#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:35:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180478 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/47/7214727.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_7214727
loop_
_publ_author_name
'Qin, Jie'
'Qin, Na'
'Geng, Cui-Hong'
'Ma, Jian-Ping'
'Liu, Qi-Kui'
'Wu, Dan'
'Zhao, Chao-Wei'
'Dong, Yu-Bin'
_publ_section_title
;
 Coordination polymer-templated photoinduced [2 + 2] dimerization of
 pyridine-based derivative
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              8499
_journal_paper_doi               10.1039/c2ce25561h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C32 H28 N4 O8 Zn'
_chemical_formula_weight         661.95
_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                109.512(4)
_cell_angle_beta                 103.074(4)
_cell_angle_gamma                91.406(4)
_cell_formula_units_Z            2
_cell_length_a                   9.160(3)
_cell_length_b                   13.013(4)
_cell_length_c                   13.708(4)
_cell_measurement_reflns_used    2090
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.195
_cell_measurement_theta_min      2.462
_cell_volume                     1491.3(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7839
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.9327
_exptl_absorpt_correction_T_min  0.8363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            courlorless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0529
_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)+(0.0730P)²+0.6503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                4400
_reflns_number_total             5438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25561h.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
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1491.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214727
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
C1 C 0.4306(5) 0.3565(3) 0.2592(3) 0.0401(9) Uani 1 1 d .
C2 C 0.3928(6) 0.4323(3) 0.2093(4) 0.0585(13) Uani 1 1 d .
H2 H 0.3897 0.5050 0.2502 0.070 Uiso 1 1 calc R
C3 C 0.3600(6) 0.4011(4) 0.0998(4) 0.0592(13) Uani 1 1 d .
H3 H 0.3343 0.4522 0.0667 0.071 Uiso 1 1 calc R
C4 C 0.3656(5) 0.2933(3) 0.0395(3) 0.0467(10) Uani 1 1 d .
H4 H 0.3440 0.2717 -0.0346 0.056 Uiso 1 1 calc R
C5 C 0.4028(4) 0.2179(3) 0.0882(3) 0.0338(8) Uani 1 1 d .
H5 H 0.4078 0.1458 0.0464 0.041 Uiso 1 1 calc R
C6 C 0.4332(4) 0.2463(3) 0.1988(3) 0.0312(8) Uani 1 1 d .
C7 C 0.4739(4) 0.1633(3) 0.2542(3) 0.0276(8) Uani 1 1 d .
C8 C 0.4595(4) 0.2089(3) 0.3707(3) 0.0313(8) Uani 1 1 d .
H8 H 0.5195 0.1703 0.4133 0.038 Uiso 1 1 calc R
C9 C 0.4834(5) 0.3307(3) 0.4313(3) 0.0405(9) Uani 1 1 d .
C10 C 0.2935(4) 0.1578(3) 0.3308(3) 0.0319(8) Uani 1 1 d .
H10 H 0.2298 0.2091 0.3080 0.038 Uiso 1 1 calc R
C11 C 0.2266(5) 0.1177(3) 0.4027(3) 0.0403(9) Uani 1 1 d .
C12 C 0.3330(4) -0.0542(3) 0.3349(3) 0.0365(9) Uani 1 1 d .
C13 C 0.3659(5) -0.1510(4) 0.3534(4) 0.0521(12) Uani 1 1 d .
H13 H 0.3356 -0.1661 0.4080 0.063 Uiso 1 1 calc R
C14 C 0.4414(6) -0.2232(4) 0.2927(4) 0.0546(12) Uani 1 1 d .
H14 H 0.4648 -0.2871 0.3063 0.065 Uiso 1 1 calc R
C15 C 0.4837(5) -0.2018(3) 0.2106(4) 0.0509(11) Uani 1 1 d .
H15 H 0.5339 -0.2521 0.1678 0.061 Uiso 1 1 calc R
C16 C 0.4519(4) -0.1058(3) 0.1913(3) 0.0362(9) Uani 1 1 d .
H16 H 0.4810 -0.0923 0.1355 0.043 Uiso 1 1 calc R
C17 C 0.3771(4) -0.0293(3) 0.2541(3) 0.0290(8) Uani 1 1 d .
