#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/11/7201116.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_7201116
loop_
_publ_author_name
'Guo, Hua-Dong'
'Qiu, Dong-Fang'
'Guo, Xian-Min'
'Zheng, Guo-Li'
'Wang, Xiao'
'Dang, Song'
'Zhang, Hong-Jie'
_publ_section_title
;
 Entangled metal--organic frameworks modulated by N-donor ligands of
 different conformations
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2425
_journal_paper_doi               10.1039/b905190m
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C47 H41 N3 O10 Zn2'
_chemical_formula_sum            'C47 H41 N3 O10 Zn2'
_chemical_formula_weight         938.57
_chemical_melting_point          ?
_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                90.000
_cell_angle_beta                 124.565(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   33.894(5)
_cell_length_b                   21.734(5)
_cell_length_c                   20.420(5)
_cell_measurement_reflns_used    12247
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.20
_cell_volume                     12387(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34589
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.926
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.315
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         12247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0821
_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)+(0.1744P)²+47.4506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2704
_refine_ls_wR_factor_ref         0.3086
_reflns_number_gt                7212
_reflns_number_total             12247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905190m.txt
_cod_data_source_block           compound2
_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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     'C -2yc'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7201116
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3806(2) 0.0816(4) -0.1769(4) 0.053(2) Uani 1 1 d . . .
H1 H 0.4122 0.0938 -0.1408 0.064 Uiso 1 1 calc R . .
C2 C 0.3429(2) 0.1108(3) -0.1781(4) 0.0474(17) Uani 1 1 d . . .
C3 C 0.2965(3) 0.0910(4) -0.2301(5) 0.059(2) Uani 1 1 d . . .
H3 H 0.2720 0.1104 -0.2300 0.070 Uiso 1 1 calc R . .
C4 C 0.2855(3) 0.0437(4) -0.2815(5) 0.062(2) Uani 1 1 d . . .
H4 H 0.2540 0.0303 -0.3153 0.074 Uiso 1 1 calc R . .
C5 C 0.2831(2) -0.0687(3) -0.3915(4) 0.0493(18) Uani 1 1 d . . .
H5 H 0.2520 -0.0621 -0.4061 0.059 Uiso 1 1 calc R . .
C6 C 0.2931(2) -0.1138(3) -0.4284(4) 0.0456(17) Uani 1 1 d . . .
H6 H 0.2681 -0.1376 -0.4683 0.055 Uiso 1 1 calc R . .
C7 C 0.3393(2) -0.1242(3) -0.4072(4) 0.0423(16) Uani 1 1 d . . .
C8 C 0.3771(2) -0.0898(3) -0.3461(4) 0.0516(19) Uani 1 1 d . . .
H8 H 0.4083 -0.0971 -0.3306 0.062 Uiso 1 1 calc R . .
C9 C 0.4037(3) -0.0028(4) -0.2397(6) 0.074(3) Uani 1 1 d . . .
C10 C 0.3697(2) 0.0349(4) -0.2298(5) 0.055(2) Uani 1 1 d . . .
C11 C 0.3219(3) 0.0154(3) -0.2831(4) 0.0505(19) Uani 1 1 d . . .
C12 C 0.3208(2) -0.0339(3) -0.3326(4) 0.0475(18) Uani 1 1 d . . .
C13 C 0.3681(2) -0.0456(4) -0.3092(4) 0.0512(19) Uani 1 1 d . . .
C14 C 0.4301(4) 0.0380(5) -0.2641(8) 0.130(6) Uani 1 1 d . . .
H14A H 0.4512 0.0131 -0.2703 0.196 Uiso 1 1 calc R . .
H14B H 0.4485 0.0685 -0.2238 0.196 Uiso 1 1 calc R . .
H14C H 0.4073 0.0580 -0.3136 0.196 Uiso 1 1 calc R . .
C15 C 0.4380(3) -0.0410(5) -0.1645(6) 0.111(5) Uani 1 1 d . . .
H15A H 0.4591 -0.0644 -0.1721 0.167 Uiso 1 1 calc R . .
H15B H 0.4197 -0.0684 -0.1546 0.167 Uiso 1 1 calc R . .
H15C H 0.4565 -0.0139 -0.1198 0.167 Uiso 1 1 calc R . .
C16 C 0.3534(3) 0.1620(3) -0.1217(4) 0.0428(16) Uani 1 1 d . . .
C17 C 0.3484(2) -0.1722(3) -0.4494(4) 0.0368(14) Uani 1 1 d . . .
