#------------------------------------------------------------------------------
#$Date: 2015-03-28 16:23:27 +0200 (Sat, 28 Mar 2015) $
#$Revision: 134499 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014823.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_7014823
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           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                103.871(14)
_cell_angle_beta                 104.149(15)
_cell_angle_gamma                103.195(10)
_cell_formula_units_Z            2
_cell_length_a                   11.751(7)
_cell_length_b                   12.311(7)
_cell_length_c                   14.001(14)
_cell_measurement_reflns_used    544
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      16.056
_cell_measurement_theta_min      2.162
_cell_volume                     1816(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0729
_diffrn_reflns_av_sigmaI/netI    0.2967
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9134
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  0.8305
_exptl_absorpt_correction_T_min  0.8097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.822
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1850
_refine_ls_R_factor_gt           0.0810
_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)+(0.0303P)²+0.2542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                2241
_reflns_number_total             6299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01206H.TXT
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7014823
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2282(6) 1.5780(6) 0.9459(5) 0.029(2) Uani 1 1 d . . .
C34 C 0.3255(7) 1.5508(9) 0.9331(7) 0.037(3) Uani 1 1 d . . .
H34 H 0.4022 1.5962 0.9805 0.045 Uiso 1 1 calc R . .
C30 C 0.1249(9) 1.5140(8) 0.8772(7) 0.046(3) Uani 1 1 d 0 . .
H30 H 0.0558 1.5337 0.8868 0.056 Uiso 1 1 calc R . .
C33 C 0.3199(9) 1.4547(9) 0.8497(7) 0.048(3) Uani 1 1 d . . .
H33 H 0.3915 1.4379 0.8433 0.058 Uiso 1 1 calc R . .
C31 C 0.1038(8) 1.4248(8) 0.7955(7) 0.042(2) Uani 1 1 d 0 . .
H31 H 0.0247 1.3865 0.7493 0.050 Uiso 1 1 calc R . .
C32 C 0.2083(9) 1.3880(8) 0.7797(7) 0.036(2) Uani 1 1 d 0 . .
C35 C 0.1911(9) 1.2857(9) 0.6924(8) 0.067(4) Uani 1 1 d . . .
H35A H 0.1038 1.2517 0.6544 0.081 Uiso 1 1 calc R . .
H35B H 0.2183 1.2272 0.7195 0.081 Uiso 1 1 calc R . .
C36 C 0.2585(9) 1.3119(8) 0.6187(8) 0.054(3) Uani 1 1 d . . .
H36A H 0.3433 1.3580 0.6582 0.065 Uiso 1 1 calc R . .
H36B H 0.2215 1.3595 0.5824 0.065 Uiso 1 1 calc R . .
O7 O 0.6597(6) 1.2212(5) 0.5847(5) 0.049(2) Uani 1 1 d . . .
O8 O 0.8575(6) 1.2600(6) 0.6117(5) 0.053(2) Uani 1 1 d . . .
C28 C 0.7565(10) 1.2652(8) 0.5641(7) 0.040(3) Uani 1 1 d . . .
C27 C 0.7441(8) 1.3192(8) 0.4770(7) 0.056(4) Uani 1 1 d . . .
H27A H 0.8093 1.3932 0.4996 0.067 Uiso 1 1 calc R . .
H27B H 0.6660 1.3360 0.4625 0.067 Uiso 1 1 calc R . .
Zn1 Zn 0.24269(9) 0.71167(10) 0.07075(8) 0.0392(4) Uani 1 1 d . . .
Zn2 Zn 0.26086(9) 0.83923(10) 0.30284(8) 0.0418(4) Uani 1 1 d . . .
O2 O 0.4143(6) 0.6232(6) 0.1899(5) 0.057(2) Uani 1 1 d . . .
O1 O 0.2318(5) 0.6475(5) 0.1839(4) 0.0402(18) Uani 1 1 d . . .
O3 O -0.0922(5) 0.2486(6) -0.0298(5) 0.045(2) Uani 1 1 d . . .
O4 O -0.1106(5) 0.1613(6) -0.1975(5) 0.052(2) Uani 1 1 d . . .
O5 O 0.3955(5) 0.8349(6) 0.1041(5) 0.050(2) Uani 1 1 d . . .
O6 O 0.4154(5) 0.9038(6) 0.2732(5) 0.0434(19) Uani 1 1 d . . .