C18 C 0.3336(4) 0.0746(3) 0.2325(3) 0.0285(8) Uani 1 1 d .
C19 C 0.2130(4) 0.0478(3) 0.1261(3) 0.0280(8) Uani 1 1 d .
C20 C 0.6268(4) 0.1262(3) 0.2390(3) 0.0315(8) Uani 1 1 d .
C21 C 0.7741(5) 0.2678(3) 0.0804(4) 0.0496(11) Uani 1 1 d .
H21 H 0.7132 0.2177 0.0178 0.060 Uiso 1 1 calc R
C22 C 0.7687(6) 0.3776(4) 0.0975(4) 0.0604(13) Uani 1 1 d .
H22 H 0.7064 0.4002 0.0466 0.072 Uiso 1 1 calc R
C23 C 0.8549(6) 0.4537(4) 0.1892(5) 0.0625(14) Uani 1 1 d .
C24 C 0.9459(7) 0.4141(4) 0.2617(5) 0.089(2) Uani 1 1 d .
H24 H 1.0073 0.4624 0.3251 0.107 Uiso 1 1 calc R
C25 C 0.9440(6) 0.3028(3) 0.2385(4) 0.0649(15) Uani 1 1 d .
H25 H 1.0036 0.2776 0.2884 0.078 Uiso 1 1 calc R
C26 C 0.8470(7) 0.5752(4) 0.2109(6) 0.089(2) Uani 1 1 d .
H26A H 0.7782 0.5843 0.1500 0.107 Uiso 1 1 calc R
H26B H 0.8049 0.6051 0.2722 0.107 Uiso 1 1 calc R
C27 C 0.9949(5) 0.6403(4) 0.2320(4) 0.0595(13) Uani 1 1 d .
H27A H 1.0552 0.5976 0.1866 0.071 Uiso 1 1 calc R
H27B H 1.0496 0.6572 0.3058 0.071 Uiso 1 1 calc R
C28 C 0.9694(5) 0.7453(3) 0.2100(4) 0.0445(10) Uani 1 1 d .
C29 C 1.0084(5) 0.7624(3) 0.1258(4) 0.0495(11) Uani 1 1 d .
H29 H 1.0607 0.7117 0.0852 0.059 Uiso 1 1 calc R
C30 C 0.9715(5) 0.8534(3) 0.1000(4) 0.0431(10) Uani 1 1 d .
H30 H 0.9983 0.8623 0.0416 0.052 Uiso 1 1 calc R
C31 C 0.8609(5) 0.9146(3) 0.2393(3) 0.0392(9) Uani 1 1 d .
H31 H 0.8108 0.9673 0.2798 0.047 Uiso 1 1 calc R
C32 C 0.8937(5) 0.8241(3) 0.2676(3) 0.0461(10) Uani 1 1 d .
H32 H 0.8646 0.8161 0.3257 0.055 Uiso 1 1 calc R
N1 N 0.4641(4) 0.3940(3) 0.3710(3) 0.0483(9) Uani 1 1 d .
H1 H 0.4729 0.4637 0.4037 0.058 Uiso 1 1 calc R
N2 N 0.2506(4) 0.0158(3) 0.3998(3) 0.0433(8) Uani 1 1 d .
H2A H 0.2129 -0.0088 0.4407 0.052 Uiso 1 1 calc R
N3 N 0.8616(3) 0.2296(2) 0.1485(3) 0.0351(7) Uani 1 1 d .
N4 N 0.8980(3) 0.9297(2) 0.1564(3) 0.0333(7) Uani 1 1 d .
O1 O 0.7362(3) 0.1606(2) 0.3186(2) 0.0481(7) Uani 1 1 d .
O2 O 0.6343(3) 0.0691(2) 0.1465(2) 0.0355(6) Uani 1 1 d .
O3 O 0.2480(3) -0.01509(19) 0.04437(19) 0.0341(6) Uani 1 1 d .
O4 O 0.0923(3) 0.0888(2) 0.1281(2) 0.0386(6) Uani 1 1 d .
O5 O 0.5123(4) 0.3684(2) 0.5289(2) 0.0596(9) Uani 1 1 d .
