#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:18:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180499 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/68/7216817.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_7216817
loop_
_publ_author_name
'Du, Peng'
'Yang, Yan'
'Kang, Da-Wei'
'Yang, Jin'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 Four cluster-containing highly connected coordination networks:
 syntheses, structures, and properties
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              6372
_journal_paper_doi               10.1039/c4ce00098f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C96 H72 N6 O34 Zn8'
_chemical_formula_sum            'C96 H72 N6 O34 Zn8'
_chemical_formula_weight         2376.56
_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                97.903(4)
_cell_angle_beta                 107.597(5)
_cell_angle_gamma                95.036(4)
_cell_formula_units_Z            1
_cell_length_a                   10.4910(5)
_cell_length_b                   14.4420(8)
_cell_length_c                   15.7380(9)
_cell_measurement_reflns_used    5375
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2176
_cell_measurement_theta_min      2.8692
_cell_volume                     2230.1(2)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13682
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    2.209
_exptl_absorpt_correction_T_max  0.6542
_exptl_absorpt_correction_T_min  0.5206
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         7848
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0360
_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)+(0.0370P)²+0.8725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                6558
_reflns_number_total             7848
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4ce00098f2.cif
_cod_data_source_block           Compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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_sg_symbol_H-M      P-1
_cod_database_code               7216817
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 0.16334(3) -0.53487(3) 0.73417(3) 0.02361(11) Uani 1 1 d . . .
Zn2 Zn 0.61482(3) 0.33914(3) 0.08859(3) 0.02537(11) Uani 1 1 d . . .
Zn3 Zn 0.39319(3) 0.41875(2) -0.07634(2) 0.01782(10) Uani 1 1 d . . .
Zn4 Zn 0.95039(4) -0.31034(3) 0.19888(3) 0.02353(11) Uani 1 1 d . . .
C1 C 0.5383(3) -0.4827(2) 0.7103(2) 0.0211(7) Uani 1 1 d . . .
C2 C 0.6598(3) -0.5169(2) 0.7390(2) 0.0213(7) Uani 1 1 d . . .
H2 H 0.6743 -0.5551 0.7831 0.026 Uiso 1 1 calc R . .
C3 C 0.7605(3) -0.4944(2) 0.7022(2) 0.0212(7) Uani 1 1 d . . .
C4 C 0.7373(3) -0.4393(2) 0.6360(2) 0.0270(8) Uani 1 1 d . . .
H4 H 0.8052 -0.4233 0.6118 0.032 Uiso 1 1 calc R . .
C5 C 0.6136(3) -0.4073(2) 0.6050(2) 0.0272(8) Uani 1 1 d . . .
C6 C 0.5131(3) -0.4284(2) 0.6420(2) 0.0269(8) Uani 1 1 d . . .
H6 H 0.4301 -0.4068 0.6216 0.032 Uiso 1 1 calc R . .
C7 C 0.4341(3) -0.5023(2) 0.7548(2) 0.0234(7) Uani 1 1 d . . .
C8 C 0.8925(3) -0.5302(2) 0.7344(2) 0.0226(7) Uani 1 1 d . . .
C9 C 0.4799(3) -0.3266(3) 0.4935(3) 0.0331(9) Uani 1 1 d . . .
H9A H 0.4474 -0.2881 0.5360 0.040 Uiso 1 1 calc R . .
H9B H 0.4136 -0.3820 0.4649 0.040 Uiso 1 1 calc R . .
C10 C 0.4998(3) -0.2714(2) 0.4233(2) 0.0272(8) Uani 1 1 d . . .
C11 C 0.6201(3) -0.2636(3) 0.4038(2) 0.0323(9) Uani 1 1 d . . .
H11 H 0.6893 -0.2958 0.4325 0.039 Uiso 1 1 calc R . .
C12 C 0.6381(3) -0.2087(3) 0.3424(2) 0.0305(8) Uani 1 1 d . . .
H12 H 0.7202 -0.2041 0.3310 0.037 Uiso 1 1 calc R . .
C13 C 0.5381(3) -0.1603(2) 0.2973(2) 0.0258(8) Uani 1 1 d . . .