N2 N 0.2615(6) 1.0008(7) 0.4003(5) 0.030(2) Uani 1 1 d . . .
C18 C 0.6682(8) 1.1156(8) 0.3504(6) 0.037(3) Uani 1 1 d . . .
H18A H 0.5842 1.1167 0.3429 0.044 Uiso 1 1 calc R . .
H18B H 0.6943 1.0849 0.4070 0.044 Uiso 1 1 calc R . .
C1 C 0.3166(9) 0.6025(9) 0.2132(7) 0.044(3) Uani 1 1 d . . .
C39 C 0.3612(9) 1.0830(8) 0.4572(7) 0.039(3) Uani 1 1 d . . .
H39 H 0.4348 1.0728 0.4494 0.047 Uiso 1 1 calc R . .
C14 C -0.0528(9) 0.2012(9) -0.0983(9) 0.048(3) Uani 1 1 d . . .
C11 C 0.1134(7) 0.1413(7) 0.0979(6) 0.045(3) Uani 1 1 d . . .
H11A H 0.0341 0.1483 0.1024 0.053 Uiso 1 1 calc R . .
H11B H 0.1020 0.0600 0.0616 0.053 Uiso 1 1 calc R . .
C13 C 0.0751(6) 0.1841(8) -0.0754(6) 0.035(2) Uani 1 1 d . . .
H13A H 0.1192 0.2260 -0.1123 0.041 Uiso 1 1 calc R . .
H13B H 0.0632 0.1013 -0.1064 0.041 Uiso 1 1 calc R . .
C19 C 0.7505(8) 1.2389(9) 0.3759(8) 0.043(3) Uani 1 1 d . . .
C12 C 0.1807(7) 0.3497(7) 0.0988(6) 0.035(2) Uani 1 1 d . . .
H12A H 0.2083 0.4011 0.0609 0.042 Uiso 1 1 calc R . .
H12B H 0.1029 0.3580 0.1062 0.042 Uiso 1 1 calc R . .
C26 C 0.7070(8) 1.2896(8) 0.2890(7) 0.042(3) Uani 1 1 d . . .
H26A H 0.6235 1.2921 0.2819 0.051 Uiso 1 1 calc R . .
H26B H 0.7599 1.3690 0.3054 0.051 Uiso 1 1 calc R . .
C23 C 0.6292(7) 1.0831(8) 0.1602(7) 0.044(3) Uani 1 1 d . . .
H23A H 0.5439 1.0810 0.1498 0.052 Uiso 1 1 calc R . .
H23B H 0.6346 1.0354 0.0964 0.052 Uiso 1 1 calc R . .
C4 C 0.2227(7) 0.3035(8) 0.2654(6) 0.038(3) Uani 1 1 d . . .
H4A H 0.2796 0.3251 0.3348 0.046 Uiso 1 1 calc R . .
H4B H 0.1447 0.3130 0.2711 0.046 Uiso 1 1 calc R . .
C17 C 0.6724(8) 1.0340(8) 0.2484(7) 0.030(2) Uani 1 1 d . . .
C10 C 0.1615(8) 0.2204(8) 0.0368(7) 0.030(2) Uani 1 1 d . . .
C3 C 0.2754(8) 0.3860(8) 0.2058(7) 0.032(2) Uani 1 1 d . . .
C7 C 0.3768(7) 0.2386(8) 0.1386(7) 0.038(3) Uani 1 1 d . . .
H7 H 0.4555 0.2290 0.1325 0.045 Uiso 1 1 calc R . .
C40 C 0.1557(8) 1.0165(9) 0.4105(7) 0.042(3) Uani 1 1 d . . .
H40 H 0.0818 0.9587 0.3702 0.050 Uiso 1 1 calc R . .
C6 C 0.3271(7) 0.1584(8) 0.1973(7) 0.038(3) Uani 1 1 d . . .
H6A H 0.3861 0.1777 0.2655 0.046 Uiso 1 1 calc R . .
H6B H 0.3138 0.0770 0.1597 0.046 Uiso 1 1 calc R . .
C2 C 0.2914(8) 0.5134(8) 0.2707(6) 0.038(3) Uani 1 1 d . . .
H2A H 0.2172 0.5149 0.2891 0.046 Uiso 1 1 calc R . .
H2B H 0.3591 0.5363 0.3346 0.046 Uiso 1 1 calc R . .
C20 C 0.8827(8) 1.2401(8) 0.3858(7) 0.042(3) Uani 1 1 d . . .
