
N1 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C35 C34 C31 113.8(10) . . ?
C35 C34 H34A 108.8 . . ?
C31 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C31 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 C36 111.3(10) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C40 C36 C37 117.5(9) . . ?
C40 C36 C35 120.6(12) . . ?
C37 C36 C35 121.8(12) . . ?
C38 C37 C36 120.4(11) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
N2 C38 C37 122.4(10) . . ?
N2 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
N2 C39 C40 122.4(11) . . ?
N2 C39 H39 118.8 . . ?
C40 C39 H39 118.8 . . ?
C36 C40 C39 119.2(10) . . ?
C36 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
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
Zn1 O8 1.896(7) 2_564 ?
Zn1 O1 1.937(7) . ?
Zn1 O5 1.966(6) . ?
Zn1 N1 2.020(7) 1_656 ?
Zn2 O7 2.007(7) 2_564 ?
Zn2 O2 2.021(7) . ?
Zn2 O4 2.118(7) 2_564 ?
Zn2 N2 2.118(8) . ?
Zn2 O3 2.191(7) 2_564 ?
Zn2 O5 2.423(6) . ?
Zn2 C14 2.490(10) 2_564 ?
N1 C33 1.318(13) . ?
N1 C29 1.364(13) . ?
N1 Zn1 2.020(7) 1_454 ?
N2 C38 1.321(14) . ?
N2 C39 1.347(13) . ?
O1 C1 1.260(10) . ?
O2 C1 1.253(10) . ?
O3 C14 1.279(11) . ?
O3 Zn2 2.191(7) 2_565 ?
O4 C14 1.227(11) . ?
O4 Zn2 2.118(7) 2_565 ?
O5 C15 1.274(12) . ?
O6 C15 1.254(14) . ?
O7 C28 1.255(11) . ?
O7 Zn2 2.007(7) 2_565 ?
O8 C28 1.265(10) . ?
O8 Zn1 1.896(7) 2_565 ?
C1 C2 1.518(13) . ?
C2 C3 1.481(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C12 1.542(12) . ?
C3 C8 1.541(12) . ?
C3 C4 1.571(12) . ?
C4 C5 1.502(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C11 1.511(14) . ?
C5 C6 1.529(12) . ?
C5 H5 0.9800 . ?
C6 C7 1.489(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C9 1.519(13) . ?
C7 C8 1.557(13) . ?
C7 C13 1.563(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.537(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.477(13) . ?
C10 C12 1.547(13) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.501(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 Zn2 2.490(10) 2_565 ?
C15 C16 1.490(14) . ?
C16 C17 1.545(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C23 1.535(11) . ?
C17 C22 1.534(13) . ?
C17 C18 1.572(14) . ?
C18 C19 1.526(15) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C26 1.546(15) . ?
C19 C20 1.559(16) . ?
C19 H19 0.9800 . ?
C20 C21 1.464(15) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.506(14) . ?
C21 C25 1.529(13) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.520(11) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C27 1.517(12) . ?
C24 C26 1.541(14) . ?
C24 C25 1.562(13) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.515(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C29 C30 1.382(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.415(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.381(15) . ?
C31 C34 1.500(14) . ?
C32 C33 1.385(13) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.464(17) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.532(13) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C40 1.382(17) . ?
C36 C37 1.373(17) . ?
C37 C38 1.376(14) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.383(14) . ?
C39 H39 0.9300 . ?
C40 H40 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Zn2 N2 C38 138.9(8) 2_564 . . . ?
O2 Zn2 N2 C38 35.2(9) . . . . ?
O4 Zn2 N2 C38 -123.4(8) 2_564 . . . ?
O3 Zn2 N2 C38 -63.2(8) 2_564 . . . ?
O5 Zn2 N2 C38 -32(3) . . . . ?
C14 Zn2 N2 C38 -94.0(9) 2_564 . . . ?
O7 Zn2 N2 C39 -49.3(8) 2_564 . . . ?
O2 Zn2 N2 C39 -152.9(8) . . . . ?
O4 Zn2 N2 C39 48.4(8) 2_564 . . . ?
O3 Zn2 N2 C39 108.7(8) 2_564 . . . ?
O5 Zn2 N2 C39 140.1(18) . . . . ?
C14 Zn2 N2 C39 77.9(8) 2_564 . . . ?
O8 Zn1 O1 C1 -76.6(8) 2_564 . . . ?
O5 Zn1 O1 C1 49.7(8) . . . . ?
N1 Zn1 O1 C1 170.9(7) 1_656 . . . ?
O7 Zn2 O2 C1 46.4(11) 2_564 . . . ?
O4 Zn2 O2 C1 -120.0(11) 2_564 . . . ?
N2 Zn2 O2 C1 140.5(11) . . . . ?
O3 Zn2 O2 C1 -130.1(11) 2_564 . . . ?