C18 C 0.3403(2) 0.4087(3) -0.2251(4) 0.0491(18) Uani 1 1 d . . .
H18 H 0.3087 0.4000 -0.2436 0.059 Uiso 1 1 calc R . .
C19 C 0.3780(3) 0.3772(3) -0.1589(4) 0.0529(19) Uani 1 1 d . . .
C20 C 0.4246(3) 0.3914(4) -0.1306(5) 0.083(3) Uani 1 1 d . . .
H20 H 0.4494 0.3702 -0.0868 0.100 Uiso 1 1 calc R . .
C21 C 0.4353(3) 0.4353(5) -0.1648(6) 0.099(4) Uani 1 1 d . . .
H21 H 0.4671 0.4443 -0.1445 0.119 Uiso 1 1 calc R . .
C22 C 0.4364(3) 0.5490(5) -0.2702(5) 0.082(3) Uani 1 1 d . . .
H22 H 0.4678 0.5390 -0.2298 0.098 Uiso 1 1 calc R . .
C23 C 0.4275(3) 0.5953(4) -0.3221(5) 0.065(2) Uani 1 1 d . . .
H23 H 0.4528 0.6170 -0.3166 0.078 Uiso 1 1 calc R . .
C24 C 0.3803(2) 0.6104(3) -0.3837(4) 0.0424(16) Uani 1 1 d . . .
C25 C 0.3425(2) 0.5769(3) -0.3912(4) 0.0430(16) Uani 1 1 d . . .
H25 H 0.3110 0.5860 -0.4321 0.052 Uiso 1 1 calc R . .
C26 C 0.3164(2) 0.4913(4) -0.3346(4) 0.054(2) Uani 1 1 d . . .
C27 C 0.3502(2) 0.4519(4) -0.2619(4) 0.053(2) Uani 1 1 d . . .
C28 C 0.3984(3) 0.4671(4) -0.2309(5) 0.069(3) Uani 1 1 d . . .
C29 C 0.3990(2) 0.5169(4) -0.2774(5) 0.059(2) Uani 1 1 d . . .
C30 C 0.3518(2) 0.5312(3) -0.3385(4) 0.0470(17) Uani 1 1 d . . .
C31 C 0.2841(3) 0.5301(5) -0.3204(7) 0.090(4) Uani 1 1 d . . .
H31A H 0.2622 0.5036 -0.3183 0.136 Uiso 1 1 calc R . .
H31B H 0.2664 0.5590 -0.3631 0.136 Uiso 1 1 calc R . .
H31C H 0.3035 0.5519 -0.2710 0.136 Uiso 1 1 calc R . .
C32 C 0.2870(4) 0.4524(5) -0.4091(5) 0.094(4) Uani 1 1 d . . .
H32A H 0.2649 0.4277 -0.4055 0.141 Uiso 1 1 calc R . .
H32B H 0.3080 0.4262 -0.4141 0.141 Uiso 1 1 calc R . .
H32C H 0.2697 0.4788 -0.4547 0.141 Uiso 1 1 calc R . .
C33 C 0.3672(3) 0.3296(3) -0.1174(4) 0.0438(16) Uani 1 1 d . . .
C34 C 0.3707(2) 0.6619(3) -0.4394(4) 0.0375(15) Uani 1 1 d . . .
C35 C 0.2083(2) 0.2360(4) -0.1406(5) 0.060(2) Uani 1 1 d . . .
H35 H 0.2232 0.2119 -0.0949 0.073 Uiso 1 1 calc R . .
C36 C 0.1590(3) 0.2356(4) -0.1903(5) 0.064(2) Uani 1 1 d . . .
H36 H 0.1415 0.2110 -0.1783 0.077 Uiso 1 1 calc R . .
C37 C 0.1361(2) 0.2711(3) -0.2565(4) 0.0432(17) Uani 1 1 d . . .
C38 C 0.1643(2) 0.3058(5) -0.2699(5) 0.074(3) Uani 1 1 d . . .
H38 H 0.1502 0.3316 -0.3139 0.088 Uiso 1 1 calc R . .
C39 C 0.2133(2) 0.3029(4) -0.2189(4) 0.062(2) Uani 1 1 d . . .
H39 H 0.2316 0.3262 -0.2305 0.074 Uiso 1 1 calc R . .
C40 C 0.0834(3) 0.2720(3) -0.3093(4) 0.0438(16) Uiso 1 1 d . . .