H20A H 0.9142 1.2125 0.4432 0.051 Uiso 1 1 calc R . .
H20B H 0.9337 1.3200 0.4007 0.051 Uiso 1 1 calc R . .
C15 C 0.4601(9) 0.8811(9) 0.2004(9) 0.049(3) Uani 1 1 d . . .
C16 C 0.5988(7) 0.9050(8) 0.2232(6) 0.040(3) Uani 1 1 d . . .
H16A H 0.6135 0.8587 0.1635 0.047 Uiso 1 1 calc R . .
H16B H 0.6298 0.8783 0.2813 0.047 Uiso 1 1 calc R . .
C41 C 0.1538(9) 1.1156(10) 0.4786(7) 0.053(3) Uani 1 1 d . . .
H41 H 0.0782 1.1229 0.4834 0.063 Uiso 1 1 calc R . .
C38 C 0.3685(9) 1.1850(10) 0.5287(8) 0.062(4) Uani 1 1 d . . .
H38 H 0.4445 1.2398 0.5687 0.074 Uiso 1 1 calc R . .
C5 C 0.2044(8) 0.1766(8) 0.2076(7) 0.038(3) Uani 1 1 d . . .
H5 H 0.1716 0.1260 0.2452 0.046 Uiso 1 1 calc R . .
C8 C 0.3968(7) 0.3685(8) 0.1987(7) 0.039(3) Uani 1 1 d . . .
H8A H 0.4541 0.3893 0.2679 0.047 Uiso 1 1 calc R . .
H8B H 0.4320 0.4195 0.1633 0.047 Uiso 1 1 calc R . .
C9 C 0.2849(7) 0.2062(8) 0.0301(6) 0.035(2) Uani 1 1 d . . .
H9A H 0.3175 0.2564 -0.0069 0.043 Uiso 1 1 calc R . .
H9B H 0.2733 0.1255 -0.0083 0.043 Uiso 1 1 calc R . .
C21 C 0.8911(8) 1.1616(9) 0.2857(8) 0.052(3) Uani 1 1 d . . .
H21 H 0.9763 1.1615 0.2937 0.062 Uiso 1 1 calc R . .
C25 C 0.8442(8) 1.2114(9) 0.1971(7) 0.055(3) Uani 1 1 d . . .
H25A H 0.8967 1.2907 0.2120 0.066 Uiso 1 1 calc R . .
H25B H 0.8467 1.1632 0.1322 0.066 Uiso 1 1 calc R . .
C24 C 0.7115(8) 1.2121(8) 0.1878(7) 0.041(3) Uani 1 1 d . . .
H24 H 0.6819 1.2435 0.1317 0.049 Uiso 1 1 calc R . .
C22 C 0.8069(7) 1.0374(8) 0.2607(7) 0.042(3) Uani 1 1 d . . .
H22A H 0.8360 1.0057 0.3159 0.050 Uiso 1 1 calc R . .
H22B H 0.8109 0.9879 0.1970 0.050 Uiso 1 1 calc R . .
C37 C 0.2582(11) 1.2043(9) 0.5399(7) 0.044(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'
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'
N N 0.0061 0.0033 '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'
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
C30 N1 C34 116.0(9) . . ?
C30 N1 Zn1 123.2(7) . 1_566 ?
C34 N1 Zn1 120.8(7) . 1_566 ?
N1 C34 C33 123.1(9) . . ?
N1 C34 H34 118.5 . . ?
C33 C34 H34 118.5 . . ?
N1 C30 C31 128.7(11) . . ?
N1 C30 H30 115.6 . . ?
C31 C30 H30 115.6 . . ?
C32 C33 C34 118.9(10) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C30 C31 C32 117.5(9) . . ?
C30 C31 H31 121.2 . . ?
C32 C31 H31 121.2 . . ?
C33 C32 C31 115.7(9) . . ?
C33 C32 C35 123.7(10) . . ?
C31 C32 C35 120.6(9) . . ?
C32 C35 C36 114.4(8) . . ?
C32 C35 H35A 108.7 . . ?
C36 C35 H35A 108.7 . . ?
C32 C35 H35B 108.7 . . ?
C36 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 C37 114.0(9) . . ?
C35 C36 H36A 108.7 . . ?
C37 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
C37 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C28 O7 Zn2 97.7(6) . 2_676 ?
C28 O8 Zn2 82.7(6) . 2_676 ?
O8 C28 O7 120.6(9) . . ?