O5 Zn2 O2 C1 -46.7(11) . . . . ?
C14 Zn2 O2 C1 -127.6(10) 2_564 . . . ?
O8 Zn1 O5 C15 -67.4(7) 2_564 . . . ?
O1 Zn1 O5 C15 174.0(6) . . . . ?
N1 Zn1 O5 C15 57.9(7) 1_656 . . . ?
O8 Zn1 O5 Zn2 51.4(4) 2_564 . . . ?
O1 Zn1 O5 Zn2 -67.2(3) . . . . ?
N1 Zn1 O5 Zn2 176.7(3) 1_656 . . . ?
O7 Zn2 O5 C15 65.7(8) 2_564 . . . ?
O2 Zn2 O5 C15 169.1(8) . . . . ?
O4 Zn2 O5 C15 -31.6(8) 2_564 . . . ?
N2 Zn2 O5 C15 -124(2) . . . . ?
O3 Zn2 O5 C15 -92.1(8) 2_564 . . . ?
C14 Zn2 O5 C15 -61.1(8) 2_564 . . . ?
O7 Zn2 O5 Zn1 -46.9(3) 2_564 . . . ?
O2 Zn2 O5 Zn1 56.5(3) . . . . ?
O4 Zn2 O5 Zn1 -144.2(3) 2_564 . . . ?
N2 Zn2 O5 Zn1 124(2) . . . . ?
O3 Zn2 O5 Zn1 155.3(3) 2_564 . . . ?
C14 Zn2 O5 Zn1 -173.7(3) 2_564 . . . ?
Zn2 O2 C1 O1 20.8(17) . . . . ?
Zn2 O2 C1 C2 -161.7(8) . . . . ?
Zn1 O1 C1 O2 -13.2(13) . . . . ?
Zn1 O1 C1 C2 169.3(6) . . . . ?
O2 C1 C2 C3 -103.8(10) . . . . ?
O1 C1 C2 C3 73.7(11) . . . . ?
C1 C2 C3 C12 67.0(10) . . . . ?
C1 C2 C3 C8 -55.3(11) . . . . ?
C1 C2 C3 C4 -175.7(7) . . . . ?
C2 C3 C4 C5 -178.2(7) . . . . ?
C12 C3 C4 C5 -58.1(9) . . . . ?
C8 C3 C4 C5 57.2(10) . . . . ?
C3 C4 C5 C11 60.0(9) . . . . ?
C3 C4 C5 C6 -60.0(10) . . . . ?
C4 C5 C6 C7 63.3(10) . . . . ?
C11 C5 C6 C7 -55.6(11) . . . . ?
C5 C6 C7 C9 57.1(11) . . . . ?
C5 C6 C7 C8 -62.5(10) . . . . ?
C5 C6 C7 C13 179.0(8) . . . . ?
C2 C3 C8 C7 -175.8(7) . . . . ?
C12 C3 C8 C7 59.6(10) . . . . ?
C4 C3 C8 C7 -55.6(10) . . . . ?
C6 C7 C8 C3 59.6(9) . . . . ?
C9 C7 C8 C3 -61.0(9) . . . . ?
C13 C7 C8 C3 178.3(7) . . . . ?
C6 C7 C9 C10 -59.1(10) . . . . ?
C8 C7 C9 C10 60.3(9) . . . . ?
C13 C7 C9 C10 179.9(8) . . . . ?
C7 C9 C10 C11 59.6(11) . . . . ?
C7 C9 C10 C12 -60.5(10) . . . . ?
C9 C10 C11 C5 -59.2(11) . . . . ?
C12 C10 C11 C5 60.4(10) . . . . ?
C4 C5 C11 C10 -61.2(11) . . . . ?
C6 C5 C11 C10 57.3(11) . . . . ?
C2 C3 C12 C10 173.6(7) . . . . ?
C8 C3 C12 C10 -59.9(10) . . . . ?
C4 C3 C12 C10 55.9(9) . . . . ?
C11 C10 C12 C3 -58.7(9) . . . . ?
C9 C10 C12 C3 61.0(10) . . . . ?
C6 C7 C13 C14 -168.0(9) . . . . ?
C9 C7 C13 C14 -46.1(11) . . . . ?
C8 C7 C13 C14 73.7(10) . . . . ?
Zn2 O4 C14 O3 -0.8(8) 2_565 . . . ?
Zn2 O4 C14 C13 177.0(7) 2_565 . . . ?
Zn2 O3 C14 O4 0.8(7) 2_565 . . . ?
Zn2 O3 C14 C13 -177.1(6) 2_565 . . . ?
C7 C13 C14 O4 -84.6(11) . . . . ?
C7 C13 C14 O3 93.2(10) . . . . ?
C7 C13 C14 Zn2 20(17) . . . 2_565 ?