C14 C 0.4159(3) -0.1715(3) 0.3150(3) 0.0340(9) Uani 1 1 d . . .
H14 H 0.3452 -0.1416 0.2846 0.041 Uiso 1 1 calc R . .
C15 C 0.3977(3) -0.2258(3) 0.3766(3) 0.0349(9) Uani 1 1 d . . .
H15 H 0.3150 -0.2320 0.3870 0.042 Uiso 1 1 calc R . .
C16 C 0.5624(3) -0.0965(2) 0.2360(2) 0.0252(8) Uani 1 1 d . . .
C17 C 0.6446(3) -0.1154(2) 0.1813(2) 0.0249(8) Uani 1 1 d . . .
C18 C 0.6710(4) -0.0500(3) 0.1302(3) 0.0385(10) Uani 1 1 d . . .
H18 H 0.7271 -0.0625 0.0954 0.046 Uiso 1 1 calc R . .
C19 C 0.6158(4) 0.0333(3) 0.1295(3) 0.0459(11) Uani 1 1 d . . .
H19 H 0.6342 0.0765 0.0946 0.055 Uiso 1 1 calc R . .
C20 C 0.5338(4) 0.0514(3) 0.1811(3) 0.0409(10) Uani 1 1 d . . .
H20 H 0.4940 0.1065 0.1799 0.049 Uiso 1 1 calc R . .
C21 C 0.5095(4) -0.0112(3) 0.2346(3) 0.0332(9) Uani 1 1 d . . .
H21 H 0.4564 0.0038 0.2709 0.040 Uiso 1 1 calc R . .
C22 C 0.6952(3) -0.2083(2) 0.1668(2) 0.0247(8) Uani 1 1 d . . .
C23 C 1.0152(3) 0.3135(2) 0.1380(2) 0.0232(7) Uani 1 1 d . . .
C24 C 1.1175(3) 0.3398(2) 0.1031(2) 0.0212(7) Uani 1 1 d . . .
H24 H 1.1060 0.3836 0.0642 0.025 Uiso 1 1 calc R . .
C25 C 1.2360(3) 0.3005(2) 0.1263(2) 0.0206(7) Uani 1 1 d . . .
C26 C 1.2525(3) 0.2354(2) 0.1847(2) 0.0271(8) Uani 1 1 d . . .
H26 H 1.3335 0.2106 0.2022 0.032 Uiso 1 1 calc R . .
C27 C 1.1492(3) 0.2075(3) 0.2168(2) 0.0300(8) Uani 1 1 d . A .
C28 C 1.0323(3) 0.2469(3) 0.1949(2) 0.0303(8) Uani 1 1 d . . .
H28 H 0.9640 0.2290 0.2181 0.036 Uiso 1 1 calc R . .
C29 C 0.8882(3) 0.3578(2) 0.1148(2) 0.0244(7) Uani 1 1 d . . .
C30 C 1.3472(3) 0.3300(2) 0.0897(2) 0.0212(7) Uani 1 1 d . . .
C31 C 1.1502(17) 0.1526(5) 0.3517(6) 0.078(4) Uani 0.80(2) 1 d P A 1
H31A H 1.0684 0.1808 0.3474 0.094 Uiso 0.80(2) 1 calc PR A 1
H31B H 1.2258 0.1959 0.3937 0.094 Uiso 0.80(2) 1 calc PR A 1
C31' C 1.072(2) 0.1311(16) 0.3184(18) 0.022(6) Uiso 0.20(2) 1 d P A 2
H31C H 0.9816 0.1045 0.2796 0.026 Uiso 0.20(2) 1 calc PR A 2
H31D H 1.0697 0.1923 0.3517 0.026 Uiso 0.20(2) 1 calc PR A 2
C32 C 1.1405(7) 0.0601(3) 0.3855(3) 0.0662(16) Uani 1 1 d . . .
C33 C 1.2586(6) 0.0366(3) 0.4380(4) 0.0634(15) Uani 1 1 d . A .
H33 H 1.3394 0.0741 0.4460 0.076 Uiso 1 1 calc R . .