O8 C28 C27 120.8(10) . . ?
O7 C28 C27 118.6(9) . . ?
O8 C28 Zn2 68.3(5) . 2_676 ?
O7 C28 Zn2 52.3(4) . 2_676 ?
C27 C28 Zn2 170.6(7) . 2_676 ?
C28 C27 C19 113.1(9) . . ?
C28 C27 H27A 109.0 . . ?
C19 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C19 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
O3 Zn1 O5 116.7(3) 2_565 . ?
O3 Zn1 O1 105.4(3) 2_565 . ?
O5 Zn1 O1 113.2(2) . . ?
O3 Zn1 N1 103.9(3) 2_565 1_544 ?
O5 Zn1 N1 108.9(3) . 1_544 ?
O1 Zn1 N1 107.9(3) . 1_544 ?
O6 Zn2 O4 112.4(2) . 2_565 ?
O6 Zn2 O7 95.6(3) . 2_676 ?
O4 Zn2 O7 150.3(2) 2_565 2_676 ?
O6 Zn2 N2 96.3(3) . . ?
O4 Zn2 N2 89.2(3) 2_565 . ?
O7 Zn2 N2 97.6(3) 2_676 . ?
O6 Zn2 O8 154.6(2) . 2_676 ?
O4 Zn2 O8 92.5(2) 2_565 2_676 ?
O7 Zn2 O8 59.0(2) 2_676 2_676 ?
N2 Zn2 O8 88.7(2) . 2_676 ?
O6 Zn2 O1 89.7(2) . . ?
O4 Zn2 O1 84.8(2) 2_565 . ?
O7 Zn2 O1 85.7(2) 2_676 . ?
N2 Zn2 O1 172.7(2) . . ?
O8 Zn2 O1 87.6(2) 2_676 . ?
O6 Zn2 C28 125.6(3) . 2_676 ?
O4 Zn2 C28 121.2(3) 2_565 2_676 ?
O7 Zn2 C28 30.0(3) 2_676 2_676 ?
N2 Zn2 C28 93.5(3) . 2_676 ?
O8 Zn2 C28 29.0(2) 2_676 2_676 ?
O1 Zn2 C28 86.2(3) . 2_676 ?
C1 O1 Zn1 114.7(6) . . ?
C1 O1 Zn2 113.3(6) . . ?
Zn1 O1 Zn2 92.4(2) . . ?
C14 O3 Zn1 118.8(7) . 2_565 ?
C14 O4 Zn2 141.3(7) . 2_565 ?
C15 O5 Zn1 116.9(6) . . ?
C15 O6 Zn2 137.4(6) . . ?
C39 N2 C40 117.1(9) . . ?
C39 N2 Zn2 122.7(7) . . ?
C40 N2 Zn2 120.0(7) . . ?
C19 C18 C17 111.1(7) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
O2 C1 O1 122.1(9) . . ?
O2 C1 C2 120.1(9) . . ?
O1 C1 C2 117.7(9) . . ?
N2 C39 C38 125.6(10) . . ?
N2 C39 H39 117.2 . . ?
C38 C39 H39 117.2 . . ?
O3 C14 O4 126.3(10) . . ?
O3 C14 C13 123.3(9) . . ?
O4 C14 C13 110.4(10) . . ?
C5 C11 C10 110.7(6) . . ?
C5 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C14 C13 C10 121.1(8) . . ?
C14 C13 H13A 107.0 . . ?
C10 C13 H13A 107.0 . . ?
C14 C13 H13B 107.0 . . ?
C10 C13 H13B 107.0 . . ?
H13A C13 H13B 106.8 . . ?
C18 C19 C20 110.8(9) . . ?
C18 C19 C26 109.8(7) . . ?
C20 C19 C26 107.8(8) . . ?
C18 C19 C27 110.4(8) . . ?
C20 C19 C27 110.6(8) . . ?
C26 C19 C27 107.4(9) . . ?
C3 C12 C10 111.1(7) . . ?
C3 C12 H12A 109.4 . . ?
C10 C12 H12A 109.4 . . ?
C3 C12 H12B 109.4 . . ?
C10 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C24 C26 C19 108.9(9) . . ?
C24 C26 H26A 109.9 . . ?
C19 C26 H26A 109.9 . . ?
C24 C26 H26B 109.9 . . ?
C19 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C17 C23 C24 109.6(7) . . ?
