#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:29:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179143 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/04/4310419.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_4310419
loop_
_publ_author_name
'Shao-Liang Zheng'
'Jin-Hua Yang'
'Xiao-Lan Yu'
'Xiao-Ming Chen'
'Wing-Tak Wong'
_publ_contact_author
;
      Chen, Xiao-Ming
      School of Chemistry and Chemical Engineering
      Sun Yat-Sen University
      Guangzhou, 510275
      P. R. China
;
_publ_contact_author_email       cescxm@zsu.edu.cn
_publ_contact_author_fax         '86 20 84112245'
_publ_contact_author_phone       86-20-84113986
_publ_section_title
;
 Syntheses, Structures, Photoluminescence, and Theoretical Studies of d10
 Metal Complexes of 2,2'-Dihydroxy-[1,1']binaphthalenyl-3,3'-dicarboxylate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              830
_journal_page_last               838
_journal_paper_doi               10.1021/ic034847i
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C102 H76 N4 O30 Zn4'
_chemical_formula_weight         2099.15
_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                109.84(7)
_cell_angle_beta                 94.01(7)
_cell_angle_gamma                110.34(6)
_cell_formula_units_Z            1
_cell_length_a                   13.796(5)
_cell_length_b                   14.348(7)
_cell_length_c                   15.220(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     2596(3)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL V. 5.0 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens R3m'
_diffrn_measurement_method       'ω scan'
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9120
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.7047
_exptl_absorpt_correction_T_min  0.5697
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'ψ-scans (North et al., 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.0029(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         9106
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1234P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.2154
_reflns_number_gt                5333
_reflns_number_total             9106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034847isi20030718_052248_4.cif
_cod_data_source_block           complex_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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1234P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1234P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2596(2)
_cod_database_code               4310419
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.20958(5) 0.60842(6) 0.65476(5) 0.0601(3) Uani 1 d . . .
Zn2 Zn 0.03389(5) 0.62099(6) 0.50588(5) 0.0576(3) Uani 1 d . . .
O1 O 0.0687(3) 0.3240(3) 0.5319(3) 0.0750(13) Uani 1 d . . .
O2 O 0.2288(3) 0.4640(4) 0.5868(4) 0.0832(14) Uani 1 d . . .
O3 O 0.3991(3) 0.4301(3) 0.6291(4) 0.0804(14) Uani 1 d . . .
H3 H 0.3742 0.4641 0.6076 0.121 Uiso 1 calc R . .
O4 O 0.8563(3) 0.3597(3) 0.5754(3) 0.0617(10) Uani 1 d . . .
O5 O 0.7310(3) 0.3403(4) 0.4585(3) 0.0706(12) Uani 1 d . . .
O6 O 0.5319(3) 0.2677(4) 0.4712(3) 0.0802(14) Uani 1 d . . .
H6 H 0.5807 0.2950 0.4481 0.120 Uiso 1 calc R . .
O7 O 0.1117(4) 0.7775(3) 0.6161(3) 0.0734(12) Uani 1 d . . .
O8 O 0.2074(4) 0.7596(4) 0.7330(3) 0.0781(13) Uani 1 d . . .
O9 O 0.2709(4) 0.9059(4) 0.9039(3) 0.0821(14) Uani 1 d . . .
H9 H 0.2602 0.8485 0.8601 0.123 Uiso 1 calc R . .
O10 O 0.6273(3) 1.3246(4) 1.2851(3) 0.0721(12) Uani 1 d . . .
O11 O 0.6360(4) 1.3033(6) 1.1320(4) 0.124(2) Uani 1 d . . .
O12 O 0.4704(4) 1.1950(5) 0.9983(3) 0.1032(18) Uani 1 d . . .
H12 H 0.5335 1.2282 1.0234 0.155 Uiso 1 calc R . .
O1H O 0.0495(3) 0.5465(3) 0.5940(3) 0.0599(10) Uani 1 d . . .
H1H H 0.0103 0.5627 0.6444 0.072 Uiso 1 calc R . .
O1W O 0.1684(4) 0.5605(6) 0.7750(4) 0.131(2) Uani 1 d . . .