C41 C 0.0554(4) 0.2648(4) -0.2823(6) 0.074(3) Uiso 1 1 d . . .
H41 H 0.0694 0.2600 -0.2281 0.089 Uiso 1 1 calc R . .
C42 C 0.0061(4) 0.2646(4) -0.3347(6) 0.074(3) Uiso 1 1 d . . .
H42 H -0.0121 0.2592 -0.3142 0.089 Uiso 1 1 calc R . .
C43 C 0.0100(3) 0.2836(4) -0.4373(6) 0.075(3) Uiso 1 1 d . . .
H43 H -0.0053 0.2939 -0.4907 0.090 Uiso 1 1 calc R . .
C44 C 0.0599(4) 0.2820(5) -0.3897(6) 0.082(3) Uiso 1 1 d . . .
H44 H 0.0772 0.2877 -0.4120 0.098 Uiso 1 1 calc R . .
N1 N 0.23544(17) 0.2688(2) -0.1547(3) 0.0344(12) Uani 1 1 d . . .
N2 N -0.01622(19) 0.2715(2) -0.4110(3) 0.0365(12) Uiso 1 1 d . . .
O1 O 0.39679(18) 0.1711(2) -0.0657(3) 0.0567(14) Uani 1 1 d . . .
O2 O 0.31879(17) 0.1915(2) -0.1327(3) 0.0543(13) Uani 1 1 d . . .
O3 O 0.31319(16) -0.2035(2) -0.5012(3) 0.0456(11) Uani 1 1 d . . .
O4 O 0.39018(17) -0.1774(2) -0.4308(3) 0.0517(13) Uani 1 1 d . . .
O5 O 0.32493(17) 0.3208(2) -0.1411(3) 0.0502(12) Uani 1 1 d . . .
O6 O 0.40275(17) 0.3011(2) -0.0619(3) 0.0577(14) Uani 1 1 d . . .
O7 O 0.32876(16) 0.6685(2) -0.4990(3) 0.0461(12) Uani 1 1 d . . .
O8 O 0.40571(17) 0.6953(2) -0.4207(3) 0.0529(13) Uani 1 1 d . . .
OW1 O 0.3878(10) -0.0183(11) -0.0116(15) 0.400(13) Uiso 1 1 d . . .
Zn1 Zn 0.41102(2) 0.23565(3) 0.01605(4) 0.0267(2) Uani 1 1 d . . .
Zn2 Zn 0.30824(2) 0.26428(3) -0.08144(4) 0.0265(2) 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
_geom_angle_publ_flag
C10 C1 C2 118.8(6) . . ?
C10 C1 H1 120.6 . . ?
C2 C1 H1 120.6 . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 C16 119.7(6) . . ?
C1 C2 C16 120.3(6) . . ?
C4 C3 C2 121.5(7) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C11 119.5(7) . . ?
C3 C4 H4 120.2 . . ?
C11 C4 H4 120.2 . . ?
C12 C5 C6 118.0(6) . . ?
C12 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C7 C6 C5 121.6(6) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 119.6(6) . . ?
C6 C7 C17 119.9(6) . . ?
C8 C7 C17 120.5(6) . . ?
C13 C8 C7 119.6(6) . . ?
C13 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C14 111.1(8) . . ?
C10 C9 C15 110.9(8) . . ?
C14 C9 C15 112.8(9) . . ?
C10 C9 C13 100.9(6) . . ?
C14 C9 C13 110.3(8) . . ?
C15 C9 C13 110.2(8) . . ?
C1 C10 C11 120.6(6) . . ?
C1 C10 C9 128.2(7) . . ?
C11 C10 C9 111.2(6) . . ?
C4 C11 C10 119.5(6) . . ?
C4 C11 C12 131.6(6) . . ?
C10 C11 C12 108.9(6) . . ?
C5 C12 C13 120.5(6) . . ?
C5 C12 C11 130.8(6) . . ?
C13 C12 C11 108.6(6) . . ?
C8 C13 C12 120.6(6) . . ?
C8 C13 C9 129.1(6) . . ?
C12 C13 C9 110.4(6) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 O1 125.2(6) . . ?
O2 C16 C2 117.4(6) . . ?
O1 C16 C2 117.4(6) . . ?
O4 C17 O3 125.5(6) . . ?
O4 C17 C7 117.2(6) . . ?
O3 C17 C7 117.3(6) . . ?
C27 C18 C19 119.6(6) . . ?
