#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:45:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180447 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/16/7211656.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_7211656
loop_
_publ_author_name
'Li, Cheng-Peng'
'Yu, Qian'
'Zhang, Zhi-Hui'
'Du, Miao'
_publ_section_title
;
 Multifarious ZnII and CdII coordination frameworks constructed by a
 versatile trans-1-(2-pyridyl)-2-(4-pyridyl)ethylene tecton and various
 benzenedicarboxyl ligands
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              834
_journal_paper_doi               10.1039/b912001g
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C40 H30 N4 O9 Zn2'
_chemical_formula_weight         841.42
_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                106.586(2)
_cell_angle_beta                 90.654(2)
_cell_angle_gamma                103.408(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1817(15)
_cell_length_b                   12.3737(18)
_cell_length_c                   15.970(2)
_cell_measurement_reflns_used    4005
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.36
_cell_volume                     1869.2(5)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'APEX II 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10146
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         6519
_refine_ls_number_restraints     275
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0585P)²+1.1232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                5037
_reflns_number_total             6519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912001g.txt
_cod_data_source_block           5
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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_H-M      P-1
_cod_database_code               7211656
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
Zn1 Zn 0.78046(4) 0.86040(3) 0.81522(2) 0.03164(13) Uani 1 1 d . . .
Zn2 Zn 0.73339(4) 0.61939(3) 0.60539(2) 0.03146(13) Uani 1 1 d . . .
O1 O 0.8058(3) 0.9826(2) 0.75960(18) 0.0514(7) Uani 1 1 d . C .
O2 O 0.6452(4) 1.0360(3) 0.8408(2) 0.0754(10) Uani 1 1 d . C .
O3 O 0.8478(3) 1.4407(3) 0.5795(2) 0.0602(8) Uani 1 1 d . . .
O4 O 0.6950(3) 1.5008(2) 0.66590(18) 0.0478(7) Uani 1 1 d . . .
O5 O 0.6055(2) 0.7490(2) 0.77213(16) 0.0398(6) Uani 1 1 d . C .
O6 O 0.5784(2) 0.6926(2) 0.62604(15) 0.0394(6) Uani 1 1 d . C .
O7 O -0.0909(2) 0.7323(2) 0.64296(16) 0.0405(6) Uani 1 1 d . . .
O8 O -0.0594(2) 0.7965(2) 0.78865(16) 0.0434(6) Uani 1 1 d . . .
N1 N 0.7312(3) 0.5853(3) 0.47406(18) 0.0358(7) Uani 1 1 d . . .
C1 C 0.6283(4) 0.5935(4) 0.4251(2) 0.0472(10) Uani 1 1 d . . .
H1A H 0.5502 0.6064 0.4517 0.057 Uiso 1 1 calc R . .
C2 C 0.6332(4) 0.5837(4) 0.3374(3) 0.0561(11) Uani 1 1 d . . .
H2A H 0.5590 0.5886 0.3055 0.067 Uiso 1 1 calc R . .
C3 C 0.7500(4) 0.5663(4) 0.2964(2) 0.0479(10) Uani 1 1 d . B .
C4 C 0.8536(4) 0.5549(4) 0.3468(2) 0.0484(10) Uani 1 1 d . . .
H4A H 0.9318 0.5400 0.3215 0.058 Uiso 1 1 calc R . .
C5 C 0.8422(4) 0.5655(3) 0.4343(2) 0.0417(9) Uani 1 1 d . . .
H5A H 0.9142 0.5587 0.4671 0.050 Uiso 1 1 calc R . .
C6 C 0.7679(5) 0.5622(4) 0.2048(3) 0.0680(13) Uani 1 1 d D . .