C17 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
C17 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C5 C4 C3 109.9(7) . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C23 C17 C16 111.9(7) . . ?
C23 C17 C22 107.8(7) . . ?
C16 C17 C22 106.6(7) . . ?
C23 C17 C18 108.5(8) . . ?
C16 C17 C18 113.4(7) . . ?
C22 C17 C18 108.4(7) . . ?
C9 C10 C13 106.9(7) . . ?
C9 C10 C11 108.2(7) . . ?
C13 C10 C11 112.2(7) . . ?
C9 C10 C12 109.3(7) . . ?
C13 C10 C12 112.5(7) . . ?
C11 C10 C12 107.7(7) . . ?
C8 C3 C12 111.5(8) . . ?
C8 C3 C2 112.2(7) . . ?
C12 C3 C2 111.8(7) . . ?
C8 C3 C4 107.9(7) . . ?
C12 C3 C4 107.0(6) . . ?
C2 C3 C4 106.1(7) . . ?
C9 C7 C6 110.0(7) . . ?
C9 C7 C8 109.2(7) . . ?
C6 C7 C8 109.7(7) . . ?
C9 C7 H7 109.3 . . ?
C6 C7 H7 109.3 . . ?
C8 C7 H7 109.3 . . ?
N2 C40 C41 121.5(9) . . ?
N2 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C7 C6 C5 108.3(7) . . ?
C7 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
C7 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
C1 C2 C3 113.0(7) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C19 C20 C21 111.3(8) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
O6 C15 O5 124.1(10) . . ?
O6 C15 C16 120.6(9) . . ?
O5 C15 C16 115.3(10) . . ?
C15 C16 C17 115.0(8) . . ?
C15 C16 H16A 108.5 . . ?
C17 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
C17 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C37 C41 C40 122.7(11) . . ?
C37 C41 H41 118.6 . . ?
C40 C41 H41 118.6 . . ?
C39 C38 C37 118.4(9) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C4 C5 C11 110.1(7) . . ?
C4 C5 C6 111.0(7) . . ?
C11 C5 C6 107.9(8) . . ?
C4 C5 H5 109.3 . . ?
C11 C5 H5 109.3 . . ?
C6 C5 H5 109.3 . . ?
C3 C8 C7 110.1(7) . . ?
C3 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C3 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 C7 110.7(7) . . ?
C10 C9 H9A 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C22 C21 C20 108.9(7) . . ?
C22 C21 C25 108.9(7) . . ?
C20 C21 C25 107.5(9) . . ?
C22 C21 H21 110.5 . . ?
C20 C21 H21 110.5 . . ?
C25 C21 H21 110.5 . . ?
C24 C25 C21 109.1(7) . . ?
C24 C25 H25A 109.9 . . ?
C21 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
C21 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C26 C24 C25 110.2(8) . . ?
C26 C24 C23 111.2(7) . . ?
C25 C24 C23 108.4(8) . . ?
C26 C24 H24 109.0 . . ?
C25 C24 H24 109.0 . . ?
C23 C24 H24 109.0 . . ?
C21 C22 C17 112.1(8) . . ?
C21 C22 H22A 109.2 . . ?
C17 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C17 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C41 C37 C38 114.7(10) . . ?
C41 C37 C36 123.5(11) . . ?
C38 C37 C36 121.6(11) . . ?
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
N1 C30 1.284(9) . ?
N1 C34 1.303(10) . ?
N1 Zn1 2.035(7) 1_566 ?
C34 C33 1.425(12) . ?
C34 H34 0.9300 . ?
C30 C31 1.307(12) . ?
C30 H30 0.9300 . ?
C33 C32 1.360(11) . ?
C33 H33 0.9300 . ?
C31 C32 1.449(12) . ?
C31 H31 0.9300 . ?
C32 C35 1.465(13) . ?
C35 C36 1.497(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.505(12) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
O7 C28 1.274(10) . ?
O7 Zn2 2.016(6) 2_676 ?
O8 C28 1.234(9) . ?
O8 Zn2 2.366(6) 2_676 ?
C28 C27 1.516(11) . ?
C28 Zn2 2.525(10) 2_676 ?
C27 C19 1.550(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
Zn1 O3 1.931(6) 2_565 ?
Zn1 O5 1.936(5) . ?
Zn1 O1 1.950(6) . ?
Zn1 N1 2.035(7) 1_544 ?
Zn2 O6 1.992(6) . ?
Zn2 O4 2.003(6) 2_565 ?