C27 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 119.8(6) . . ?
C20 C19 C33 120.4(6) . . ?
C18 C19 C33 119.7(6) . . ?
C21 C20 C19 121.6(7) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C28 119.7(8) . . ?
C20 C21 H21 120.1 . . ?
C28 C21 H21 120.1 . . ?
C23 C22 C29 120.3(7) . . ?
C23 C22 H22 119.9 . . ?
C29 C22 H22 119.9 . . ?
C22 C23 C24 120.4(7) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 118.9(6) . . ?
C23 C24 C34 120.2(6) . . ?
C25 C24 C34 120.9(6) . . ?
C30 C25 C24 120.2(6) . . ?
C30 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C32 C26 C30 110.8(7) . . ?
C32 C26 C27 111.5(7) . . ?
C30 C26 C27 101.1(5) . . ?
C32 C26 C31 111.2(8) . . ?
C30 C26 C31 111.6(7) . . ?
C27 C26 C31 110.3(7) . . ?
C18 C27 C28 119.9(6) . . ?
C18 C27 C26 130.0(6) . . ?
C28 C27 C26 110.1(6) . . ?
C21 C28 C27 119.3(7) . . ?
C21 C28 C29 131.8(7) . . ?
C27 C28 C29 108.9(6) . . ?
C22 C29 C30 120.0(6) . . ?
C22 C29 C28 131.4(7) . . ?
C30 C29 C28 108.5(6) . . ?
C25 C30 C29 120.2(6) . . ?
C25 C30 C26 128.3(6) . . ?
C29 C30 C26 111.4(6) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5 C33 O6 125.5(6) . . ?
O5 C33 C19 118.9(6) . . ?
O6 C33 C19 115.6(6) . . ?
O7 C34 O8 126.1(6) . . ?
O7 C34 C24 117.7(6) . . ?
O8 C34 C24 116.2(6) . . ?
N1 C35 C36 123.2(7) . . ?
N1 C35 H35 118.4 . . ?
C36 C35 H35 118.4 . . ?
C37 C36 C35 120.0(7) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 116.5(6) . . ?
C36 C37 C40 120.6(6) . . ?
C38 C37 C40 122.9(6) . . ?
C37 C38 C39 120.5(7) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
N1 C39 C38 123.0(7) . . ?
N1 C39 H39 118.5 . . ?
C38 C39 H39 118.5 . . ?
C41 C40 C44 116.2(8) . . ?
C41 C40 C37 122.8(7) . . ?
C44 C40 C37 121.0(7) . . ?
C40 C41 C42 120.3(9) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
N2 C42 C41 123.8(9) . . ?
N2 C42 H42 118.1 . . ?
C41 C42 H42 118.1 . . ?
N2 C43 C44 123.4(9) . . ?
N2 C43 H43 118.3 . . ?
C44 C43 H43 118.3 . . ?
C40 C44 C43 119.2(9) . . ?
C40 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C39 N1 C35 116.8(6) . . ?
C39 N1 Zn2 122.0(4) . . ?
C35 N1 Zn2 121.2(4) . . ?
C42 N2 C43 116.7(8) . . ?
C42 N2 Zn1 120.6(6) . 8_455 ?
C43 N2 Zn1 122.7(6) . 8_455 ?
C16 O1 Zn1 117.8(4) . . ?
C16 O2 Zn2 137.1(5) . . ?
C17 O3 Zn2 129.5(4) . 6 ?
C17 O4 Zn1 124.8(4) . 6 ?
C33 O5 Zn2 121.0(4) . . ?
C33 O6 Zn1 133.6(4) . . ?
C34 O7 Zn2 123.8(4) . 6_565 ?
C34 O8 Zn1 129.6(4) . 6_565 ?
O1 Zn1 O6 88.7(2) . . ?
O1 Zn1 O4 90.9(2) . 6_556 ?
O6 Zn1 O4 156.5(2) . 6_556 ?
O1 Zn1 N2 100.0(2) . 8_556 ?
O6 Zn1 N2 101.4(2) . 8_556 ?
O4 Zn1 N2 101.8(2) 6_556 8_556 ?
O1 Zn1 O8 164.4(2) . 6_566 ?
O6 Zn1 O8 87.6(2) . 6_566 ?
O4 Zn1 O8 86.5(2) 6_556 6_566 ?
N2 Zn1 O8 95.6(2) 8_556 6_566 ?
O1 Zn1 Zn2 87.23(15) . . ?