H6A H 0.8422 0.5366 0.1810 0.082 Uiso 1 1 calc R A 1
C8 C 0.7232(5) 0.5894(4) 0.0658(2) 0.073(5) Uani 0.483(2) 1 d PGDU B 1
C9 C 0.6361(7) 0.6070(9) 0.0061(3) 0.087(5) Uani 0.483(2) 1 d PGDU B 1
H9B H 0.5526 0.6208 0.0223 0.104 Uiso 0.483(2) 1 calc PR B 1
C10 C 0.6737(10) 0.6040(10) -0.0778(3) 0.075(4) Uani 0.483(2) 1 d PGU B 1
H10A H 0.6154 0.6158 -0.1177 0.090 Uiso 0.483(2) 1 calc PR B 1
C11 C 0.7984(10) 0.5834(8) -0.1020(3) 0.083(4) Uani 0.483(2) 1 d PGU B 1
H11A H 0.8236 0.5814 -0.1581 0.099 Uiso 0.483(2) 1 calc PR B 1
C12 C 0.8855(8) 0.5658(10) -0.0423(4) 0.102(5) Uani 0.483(2) 1 d PGU B 1
H12A H 0.9690 0.5520 -0.0585 0.123 Uiso 0.483(2) 1 calc PR B 1
N2 N 0.8480(6) 0.5688(9) 0.0416(4) 0.100(5) Uani 0.483(2) 1 d PGDU B 1
C7 C 0.6903(5) 0.5906(4) 0.1524(2) 0.0773(15) Uani 1 1 d GDU B 1
H7A H 0.6120 0.6121 0.1725 0.093 Uiso 1 1 calc R B 1
C8' C 0.7000(7) 0.5909(8) 0.0648(3) 0.079(6) Uani 0.517(2) 1 d PGDU B 2
C9' C 0.6096(8) 0.6303(9) 0.0221(4) 0.070(4) Uani 0.517(2) 1 d PGDU B 2
H9'A H 0.5400 0.6575 0.0515 0.084 Uiso 0.517(2) 1 calc PR B 2
C10' C 0.6233(9) 0.6290(9) -0.0647(4) 0.065(3) Uani 0.517(2) 1 d PGU B 2
H10B H 0.5628 0.6553 -0.0933 0.078 Uiso 0.517(2) 1 calc PR B 2
C11' C 0.7273(10) 0.5883(8) -0.1088(3) 0.064(3) Uani 0.517(2) 1 d PGU B 2
H11B H 0.7364 0.5874 -0.1668 0.077 Uiso 0.517(2) 1 calc PR B 2
C12' C 0.8176(9) 0.5489(9) -0.0661(4) 0.088(4) Uani 0.517(2) 1 d PGU B 2
H12B H 0.8872 0.5217 -0.0956 0.105 Uiso 0.517(2) 1 calc PR B 2
N2' N 0.8040(8) 0.5502(9) 0.0207(4) 0.082(3) Uani 0.517(2) 1 d PGDU B 2
N3 N 0.7947(6) 0.8926(8) 0.9468(2) 0.0370(10) Uani 0.772(8) 1 d PGU C 1
C13 C 0.9038(6) 0.8694(7) 0.9853(3) 0.0455(12) Uani 0.772(8) 1 d PGU C 1
H13A H 0.9728 0.8479 0.9517 0.055 Uiso 0.772(8) 1 calc PR C 1
C14 C 0.9099(4) 0.8781(5) 1.0741(3) 0.0448(14) Uani 0.772(8) 1 d PGDU C 1
H14A H 0.9830 0.8626 1.0999 0.054 Uiso 0.772(8) 1 calc PR C 1
C15 C 0.8068(5) 0.9102(4) 1.12429(19) 0.0449(16) Uani 0.772(8) 1 d PGDU C 1
C16 C 0.6977(4) 0.9334(5) 1.0857(3) 0.0505(17) Uani 0.772(8) 1 d PGDU C 1
H16A H 0.6287 0.9549 1.1193 0.061 Uiso 0.772(8) 1 calc PR C 1
C17 C 0.6916(5) 0.9247(6) 0.9970(3) 0.0399(14) Uani 0.772(8) 1 d PGU C 1
H17A H 0.6185 0.9402 0.9712 0.048 Uiso 0.772(8) 1 calc PR C 1
C18 C 0.8134(6) 0.9090(5) 1.2166(3) 0.0540(16) Uani 0.772(8) 1 d PDU C 1
H18A H 0.8929 0.8986 1.2388 0.065 Uiso 0.772(8) 1 calc PR C 1
C19 C 0.7170(6) 0.9213(5) 1.2702(3) 0.0594(18) Uani 0.772(8) 1 d PDU C 1
H19A H 0.6378 0.9342 1.2498 0.071 Uiso 0.772(8) 1 calc PR C 1
C20 C 0.7282(5) 0.9156(5) 1.3592(2) 0.061(2) Uani 0.772(8) 1 d PGDU C 1
C21 C 0.6190(4) 0.9166(6) 1.4106(3) 0.077(2) Uani 0.772(8) 1 d PGDU C 1
H21A H 0.5387 0.9273 1.3898 0.092 Uiso 0.772(8) 1 calc PR C 1