C34 C 1.2606(4) -0.0417(3) 0.4795(3) 0.0466(11) Uani 1 1 d . . .
H34 H 1.3423 -0.0563 0.5148 0.056 Uiso 1 1 calc R A .
C35 C 1.1415(4) -0.0986(2) 0.4688(2) 0.0293(8) Uani 1 1 d . A .
C36 C 1.0234(4) -0.0759(3) 0.4146(3) 0.0404(10) Uani 1 1 d . . .
H36 H 0.9423 -0.1136 0.4056 0.048 Uiso 1 1 calc R A .
C37 C 1.0235(6) 0.0020(3) 0.3734(3) 0.0566(13) Uani 1 1 d . A .
H37 H 0.9423 0.0157 0.3365 0.068 Uiso 1 1 calc R . .
C38 C 1.1418(3) -0.1785(2) 0.5197(2) 0.0283(8) Uani 1 1 d . . .
C39 C 1.2187(4) -0.1637(3) 0.6094(3) 0.0421(10) Uani 1 1 d . A .
H39 H 1.2735 -0.1062 0.6346 0.051 Uiso 1 1 calc R . .
C40 C 1.2174(5) -0.2312(3) 0.6632(3) 0.0531(12) Uani 1 1 d . . .
H40 H 1.2740 -0.2202 0.7229 0.064 Uiso 1 1 calc R A .
C41 C 1.1326(5) -0.3142(3) 0.6284(3) 0.0542(12) Uani 1 1 d . A .
H41 H 1.1273 -0.3587 0.6652 0.065 Uiso 1 1 calc R . .
C42 C 1.0554(4) -0.3315(3) 0.5392(3) 0.0420(10) Uani 1 1 d . . .
H42 H 0.9991 -0.3886 0.5153 0.050 Uiso 1 1 calc R A .
C43 C 1.0597(3) -0.2650(2) 0.4833(2) 0.0276(8) Uani 1 1 d . A .
C44 C 0.9855(3) -0.2970(2) 0.3859(2) 0.0281(8) Uani 1 1 d . . .
C45 C 1.1401(4) -0.2548(3) 0.0962(2) 0.0323(9) Uani 1 1 d . . .
H45 H 1.1570 -0.3164 0.0830 0.039 Uiso 1 1 calc R . .
C46 C 1.0651(3) -0.1384(2) 0.1495(2) 0.0303(8) Uani 1 1 d . . .
H46 H 1.0206 -0.0997 0.1797 0.036 Uiso 1 1 calc R . .
C47 C 1.1723(4) -0.0151(3) 0.0855(3) 0.0423(10) Uani 1 1 d . . .
H47A H 1.2622 -0.0068 0.0801 0.051 Uiso 1 1 calc R . .
H47B H 1.1707 0.0312 0.1359 0.051 Uiso 1 1 calc R . .
C48 C 1.0711(4) 0.0020(3) -0.0006(3) 0.0530(13) Uani 1 1 d . . .
H48A H 1.0989 0.0635 -0.0122 0.064 Uiso 1 1 calc R . .
H48B H 1.0735 -0.0447 -0.0505 0.064 Uiso 1 1 calc R . .
N1 N 1.0595(3) -0.23070(19) 0.14525(19) 0.0255(6) Uani 1 1 d . . .
N2 N 1.1436(3) -0.1098(2) 0.1040(2) 0.0306(7) Uani 1 1 d . . .
N3 N 1.1922(3) -0.1841(2) 0.0689(2) 0.0366(8) Uani 1 1 d . . .
O1 O 0.3228(2) -0.47068(18) 0.7243(2) 0.0398(7) Uani 1 1 d . . .
O2 O 0.4615(2) -0.54648(18) 0.81852(17) 0.0337(6) Uani 1 1 d . . .
O3 O 0.9069(2) -0.58731(16) 0.78772(16) 0.0279(6) Uani 1 1 d . . .
O4 O 0.9846(2) -0.49695(17) 0.70470(16) 0.0281(6) Uani 1 1 d . . .