O6 Zn1 Zn2 74.76(14) . . ?
O4 Zn1 Zn2 81.75(13) 6_556 . ?
N2 Zn1 Zn2 171.79(14) 8_556 . ?
O8 Zn1 Zn2 77.16(13) 6_566 . ?
O5 Zn2 O7 88.9(2) . 6_566 ?
O5 Zn2 O3 162.68(19) . 6_556 ?
O7 Zn2 O3 88.1(2) 6_566 6_556 ?
O5 Zn2 N1 99.5(2) . . ?
O7 Zn2 N1 106.05(19) 6_566 . ?
O3 Zn2 N1 97.75(19) 6_556 . ?
O5 Zn2 O2 88.4(2) . . ?
O7 Zn2 O2 155.11(19) 6_566 . ?
O3 Zn2 O2 87.2(2) 6_556 . ?
N1 Zn2 O2 98.8(2) . . ?
O5 Zn2 Zn1 84.68(14) . . ?
O7 Zn2 Zn1 82.75(13) 6_566 . ?
O3 Zn2 Zn1 78.02(13) 6_556 . ?
N1 Zn2 Zn1 170.24(14) . . ?
O2 Zn2 Zn1 72.37(14) . . ?
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
C1 C10 1.372(9) . ?
C1 C2 1.412(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(10) . ?
C2 C16 1.491(9) . ?
C3 C4 1.364(10) . ?
C3 H3 0.9300 . ?
C4 C11 1.395(9) . ?
C4 H4 0.9300 . ?
C5 C12 1.381(9) . ?
C5 C6 1.389(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.393(9) . ?
C7 C17 1.492(8) . ?
C8 C13 1.359(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.520(10) . ?
C9 C14 1.530(14) . ?
C9 C15 1.541(14) . ?
C9 C13 1.547(10) . ?
C10 C11 1.409(10) . ?
C11 C12 1.458(9) . ?
C12 C13 1.412(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O2 1.242(8) . ?
C16 O1 1.265(8) . ?
C17 O4 1.246(7) . ?
C17 O3 1.254(7) . ?
C18 C27 1.360(9) . ?
C18 C19 1.403(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(10) . ?
C19 C33 1.508(9) . ?
C20 C21 1.348(11) . ?
C20 H20 0.9300 . ?
C21 C28 1.397(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(10) . ?
C22 C29 1.380(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.401(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.405(9) . ?
C24 C34 1.495(8) . ?
C25 C30 1.363(9) . ?
C25 H25 0.9300 . ?
C26 C32 1.516(12) . ?
C26 C30 1.518(9) . ?
C26 C27 1.523(9) . ?
C26 C31 1.535(12) . ?
C27 C28 1.415(10) . ?
C28 C29 1.446(10) . ?
C29 C30 1.395(9) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 O5 1.239(8) . ?
C33 O6 1.254(8) . ?
C34 O7 1.248(8) . ?
C34 O8 1.252(8) . ?
C35 N1 1.317(9) . ?
C35 C36 1.378(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.354(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.360(10) . ?
C37 C40 1.474(10) . ?
C38 C39 1.372(9) . ?
C38 H38 0.9300 . ?
C39 N1 1.309(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.350(11) . ?
C40 C44 1.376(12) . ?
C41 C42 1.380(13) . ?
C41 H41 0.9300 . ?
C42 N2 1.297(11) . ?
C42 H42 0.9300 . ?
C43 N2 1.301(10) . ?
C43 C44 1.393(13) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
N1 Zn2 2.037(5) . ?
N2 Zn1 2.039(5) 8_455 ?
O1 Zn1 2.018(5) . ?
O2 Zn2 2.037(5) . ?
O3 Zn2 2.036(4) 6 ?
O4 Zn1 2.038(4) 6 ?
O5 Zn2 2.023(4) . ?
O6 Zn1 2.031(5) . ?
O7 Zn2 2.030(4) 6_565 ?
O8 Zn1 2.054(4) 6_565 ?
Zn1 O4 2.038(4) 6_556 ?
Zn1 N2 2.039(5) 8_556 ?
Zn1 O8 2.054(4) 6_566 ?
Zn1 Zn2 2.9354(10) . ?
Zn2 O7 2.030(4) 6_566 ?
Zn2 O3 2.036(4) 6_556 ?
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
C10 C1 C2 C3 2.2(12) . . . . ?
C10 C1 C2 C16 -179.7(7) . . . . ?
C1 C2 C3 C4 -0.6(13) . . . . ?