C22 C 0.6297(5) 0.9016(6) 1.4932(3) 0.074(2) Uani 0.772(8) 1 d PGU C 1
H22A H 0.5567 0.9023 1.5276 0.089 Uiso 0.772(8) 1 calc PR C 1
C23 C 0.7497(5) 0.8856(5) 1.5244(2) 0.0571(19) Uani 0.772(8) 1 d PGU C 1
H23A H 0.7569 0.8756 1.5796 0.068 Uiso 0.772(8) 1 calc PR C 1
C24 C 0.8588(4) 0.8846(5) 1.4729(3) 0.063(2) Uani 0.772(8) 1 d PGU C 1
H24A H 0.9391 0.8739 1.4938 0.076 Uiso 0.772(8) 1 calc PR C 1
N4 N 0.8481(4) 0.8996(5) 1.3903(2) 0.0664(16) Uani 0.772(8) 1 d PGDU C 1
N3' N 0.777(2) 0.884(3) 0.9432(8) 0.0370(10) Uani 0.228(8) 1 d PGU C 2
C13' C 0.884(2) 0.883(3) 0.9974(11) 0.0455(12) Uani 0.228(8) 1 d PGU C 2
H13B H 0.9640 0.8700 0.9740 0.055 Uiso 0.228(8) 1 calc PR C 2
C14' C 0.8712(14) 0.9014(19) 1.0867(10) 0.0448(14) Uani 0.228(8) 1 d PGDU C 2
H14B H 0.9429 0.9006 1.1229 0.054 Uiso 0.228(8) 1 calc PR C 2
C15' C 0.7515(13) 0.9208(15) 1.1217(7) 0.050(7) Uani 0.228(8) 1 d PGDU C 2
C16' C 0.6444(14) 0.9220(17) 1.0675(9) 0.046(6) Uani 0.228(8) 1 d PGDU C 2
H16B H 0.5642 0.9350 1.0909 0.056 Uiso 0.228(8) 1 calc PR C 2
C17' C 0.657(2) 0.904(2) 0.9782(8) 0.066(8) Uani 0.228(8) 1 d PGU C 2
H17B H 0.5853 0.9044 0.9419 0.079 Uiso 0.228(8) 1 calc PR C 2
C18' C 0.7293(17) 0.9208(14) 1.2134(8) 0.052(5) Uani 0.228(8) 1 d PDU C 2
H18B H 0.6474 0.9348 1.2331 0.063 Uiso 0.228(8) 1 calc PR C 2
C19' C 0.8110(19) 0.9035(18) 1.2711(8) 0.066(6) Uani 0.228(8) 1 d PDU C 2
H19B H 0.8944 0.8896 1.2549 0.080 Uiso 0.228(8) 1 calc PR C 2
C20' C 0.7725(15) 0.9057(16) 1.3604(8) 0.042(6) Uani 0.228(8) 1 d PGDU C 2
C21' C 0.6425(15) 0.913(2) 1.3823(11) 0.091(11) Uani 0.228(8) 1 d PGDU C 2
H21B H 0.5825 0.9230 1.3422 0.109 Uiso 0.228(8) 1 calc PR C 2
C22' C 0.6023(15) 0.907(2) 1.4639(12) 0.112(14) Uani 0.228(8) 1 d PGU C 2
H22B H 0.5153 0.9118 1.4785 0.134 Uiso 0.228(8) 1 calc PR C 2
C23' C 0.6920(18) 0.8922(18) 1.5237(9) 0.049(7) Uani 0.228(8) 1 d PGU C 2
H23B H 0.6651 0.8877 1.5783 0.059 Uiso 0.228(8) 1 calc PR C 2
C24' C 0.8220(16) 0.8845(17) 1.5019(8) 0.060(7) Uani 0.228(8) 1 d PGU C 2
H24B H 0.8820 0.8749 1.5419 0.072 Uiso 0.228(8) 1 calc PR C 2
N4' N 0.8623(13) 0.8912(17) 1.4203(9) 0.0664(16) Uani 0.228(8) 1 d PGDU C 2
C25 C 0.7271(4) 1.0494(4) 0.7859(3) 0.0482(10) Uani 1 1 d . . .
C26 C 0.7373(4) 1.1474(3) 0.7465(2) 0.0429(9) Uani 1 1 d . C .
C27 C 0.8240(4) 1.1593(4) 0.6811(3) 0.0486(10) Uani 1 1 d . . .
H27A H 0.8772 1.1066 0.6617 0.058 Uiso 1 1 calc R C .
C28 C 0.8309(4) 1.2487(4) 0.6453(3) 0.0498(10) Uani 1 1 d . C .
H28A H 0.8877 1.2550 0.6009 0.060 Uiso 1 1 calc R . .
C29 C 0.7549(4) 1.3300(3) 0.6740(2) 0.0382(8) Uani 1 1 d . . .
C30 C 0.6702(4) 1.3180(4) 0.7406(3) 0.0478(10) Uani 1 1 d . C .
H30A H 0.6193 1.3721 0.7615 0.057 Uiso 1 1 calc R . .
C31 C 0.6608(4) 1.2280(4) 0.7756(3) 0.0500(10) Uani 1 1 d . . .
