#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:32:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180341 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/10/7201064.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_7201064
loop_
_publ_author_name
'Cao, Xin-Yi'
'Yao, Yuan-Gen'
'Qin, Ye-Yan'
'Lin, Qi-Pu'
'Li, Zhao-Ji'
'Cheng, Jian-Kai'
'Zhang, Rui-Bo'
_publ_section_title
;
 Trapping in situ scission products of C--O ester bonds by unique
 coordination supramolecular architectures
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1815
_journal_paper_doi               10.1039/b904387j
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C150 H100 N8 O30 Zn4'
_chemical_formula_weight         2755.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.806(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   7.940(2)
_cell_length_b                   26.509(8)
_cell_length_c                   16.793(5)
_cell_measurement_reflns_used    5551
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      3.0150
_cell_volume                     3526.8(17)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27629
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.57
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8935
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2500
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         8039
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0935
_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)+(0.1705P)²+2.3820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2651
_refine_ls_wR_factor_ref         0.3131
_reflns_number_gt                4712
_reflns_number_total             8039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904387j.txt
_cod_data_source_block           3_R2
_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.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7201064
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn1 Zn 0.29954(7) 0.56700(3) 0.30883(4) 0.0610(3) Uani 1 1 d . . .
O1 O 0.3442(5) 0.5683(2) 0.1804(3) 0.0884(15) Uani 1 1 d . . .
O2 O 0.5456(5) 0.56646(15) 0.2761(2) 0.0672(10) Uani 1 1 d . . .
O3 O 2.2752(6) 0.8475(2) -0.1645(4) 0.1131(19) Uani 1 1 d . . .
O4 O 2.0679(5) 0.90008(17) -0.1906(2) 0.0713(11) Uani 1 1 d . . .
O5 O 0.9718(5) 0.5853(2) -0.0314(2) 0.0887(15) Uani 1 1 d . . .
O6 O 1.6598(5) 0.69597(18) -0.1583(4) 0.119(2) Uani 1 1 d . . .
N1 N 0.2168(6) 0.49109(18) 0.3059(3) 0.0637(11) Uani 1 1 d . . .
N2 N 0.3161(6) 0.5484(2) 0.4312(3) 0.0694(13) Uani 1 1 d . . .
C1 C 0.1700(9) 0.4629(3) 0.2430(4) 0.0840(19) Uani 1 1 d . . .
H1A H 0.1786 0.4763 0.1923 0.101 Uiso 1 1 calc R . .
C2 C 0.1088(11) 0.4139(4) 0.2496(7) 0.113(3) Uani 1 1 d . . .
H2A H 0.0812 0.3946 0.2044 0.136 Uiso 1 1 calc R . .
C3 C 0.0904(12) 0.3953(3) 0.3234(8) 0.123(3) Uani 1 1 d . . .
H3A H 0.0470 0.3630 0.3288 0.148 Uiso 1 1 calc R . .
C4 C 0.1352(11) 0.4236(3) 0.3918(6) 0.096(2) Uani 1 1 d U . .
C5 C 0.1152(14) 0.4074(4) 0.4717(8) 0.133(4) Uani 1 1 d U . .
H5A H 0.0687 0.3759 0.4804 0.159 Uiso 1 1 calc R . .
C6 C 0.1619(15) 0.4367(4) 0.5344(7) 0.120(3) Uani 1 1 d U . .
H6A H 0.1474 0.4250 0.5857 0.144 Uiso 1 1 calc R . .
C7 C 0.2315(10) 0.4841(4) 0.5241(5) 0.097(3) Uani 1 1 d . . .
C8 C 0.2861(14) 0.5166(5) 0.5869(5) 0.123(4) Uani 1 1 d . . .
H8A H 0.2761 0.5066 0.6394 0.148 Uiso 1 1 calc R . .
C9 C 0.3535(14) 0.5628(4) 0.5714(6) 0.118(3) Uani 1 1 d . . .
H9A H 0.3919 0.5837 0.6133 0.142 Uiso 1 1 calc R . .