C16 C2 C3 C4 -178.8(8) . . . . ?
C2 C3 C4 C11 -1.4(14) . . . . ?
C12 C5 C6 C7 0.2(12) . . . . ?
C5 C6 C7 C8 1.6(11) . . . . ?
C5 C6 C7 C17 -178.7(7) . . . . ?
C6 C7 C8 C13 -1.5(12) . . . . ?
C17 C7 C8 C13 178.9(7) . . . . ?
C2 C1 C10 C11 -1.6(13) . . . . ?
C2 C1 C10 C9 179.7(9) . . . . ?
C14 C9 C10 C1 -62.4(13) . . . . ?
C15 C9 C10 C1 64.0(13) . . . . ?
C13 C9 C10 C1 -179.3(9) . . . . ?
C14 C9 C10 C11 118.9(9) . . . . ?
C15 C9 C10 C11 -114.7(8) . . . . ?
C13 C9 C10 C11 2.0(10) . . . . ?
C3 C4 C11 C10 2.0(13) . . . . ?
C3 C4 C11 C12 -177.7(8) . . . . ?
C1 C10 C11 C4 -0.4(13) . . . . ?
C9 C10 C11 C4 178.5(8) . . . . ?
C1 C10 C11 C12 179.3(8) . . . . ?
C9 C10 C11 C12 -1.8(11) . . . . ?
C6 C5 C12 C13 -2.1(12) . . . . ?
C6 C5 C12 C11 -179.1(8) . . . . ?
C4 C11 C12 C5 -2.2(16) . . . . ?
C10 C11 C12 C5 178.1(8) . . . . ?
C4 C11 C12 C13 -179.5(9) . . . . ?
C10 C11 C12 C13 0.8(10) . . . . ?
C7 C8 C13 C12 -0.5(12) . . . . ?
C7 C8 C13 C9 178.9(8) . . . . ?
C5 C12 C13 C8 2.3(13) . . . . ?
C11 C12 C13 C8 179.9(8) . . . . ?
C5 C12 C13 C9 -177.2(8) . . . . ?
C11 C12 C13 C9 0.5(10) . . . . ?
C10 C9 C13 C8 179.2(9) . . . . ?
C14 C9 C13 C8 61.6(13) . . . . ?
C15 C9 C13 C8 -63.6(12) . . . . ?
C10 C9 C13 C12 -1.4(10) . . . . ?
C14 C9 C13 C12 -119.0(9) . . . . ?
C15 C9 C13 C12 115.8(8) . . . . ?
C3 C2 C16 O2 -11.6(11) . . . . ?
C1 C2 C16 O2 170.3(7) . . . . ?
C3 C2 C16 O1 167.2(7) . . . . ?
C1 C2 C16 O1 -11.0(11) . . . . ?
C6 C7 C17 O4 176.3(7) . . . . ?
C8 C7 C17 O4 -4.0(10) . . . . ?
C6 C7 C17 O3 -3.0(10) . . . . ?
C8 C7 C17 O3 176.6(7) . . . . ?
C27 C18 C19 C20 1.6(13) . . . . ?
C27 C18 C19 C33 179.4(7) . . . . ?
C18 C19 C20 C21 0.2(16) . . . . ?
C33 C19 C20 C21 -177.6(10) . . . . ?
C19 C20 C21 C28 -0.4(19) . . . . ?
C29 C22 C23 C24 -0.7(16) . . . . ?
C22 C23 C24 C25 -0.2(13) . . . . ?
C22 C23 C24 C34 178.8(8) . . . . ?
C23 C24 C25 C30 0.8(11) . . . . ?
C34 C24 C25 C30 -178.2(6) . . . . ?
C19 C18 C27 C28 -3.2(13) . . . . ?
C19 C18 C27 C26 178.8(8) . . . . ?
C32 C26 C27 C18 -65.6(12) . . . . ?
C30 C26 C27 C18 176.7(9) . . . . ?
C31 C26 C27 C18 58.6(12) . . . . ?
C32 C26 C27 C28 116.3(9) . . . . ?
C30 C26 C27 C28 -1.4(10) . . . . ?
C31 C26 C27 C28 -119.6(8) . . . . ?
C20 C21 C28 C27 -1.2(18) . . . . ?
C20 C21 C28 C29 177.6(11) . . . . ?
C18 C27 C28 C21 3.0(15) . . . . ?
C26 C27 C28 C21 -178.6(10) . . . . ?