H31A H 0.6026 1.2208 0.8192 0.060 Uiso 1 1 calc R C .
C32 C 0.7682(4) 1.4301(3) 0.6362(2) 0.0380(8) Uani 1 1 d . C .
C33 C 0.5366(3) 0.7273(3) 0.7006(2) 0.0325(8) Uani 1 1 d . . .
C34 C 0.3945(3) 0.7410(3) 0.7039(2) 0.0318(7) Uani 1 1 d . C .
C35 C 0.3169(3) 0.7248(3) 0.6274(2) 0.0374(8) Uani 1 1 d . . .
H35A H 0.3540 0.7076 0.5736 0.045 Uiso 1 1 calc R C .
C36 C 0.1836(3) 0.7343(3) 0.6310(2) 0.0377(8) Uani 1 1 d . C .
H36A H 0.1321 0.7240 0.5795 0.045 Uiso 1 1 calc R . .
C37 C 0.1269(3) 0.7588(3) 0.7102(2) 0.0317(7) Uani 1 1 d . . .
C38 C 0.2053(3) 0.7762(3) 0.7868(2) 0.0422(9) Uani 1 1 d . C .
H38A H 0.1684 0.7940 0.8405 0.051 Uiso 1 1 calc R . .
C39 C 0.3385(3) 0.7670(4) 0.7834(2) 0.0412(9) Uani 1 1 d . . .
H39A H 0.3904 0.7785 0.8349 0.049 Uiso 1 1 calc R C .
C40 C -0.0183(3) 0.7630(3) 0.7141(2) 0.0322(8) Uani 1 1 d . C .
O9 O 0.3514(13) 0.7948(13) 1.0013(6) 0.098(4) Uani 0.40 1 d P . .
O9' O 0.2373(19) 0.7179(10) 0.9918(7) 0.113(5) Uani 0.40 1 d P . .
O9" O 0.237(3) 0.802(2) 0.9957(9) 0.091(7) Uani 0.20 1 d P . .
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
O1 Zn1 O5 109.99(11) . .
O1 Zn1 O8 103.98(12) . 1_655
O5 Zn1 O8 115.25(11) . 1_655
O1 Zn1 N3' 125.0(10) . .
O5 Zn1 N3' 100.9(9) . .
O8 Zn1 N3' 102.1(7) 1_655 .
O1 Zn1 N3 122.7(3) . .
O5 Zn1 N3 106.0(2) . .
O8 Zn1 N3 98.83(17) 1_655 .
N3' Zn1 N3 5.3(10) . .
O4 Zn2 O7 114.49(11) 1_545 1_655
O4 Zn2 O6 104.14(10) 1_545 .
O7 Zn2 O6 112.84(11) 1_655 .
O4 Zn2 N1 124.34(12) 1_545 .
O7 Zn2 N1 100.99(11) 1_655 .
O6 Zn2 N1 99.28(11) . .
C25 O1 Zn1 112.0(3) . .
C32 O4 Zn2 107.4(2) . 1_565
C33 O5 Zn1 128.6(2) . .
C33 O6 Zn2 123.4(2) . .
C40 O7 Zn2 130.1(2) . 1_455
C40 O8 Zn1 126.1(2) . 1_455
C1 N1 C5 117.6(3) . .
C1 N1 Zn2 122.7(2) . .
C5 N1 Zn2 119.3(2) . .
N1 C1 C2 122.8(4) . .
N1 C1 H1A 118.6 . .
C2 C1 H1A 118.6 . .
C1 C2 C3 119.7(4) . .
C1 C2 H2A 120.1 . .
C3 C2 H2A 120.1 . .
C4 C3 C2 116.9(4) . .
C4 C3 C6 119.5(4) . .
C2 C3 C6 123.6(4) . .
C5 C4 C3 120.5(4) . .
C5 C4 H4A 119.8 . .
C3 C4 H4A 119.8 . .
N1 C5 C4 122.5(3) . .
N1 C5 H5A 118.8 . .
C4 C5 H5A 118.8 . .
C7 C6 C3 127.1(5) . .
C7 C6 H6A 116.5 . .
C3 C6 H6A 116.5 . .
C9 C8 N2 120.0 . .
C9 C8 C7 122.7 . .
N2 C8 C7 117.3 . .
C10 C9 C8 120.0 . .
C10 C9 H9B 120.0 . .
C8 C9 H9B 120.0 . .
C9 C10 C11 120.0 . .
C9 C10 H10A 120.0 . .
C11 C10 H10A 120.0 . .
C12 C11 C10 120.0 . .
C12 C11 H11A 120.0 . .
C10 C11 H11A 120.0 . .
N2 C12 C11 120.0 . .
N2 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C12 N2 C8 120.0 . .
C6 C7 C8 121.7(4) . .