H1WA H 0.1178 0.5159 0.7844 0.050 Uiso 1 d . . .
H1WB H 0.2305 0.6101 0.8170 0.050 Uiso 1 d . . .
O2W O 0.0108 0.6109 0.2418 0.256 Uani 1 d . . .
H2WA H 0.0019 0.6667 0.2342 0.050 Uiso 1 d . . .
H2WB H 0.0606 0.6292 0.3070 0.050 Uiso 1 d . . .
N2 N 0.8657(13) 0.6206(11) 0.6816(13) 0.225(6) Uani 1 d U . .
C1 C 0.3795(4) 0.2480(5) 0.5849(4) 0.0570(15) Uani 1 d . . .
C2 C 0.3338(4) 0.3219(5) 0.5876(4) 0.0586(15) Uani 1 d . . .
C3 C 0.2211(4) 0.2853(5) 0.5511(4) 0.0553(14) Uani 1 d . . .
C4 C 0.1594(4) 0.1749(5) 0.5096(4) 0.0572(15) Uani 1 d . . .
H4 H 0.0878 0.1515 0.4841 0.069 Uiso 1 calc R . .
C6 C 0.1794(6) -0.0923(6) 0.4618(5) 0.080(2) Uani 1 d . . .
H6A H 0.1367 -0.1656 0.4347 0.096 Uiso 1 calc R . .
C5 C 0.1378(5) -0.0174(5) 0.4638(4) 0.0687(17) Uani 1 d . . .
H5 H 0.0663 -0.0410 0.4380 0.082 Uiso 1 calc R . .
C7 C 0.2879(6) -0.0558(6) 0.5016(6) 0.091(2) Uani 1 d . . .
H7 H 0.3160 -0.1060 0.5019 0.110 Uiso 1 calc R . .
C8 C 0.3539(5) 0.0533(5) 0.5403(5) 0.0732(18) Uani 1 d . . .
H8 H 0.4254 0.0747 0.5645 0.088 Uiso 1 calc R . .
C9 C 0.3127(5) 0.1329(5) 0.5432(4) 0.0602(15) Uani 1 d . . .
C10 C 0.2025(4) 0.0972(5) 0.5050(4) 0.0562(14) Uani 1 d . . .
C11 C 0.4968(4) 0.2891(5) 0.6263(4) 0.0594(15) Uani 1 d . . .
C12 C 0.5691(4) 0.2961(5) 0.5678(4) 0.0581(15) Uani 1 d . . .
C13 C 0.6815(4) 0.3313(5) 0.6042(4) 0.0598(15) Uani 1 d . . .
C14 C 0.7156(5) 0.3595(5) 0.7018(4) 0.0641(16) Uani 1 d . . .
H14 H 0.7872 0.3809 0.7259 0.077 Uiso 1 calc R . .
C15 C 0.6818(6) 0.3910(7) 0.8671(5) 0.091(2) Uani 1 d . . .
H15 H 0.7533 0.4137 0.8922 0.109 Uiso 1 calc R . .
C16 C 0.6123(7) 0.3905(8) 0.9274(5) 0.105(3) Uani 1 d . . .
H16 H 0.6371 0.4133 0.9927 0.126 Uiso 1 calc R . .
C17 C 0.5040(7) 0.3558(8) 0.8909(6) 0.104(3) Uani 1 d . . .
H17 H 0.4579 0.3562 0.9326 0.125 Uiso 1 calc R . .
C18 C 0.4639(6) 0.3206(6) 0.7934(5) 0.084(2) Uani 1 d . . .
H18 H 0.3916 0.2964 0.7707 0.100 Uiso 1 calc R . .
C19 C 0.5339(5) 0.3214(5) 0.7276(4) 0.0633(16) Uani 1 d . . .
C20 C 0.6463(5) 0.3569(5) 0.7650(5) 0.0676(17) Uani 1 d . . .
C21 C 0.1697(5) 0.3646(5) 0.5582(4) 0.0621(16) Uani 1 d . . .
C22 C 0.7624(5) 0.3447(5) 0.5428(4) 0.0590(15) Uani 1 d . . .