O6 O 0.1552(4) 0.1758(3) 0.4622(3) 0.0616(9) Uani 1 1 d .
O7 O 0.1370(8) 0.6246(5) 0.5110(6) 0.071(2) Uani 0.50 1 d P
H7A H 0.0418 0.6249 0.4978 0.107 Uiso 0.50 1 d PR
H7B H 0.1853 0.5686 0.4986 0.107 Uiso 0.50 1 d PR
O8 O 0.8757(4) 0.0971(3) 0.4860(3) 0.0723(11) Uani 1 1 d .
H8A H 0.8225 0.1183 0.4384 0.108 Uiso 1 1 d R
H8B H 0.9689 0.1041 0.4878 0.108 Uiso 1 1 d R
O9 O 0.1691(9) 0.4168(6) 0.5234(8) 0.103(3) Uani 0.50 1 d P
H9B H 0.2274 0.4192 0.5822 0.154 Uiso 0.50 1 d PR
H9A H 0.0845 0.3785 0.5055 0.154 Uiso 0.50 1 d PR
Zn1 Zn 0.84178(5) 0.06205(3) 0.11214(3) 0.02793(15) 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
C2 C1 C6 120.5(4) . .
C2 C1 N1 117.7(3) . .
C6 C1 N1 121.8(3) . .
C3 C2 C1 120.7(4) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C2 C3 C4 119.4(4) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C5 C4 C3 120.3(4) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 121.7(4) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C5 C6 C1 117.4(3) . .
C5 C6 C7 122.3(3) . .
C1 C6 C7 120.2(3) . .
C6 C7 C20 108.8(3) . .
C6 C7 C8 110.5(3) . .
C20 C7 C8 116.1(3) . .
C6 C7 C18 112.7(3) . .
C20 C7 C18 120.6(3) . .
C8 C7 C18 86.4(2) . .
C9 C8 C10 115.2(3) . .
C9 C8 C7 120.4(3) . .
C10 C8 C7 88.8(3) . .
C9 C8 H8 110.2 . .
C10 C8 H8 110.2 . .
C7 C8 H8 110.2 . .
O5 C9 N1 122.6(4) . .
O5 C9 C8 121.9(3) . .
N1 C9 C8 115.4(3) . .
C11 C10 C8 118.5(3) . .
C11 C10 C18 119.9(3) . .
C8 C10 C18 88.8(3) . .
C11 C10 H10 109.4 . .
C8 C10 H10 109.4 . .
C18 C10 H10 109.4 . .
O6 C11 N2 122.2(3) . .
O6 C11 C10 121.7(4) . .
N2 C11 C10 116.0(3) . .
C17 C12 C13 121.0(4) . .
C17 C12 N2 121.6(3) . .
C13 C12 N2 117.3(3) . .
C14 C13 C12 120.6(4) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C13 C14 C15 119.6(4) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
C14 C15 C16 120.5(4) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C15 C16 C17 120.8(4) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C16 C17 C12 117.4(3) . .
C16 C17 C18 122.5(3) . .
C12 C17 C18 119.9(3) . .
C17 C18 C19 111.3(3) . .
C17 C18 C10 110.6(3) . .
C19 C18 C10 115.1(3) . .
C17 C18 C7 114.6(3) . .
C19 C18 C7 116.7(3) . .
C10 C18 C7 86.3(2) . .
O4 C19 O3 126.1(3) . .
O4 C19 C18 118.2(3) . .
O3 C19 C18 115.6(3) . .
O1 C20 O2 125.1(3) . .
O1 C20 C7 117.0(3) . .
O2 C20 C7 117.7(3) . .
N3 C21 C22 123.3(4) . .
N3 C21 H21 118.3 . .
C22 C21 H21 118.3 . .
C23 C22 C21 120.1(5) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 116.8(4) . .
C22 C23 C26 120.8(5) . .
C24 C23 C26 122.3(5) . .
C25 C24 C23 119.3(5) . .
C25 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
N3 C25 C24 123.3(5) . .
N3 C25 H25 118.4 . .
C24 C25 H25 118.4 . .
C27 C26 C23 114.9(4) . .
C27 C26 H26A 108.5 . .
C23 C26 H26A 108.5 . .