C6 C7 H7A 119.2 . .
C8 C7 H7A 119.2 . .
C9' C8' N2' 120.0 . .
C10' C9' C8' 120.0 . .
C10' C9' H9'A 120.0 . .
C8' C9' H9'A 120.0 . .
C11' C10' C9' 120.0 . .
C11' C10' H10B 120.0 . .
C9' C10' H10B 120.0 . .
C12' C11' C10' 120.0 . .
C12' C11' H11B 120.0 . .
C10' C11' H11B 120.0 . .
C11' C12' N2' 120.0 . .
C11' C12' H12B 120.0 . .
N2' C12' H12B 120.0 . .
C12' N2' C8' 120.0 . .
C13 N3 C17 120.0 . .
C13 N3 Zn1 118.1(3) . .
C17 N3 Zn1 121.5(3) . .
C14 C13 N3 120.0 . .
C14 C13 H13A 120.0 . .
N3 C13 H13A 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 C18 117.5(3) . .
C16 C15 C18 122.3(3) . .
C17 C16 C15 120.0 . .
C17 C16 H16A 120.0 . .
C15 C16 H16A 120.0 . .
C16 C17 N3 120.0 . .
C16 C17 H17A 120.0 . .
N3 C17 H17A 120.0 . .
C19 C18 C15 126.0(5) . .
C19 C18 H18A 117.0 . .
C15 C18 H18A 117.0 . .
C18 C19 C20 123.2(5) . .
C18 C19 H19A 118.4 . .
C20 C19 H19A 118.4 . .
C21 C20 N4 120.0 . .
C21 C20 C19 121.5(3) . .
N4 C20 C19 118.3(3) . .
C20 C21 C22 120.0 . .
C20 C21 H21A 120.0 . .
C22 C21 H21A 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 H22A 120.0 . .
C21 C22 H22A 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 H23A 120.0 . .
C24 C23 H23A 120.0 . .
N4 C24 C23 120.0 . .
N4 C24 H24A 120.0 . .
C23 C24 H24A 120.0 . .
C24 N4 C20 120.0 . .
C13' N3' C17' 120.0 . .
C13' N3' Zn1 124.5(10) . .
C17' N3' Zn1 115.5(10) . .
C14' C13' N3' 120.0 . .
C14' C13' H13B 120.0 . .
N3' C13' H13B 120.0 . .
C13' C14' C15' 120.0 . .
C13' C14' H14B 120.0 . .
C15' C14' H14B 120.0 . .
C16' C15' C14' 120.0 . .
C16' C15' C18' 119.3(4) . .
C14' C15' C18' 119.9(4) . .
C15' C16' C17' 120.0 . .
C15' C16' H16B 120.0 . .
C17' C16' H16B 120.0 . .
C16' C17' N3' 120.0 . .
C16' C17' H17B 120.0 . .
N3' C17' H17B 120.0 . .
C19' C18' C15' 128.5(12) . .
C19' C18' H18B 115.7 . .
C15' C18' H18B 115.7 . .
C18' C19' C20' 121.6(13) . .
C18' C19' H19B 119.2 . .
C20' C19' H19B 119.2 . .
C21' C20' N4' 120.0 . .
C21' C20' C19' 119.6(4) . .
N4' C20' C19' 120.2(4) . .
C22' C21' C20' 120.0 . .
C22' C21' H21B 120.0 . .
C20' C21' H21B 120.0 . .
C21' C22' C23' 120.0 . .
C21' C22' H22B 120.0 . .
C23' C22' H22B 120.0 . .
C22' C23' C24' 120.0 . .
C22' C23' H23B 120.0 . .
C24' C23' H23B 120.0 . .
C23' C24' N4' 120.0 . .
C23' C24' H24B 120.0 . .
N4' C24' H24B 120.0 . .
C24' N4' C20' 120.0 . .
O2 C25 O1 122.9(4) . .
O2 C25 C26 120.5(4) . .
O1 C25 C26 116.6(4) . .
C31 C26 C27 119.1(4) . .
C31 C26 C25 120.1(4) . .
C27 C26 C25 120.8(4) . .
C28 C27 C26 119.9(4) . .
C28 C27 H27A 120.0 . .
C26 C27 H27A 120.0 . .
C27 C28 C29 121.4(4) . .
C27 C28 H28A 119.3 . .
C29 C28 H28A 119.3 . .
C28 C29 C30 118.0(4) . .
C28 C29 C32 120.4(3) . .
C30 C29 C32 121.5(3) . .
C31 C30 C29 121.0(4) . .
C31 C30 H30A 119.5 . .
C29 C30 H30A 119.5 . .
C30 C31 C26 120.5(4) . .