C18 C27 C28 C29 -176.1(8) . . . . ?
C26 C27 C28 C29 2.3(11) . . . . ?
C23 C22 C29 C30 0.9(16) . . . . ?
C23 C22 C29 C28 -179.4(10) . . . . ?
C21 C28 C29 C22 -1(2) . . . . ?
C27 C28 C29 C22 178.1(11) . . . . ?
C21 C28 C29 C30 178.9(12) . . . . ?
C27 C28 C29 C30 -2.2(11) . . . . ?
C24 C25 C30 C29 -0.6(12) . . . . ?
C24 C25 C30 C26 177.9(8) . . . . ?
C22 C29 C30 C25 -0.3(14) . . . . ?
C28 C29 C30 C25 180.0(8) . . . . ?
C22 C29 C30 C26 -179.0(9) . . . . ?
C28 C29 C30 C26 1.3(11) . . . . ?
C32 C26 C30 C25 63.2(11) . . . . ?
C27 C26 C30 C25 -178.5(8) . . . . ?
C31 C26 C30 C25 -61.3(11) . . . . ?
C32 C26 C30 C29 -118.2(8) . . . . ?
C27 C26 C30 C29 0.1(9) . . . . ?
C31 C26 C30 C29 117.3(8) . . . . ?
C20 C19 C33 O5 175.2(9) . . . . ?
C18 C19 C33 O5 -2.5(11) . . . . ?
C20 C19 C33 O6 -6.4(12) . . . . ?
C18 C19 C33 O6 175.9(7) . . . . ?
C23 C24 C34 O7 171.1(7) . . . . ?
C25 C24 C34 O7 -9.9(10) . . . . ?
C23 C24 C34 O8 -10.1(10) . . . . ?
C25 C24 C34 O8 168.8(7) . . . . ?
N1 C35 C36 C37 -1.3(15) . . . . ?
C35 C36 C37 C38 0.0(14) . . . . ?
C35 C36 C37 C40 -178.8(8) . . . . ?
C36 C37 C38 C39 1.5(14) . . . . ?
C40 C37 C38 C39 -179.7(8) . . . . ?
C37 C38 C39 N1 -1.9(15) . . . . ?
C36 C37 C40 C41 32.3(12) . . . . ?
C38 C37 C40 C41 -146.4(9) . . . . ?
C36 C37 C40 C44 -149.4(9) . . . . ?
C38 C37 C40 C44 31.9(12) . . . . ?
C44 C40 C41 C42 3.2(13) . . . . ?
C37 C40 C41 C42 -178.4(7) . . . . ?
C40 C41 C42 N2 -0.5(14) . . . . ?
C41 C40 C44 C43 -0.5(13) . . . . ?
C37 C40 C44 C43 -178.9(8) . . . . ?
N2 C43 C44 C40 -5.4(15) . . . . ?
C38 C39 N1 C35 0.6(13) . . . . ?
C38 C39 N1 Zn2 178.8(7) . . . . ?
C36 C35 N1 C39 1.0(13) . . . . ?
C36 C35 N1 Zn2 -177.2(7) . . . . ?
C41 C42 N2 C43 -5.1(13) . . . . ?
C41 C42 N2 Zn1 175.7(7) . . . 8_455 ?
C44 C43 N2 C42 8.0(13) . . . . ?
C44 C43 N2 Zn1 -172.8(7) . . . 8_455 ?
O2 C16 O1 Zn1 3.4(10) . . . . ?
C2 C16 O1 Zn1 -175.2(5) . . . . ?
O1 C16 O2 Zn2 2.5(12) . . . . ?
C2 C16 O2 Zn2 -178.8(5) . . . . ?
O4 C17 O3 Zn2 -8.4(10) . . . 6 ?
C7 C17 O3 Zn2 170.8(4) . . . 6 ?
O3 C17 O4 Zn1 3.0(10) . . . 6 ?
C7 C17 O4 Zn1 -176.3(4) . . . 6 ?
O6 C33 O5 Zn2 8.2(11) . . . . ?
C19 C33 O5 Zn2 -173.6(5) . . . . ?
O5 C33 O6 Zn1 -4.0(12) . . . . ?
C19 C33 O6 Zn1 177.7(5) . . . . ?
O8 C34 O7 Zn2 1.1(10) . . . 6_565 ?
C24 C34 O7 Zn2 179.7(4) . . . 6_565 ?
O7 C34 O8 Zn1 -8.7(10) . . . 6_565 ?