C27 C26 H26B 108.5 . .
C23 C26 H26B 108.5 . .
H26A C26 H26B 107.5 . .
C26 C27 C28 110.1(4) . .
C26 C27 H27A 109.6 . .
C28 C27 H27A 109.6 . .
C26 C27 H27B 109.6 . .
C28 C27 H27B 109.6 . .
H27A C27 H27B 108.2 . .
C29 C28 C32 116.7(4) . .
C29 C28 C27 121.4(4) . .
C32 C28 C27 121.7(4) . .
C28 C29 C30 121.0(4) . .
C28 C29 H29 119.5 . .
C30 C29 H29 119.5 . .
N4 C30 C29 122.0(4) . .
N4 C30 H30 119.0 . .
C29 C30 H30 119.0 . .
N4 C31 C32 122.6(4) . .
N4 C31 H31 118.7 . .
C32 C31 H31 118.7 . .
C28 C32 C31 120.1(4) . .
C28 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C9 N1 C1 125.7(3) . .
C9 N1 H1 117.2 . .
C1 N1 H1 117.2 . .
C11 N2 C12 125.1(3) . .
C11 N2 H2A 117.5 . .
C12 N2 H2A 117.5 . .
C21 N3 C25 117.1(4) . .
C21 N3 Zn1 117.0(3) . .
C25 N3 Zn1 125.6(3) . .
C31 N4 C30 117.6(3) . .
C31 N4 Zn1 122.1(3) . 1_565
C30 N4 Zn1 120.3(3) . 1_565
C20 O2 Zn1 118.4(2) . .
C19 O3 Zn1 134.6(2) . 2_655
C19 O4 Zn1 147.5(2) . 1_455
H7A O7 H7B 126.8 . .
H8A O8 H8B 111.6 . .
H9B O9 H9A 115.6 . .
O3 Zn1 N4 110.80(11) 2_655 1_545
O3 Zn1 O2 92.87(10) 2_655 .
N4 Zn1 O2 96.46(11) 1_545 .
O3 Zn1 N3 99.24(12) 2_655 .
N4 Zn1 N3 148.92(13) 1_545 .
O2 Zn1 N3 89.63(11) . .
O3 Zn1 O4 103.87(10) 2_655 1_655
N4 Zn1 O4 83.51(11) 1_545 1_655
O2 Zn1 O4 162.15(10) . 1_655
N3 Zn1 O4 81.70(10) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.386(5) .
C1 C6 1.399(5) .
C1 N1 1.400(5) .
C2 C3 1.375(6) .
C2 H2 0.9300 .
C3 C4 1.379(6) .
C3 H3 0.9300 .
C4 C5 1.370(5) .
C4 H4 0.9300 .
C5 C6 1.394(5) .
C5 H5 0.9300 .
C6 C7 1.524(5) .
C7 C20 1.528(5) .
C7 C8 1.545(5) .
C7 C18 1.612(5) .
C8 C9 1.507(5) .
C8 C10 1.545(5) .
C8 H8 0.9800 .
C9 O5 1.223(5) .
C9 N1 1.338(5) .
C10 C11 1.490(5) .
C10 C18 1.546(5) .
C10 H10 0.9800 .
C11 O6 1.233(4) .
C11 N2 1.338(5) .
C12 C17 1.389(5) .
C12 C13 1.393(5) .
C12 N2 1.410(5) .
C13 C14 1.351(6) .
C13 H13 0.9300 .
C14 C15 1.377(6) .
C14 H14 0.9300 .
C15 C16 1.386(5) .
C15 H15 0.9300 .
C16 C17 1.389(5) .
C16 H16 0.9300 .
C17 C18 1.522(5) .
C18 C19 1.544(5) .
C19 O4 1.240(4) .
C19 O3 1.261(4) .
C20 O1 1.246(5) .
C20 O2 1.255(4) .
C21 N3 1.323(5) .
C21 C22 1.372(6) .
C21 H21 0.9300 .
C22 C23 1.366(7) .
C22 H22 0.9300 .
C23 C24 1.392(7) .
C23 C26 1.514(6) .
C24 C25 1.373(6) .
C24 H24 0.9300 .
C25 N3 1.326(5) .