C30 C31 H31A 119.8 . .
C26 C31 H31A 119.8 . .
O3 C32 O4 123.3(3) . .
O3 C32 C29 120.0(3) . .
O4 C32 C29 116.7(3) . .
O5 C33 O6 124.5(3) . .
O5 C33 C34 118.1(3) . .
O6 C33 C34 117.4(3) . .
C39 C34 C35 119.5(3) . .
C39 C34 C33 120.0(3) . .
C35 C34 C33 120.5(3) . .
C34 C35 C36 120.0(3) . .
C34 C35 H35A 120.0 . .
C36 C35 H35A 120.0 . .
C37 C36 C35 120.6(3) . .
C37 C36 H36A 119.7 . .
C35 C36 H36A 119.7 . .
C36 C37 C38 119.3(3) . .
C36 C37 C40 120.9(3) . .
C38 C37 C40 119.9(3) . .
C37 C38 C39 120.3(3) . .
C37 C38 H38A 119.9 . .
C39 C38 H38A 119.9 . .
C34 C39 C38 120.4(3) . .
C34 C39 H39A 119.8 . .
C38 C39 H39A 119.8 . .
O8 C40 O7 124.6(3) . .
O8 C40 C37 117.2(3) . .
O7 C40 C37 118.1(3) . .
O9' O9 O9" 48.6(12) . .
O9" O9' O9 60.2(17) . .
O9' O9" O9 71(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.932(3) .
Zn1 O5 1.959(2) .
Zn1 O8 1.971(2) 1_655
Zn1 N3' 1.982(11) .
Zn1 N3 2.020(3) .
Zn2 O4 1.948(3) 1_545
Zn2 O7 1.962(2) 1_655
Zn2 O6 1.981(2) .
Zn2 N1 2.017(3) .
O1 C25 1.273(5) .
O2 C25 1.236(5) .
O3 C32 1.237(4) .
O4 C32 1.272(4) .
O4 Zn2 1.948(3) 1_565
O5 C33 1.260(4) .
O6 C33 1.260(4) .
O7 C40 1.259(4) .
O7 Zn2 1.962(2) 1_455
O8 C40 1.255(4) .
O8 Zn1 1.971(2) 1_455
N1 C1 1.340(5) .
N1 C5 1.340(4) .
C1 C2 1.374(5) .
C1 H1A 0.9300 .
C2 C3 1.394(6) .
C2 H2A 0.9300 .
C3 C4 1.376(5) .
C3 C6 1.464(6) .
C4 C5 1.374(5) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.315(5) .
C6 H6A 0.9300 .
C8 C9 1.3900 .
C8 N2 1.3900 .
C8 C7 1.4238 .
C9 C10 1.3900 .
C9 H9B 0.9300 .
C10 C11 1.3900 .
C10 H10A 0.9300 .
C11 C12 1.3900 .
C11 H11A 0.9300 .
C12 N2 1.3900 .
C12 H12A 0.9300 .
C7 H7A 0.9300 .
C8' C9' 1.3900 .
C8' N2' 1.3900 .
C9' C10' 1.3900 .
C9' H9'A 0.9300 .
C10' C11' 1.3900 .
C10' H10B 0.9300 .
C11' C12' 1.3900 .
C11' H11B 0.9300 .
C12' N2' 1.3900 .
C12' H12B 0.9300 .
N3 C13 1.3900 .
N3 C17 1.3900 .
C13 C14 1.3900 .
C13 H13A 0.9300 .
C14 C15 1.3900 .
C14 H14A 0.9300 .
C15 C16 1.3900 .
C15 C18 1.479(5) .
C16 C17 1.3900 .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 C19 1.317(7) .
C18 H18A 0.9300 .
C19 C20 1.447(5) .
C19 H19A 0.9300 .
C20 C21 1.3900 .
C20 N4 1.3900 .
C21 C22 1.3900 .
C21 H21A 0.9300 .
C22 C23 1.3900 .
C22 H22A 0.9300 .
C23 C24 1.3900 .
C23 H23A 0.9300 .
C24 N4 1.3900 .
C24 H24A 0.9300 .
N3' C13' 1.3900 .
N3' C17' 1.3900 .
C13' C14' 1.3900 .
C13' H13B 0.9300 .
C14' C15' 1.3900 .
C14' H14B 0.9300 .
C15' C16' 1.3900 .
C15' C18' 1.485(8) .
C16' C17' 1.3900 .
C16' H16B 0.9300 .
C17' H17B 0.9300 .
C18' C19' 1.328(10) .
C18' H18B 0.9300 .
C19' C20' 1.479(8) .
C19' H19B 0.9300 .
C20' C21' 1.3900 .
C20' N4' 1.3900 .
C21' C22' 1.3900 .