C10 C 0.3645(10) 0.5785(3) 0.4928(4) 0.091(2) Uani 1 1 d . . .
H10A H 0.4064 0.6105 0.4828 0.109 Uiso 1 1 calc R . .
C11 C 0.2514(7) 0.5021(3) 0.4462(3) 0.0693(16) Uani 1 1 d . . .
C12 C 0.1999(7) 0.4716(2) 0.3798(4) 0.0683(15) Uani 1 1 d . . .
C13 C 0.4993(7) 0.5682(2) 0.2023(4) 0.0653(15) Uani 1 1 d . . .
C14 C 0.6274(7) 0.5714(3) 0.1424(3) 0.0697(16) Uani 1 1 d U . .
C15 C 0.5786(8) 0.5720(3) 0.0615(4) 0.099(2) Uani 1 1 d U . .
H15A H 0.4647 0.5699 0.0451 0.119 Uiso 1 1 calc R . .
C16 C 0.6977(8) 0.5758(4) 0.0047(4) 0.105(2) Uani 1 1 d U . .
H16A H 0.6641 0.5752 -0.0494 0.126 Uiso 1 1 calc R . .
C17 C 0.8640(7) 0.5803(3) 0.0292(4) 0.0789(18) Uani 1 1 d U . .
C18 C 0.9160(6) 0.5774(2) 0.1098(3) 0.0604(14) Uani 1 1 d . . .
H18A H 1.0302 0.5783 0.1262 0.072 Uiso 1 1 calc R . .
C19 C 0.7966(6) 0.57323(19) 0.1647(3) 0.0549(12) Uani 1 1 d . . .
H19A H 0.8313 0.5716 0.2186 0.066 Uiso 1 1 calc R . .
C20 C 1.1446(6) 0.5880(3) -0.0080(4) 0.0707(16) Uani 1 1 d . . .
H20A H 1.1817 0.5566 0.0171 0.085 Uiso 1 1 calc R . .
H20B H 1.1652 0.6151 0.0302 0.085 Uiso 1 1 calc R . .
C21 C 1.2406(6) 0.5975(2) -0.0805(3) 0.0582(13) Uani 1 1 d . . .
C22 C 1.3090(6) 0.6441(2) -0.0938(3) 0.0617(13) Uani 1 1 d . . .
H22A H 1.2898 0.6703 -0.0587 0.074 Uiso 1 1 calc R . .
C23 C 1.4044(6) 0.6532(2) -0.1573(4) 0.0635(14) Uani 1 1 d . . .
C24 C 1.4336(8) 0.6134(3) -0.2087(4) 0.0755(17) Uani 1 1 d . . .
H24A H 1.4979 0.6187 -0.2522 0.091 Uiso 1 1 calc R . .
C25 C 1.3696(9) 0.5675(3) -0.1957(4) 0.0796(18) Uani 1 1 d . . .
H25A H 1.3922 0.5410 -0.2298 0.096 Uiso 1 1 calc R . .
C26 C 1.2703(8) 0.5589(2) -0.1322(4) 0.0757(17) Uani 1 1 d . . .
H26A H 1.2240 0.5272 -0.1247 0.091 Uiso 1 1 calc R . .
C27 C 1.4854(8) 0.7033(3) -0.1697(5) 0.092(2) Uani 1 1 d . . .
H27A H 1.4562 0.7156 -0.2233 0.111 Uiso 1 1 calc R . .
H27B H 1.4477 0.7278 -0.1318 0.111 Uiso 1 1 calc R . .
C28 C 1.7622(8) 0.7374(3) -0.1619(6) 0.102(3) Uani 1 1 d U . .
C29 C 1.7057(7) 0.7865(2) -0.1723(5) 0.0802(19) Uani 1 1 d . . .
H29A H 1.5909 0.7939 -0.1761 0.096 Uiso 1 1 calc R . .
C30 C 1.8252(7) 0.8246(2) -0.1770(4) 0.0699(15) Uani 1 1 d . . .