C25 H25 0.9300 .
C26 C27 1.498(7) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.506(5) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.366(6) .
C28 C32 1.378(6) .
C29 C30 1.373(5) .
C29 H29 0.9300 .
C30 N4 1.339(5) .
C30 H30 0.9300 .
C31 N4 1.328(5) .
C31 C32 1.379(5) .
C31 H31 0.9300 .
C32 H32 0.9300 .
N1 H1 0.8600 .
N2 H2A 0.8600 .
N3 Zn1 2.062(3) .
N4 Zn1 2.049(3) 1_565
O2 Zn1 2.056(2) .
O3 Zn1 1.988(3) 2_655
O4 Zn1 2.263(3) 1_455
O7 H7A 0.8500 .
O7 H7B 0.8500 .
O8 H8A 0.8500 .
O8 H8B 0.8500 .
O9 H9B 0.8500 .
O9 H9A 0.8500 .
Zn1 O3 1.988(3) 2_655
Zn1 N4 2.049(3) 1_545
Zn1 O4 2.263(3) 1_655
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8B O6 0.85 2.08 2.860(4) 152.7 1_655
N1 H1 O5 0.86 2.06 2.914(4) 175.8 2_666
N2 H2A O8 0.86 2.02 2.868(4) 168.2 2_656
O8 H8A O1 0.85 1.91 2.752(4) 168.6 .
O7 H7B O9 0.85 2.12 2.783(10) 134.6 .
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_4
C6 C1 C2 C3 -1.2(7) .
N1 C1 C2 C3 179.4(5) .
C1 C2 C3 C4 -0.3(8) .
C2 C3 C4 C5 0.3(7) .
C3 C4 C5 C6 1.2(7) .
C4 C5 C6 C1 -2.6(6) .
C4 C5 C6 C7 179.7(3) .
C2 C1 C6 C5 2.6(6) .
N1 C1 C6 C5 -178.1(4) .
C2 C1 C6 C7 -179.6(4) .
N1 C1 C6 C7 -0.3(6) .
C5 C6 C7 C20 66.5(4) .
C1 C6 C7 C20 -111.1(4) .
C5 C6 C7 C8 -164.8(3) .
C1 C6 C7 C8 17.6(5) .
C5 C6 C7 C18 -70.0(4) .
C1 C6 C7 C18 112.4(4) .
C6 C7 C8 C9 -28.8(5) .
C20 C7 C8 C9 95.7(4) .
C18 C7 C8 C9 -141.8(3) .
C6 C7 C8 C10 89.9(3) .
C20 C7 C8 C10 -145.5(3) .
C18 C7 C8 C10 -23.0(2) .
C10 C8 C9 O5 95.3(5) .
C7 C8 C9 O5 -160.3(4) .
C10 C8 C9 N1 -81.9(4) .
C7 C8 C9 N1 22.5(5) .
C9 C8 C10 C11 -89.0(4) .
C7 C8 C10 C11 147.7(3) .
C9 C8 C10 C18 147.3(3) .
C7 C8 C10 C18 24.0(2) .
C8 C10 C11 O6 94.3(5) .
C18 C10 C11 O6 -159.3(4) .
C8 C10 C11 N2 -84.8(4) .
C18 C10 C11 N2 21.6(6) .
C17 C12 C13 C14 -0.2(7) .
N2 C12 C13 C14 178.5(4) .
C12 C13 C14 C15 -1.2(8) .
C13 C14 C15 C16 1.3(8) .
C14 C15 C16 C17 0.0(7) .
C15 C16 C17 C12 -1.4(6) .
C15 C16 C17 C18 -177.1(4) .
C13 C12 C17 C16 1.5(6) .
N2 C12 C17 C16 -177.2(4) .
C13 C12 C17 C18 177.3(4) .
N2 C12 C17 C18 -1.3(6) .
C16 C17 C18 C19 66.5(4) .
C12 C17 C18 C19 -109.1(4) .
C16 C17 C18 C10 -164.2(3) .
C12 C17 C18 C10 20.2(5) .
C16 C17 C18 C7 -68.6(4) .
C12 C17 C18 C7 115.8(4) .
C11 C10 C18 C17 -30.6(5) .