C31 C 0.2537(5) 1.0718(5) 0.9300(4) 0.0623(16) Uani 1 d . . .
C32 C 0.2384(5) 0.9705(5) 0.8681(4) 0.0633(16) Uani 1 d . . .
C33 C 0.1897(5) 0.9293(5) 0.7679(4) 0.0622(16) Uani 1 d . . .
C34 C 0.1623(5) 0.9957(5) 0.7326(4) 0.0637(16) Uani 1 d . . .
H34 H 0.1323 0.9695 0.6680 0.076 Uiso 1 calc R . .
C35 C 0.1491(5) 1.1721(6) 0.7567(5) 0.0739(18) Uani 1 d . . .
H35 H 0.1195 1.1469 0.6920 0.089 Uiso 1 calc R . .
C36 C 0.1639(7) 1.2756(6) 0.8161(6) 0.093(2) Uani 1 d . . .
H36 H 0.1483 1.3210 0.7915 0.112 Uiso 1 calc R . .
C37 C 0.2037(7) 1.3112(7) 0.9165(6) 0.096(2) Uani 1 d . . .
H37 H 0.2092 1.3786 0.9578 0.115 Uiso 1 calc R . .
C38 C 0.2339(6) 1.2479(6) 0.9528(5) 0.079(2) Uani 1 d . . .
H38 H 0.2623 1.2750 1.0179 0.095 Uiso 1 calc R . .
C39 C 0.2234(5) 1.1421(5) 0.8946(4) 0.0617(16) Uani 1 d . . .
C40 C 0.1784(5) 1.1029(5) 0.7922(4) 0.0641(16) Uani 1 d . . .
C41 C 0.3048(5) 1.1138(5) 1.0351(4) 0.0634(16) Uani 1 d . . .
C42 C 0.4138(5) 1.1771(6) 1.0662(4) 0.0678(17) Uani 1 d . . .
C43 C 0.4658(5) 1.2228(5) 1.1662(4) 0.0657(17) Uani 1 d . . .
C44 C 0.4055(5) 1.2017(5) 1.2330(4) 0.0676(17) Uani 1 d . . .
H44 H 0.4382 1.2295 1.2971 0.081 Uiso 1 calc R . .
C45 C 0.2318(6) 1.1182(7) 1.2721(5) 0.103(3) Uani 1 d . . .
H45 H 0.2639 1.1491 1.3367 0.123 Uiso 1 calc R . .
C46 C 0.1238(6) 1.0534(9) 1.2437(6) 0.128(4) Uani 1 d . . .
H46 H 0.0845 1.0400 1.2885 0.153 Uiso 1 calc R . .
C47 C 0.0741(6) 1.0075(9) 1.1438(6) 0.129(4) Uani 1 d . . .
H47 H 0.0025 0.9628 1.1239 0.155 Uiso 1 calc R . .
C48 C 0.1312(6) 1.0289(7) 1.0780(5) 0.095(3) Uani 1 d . . .
H48 H 0.0962 1.0016 1.0145 0.114 Uiso 1 calc R . .
C49 C 0.2442(5) 1.0928(6) 1.1034(4) 0.0695(18) Uani 1 d . . .
C50 C 0.2952(5) 1.1385(6) 1.2035(4) 0.0726(18) Uani 1 d . . .
C51 C 0.1688(5) 0.8137(5) 0.7002(5) 0.0668(17) Uani 1 d . . .
C52 C 0.5845(5) 1.2900(6) 1.1974(5) 0.0754(19) Uani 1 d . . .
N1 N 0.5282(12) 1.0359(12) 0.8552(12) 0.313(10) Uani 1 d GU . .
H1 H 0.4842 1.0222 0.8910 0.375 Uiso 1 calc R . .
C53 C 0.4921(9) 0.9994(10) 0.7572(13) 0.234(8) Uani 1 d GU . .
H53 H 0.4203 0.9602 0.7303 0.281 Uiso 1 calc R . .
C54 C 0.5632(15) 1.0215(12) 0.6994(7) 0.236(8) Uani 1 d GU . .
H54 H 0.5391 0.9971 0.6339 0.284 Uiso 1 calc R . .