O5 O 0.8192(2) -0.20936(17) 0.19110(18) 0.0344(6) Uani 1 1 d . . .
O6 O 0.6059(2) -0.27721(16) 0.12714(17) 0.0304(6) Uani 1 1 d . . .
O7 O 0.6042(2) -0.3537(2) 0.53908(19) 0.0482(8) Uani 1 1 d . . .
O8 O 0.8017(2) 0.3335(2) 0.15331(16) 0.0358(6) Uani 1 1 d . . .
O9 O 0.8721(2) 0.41356(17) 0.06109(17) 0.0310(6) Uani 1 1 d . . .
O10 O 1.3205(2) 0.37658(18) 0.02788(16) 0.0317(6) Uani 1 1 d . . .
O11 O 1.4611(2) 0.30477(16) 0.12598(16) 0.0284(6) Uani 1 1 d . . .
O12 O 1.0361(2) -0.26816(17) 0.33008(16) 0.0325(6) Uani 1 1 d . A .
O13 O 0.8787(2) -0.35450(18) 0.36420(17) 0.0364(6) Uani 1 1 d . . .
O14 O 1.1676(3) 0.1360(2) 0.2676(2) 0.0513(8) Uani 1 1 d . . .
O15 O 0.5871(2) 0.43597(15) 0.01290(15) 0.0205(5) Uani 1 1 d D . .
H15O H 0.645(3) 0.439(3) -0.011(2) 0.031 Uiso 1 1 d D . .
O16 O 0.8073(2) -0.42048(15) 0.14856(15) 0.0199(5) Uani 1 1 d D . .
H16O H 0.833(3) -0.4591(18) 0.117(2) 0.030 Uiso 1 1 d D . .
O1W O 0.5948(2) 0.21958(19) -0.00299(18) 0.0365(6) Uani 1 1 d D . .
H1WA H 0.533(2) 0.229(3) -0.0502(16) 0.055 Uiso 1 1 d D . .
H1WB H 0.667(2) 0.207(3) -0.014(2) 0.055 Uiso 1 1 d 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
O1 Zn1 O4 128.03(9) . 1_455
O1 Zn1 O13 102.01(11) . 2_646
O4 Zn1 O13 97.43(11) 1_455 2_646
O1 Zn1 O16 112.90(10) . 2_646
O4 Zn1 O16 105.07(9) 1_455 2_646
O13 Zn1 O16 109.10(10) 2_646 2_646
O1 Zn1 Zn4 145.91(7) . 2_646
O4 Zn1 Zn4 85.71(6) 1_455 2_646
O13 Zn1 Zn4 74.41(7) 2_646 2_646
O16 Zn1 Zn4 42.76(6) 2_646 2_646
O11 Zn2 O8 126.73(9) 1_455 .
O11 Zn2 O15 113.03(9) 1_455 .
O8 Zn2 O15 114.45(9) . .
O11 Zn2 O1W 97.75(10) 1_455 .
O8 Zn2 O1W 94.33(11) . .
O15 Zn2 O1W 102.55(10) . .
O15 Zn3 O16 169.41(9) . 2_655
O15 Zn3 O6 94.48(9) . 2_655
O16 Zn3 O6 94.79(9) 2_655 2_655
O15 Zn3 O2 92.30(8) . 1_564
O16 Zn3 O2 93.23(8) 2_655 1_564
O6 Zn3 O2 87.39(10) 2_655 1_564
O15 Zn3 O10 88.66(8) . 1_455
O16 Zn3 O10 86.21(8) 2_655 1_455
O6 Zn3 O10 90.06(10) 2_655 1_455
O2 Zn3 O10 177.34(10) 1_564 1_455
O15 Zn3 O15 79.35(9) . 2_665
O16 Zn3 O15 91.28(8) 2_655 2_665
O6 Zn3 O15 173.75(8) 2_655 2_665
O2 Zn3 O15 93.75(9) 1_564 2_665
O10 Zn3 O15 88.86(9) 1_455 2_665
O12 Zn4 O16 122.17(9) . .
O12 Zn4 N1 103.35(11) . .
O16 Zn4 N1 133.91(11) . .