Zn2 O7 2.016(6) 2_676 ?
Zn2 N2 2.123(8) . ?
Zn2 O8 2.366(6) 2_676 ?
Zn2 O1 2.436(7) . ?
Zn2 C28 2.525(10) 2_676 ?
O2 C1 1.257(11) . ?
O1 C1 1.275(10) . ?
O3 C14 1.244(12) . ?
O3 Zn1 1.931(6) 2_565 ?
O4 C14 1.300(10) . ?
O4 Zn2 2.003(6) 2_565 ?
O5 C15 1.286(10) . ?
O6 C15 1.260(11) . ?
N2 C39 1.284(9) . ?
N2 C40 1.336(10) . ?
C18 C19 1.506(11) . ?
C18 C17 1.557(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C1 C2 1.527(11) . ?
C39 C38 1.375(14) . ?
C39 H39 0.9300 . ?
C14 C13 1.533(12) . ?
C11 C5 1.534(10) . ?
C11 C10 1.544(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C10 1.540(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C19 C20 1.522(11) . ?
C19 C26 1.529(11) . ?
C12 C3 1.523(10) . ?
C12 C10 1.554(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C26 C24 1.527(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C23 C17 1.529(10) . ?
C23 C24 1.558(11) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C4 C5 1.516(11) . ?
C4 C3 1.575(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C17 C16 1.533(11) . ?
C17 C22 1.538(10) . ?
C10 C9 1.521(10) . ?
C3 C8 1.513(11) . ?
C3 C2 1.555(11) . ?
C7 C9 1.532(10) . ?
C7 C6 1.532(10) . ?
C7 C8 1.552(11) . ?
C7 H7 0.9800 . ?
C40 C41 1.364(13) . ?
C40 H40 0.9300 . ?
C6 C5 1.545(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C20 C21 1.539(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C15 C16 1.525(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C41 C37 1.364(12) . ?
C41 H41 0.9300 . ?
C38 C37 1.409(13) . ?
C38 H38 0.9300 . ?
C5 H5 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C21 C22 1.525(11) . ?
C21 C25 1.550(11) . ?
C21 H21 0.9800 . ?
C25 C24 1.535(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C24 H24 0.9800 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
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
C30 N1 C34 C33 -1.3(13) . . . . ?
Zn1 N1 C34 C33 177.0(7) 1_566 . . . ?
C34 N1 C30 C31 -0.1(15) . . . . ?
Zn1 N1 C30 C31 -178.4(8) 1_566 . . . ?
N1 C34 C33 C32 0.2(14) . . . . ?
N1 C30 C31 C32 2.4(16) . . . . ?
C34 C33 C32 C31 2.0(13) . . . . ?
C34 C33 C32 C35 -178.6(9) . . . . ?
C30 C31 C32 C33 -3.2(13) . . . . ?
C30 C31 C32 C35 177.4(9) . . . . ?
C33 C32 C35 C36 -59.5(14) . . . . ?
C31 C32 C35 C36 119.9(10) . . . . ?
C32 C35 C36 C37 170.2(10) . . . . ?
Zn2 O8 C28 O7 0.2(9) 2_676 . . . ?
Zn2 O8 C28 C27 -177.2(9) 2_676 . . . ?
Zn2 O7 C28 O8 -0.2(11) 2_676 . . . ?
Zn2 O7 C28 C27 177.2(8) 2_676 . . . ?
O8 C28 C27 C19 74.8(11) . . . . ?
O7 C28 C27 C19 -102.6(11) . . . . ?
Zn2 C28 C27 C19 -89(5) 2_676 . . . ?
O3 Zn1 O1 C1 171.8(6) 2_565 . . . ?
O5 Zn1 O1 C1 -59.5(7) . . . . ?
N1 Zn1 O1 C1 61.2(7) 1_544 . . . ?
O3 Zn1 O1 Zn2 -71.2(3) 2_565 . . . ?
O5 Zn1 O1 Zn2 57.6(3) . . . . ?
N1 Zn1 O1 Zn2 178.2(2) 1_544 . . . ?
O6 Zn2 O1 C1 63.9(7) . . . . ?
O4 Zn2 O1 C1 176.4(7) 2_565 . . . ?
O7 Zn2 O1 C1 -31.7(7) 2_676 . . . ?
N2 Zn2 O1 C1 -149.6(16) . . . . ?
O8 Zn2 O1 C1 -90.8(7) 2_676 . . . ?