C55 C 0.6705(14) 1.0802(12) 0.7397(12) 0.251(9) Uani 1 d GU . .
H55 H 0.7182 1.0950 0.7010 0.301 Uiso 1 calc R . .
C56 C 0.7067(8) 1.1167(9) 0.8377(13) 0.245(9) Uani 1 d GU . .
H56 H 0.7785 1.1559 0.8646 0.294 Uiso 1 calc R . .
C57 C 0.6355(14) 1.0946(10) 0.8955(7) 0.204(7) Uani 1 d GU . .
H57 H 0.6597 1.1190 0.9610 0.245 Uiso 1 calc R . .
C58 C 0.7745(16) 0.6022(13) 0.6561(15) 0.189(6) Uani 1 d U . .
C59 C 0.6645(13) 0.5795(10) 0.6277(13) 0.201(7) Uani 1 d U . .
H59A H 0.6576 0.6417 0.6223 0.302 Uiso 1 calc R . .
H59B H 0.6275 0.5619 0.6748 0.302 Uiso 1 calc R . .
H59C H 0.6350 0.5196 0.5671 0.302 Uiso 1 calc R . .
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
O1H Zn1 O2 95.28(18) . . ?
O1H Zn1 O8 91.11(18) . . ?
O2 Zn1 O8 173.44(17) . . ?
O1H Zn1 O10 178.13(17) . 2_677 ?
O2 Zn1 O10 85.88(19) . 2_677 ?
O8 Zn1 O10 87.8(2) . 2_677 ?
O1H Zn1 O5 96.97(17) . 2_666 ?
O2 Zn1 O5 88.3(2) . 2_666 ?
O8 Zn1 O5 92.40(19) . 2_666 ?
O10 Zn1 O5 81.59(18) 2_677 2_666 ?
O1H Zn1 O1W 89.35(19) . . ?
O2 Zn1 O1W 89.9(3) . . ?
O8 Zn1 O1W 88.7(3) . . ?
O10 Zn1 O1W 92.1(2) 2_677 . ?
O5 Zn1 O1W 173.57(18) 2_666 . ?
O1 Zn2 O1H 137.07(18) 2_566 . ?
O1 Zn2 O4 106.92(19) 2_566 2_666 ?
O1H Zn2 O4 115.87(16) . 2_666 ?
O1 Zn2 O7 85.95(19) 2_566 . ?
O1H Zn2 O7 93.05(17) . . ?
O4 Zn2 O7 95.50(19) 2_666 . ?
O1 Zn2 O1H 96.89(18) 2_566 2_566 ?
O1H Zn2 O1H 80.75(17) . 2_566 ?
O4 Zn2 O1H 89.46(17) 2_666 2_566 ?
O7 Zn2 O1H 173.33(17) . 2_566 ?
C21 O1 Zn2 133.2(4) . 2_566 ?
C21 O2 Zn1 134.8(4) . . ?
C22 O4 Zn2 119.6(4) . 2_666 ?
C22 O5 Zn1 141.8(4) . 2_666 ?
C51 O7 Zn2 133.7(4) . . ?
C51 O8 Zn1 126.6(4) . . ?
C52 O10 Zn1 126.9(4) . 2_677 ?
Zn2 O1H Zn1 107.06(19) . . ?
Zn2 O1H Zn2 99.25(17) . 2_566 ?
Zn1 O1H Zn2 121.40(19) . 2_566 ?
C2 C1 C9 119.1(5) . . ?
C2 C1 C11 119.5(5) . . ?
C9 C1 C11 121.4(5) . . ?
O3 C2 C1 117.4(5) . . ?
O3 C2 C3 121.7(5) . . ?
C1 C2 C3 120.9(5) . . ?
C4 C3 C2 119.0(5) . . ?
C4 C3 C21 119.6(5) . . ?
C2 C3 C21 121.4(5) . . ?
C3 C4 C10 121.9(5) . . ?
C5 C6 C7 118.8(6) . . ?
C6 C5 C10 121.7(6) . . ?
C8 C7 C6 121.7(7) . . ?
C7 C8 C9 120.6(6) . . ?