O12 Zn4 O5 92.17(11) . .
O16 Zn4 O5 95.69(9) . .
N1 Zn4 O5 88.94(10) . .
O12 Zn4 O3 85.62(10) . 2_746
O16 Zn4 O3 86.15(9) . 2_746
N1 Zn4 O3 90.83(9) . 2_746
O5 Zn4 O3 177.66(10) . 2_746
O12 Zn4 Zn1 80.09(7) . 2_646
O16 Zn4 Zn1 42.81(6) . 2_646
N1 Zn4 Zn1 164.18(8) . 2_646
O5 Zn4 Zn1 106.47(6) . 2_646
O3 Zn4 Zn1 73.92(5) 2_746 2_646
C2 C1 C6 120.8(3) . .
C2 C1 C7 119.3(3) . .
C6 C1 C7 119.8(3) . .
C1 C2 C3 119.9(3) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 119.6(3) . .
C4 C3 C8 120.5(3) . .
C2 C3 C8 119.9(3) . .
C3 C4 C5 120.5(3) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
O7 C5 C6 125.2(3) . .
O7 C5 C4 114.4(3) . .
C6 C5 C4 120.3(3) . .
C5 C6 C1 118.7(3) . .
C5 C6 H6 120.6 . .
C1 C6 H6 120.6 . .
O2 C7 O1 124.7(3) . .
O2 C7 C1 118.7(3) . .
O1 C7 C1 116.6(3) . .
O3 C8 O4 125.0(3) . .
O3 C8 C3 119.5(3) . .
O4 C8 C3 115.5(3) . .
O7 C9 C10 108.3(3) . .
O7 C9 H9A 110.0 . .
C10 C9 H9A 110.0 . .
O7 C9 H9B 110.0 . .
C10 C9 H9B 110.0 . .
H9A C9 H9B 108.4 . .
C15 C10 C11 117.9(3) . .
C15 C10 C9 120.3(3) . .
C11 C10 C9 121.8(3) . .
C12 C11 C10 120.6(3) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 122.0(3) . .
C11 C12 H12 119.0 . .
C13 C12 H12 119.0 . .
C12 C13 C14 116.8(3) . .
C12 C13 C16 121.2(3) . .
C14 C13 C16 121.9(3) . .
C15 C14 C13 121.3(3) . .
C15 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
C14 C15 C10 121.3(3) . .
C14 C15 H15 119.4 . .
C10 C15 H15 119.4 . .
C21 C16 C17 117.1(3) . .
C21 C16 C13 120.2(3) . .
C17 C16 C13 122.7(3) . .
C18 C17 C16 120.0(3) . .
C18 C17 C22 116.2(3) . .
C16 C17 C22 123.5(3) . .
C19 C18 C17 121.5(4) . .
C19 C18 H18 119.3 . .
C17 C18 H18 119.3 . .
C20 C19 C18 119.0(3) . .
C20 C19 H19 120.5 . .
C18 C19 H19 120.5 . .
C19 C20 C21 120.6(4) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C20 C21 C16 121.9(4) . .
C20 C21 H21 119.0 . .
C16 C21 H21 119.0 . .
O5 C22 O6 126.5(3) . .
O5 C22 C17 118.0(3) . .
O6 C22 C17 115.4(3) . .
C28 C23 C24 119.7(3) . .
C28 C23 C29 120.4(3) . .
C24 C23 C29 119.8(3) . .
C25 C24 C23 119.8(3) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C24 C25 C26 119.7(3) . .
C24 C25 C30 119.8(3) . .
C26 C25 C30 120.5(3) . .
C27 C26 C25 120.2(3) . .
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C28 C27 C26 120.3(3) . .
C28 C27 O14 122.6(3) . .
C26 C27 O14 117.1(3) . .
C27 C28 C23 120.2(3) . .
C27 C28 H28 119.9 . .
C23 C28 H28 119.9 . .
O9 C29 O8 124.3(3) . .
O9 C29 C23 119.6(3) . .
O8 C29 C23 116.1(3) . .
O10 C30 O11 125.8(3) . .