C24 C34 O8 Zn1 172.7(4) . . . 6_565 ?
C16 O1 Zn1 O6 -79.5(5) . . . . ?
C16 O1 Zn1 O4 77.0(5) . . . 6_556 ?
C16 O1 Zn1 N2 179.1(5) . . . 8_556 ?
C16 O1 Zn1 O8 -3.3(12) . . . 6_566 ?
C16 O1 Zn1 Zn2 -4.7(5) . . . . ?
C33 O6 Zn1 O1 86.5(7) . . . . ?
C33 O6 Zn1 O4 -2.7(11) . . . 6_556 ?
C33 O6 Zn1 N2 -173.5(7) . . . 8_556 ?
C33 O6 Zn1 O8 -78.3(7) . . . 6_566 ?
C33 O6 Zn1 Zn2 -1.0(7) . . . . ?
C33 O5 Zn2 O7 76.4(6) . . . 6_566 ?
C33 O5 Zn2 O3 -3.8(11) . . . 6_556 ?
C33 O5 Zn2 N1 -177.5(6) . . . . ?
C33 O5 Zn2 O2 -78.9(6) . . . . ?
C33 O5 Zn2 Zn1 -6.4(5) . . . . ?
C39 N1 Zn2 O5 -1.0(6) . . . . ?
C35 N1 Zn2 O5 177.0(6) . . . . ?
C39 N1 Zn2 O7 90.6(6) . . . 6_566 ?
C35 N1 Zn2 O7 -91.3(6) . . . 6_566 ?
C39 N1 Zn2 O3 -179.1(6) . . . 6_556 ?
C35 N1 Zn2 O3 -1.1(6) . . . 6_556 ?
C39 N1 Zn2 O2 -90.8(6) . . . . ?
C35 N1 Zn2 O2 87.2(6) . . . . ?
C39 N1 Zn2 Zn1 -115.5(9) . . . . ?
C35 N1 Zn2 Zn1 62.5(12) . . . . ?
C16 O2 Zn2 O5 80.2(7) . . . . ?
C16 O2 Zn2 O7 -3.7(11) . . . 6_566 ?
C16 O2 Zn2 O3 -83.1(7) . . . 6_556 ?
C16 O2 Zn2 N1 179.5(7) . . . . ?
C16 O2 Zn2 Zn1 -4.7(7) . . . . ?
O1 Zn1 Zn2 O5 -86.3(2) . . . . ?
O6 Zn1 Zn2 O5 3.0(2) . . . . ?
O4 Zn1 Zn2 O5 -177.7(2) 6_556 . . . ?
N2 Zn1 Zn2 O5 66.0(11) 8_556 . . . ?
O8 Zn1 Zn2 O5 94.1(2) 6_566 . . . ?
O1 Zn1 Zn2 O7 -175.9(2) . . . 6_566 ?
O6 Zn1 Zn2 O7 -86.6(2) . . . 6_566 ?
O4 Zn1 Zn2 O7 92.7(2) 6_556 . . 6_566 ?
N2 Zn1 Zn2 O7 -23.6(11) 8_556 . . 6_566 ?
O8 Zn1 Zn2 O7 4.5(2) 6_566 . . 6_566 ?
O1 Zn1 Zn2 O3 94.5(2) . . . 6_556 ?
O6 Zn1 Zn2 O3 -176.2(2) . . . 6_556 ?
O4 Zn1 Zn2 O3 3.2(2) 6_556 . . 6_556 ?
N2 Zn1 Zn2 O3 -113.2(11) 8_556 . . 6_556 ?
O8 Zn1 Zn2 O3 -85.1(2) 6_566 . . 6_556 ?
O1 Zn1 Zn2 N1 29.4(9) . . . . ?
O6 Zn1 Zn2 N1 118.7(9) . . . . ?
O4 Zn1 Zn2 N1 -62.0(9) 6_556 . . . ?
N2 Zn1 Zn2 N1 -178.3(13) 8_556 . . . ?
O8 Zn1 Zn2 N1 -150.2(9) 6_566 . . . ?
O1 Zn1 Zn2 O2 3.6(2) . . . . ?
O6 Zn1 Zn2 O2 93.0(2) . . . . ?
O4 Zn1 Zn2 O2 -87.7(2) 6_556 . . . ?
N2 Zn1 Zn2 O2 155.9(11) 8_556 . . . ?
O8 Zn1 Zn2 O2 -176.0(2) 6_566 . . . ?