C10 C9 C8 118.3(6) . . ?
C10 C9 C1 119.8(5) . . ?
C8 C9 C1 121.9(6) . . ?
C4 C10 C9 119.3(5) . . ?
C4 C10 C5 121.9(5) . . ?
C9 C10 C5 118.8(5) . . ?
C12 C11 C19 119.4(5) . . ?
C12 C11 C1 120.5(5) . . ?
C19 C11 C1 120.2(5) . . ?
C11 C12 O6 118.3(5) . . ?
C11 C12 C13 122.1(5) . . ?
O6 C12 C13 119.6(5) . . ?
C14 C13 C12 117.7(5) . . ?
C14 C13 C22 119.2(5) . . ?
C12 C13 C22 123.0(5) . . ?
C13 C14 C20 122.7(5) . . ?
C16 C15 C20 121.5(7) . . ?
C15 C16 C17 120.2(7) . . ?
C18 C17 C16 121.5(7) . . ?
C17 C18 C19 120.3(7) . . ?
C18 C19 C11 122.4(6) . . ?
C18 C19 C20 118.4(6) . . ?
C11 C19 C20 119.1(5) . . ?
C14 C20 C15 123.0(6) . . ?
C14 C20 C19 119.0(6) . . ?
C15 C20 C19 118.0(6) . . ?
O2 C21 O1 125.3(6) . . ?
O2 C21 C3 118.5(5) . . ?
O1 C21 C3 116.1(6) . . ?
O4 C22 O5 123.7(5) . . ?
O4 C22 C13 119.2(5) . . ?
O5 C22 C13 117.1(5) . . ?
C32 C31 C39 119.7(5) . . ?
C32 C31 C41 121.3(6) . . ?
C39 C31 C41 119.0(5) . . ?
C31 C32 O9 118.4(5) . . ?
C31 C32 C33 121.9(6) . . ?
O9 C32 C33 119.8(5) . . ?
C34 C33 C32 119.2(6) . . ?
C34 C33 C51 119.5(5) . . ?
C32 C33 C51 121.3(6) . . ?
C33 C34 C40 122.1(6) . . ?
C36 C35 C40 121.6(6) . . ?
C35 C36 C37 118.7(7) . . ?
C38 C37 C36 121.2(7) . . ?
C37 C38 C39 122.5(7) . . ?
C38 C39 C31 124.4(6) . . ?
C38 C39 C40 116.8(6) . . ?
C31 C39 C40 118.8(5) . . ?
C34 C40 C35 122.6(6) . . ?
C34 C40 C39 118.2(6) . . ?
C35 C40 C39 119.2(6) . . ?
C42 C41 C49 119.1(5) . . ?
C42 C41 C31 119.3(6) . . ?
C49 C41 C31 121.6(5) . . ?
O12 C42 C41 117.7(5) . . ?
O12 C42 C43 120.7(6) . . ?
C41 C42 C43 121.6(6) . . ?
C44 C43 C42 119.0(6) . . ?
C44 C43 C52 120.7(6) . . ?
C42 C43 C52 120.3(6) . . ?
C43 C44 C50 120.5(6) . . ?
C46 C45 C50 121.6(7) . . ?
C45 C46 C47 119.0(8) . . ?
C48 C47 C46 120.7(7) . . ?
C47 C48 C49 122.4(6) . . ?
C41 C49 C50 119.8(6) . . ?
C41 C49 C48 122.9(6) . . ?
C50 C49 C48 117.3(6) . . ?
C44 C50 C49 120.0(6) . . ?
C44 C50 C45 121.0(6) . . ?
C49 C50 C45 119.0(6) . . ?
O7 C51 O8 125.0(6) . . ?
O7 C51 C33 117.7(6) . . ?
O8 C51 C33 117.3(5) . . ?
O10 C52 O11 124.1(6) . . ?
O10 C52 C43 118.1(6) . . ?
O11 C52 C43 117.7(6) . . ?
C53 N1 C57 120.0 . . ?
N1 C53 C54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C56 C55 C54 120.0 . . ?
C57 C56 C55 120.0 . . ?
C56 C57 N1 120.0 . . ?