O10 C30 C25 117.8(3) . .
O11 C30 C25 116.4(3) . .
O14 C31 C32 109.0(5) . .
O14 C31 H31A 109.9 . .
C32 C31 H31A 109.9 . .
O14 C31 H31B 109.9 . .
C32 C31 H31B 109.9 . .
H31A C31 H31B 108.3 . .
O14 C31' C32 99.2(11) . .
O14 C31' H31C 111.9 . .
C32 C31' H31C 111.9 . .
O14 C31' H31D 111.9 . .
C32 C31' H31D 111.9 . .
H31C C31' H31D 109.6 . .
C33 C32 C37 117.8(4) . .
C33 C32 C31 116.3(8) . .
C37 C32 C31 125.7(8) . .
C33 C32 C31' 145.7(9) . .
C37 C32 C31' 96.4(9) . .
C31 C32 C31' 30.5(6) . .
C32 C33 C34 121.4(4) . .
C32 C33 H33 119.3 . .
C34 C33 H33 119.3 . .
C33 C34 C35 120.4(4) . .
C33 C34 H34 119.8 . .
C35 C34 H34 119.8 . .
C36 C35 C34 118.1(3) . .
C36 C35 C38 121.3(3) . .
C34 C35 C38 120.5(3) . .
C35 C36 C37 120.7(4) . .
C35 C36 H36 119.7 . .
C37 C36 H36 119.7 . .
C32 C37 C36 121.6(5) . .
C32 C37 H37 119.2 . .
C36 C37 H37 119.2 . .
C39 C38 C43 118.0(3) . .
C39 C38 C35 118.3(3) . .
C43 C38 C35 123.5(3) . .
C38 C39 C40 122.2(4) . .
C38 C39 H39 118.9 . .
C40 C39 H39 118.9 . .
C41 C40 C39 119.7(4) . .
C41 C40 H40 120.2 . .
C39 C40 H40 120.2 . .
C40 C41 C42 119.5(3) . .
C40 C41 H41 120.2 . .
C42 C41 H41 120.2 . .
C41 C42 C43 121.2(4) . .
C41 C42 H42 119.4 . .
C43 C42 H42 119.4 . .
C42 C43 C38 119.3(3) . .
C42 C43 C44 115.8(3) . .
C38 C43 C44 124.6(3) . .
O12 C44 O13 124.1(3) . .
O12 C44 C43 117.7(3) . .
O13 C44 C43 118.2(3) . .
N3 C45 N1 113.8(3) . .
N3 C45 H45 123.1 . .
N1 C45 H45 123.1 . .
N2 C46 N1 109.3(3) . .
N2 C46 H46 125.3 . .
N1 C46 H46 125.3 . .
N2 C47 C48 112.0(3) . .
N2 C47 H47A 109.2 . .
C48 C47 H47A 109.2 . .
N2 C47 H47B 109.2 . .
C48 C47 H47B 109.2 . .
H47A C47 H47B 107.9 . .
C48 C48 C47 115.0(5) 2_755 .
C48 C48 H48A 108.5 2_755 .
C47 C48 H48A 108.5 . .
C48 C48 H48B 108.5 2_755 .
C47 C48 H48B 108.5 . .
H48A C48 H48B 107.5 . .
C46 N1 C45 103.7(3) . .
C46 N1 Zn4 125.9(2) . .
C45 N1 Zn4 130.4(2) . .
C46 N2 N3 109.9(3) . .
C46 N2 C47 128.5(3) . .
N3 N2 C47 121.5(3) . .
C45 N3 N2 103.2(3) . .
C7 O1 Zn1 118.93(19) . .
C7 O2 Zn3 141.8(2) . 1_546
C8 O3 Zn4 125.0(2) . 2_746
C8 O4 Zn1 123.35(19) . 1_655
C22 O5 Zn4 137.2(2) . .
C22 O6 Zn3 134.8(2) . 2_655
C5 O7 C9 120.5(2) . .
C29 O8 Zn2 116.4(2) . .
C30 O10 Zn3 141.8(2) . 1_655
C30 O11 Zn2 121.50(19) . 1_655
C44 O12 Zn4 121.3(2) . .