C28 Zn2 O1 C1 -61.8(7) 2_676 . . . ?
O6 Zn2 O1 Zn1 -54.4(2) . . . . ?
O4 Zn2 O1 Zn1 58.2(2) 2_565 . . . ?
O7 Zn2 O1 Zn1 -150.0(3) 2_676 . . . ?
N2 Zn2 O1 Zn1 92.1(17) . . . . ?
O8 Zn2 O1 Zn1 151.0(2) 2_676 . . . ?
C28 Zn2 O1 Zn1 180.0(3) 2_676 . . . ?
O3 Zn1 O5 C15 107.0(8) 2_565 . . . ?
O1 Zn1 O5 C15 -15.7(8) . . . . ?
N1 Zn1 O5 C15 -135.7(7) 1_544 . . . ?
O4 Zn2 O6 C15 -58.6(10) 2_565 . . . ?
O7 Zn2 O6 C15 111.4(10) 2_676 . . . ?
N2 Zn2 O6 C15 -150.3(10) . . . . ?
O8 Zn2 O6 C15 109.4(10) 2_676 . . . ?
O1 Zn2 O6 C15 25.7(10) . . . . ?
C28 Zn2 O6 C15 110.8(10) 2_676 . . . ?
O6 Zn2 N2 C39 -30.9(7) . . . . ?
O4 Zn2 N2 C39 -143.3(7) 2_565 . . . ?
O7 Zn2 N2 C39 65.6(7) 2_676 . . . ?
O8 Zn2 N2 C39 124.1(7) 2_676 . . . ?
O1 Zn2 N2 C39 -177.1(14) . . . . ?
C28 Zn2 N2 C39 95.5(7) 2_676 . . . ?
O6 Zn2 N2 C40 154.4(6) . . . . ?
O4 Zn2 N2 C40 42.0(6) 2_565 . . . ?
O7 Zn2 N2 C40 -109.1(6) 2_676 . . . ?
O8 Zn2 N2 C40 -50.6(6) 2_676 . . . ?
O1 Zn2 N2 C40 8(2) . . . . ?
C28 Zn2 N2 C40 -79.2(7) 2_676 . . . ?
Zn1 O1 C1 O2 16.6(12) . . . . ?
Zn2 O1 C1 O2 -87.7(10) . . . . ?
Zn1 O1 C1 C2 -158.3(6) . . . . ?
Zn2 O1 C1 C2 97.4(8) . . . . ?
C40 N2 C39 C38 1.0(14) . . . . ?
Zn2 N2 C39 C38 -173.8(7) . . . . ?
Zn1 O3 C14 O4 -9.1(14) 2_565 . . . ?
Zn1 O3 C14 C13 169.7(6) 2_565 . . . ?
Zn2 O4 C14 O3 9.8(17) 2_565 . . . ?
Zn2 O4 C14 C13 -169.1(6) 2_565 . . . ?
O3 C14 C13 C10 2.9(14) . . . . ?
O4 C14 C13 C10 -178.1(7) . . . . ?
C17 C18 C19 C20 -57.8(10) . . . . ?
C17 C18 C19 C26 61.2(11) . . . . ?
C17 C18 C19 C27 179.3(7) . . . . ?
C28 C27 C19 C18 47.3(11) . . . . ?
C28 C27 C19 C20 -75.7(10) . . . . ?
C28 C27 C19 C26 166.9(7) . . . . ?
C18 C19 C26 C24 -59.7(10) . . . . ?
C20 C19 C26 C24 61.1(10) . . . . ?
C27 C19 C26 C24 -179.7(7) . . . . ?
C24 C23 C17 C16 -177.1(7) . . . . ?
C24 C23 C17 C22 -60.3(10) . . . . ?
C24 C23 C17 C18 56.9(9) . . . . ?
C19 C18 C17 C23 -59.8(9) . . . . ?
C19 C18 C17 C16 175.2(7) . . . . ?
C19 C18 C17 C22 57.0(9) . . . . ?
C14 C13 C10 C9 -172.7(8) . . . . ?
C14 C13 C10 C11 68.9(11) . . . . ?
C14 C13 C10 C12 -52.8(10) . . . . ?
C5 C11 C10 C9 59.9(10) . . . . ?
C5 C11 C10 C13 177.6(7) . . . . ?
C5 C11 C10 C12 -58.1(9) . . . . ?
C3 C12 C10 C9 -56.2(9) . . . . ?