H30A H 1.7888 0.8575 -0.1862 0.084 Uiso 1 1 calc R . .
C31 C 1.9945(7) 0.8150(2) -0.1685(5) 0.085(2) Uani 1 1 d . . .
C32 C 2.0484(9) 0.7663(3) -0.1547(8) 0.153(5) Uani 1 1 d U . .
H32A H 2.1631 0.7595 -0.1463 0.184 Uiso 1 1 calc R . .
C33 C 1.9314(9) 0.7269(3) -0.1533(8) 0.152(4) Uani 1 1 d U . .
H33A H 1.9683 0.6938 -0.1467 0.182 Uiso 1 1 calc R . .
C34 C 2.1211(8) 0.8564(3) -0.1751(4) 0.0825(19) Uani 1 1 d . . .
C35 C 2.336(3) 0.7425(4) 0.0858(7) 0.310(8) Uani 0.50 1 d PGDU . .
C36 C 2.412(3) 0.7813(5) 0.0455(9) 0.313(8) Uani 0.50 1 d PGDU . .
C37 C 2.587(3) 0.7843(5) 0.0460(10) 0.316(8) Uani 0.50 1 d PGDU . .
C38 C 2.686(3) 0.7484(4) 0.0869(8) 0.316(8) Uani 0.50 1 d PGDU . .
C39 C 2.611(3) 0.7095(5) 0.1272(9) 0.312(8) Uani 0.50 1 d PGDU . .
C40 C 2.436(3) 0.7065(5) 0.1266(9) 0.310(8) Uani 0.50 1 d PGDU . .
C41 C 2.151(3) 0.7393(5) 0.0846(8) 0.313(8) Uani 0.50 1 d PDU . .
O7 O 2.075(3) 0.7066(6) 0.1180(10) 0.318(9) Uani 0.50 1 d PDU . .
O8 O 2.075(3) 0.7753(6) 0.0439(11) 0.336(9) Uani 0.50 1 d PDU . .
H8B H 1.9726 0.7722 0.0458 0.503 Uiso 0.50 1 calc PR . .
O9 O 2.867(3) 0.7517(6) 0.0885(10) 0.333(9) Uani 0.50 1 d PDU . .
H9B H 2.9083 0.7249 0.1043 0.499 Uiso 0.50 1 calc PR . .
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
O4 Zn1 O2 151.06(18) 4_376 . ?
O4 Zn1 N2 95.37(17) 4_376 . ?
O2 Zn1 N2 105.02(17) . . ?
O4 Zn1 N1 97.38(18) 4_376 . ?
O2 Zn1 N1 106.56(17) . . ?
N2 Zn1 N1 78.5(2) . . ?
O4 Zn1 O1 101.61(16) 4_376 . ?
O2 Zn1 O1 61.56(16) . . ?
N2 Zn1 O1 162.06(18) . . ?
N1 Zn1 O1 93.54(19) . . ?
O4 Zn1 O3 59.59(17) 4_376 4_376 ?
O2 Zn1 O3 98.66(17) . 4_376 ?
N2 Zn1 O3 92.3(2) . 4_376 ?
N1 Zn1 O3 154.60(18) . 4_376 ?
O1 Zn1 O3 101.2(2) . 4_376 ?
O4 Zn1 C13 128.42(18) 4_376 . ?
O2 Zn1 C13 30.92(17) . . ?
N2 Zn1 C13 135.06(18) . . ?
N1 Zn1 C13 102.07(19) . . ?
O1 Zn1 C13 30.65(17) . . ?
O3 Zn1 C13 101.1(2) 4_376 . ?
O4 Zn1 C34 29.9(2) 4_376 4_376 ?
O2 Zn1 C34 126.0(2) . 4_376 ?
N2 Zn1 C34 94.8(2) . 4_376 ?
N1 Zn1 C34 126.7(2) . 4_376 ?
O1 Zn1 C34 102.8(2) . 4_376 ?
O3 Zn1 C34 29.7(2) 4_376 4_376 ?