Zn1 O5 C15 O6 18.5(10) . . . . ?
Zn2 O5 C15 O6 -83.8(9) . . . . ?
Zn1 O5 C15 C16 -157.5(6) . . . . ?
Zn2 O5 C15 C16 100.2(8) . . . . ?
O6 C15 C16 C17 -56.2(12) . . . . ?
O5 C15 C16 C17 119.8(9) . . . . ?
C15 C16 C17 C23 -42.7(12) . . . . ?
C15 C16 C17 C22 79.0(11) . . . . ?
C15 C16 C17 C18 -160.1(9) . . . . ?
C23 C17 C18 C19 60.7(11) . . . . ?
C22 C17 C18 C19 -57.1(11) . . . . ?
C16 C17 C18 C19 -179.4(9) . . . . ?
C17 C18 C19 C26 -62.9(12) . . . . ?
C17 C18 C19 C20 56.7(11) . . . . ?
C18 C19 C20 C21 -59.1(11) . . . . ?
C26 C19 C20 C21 58.9(11) . . . . ?
C19 C20 C21 C22 61.6(11) . . . . ?
C19 C20 C21 C25 -61.2(11) . . . . ?
C20 C21 C22 C17 -61.9(11) . . . . ?
C25 C21 C22 C17 60.9(11) . . . . ?
C23 C17 C22 C21 -58.4(10) . . . . ?
C16 C17 C22 C21 179.2(8) . . . . ?
C18 C17 C22 C21 57.9(10) . . . . ?
C22 C17 C23 C24 58.7(10) . . . . ?
C16 C17 C23 C24 -178.3(8) . . . . ?
C18 C17 C23 C24 -59.0(10) . . . . ?
C17 C23 C24 C27 -174.5(8) . . . . ?
C17 C23 C24 C26 59.5(10) . . . . ?
C17 C23 C24 C25 -58.1(10) . . . . ?
C20 C21 C25 C24 62.3(10) . . . . ?
C22 C21 C25 C24 -61.2(11) . . . . ?
C27 C24 C25 C21 178.2(8) . . . . ?
C23 C24 C25 C21 58.3(9) . . . . ?
C26 C24 C25 C21 -59.3(10) . . . . ?
C27 C24 C26 C19 175.2(8) . . . . ?
C23 C24 C26 C19 -59.7(10) . . . . ?
C25 C24 C26 C19 57.2(10) . . . . ?
C18 C19 C26 C24 62.0(11) . . . . ?
C20 C19 C26 C24 -56.9(11) . . . . ?
C23 C24 C27 C28 -78.6(11) . . . . ?
C26 C24 C27 C28 44.9(11) . . . . ?
C25 C24 C27 C28 164.2(8) . . . . ?
Zn2 O7 C28 O8 -4.7(16) 2_565 . . . ?
Zn2 O7 C28 C27 173.7(6) 2_565 . . . ?
Zn1 O8 C28 O7 16.9(13) 2_565 . . . ?
Zn1 O8 C28 C27 -161.5(6) 2_565 . . . ?
C24 C27 C28 O7 62.0(12) . . . . ?
C24 C27 C28 O8 -119.5(9) . . . . ?
C33 N1 C29 C30 1.2(14) . . . . ?
Zn1 N1 C29 C30 -177.2(7) 1_454 . . . ?
N1 C29 C30 C31 0.3(15) . . . . ?
C29 C30 C31 C32 -1.0(15) . . . . ?
C29 C30 C31 C34 175.1(10) . . . . ?
C30 C31 C32 C33 0.4(16) . . . . ?
C34 C31 C32 C33 -175.7(11) . . . . ?
C29 N1 C33 C32 -1.9(15) . . . . ?
Zn1 N1 C33 C32 176.5(8) 1_454 . . . ?
C31 C32 C33 N1 1.1(17) . . . . ?
C32 C31 C34 C35 -72.6(17) . . . . ?
C30 C31 C34 C35 111.5(13) . . . . ?
C31 C34 C35 C36 176.6(13) . . . . ?
C34 C35 C36 C40 -105.5(15) . . . . ?
C34 C35 C36 C37 72.8(16) . . . . ?
C40 C36 C37 C38 -0.5(17) . . . . ?
C35 C36 C37 C38 -178.8(11) . . . . ?
C39 N2 C38 C37 0.8(16) . . . . ?
Zn2 N2 C38 C37 172.9(8) . . . . ?
C36 C37 C38 N2 0.2(17) . . . . ?
C38 N2 C39 C40 -1.6(16) . . . . ?
Zn2 N2 C39 C40 -173.7(8) . . . . ?
C37 C36 C40 C39 -0.3(16) . . . . ?
C35 C36 C40 C39 178.0(10) . . . . ?
N2 C39 C40 C36 1.4(16) . . . . ?