C21' H21B 0.9300 .
C22' C23' 1.3900 .
C22' H22B 0.9300 .
C23' C24' 1.3900 .
C23' H23B 0.9300 .
C24' N4' 1.3900 .
C24' H24B 0.9300 .
C25 C26 1.502(5) .
C26 C31 1.387(5) .
C26 C27 1.394(5) .
C27 C28 1.372(5) .
C27 H27A 0.9300 .
C28 C29 1.387(5) .
C28 H28A 0.9300 .
C29 C30 1.396(5) .
C29 C32 1.507(5) .
C30 C31 1.367(5) .
C30 H30A 0.9300 .
C31 H31A 0.9300 .
C33 C34 1.495(4) .
C34 C39 1.382(5) .
C34 C35 1.387(5) .
C35 C36 1.389(5) .
C35 H35A 0.9300 .
C36 C37 1.381(5) .
C36 H36A 0.9300 .
C37 C38 1.387(5) .
C37 C40 1.492(4) .
C38 C39 1.388(5) .
C38 H38A 0.9300 .
C39 H39A 0.9300 .
O9 O9' 1.297(17) .
O9 O9" 1.19(3) .
O9' O9" 1.03(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O5 Zn1 O1 C25 70.3(3) .
O8 Zn1 O1 C25 -165.8(3) 1_655
N3' Zn1 O1 C25 -49.7(9) .
N3 Zn1 O1 C25 -55.4(4) .
O1 Zn1 O5 C33 24.4(3) .
O8 Zn1 O5 C33 -92.7(3) 1_655
N3' Zn1 O5 C33 158.2(9) .
N3 Zn1 O5 C33 159.1(3) .
O4 Zn2 O6 C33 49.1(3) 1_545
O7 Zn2 O6 C33 -75.7(3) 1_655
N1 Zn2 O6 C33 178.2(3) .
O4 Zn2 N1 C1 102.6(3) 1_545
O7 Zn2 N1 C1 -127.3(3) 1_655
O6 Zn2 N1 C1 -11.7(3) .
O4 Zn2 N1 C5 -84.7(3) 1_545
O7 Zn2 N1 C5 45.4(3) 1_655
O6 Zn2 N1 C5 161.0(3) .
C5 N1 C1 C2 -0.6(6) .
Zn2 N1 C1 C2 172.2(3) .
N1 C1 C2 C3 -1.1(7) .
C1 C2 C3 C4 2.7(7) .
C1 C2 C3 C6 -176.0(4) .
C2 C3 C4 C5 -2.7(6) .
C6 C3 C4 C5 176.1(4) .
C1 N1 C5 C4 0.7(6) .
Zn2 N1 C5 C4 -172.4(3) .
C3 C4 C5 N1 1.0(6) .
C4 C3 C6 C7 -167.7(5) .
C2 C3 C6 C7 11.1(8) .
N2 C8 C9 C10 0.0 .
C7 C8 C9 C10 -179.6 .
C8 C9 C10 C11 0.0 .
C9 C10 C11 C12 0.0 .
C10 C11 C12 N2 0.0 .
C11 C12 N2 C8 0.0 .
C9 C8 N2 C12 0.0 .
C7 C8 N2 C12 179.6 .
C3 C6 C7 C8 176.1(4) .
C9 C8 C7 C6 173.0(6) .
N2 C8 C7 C6 -6.6(6) .
N2' C8' C9' C10' 0.0 .
C8' C9' C10' C11' 0.0 .
C9' C10' C11' C12' 0.0 .
C10' C11' C12' N2' 0.0 .
C11' C12' N2' C8' 0.0 .
C9' C8' N2' C12' 0.0 .
O1 Zn1 N3 C13 -111.0(3) .
O5 Zn1 N3 C13 121.6(3) .
O8 Zn1 N3 C13 2.0(3) 1_655
N3' Zn1 N3 C13 131(12) .
O1 Zn1 N3 C17 76.1(5) .
O5 Zn1 N3 C17 -51.3(4) .
O8 Zn1 N3 C17 -170.9(4) 1_655
N3' Zn1 N3 C17 -41(11) .
C17 N3 C13 C14 0.0 .
Zn1 N3 C13 C14 -173.0(6) .
N3 C13 C14 C15 0.0 .
C13 C14 C15 C16 0.0 .
C13 C14 C15 C18 175.3(5) .
C14 C15 C16 C17 0.0 .
C18 C15 C16 C17 -175.0(5) .
C15 C16 C17 N3 0.0 .
C13 N3 C17 C16 0.0 .
Zn1 N3 C17 C16 172.8(6) .
C14 C15 C18 C19 -170.3(6) .
C16 C15 C18 C19 4.8(8) .