C13 Zn1 C34 117.6(2) . 4_376 ?
C13 O1 Zn1 86.1(4) . . ?
C13 O2 Zn1 92.4(3) . . ?
C34 O3 Zn1 83.1(5) . 4_775 ?
C34 O4 Zn1 96.0(4) . 4_775 ?
C17 O5 C20 116.2(4) . . ?
C28 O6 C27 117.9(5) . . ?
C1 N1 C12 118.2(6) . . ?
C1 N1 Zn1 128.7(5) . . ?
C12 N1 Zn1 112.9(4) . . ?
C10 N2 C11 119.1(6) . . ?
C10 N2 Zn1 127.5(5) . . ?
C11 N2 Zn1 113.0(4) . . ?
N1 C1 C2 122.8(8) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C3 C2 C1 118.3(9) . . ?
C3 C2 H2A 120.9 . . ?
C1 C2 H2A 120.9 . . ?
C2 C3 C4 121.4(8) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C12 C4 C3 116.5(8) . . ?
C12 C4 C5 118.4(10) . . ?
C3 C4 C5 125.0(9) . . ?
C6 C5 C4 121.5(10) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C7 121.2(9) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C6 C7 C8 124.5(9) . . ?
C6 C7 C11 119.4(9) . . ?
C8 C7 C11 116.1(9) . . ?
C9 C8 C7 120.7(8) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C8 C9 C10 119.8(9) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
N2 C10 C9 121.4(9) . . ?
N2 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
N2 C11 C7 122.9(7) . . ?
N2 C11 C12 117.6(5) . . ?
C7 C11 C12 119.5(7) . . ?
N1 C12 C4 122.7(7) . . ?
N1 C12 C11 117.5(6) . . ?
C4 C12 C11 119.8(7) . . ?
O1 C13 O2 119.9(5) . . ?
O1 C13 C14 120.2(5) . . ?
O2 C13 C14 119.9(5) . . ?
O1 C13 Zn1 63.3(3) . . ?
O2 C13 Zn1 56.7(3) . . ?
C14 C13 Zn1 175.7(5) . . ?
C19 C14 C15 118.2(5) . . ?
C19 C14 C13 121.4(5) . . ?
C15 C14 C13 120.4(5) . . ?
C14 C15 C16 120.9(6) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C17 C16 C15 119.3(7) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 O5 115.0(6) . . ?
C16 C17 C18 120.6(6) . . ?
O5 C17 C18 124.4(5) . . ?
C19 C18 C17 119.0(5) . . ?
C19 C18 H18A 120.5 . . ?
C17 C18 H18A 120.5 . . ?
C18 C19 C14 121.9(5) . . ?
C18 C19 H19A 119.1 . . ?
C14 C19 H19A 119.1 . . ?
O5 C20 C21 108.8(5) . . ?
O5 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
O5 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C26 C21 C22 118.7(5) . . ?
C26 C21 C20 120.5(6) . . ?
C22 C21 C20 120.7(5) . . ?
C23 C22 C21 122.0(5) . . ?
C23 C22 H22A 119.0 . . ?
C21 C22 H22A 119.0 . . ?
C22 C23 C24 118.2(5) . . ?
C22 C23 C27 122.0(6) . . ?
C24 C23 C27 119.7(6) . . ?
C25 C24 C23 120.4(6) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 120.9(6) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C21 C26 C25 119.7(6) . . ?
C21 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
O6 C27 C23 106.7(5) . . ?
O6 C27 H27A 110.4 . . ?
C23 C27 H27A 110.4 . . ?
O6 C27 H27B 110.4 . . ?
C23 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
O6 C28 C33 114.4(6) . . ?
O6 C28 C29 124.8(6) . . ?
C33 C28 C29 120.8(6) . . ?
C28 C29 C30 118.2(5) . . ?
C28 C29 H29A 120.9 . . ?
C30 C29 H29A 120.9 . . ?
C31 C30 C29 122.0(6) . . ?
C31 C30 H30A 119.0 . . ?
C29 C30 H30A 119.0 . . ?