C8 C10 C18 C17 92.0(3) .
C11 C10 C18 C19 96.7(4) .
C8 C10 C18 C19 -140.8(3) .
C11 C10 C18 C7 -145.5(4) .
C8 C10 C18 C7 -23.0(2) .
C6 C7 C18 C17 161.2(3) .
C20 C7 C18 C17 30.3(4) .
C8 C7 C18 C17 -88.0(3) .
C6 C7 C18 C19 28.5(4) .
C20 C7 C18 C19 -102.3(4) .
C8 C7 C18 C19 139.3(3) .
C6 C7 C18 C10 -87.7(3) .
C20 C7 C18 C10 141.4(3) .
C8 C7 C18 C10 23.0(3) .
C17 C18 C19 O4 122.8(3) .
C10 C18 C19 O4 -4.1(4) .
C7 C18 C19 O4 -103.1(3) .
C17 C18 C19 O3 -57.0(4) .
C10 C18 C19 O3 176.2(3) .
C7 C18 C19 O3 77.2(4) .
C6 C7 C20 O1 107.4(4) .
C8 C7 C20 O1 -18.0(4) .
C18 C7 C20 O1 -120.1(4) .
C6 C7 C20 O2 -68.6(4) .
C8 C7 C20 O2 165.9(3) .
C18 C7 C20 O2 63.9(4) .
N3 C21 C22 C23 -1.0(8) .
C21 C22 C23 C24 0.2(8) .
C21 C22 C23 C26 -178.2(5) .
C22 C23 C24 C25 -0.5(9) .
C26 C23 C24 C25 177.9(6) .
C23 C24 C25 N3 1.5(10) .
C22 C23 C26 C27 -124.1(6) .
C24 C23 C26 C27 57.6(9) .
C23 C26 C27 C28 158.0(5) .
C26 C27 C28 C29 -111.3(6) .
C26 C27 C28 C32 62.8(6) .
C32 C28 C29 C30 -0.8(7) .
C27 C28 C29 C30 173.6(4) .
C28 C29 C30 N4 0.9(7) .
C29 C28 C32 C31 0.0(6) .
C27 C28 C32 C31 -174.3(4) .
N4 C31 C32 C28 0.8(7) .
O5 C9 N1 C1 -179.9(4) .
C8 C9 N1 C1 -2.8(6) .
C2 C1 N1 C9 170.8(4) .
C6 C1 N1 C9 -8.5(7) .
O6 C11 N2 C12 -179.1(4) .
C10 C11 N2 C12 0.0(6) .
C17 C12 N2 C11 -10.6(6) .
C13 C12 N2 C11 170.7(4) .
C22 C21 N3 C25 1.9(7) .
C22 C21 N3 Zn1 176.0(4) .
C24 C25 N3 C21 -2.2(8) .
C24 C25 N3 Zn1 -175.7(5) .
C32 C31 N4 C30 -0.7(6) .
C32 C31 N4 Zn1 177.8(3) 1_565
C29 C30 N4 C31 -0.1(6) .
C29 C30 N4 Zn1 -178.6(3) 1_565
O1 C20 O2 Zn1 -16.2(5) .
C7 C20 O2 Zn1 159.5(2) .
O4 C19 O3 Zn1 10.4(5) 2_655
C18 C19 O3 Zn1 -169.9(2) 2_655
O3 C19 O4 Zn1 70.4(6) 1_455
C18 C19 O4 Zn1 -109.3(4) 1_455
C20 O2 Zn1 O3 -159.1(2) 2_655
C20 O2 Zn1 N4 89.6(3) 1_545
C20 O2 Zn1 N3 -59.9(3) .
C20 O2 Zn1 O4 0.7(5) 1_655
C21 N3 Zn1 O3 21.6(3) 2_655
C25 N3 Zn1 O3 -164.9(4) 2_655
C21 N3 Zn1 N4 -173.2(3) 1_545
C25 N3 Zn1 N4 0.3(5) 1_545
C21 N3 Zn1 O2 -71.2(3) .
C25 N3 Zn1 O2 102.3(4) .
C21 N3 Zn1 O4 124.4(3) 1_655
C25 N3 Zn1 O4 -62.1(4) 1_655