C44 O13 Zn1 122.4(2) . 2_646
C27 O14 C31 117.5(4) . .
C27 O14 C31' 111.6(7) . .
C31 O14 C31' 33.9(7) . .
Zn2 O15 Zn3 112.47(9) . .
Zn2 O15 Zn3 118.86(11) . 2_665
Zn3 O15 Zn3 100.65(9) . 2_665
Zn2 O15 H15O 110(3) . .
Zn3 O15 H15O 114(3) . .
Zn3 O15 H15O 101(3) 2_665 .
Zn4 O16 Zn1 94.44(10) . 2_646
Zn4 O16 Zn3 126.88(11) . 2_655
Zn1 O16 Zn3 114.60(9) 2_646 2_655
Zn4 O16 H16O 109(2) . .
Zn1 O16 H16O 106(3) 2_646 .
Zn3 O16 H16O 105(3) 2_655 .
Zn2 O1W H1WA 103(3) . .
Zn2 O1W H1WB 116(3) . .
H1WA O1W H1WB 112.7(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.899(2) .
Zn1 O4 1.938(2) 1_455
Zn1 O13 1.982(3) 2_646
Zn1 O16 1.984(2) 2_646
Zn1 Zn4 2.9105(5) 2_646
Zn2 O11 1.925(2) 1_455
Zn2 O8 1.932(2) .
Zn2 O15 1.944(2) .
Zn2 O1W 2.042(3) .
Zn3 O15 2.064(2) .
Zn3 O16 2.070(2) 2_655
Zn3 O6 2.092(2) 2_655
Zn3 O2 2.094(2) 1_564
Zn3 O10 2.143(2) 1_455
Zn3 O15 2.160(2) 2_665
Zn4 O12 1.969(2) .
Zn4 O16 1.982(2) .
Zn4 N1 1.991(2) .
Zn4 O5 2.082(2) .
Zn4 O3 2.180(2) 2_746
Zn4 Zn1 2.9105(5) 2_646
C1 C2 1.377(4) .
C1 C6 1.391(4) .
C1 C7 1.494(4) .
C2 C3 1.384(4) .
C2 H2 0.9300 .
C3 C4 1.375(4) .
C3 C8 1.489(4) .
C4 C5 1.385(4) .
C4 H4 0.9300 .
C5 O7 1.363(4) .
C5 C6 1.381(4) .
C6 H6 0.9300 .
C7 O2 1.236(4) .
C7 O1 1.272(4) .
C8 O3 1.242(4) .
C8 O4 1.279(4) .
C9 O7 1.403(4) .
C9 C10 1.501(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C15 1.379(5) .
C10 C11 1.385(5) .
C11 C12 1.376(4) .
C11 H11 0.9300 .
C12 C13 1.383(5) .
C12 H12 0.9300 .
C13 C14 1.393(5) .
C13 C16 1.481(4) .
C14 C15 1.373(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C21 1.395(5) .
C16 C17 1.408(5) .
C17 C18 1.384(4) .
C17 C22 1.500(5) .
C18 C19 1.380(5) .
C18 H18 0.9300 .
C19 C20 1.368(6) .
C19 H19 0.9300 .
C20 C21 1.375(5) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 O5 1.242(4) .
C22 O6 1.252(4) .
C23 C28 1.389(4) .
C23 C24 1.393(4) .
C23 C29 1.495(4) .
C24 C25 1.381(4) .
C24 H24 0.9300 .
C25 C26 1.389(4) .
C25 C30 1.504(4) .
C26 C27 1.380(4) .
C26 H26 0.9300 .
C27 C28 1.367(5) .
C27 O14 1.382(4) .
C28 H28 0.9300 .
C29 O9 1.231(4) .
C29 O8 1.285(4) .
C30 O10 1.235(4) .
C30 O11 1.268(4) .
C31 O14 1.383(7) .
C31 C32 1.510(7) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31' O14 1.463(18) .
C31' C32 1.63(2) .
C31' H31C 0.9700 .
C31' H31D 0.9700 .