N2 C58 C59 178(2) . . ?
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 O1H 2.077(4) . ?
Zn1 O2 2.097(5) . ?
Zn1 O8 2.102(5) . ?
Zn1 O10 2.106(4) 2_677 ?
Zn1 O5 2.197(5) 2_666 ?
Zn1 O1W 2.208(6) . ?
Zn2 O1 1.981(4) 2_566 ?
Zn2 O1H 2.020(4) . ?
Zn2 O4 2.026(4) 2_666 ?
Zn2 O7 2.128(5) . ?
Zn2 O1H 2.182(5) 2_566 ?
O1 C21 1.282(7) . ?
O1 Zn2 1.981(4) 2_566 ?
O2 C21 1.268(7) . ?
O3 C2 1.380(7) . ?
O4 C22 1.271(7) . ?
O4 Zn2 2.026(4) 2_666 ?
O5 C22 1.297(7) . ?
O5 Zn1 2.197(5) 2_666 ?
O6 C12 1.391(7) . ?
O7 C51 1.284(7) . ?
O8 C51 1.285(8) . ?
O9 C32 1.398(7) . ?
O10 C52 1.269(8) . ?
O10 Zn1 2.106(4) 2_677 ?
O11 C52 1.292(9) . ?
O12 C42 1.376(8) . ?
O1H Zn2 2.182(5) 2_566 ?
N2 C58 1.198(19) . ?
C1 C2 1.400(8) . ?
C1 C9 1.459(9) . ?
C1 C11 1.518(8) . ?
C2 C3 1.455(8) . ?
C3 C4 1.392(8) . ?
C3 C21 1.516(8) . ?
C4 C10 1.420(8) . ?
C6 C5 1.375(9) . ?
C6 C7 1.413(10) . ?
C5 C10 1.448(8) . ?
C7 C8 1.390(10) . ?
C8 C9 1.431(8) . ?
C9 C10 1.430(8) . ?
C11 C12 1.384(8) . ?
C11 C19 1.446(8) . ?
C12 C13 1.453(8) . ?
C13 C14 1.398(8) . ?
C13 C22 1.508(8) . ?
C14 C20 1.403(9) . ?
C15 C16 1.373(10) . ?
C15 C20 1.450(9) . ?
C16 C17 1.403(11) . ?
C17 C18 1.395(10) . ?
C18 C19 1.439(9) . ?
C19 C20 1.456(8) . ?
C31 C32 1.369(8) . ?
C31 C39 1.454(9) . ?
C31 C41 1.521(8) . ?
C32 C33 1.447(8) . ?
C33 C34 1.382(9) . ?
C33 C51 1.537(9) . ?
C34 C40 1.424(8) . ?
C35 C36 1.384(10) . ?
C35 C40 1.432(9) . ?
C36 C37 1.434(11) . ?
C37 C38 1.369(10) . ?
C38 C39 1.424(9) . ?
C39 C40 1.469(8) . ?
C41 C42 1.404(9) . ?
C41 C49 1.424(9) . ?
C42 C43 1.450(8) . ?
C43 C44 1.403(9) . ?
C43 C52 1.523(9) . ?
C44 C50 1.417(9) . ?
C45 C46 1.395(11) . ?
C45 C50 1.449(10) . ?
C46 C47 1.440(11) . ?
C47 C48 1.368(11) . ?
C48 C49 1.450(9) . ?
C49 C50 1.448(8) . ?
N1 C53 1.3900 . ?
N1 C57 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C58 C59 1.44(2) . ?
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
O3 H3 O2 0.82 2.01 2.640(6) 133.5 .
O6 H6 O5 0.82 1.92 2.624(6) 143.0 .
O9 H9 O8 0.82 1.84 2.576(7) 148.9 .
O12 H12 O11 0.82 1.82 2.552(8) 148.6 .
O1H H1H N2 0.98 2.45 3.275(16) 142.1 1_455
O1W H1WA O2W 0.83 1.94 2.736(6) 159.9 2_566
O1W H1WB O11 0.92 1.76 2.651(8) 163.7 2_677
O2W H2WB O4 1.06 1.98 3.038(5) 171.6 2_666