C3 C12 C10 C13 -174.8(7) . . . . ?
C3 C12 C10 C11 61.0(9) . . . . ?
C10 C12 C3 C8 56.1(9) . . . . ?
C10 C12 C3 C2 -177.5(7) . . . . ?
C10 C12 C3 C4 -61.7(9) . . . . ?
C5 C4 C3 C8 -59.4(9) . . . . ?
C5 C4 C3 C12 60.7(9) . . . . ?
C5 C4 C3 C2 -179.8(7) . . . . ?
C39 N2 C40 C41 -0.2(13) . . . . ?
Zn2 N2 C40 C41 174.8(7) . . . . ?
C9 C7 C6 C5 -61.0(10) . . . . ?
C8 C7 C6 C5 59.2(9) . . . . ?
O2 C1 C2 C3 -65.0(11) . . . . ?
O1 C1 C2 C3 110.1(10) . . . . ?
C8 C3 C2 C1 74.2(9) . . . . ?
C12 C3 C2 C1 -51.9(10) . . . . ?
C4 C3 C2 C1 -168.2(7) . . . . ?
C18 C19 C20 C21 57.8(10) . . . . ?
C26 C19 C20 C21 -62.3(11) . . . . ?
C27 C19 C20 C21 -179.4(8) . . . . ?
Zn2 O6 C15 O5 30.5(16) . . . . ?
Zn2 O6 C15 C16 -147.8(7) . . . . ?
Zn1 O5 C15 O6 -39.7(13) . . . . ?
Zn1 O5 C15 C16 138.8(6) . . . . ?
O6 C15 C16 C17 -77.9(11) . . . . ?
O5 C15 C16 C17 103.6(10) . . . . ?
C23 C17 C16 C15 -58.4(10) . . . . ?
C22 C17 C16 C15 -176.0(7) . . . . ?
C18 C17 C16 C15 64.8(10) . . . . ?
N2 C40 C41 C37 0.2(15) . . . . ?
N2 C39 C38 C37 -1.9(15) . . . . ?
C3 C4 C5 C11 -60.0(9) . . . . ?
C3 C4 C5 C6 59.5(9) . . . . ?
C10 C11 C5 C4 59.3(10) . . . . ?
C10 C11 C5 C6 -62.0(10) . . . . ?
C7 C6 C5 C4 -59.3(9) . . . . ?
C7 C6 C5 C11 61.5(9) . . . . ?
C12 C3 C8 C7 -57.0(9) . . . . ?
C2 C3 C8 C7 176.8(6) . . . . ?
C4 C3 C8 C7 60.3(9) . . . . ?
C9 C7 C8 C3 58.5(9) . . . . ?
C6 C7 C8 C3 -62.1(9) . . . . ?
C13 C10 C9 C7 -179.1(7) . . . . ?
C11 C10 C9 C7 -58.1(9) . . . . ?
C12 C10 C9 C7 58.9(9) . . . . ?
C6 C7 C9 C10 60.1(10) . . . . ?
C8 C7 C9 C10 -60.3(9) . . . . ?
C19 C20 C21 C22 -56.9(10) . . . . ?
C19 C20 C21 C25 60.9(9) . . . . ?
C22 C21 C25 C24 59.3(11) . . . . ?
C20 C21 C25 C24 -58.5(10) . . . . ?
C19 C26 C24 C25 -61.7(9) . . . . ?
C19 C26 C24 C23 58.6(9) . . . . ?
C21 C25 C24 C26 60.5(10) . . . . ?
C21 C25 C24 C23 -61.4(10) . . . . ?
C17 C23 C24 C26 -58.4(10) . . . . ?
C17 C23 C24 C25 62.9(10) . . . . ?
C20 C21 C22 C17 58.0(10) . . . . ?
C25 C21 C22 C17 -58.9(10) . . . . ?
C23 C17 C22 C21 59.4(10) . . . . ?
C16 C17 C22 C21 179.7(7) . . . . ?
C18 C17 C22 C21 -57.8(9) . . . . ?
C40 C41 C37 C38 -1.0(14) . . . . ?
C40 C41 C37 C36 -177.3(9) . . . . ?
C39 C38 C37 C41 1.7(14) . . . . ?
C39 C38 C37 C36 178.1(9) . . . . ?
C35 C36 C37 C41 52.0(14) . . . . ?
C35 C36 C37 C38 -124.1(10) . . . . ?