C15 C18 C19 C20 178.0(3) .
C18 C19 C20 C21 -173.1(5) .
C18 C19 C20 N4 1.8(8) .
N4 C20 C21 C22 0.0 .
C19 C20 C21 C22 174.8(5) .
C20 C21 C22 C23 0.0 .
C21 C22 C23 C24 0.0 .
C22 C23 C24 N4 0.0 .
C23 C24 N4 C20 0.0 .
C21 C20 N4 C24 0.0 .
C19 C20 N4 C24 -175.0(5) .
O1 Zn1 N3' C13' -102.3(13) .
O5 Zn1 N3' C13' 133.7(12) .
O8 Zn1 N3' C13' 14.6(15) 1_655
N3 Zn1 N3' C13' -37(11) .
O1 Zn1 N3' C17' 77.3(15) .
O5 Zn1 N3' C17' -46.7(14) .
O8 Zn1 N3' C17' -165.7(11) 1_655
N3 Zn1 N3' C17' 143(13) .
C17' N3' C13' C14' 0.0 .
Zn1 N3' C13' C14' 180(2) .
N3' C13' C14' C15' 0.0 .
C13' C14' C15' C16' 0.0 .
C13' C14' C15' C18' 169.8(16) .
C14' C15' C16' C17' 0.0 .
C18' C15' C16' C17' -169.9(16) .
C15' C16' C17' N3' 0.0 .
C13' N3' C17' C16' 0.0 .
Zn1 N3' C17' C16' -180(2) .
C16' C15' C18' C19' 170(2) .
C14' C15' C18' C19' 0(3) .
C15' C18' C19' C20' -179.6(3) .
C18' C19' C20' C21' 7(3) .
C18' C19' C20' N4' -177.8(18) .
N4' C20' C21' C22' 0.0 .
C19' C20' C21' C22' 175.1(16) .
C20' C21' C22' C23' 0.0 .
C21' C22' C23' C24' 0.0 .
C22' C23' C24' N4' 0.0 .
C23' C24' N4' C20' 0.0 .
C21' C20' N4' C24' 0.0 .
C19' C20' N4' C24' -175.1(16) .
Zn1 O1 C25 O2 0.2(5) .
Zn1 O1 C25 C26 -179.6(3) .
O2 C25 C26 C31 4.1(6) .
O1 C25 C26 C31 -176.2(4) .
O2 C25 C26 C27 -176.4(4) .
O1 C25 C26 C27 3.4(6) .
C31 C26 C27 C28 -1.1(6) .
C25 C26 C27 C28 179.3(4) .
C26 C27 C28 C29 1.3(7) .
C27 C28 C29 C30 -0.2(6) .
C27 C28 C29 C32 177.6(4) .
C28 C29 C30 C31 -1.0(6) .
C32 C29 C30 C31 -178.8(4) .
C29 C30 C31 C26 1.1(7) .
C27 C26 C31 C30 0.0(6) .
C25 C26 C31 C30 179.5(4) .
Zn2 O4 C32 O3 0.5(5) 1_565
Zn2 O4 C32 C29 -179.9(2) 1_565
C28 C29 C32 O3 -0.4(6) .
C30 C29 C32 O3 177.3(4) .
C28 C29 C32 O4 180.0(4) .
C30 C29 C32 O4 -2.3(5) .
Zn1 O5 C33 O6 58.4(5) .
Zn1 O5 C33 C34 -123.0(3) .
Zn2 O6 C33 O5 19.9(5) .
Zn2 O6 C33 C34 -158.8(2) .
O5 C33 C34 C39 -5.5(5) .
O6 C33 C34 C39 173.3(3) .
O5 C33 C34 C35 176.2(3) .
O6 C33 C34 C35 -5.0(5) .
C39 C34 C35 C36 -0.3(6) .
C33 C34 C35 C36 178.0(3) .
C34 C35 C36 C37 -0.5(6) .
C35 C36 C37 C38 1.2(6) .
C35 C36 C37 C40 -176.8(3) .
C36 C37 C38 C39 -1.1(6) .
C40 C37 C38 C39 176.9(4) .
C35 C34 C39 C38 0.4(6) .
C33 C34 C39 C38 -177.9(4) .
C37 C38 C39 C34 0.3(6) .
Zn1 O8 C40 O7 -22.2(5) 1_455
Zn1 O8 C40 C37 158.2(2) 1_455
Zn2 O7 C40 O8 -51.7(5) 1_455
Zn2 O7 C40 C37 127.9(3) 1_455
C36 C37 C40 O8 -173.4(3) .
C38 C37 C40 O8 8.6(5) .
C36 C37 C40 O7 6.9(5) .
C38 C37 C40 O7 -171.0(3) .