C30 C31 C32 119.0(6) . . ?
C30 C31 C34 121.1(6) . . ?
C32 C31 C34 119.9(6) . . ?
C31 C32 C33 120.3(7) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C28 C33 C32 119.6(7) . . ?
C28 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
O3 C34 O4 121.2(6) . . ?
O3 C34 C31 120.4(7) . . ?
O4 C34 C31 118.3(6) . . ?
O3 C34 Zn1 67.2(4) . 4_775 ?
O4 C34 Zn1 54.1(3) . 4_775 ?
C31 C34 Zn1 172.4(6) . 4_775 ?
C36 C35 C40 120.0 . . ?
C36 C35 C41 119.8(3) . . ?
C40 C35 C41 120.2(3) . . ?
C37 C36 C35 120.0 . . ?
C36 C37 C38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 O9 120.1(3) . . ?
C39 C38 O9 119.8(3) . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C35 120.0 . . ?
O7 C41 O8 122.6(8) . . ?
O7 C41 C35 124.1(7) . . ?
O8 C41 C35 113.3(6) . . ?
C41 O8 H8B 109.5 . . ?
C38 O9 H9B 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 2.036(4) 4_376 ?
Zn1 O2 2.065(4) . ?
Zn1 N2 2.109(5) . ?
Zn1 N1 2.117(5) . ?
Zn1 O1 2.210(5) . ?
Zn1 O3 2.321(6) 4_376 ?
Zn1 C13 2.469(6) . ?
Zn1 C34 2.500(7) 4_376 ?
O1 C13 1.261(7) . ?
O2 C13 1.270(7) . ?
O3 C34 1.247(8) . ?
O3 Zn1 2.321(6) 4_775 ?
O4 C34 1.253(8) . ?
O4 Zn1 2.036(4) 4_775 ?
O5 C17 1.379(7) . ?
O5 C20 1.404(6) . ?
O6 C28 1.371(8) . ?
O6 C27 1.398(7) . ?
N1 C1 1.328(8) . ?
N1 C12 1.359(7) . ?
N2 C10 1.341(9) . ?
N2 C11 1.361(8) . ?
C1 C2 1.392(12) . ?
C1 H1A 0.9300 . ?
C2 C3 1.350(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.398(13) . ?
C3 H3A 0.9300 . ?
C4 C12 1.393(10) . ?
C4 C5 1.427(14) . ?
C5 C6 1.339(15) . ?
C5 H5A 0.9300 . ?
C6 C7 1.389(13) . ?
C6 H6A 0.9300 . ?
C7 C8 1.408(13) . ?
C7 C11 1.411(9) . ?
C8 C9 1.368(13) . ?
C8 H8A 0.9300 . ?
C9 C10 1.392(13) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.415(9) . ?
C13 C14 1.480(8) . ?
C14 C19 1.372(7) . ?
C14 C15 1.387(9) . ?
C15 C16 1.390(9) . ?
C15 H15A 0.9300 . ?
C16 C17 1.362(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.390(8) . ?
C18 C19 1.370(7) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.499(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C26 1.372(9) . ?
C21 C22 1.374(8) . ?
C22 C23 1.370(8) . ?
C22 H22A 0.9300 . ?
C23 C24 1.391(9) . ?
C23 C27 1.497(8) . ?
C24 C25 1.343(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.386(9) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C33 1.371(9) . ?
C28 C29 1.385(9) . ?
C29 C30 1.390(8) . ?
C29 H29A 0.9300 . ?
C30 C31 1.366(8) . ?
C30 H30A 0.9300 . ?
C31 C32 1.374(11) . ?
C31 C34 1.499(9) . ?
C32 C33 1.399(10) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 Zn1 2.500(7) 4_775 ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C35 C41 1.471(3) . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C38 O9 1.435(3) . ?
C39 C40 1.3900 . ?
C41 O7 1.213(5) . ?
C41 O8 1.301(5) . ?
O8 H8B 0.8200 . ?
O9 H9B 0.8200 . ?