C32 C33 1.366(7) .
C32 C37 1.372(7) .
C33 C34 1.379(6) .
C33 H33 0.9300 .
C34 C35 1.385(5) .
C34 H34 0.9300 .
C35 C36 1.371(5) .
C35 C38 1.493(4) .
C36 C37 1.372(5) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C39 1.373(5) .
C38 C43 1.396(5) .
C39 C40 1.377(5) .
C39 H39 0.9300 .
C40 C41 1.367(6) .
C40 H40 0.9300 .
C41 C42 1.368(6) .
C41 H41 0.9300 .
C42 C43 1.395(5) .
C42 H42 0.9300 .
C43 C44 1.480(5) .
C44 O12 1.254(4) .
C44 O13 1.260(4) .
C45 N3 1.300(4) .
C45 N1 1.343(4) .
C45 H45 0.9300 .
C46 N2 1.319(4) .
C46 N1 1.321(4) .
C46 H46 0.9300 .
C47 N2 1.462(4) .
C47 C48 1.514(6) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C48 1.493(8) 2_755
C48 H48A 0.9700 .
C48 H48B 0.9700 .
N2 N3 1.349(4) .
O2 Zn3 2.094(2) 1_546
O3 Zn4 2.180(2) 2_746
O4 Zn1 1.938(2) 1_655
O6 Zn3 2.092(2) 2_655
O10 Zn3 2.143(2) 1_655
O11 Zn2 1.925(2) 1_655
O13 Zn1 1.982(3) 2_646
O15 Zn3 2.160(2) 2_665
O15 H15O 0.807(10) .
O16 Zn1 1.984(2) 2_646
O16 Zn3 2.070(2) 2_655
O16 H16O 0.812(10) .
O1W H1WA 0.861(10) .
O1W H1WB 0.859(10) .
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
O15 H15O O9 0.807(10) 2.40(3) 2.913(3) 122(3)
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_4
C6 C1 C2 C3 2.4(5) . .
C7 C1 C2 C3 -176.0(3) . .
C1 C2 C3 C4 -1.1(5) . .
C1 C2 C3 C8 179.1(3) . .
C2 C3 C4 C5 -0.9(5) . .
C8 C3 C4 C5 178.9(3) . .
C3 C4 C5 O7 -179.8(3) . .
C3 C4 C5 C6 1.7(6) . .
O7 C5 C6 C1 -178.8(4) . .
C4 C5 C6 C1 -0.4(5) . .
C2 C1 C6 C5 -1.7(5) . .
C7 C1 C6 C5 176.8(3) . .
C2 C1 C7 O2 2.2(5) . .
C6 C1 C7 O2 -176.2(3) . .
C2 C1 C7 O1 -178.6(3) . .
C6 C1 C7 O1 2.9(5) . .
C4 C3 C8 O3 -173.0(3) . .
C2 C3 C8 O3 6.8(5) . .
C4 C3 C8 O4 8.2(5) . .
C2 C3 C8 O4 -172.0(3) . .
O7 C9 C10 C15 -171.6(4) . .
O7 C9 C10 C11 7.8(5) . .
C15 C10 C11 C12 2.7(6) . .
C9 C10 C11 C12 -176.7(4) . .
C10 C11 C12 C13 -0.7(6) . .
C11 C12 C13 C14 -1.6(6) . .
C11 C12 C13 C16 175.9(4) . .
C12 C13 C14 C15 1.9(6) . .
C16 C13 C14 C15 -175.5(4) . .
C13 C14 C15 C10 0.1(6) . .
C11 C10 C15 C14 -2.4(6) . .
C9 C10 C15 C14 177.0(4) . .
C12 C13 C16 C21 -140.6(4) . .
C14 C13 C16 C21 36.8(5) . .
C12 C13 C16 C17 35.7(5) . .
C14 C13 C16 C17 -147.0(4) . .
C21 C16 C17 C18 0.8(5) . .
C13 C16 C17 C18 -175.6(3) . .
C21 C16 C17 C22 -172.4(3) . .
C13 C16 C17 C22 11.2(5) . .
C16 C17 C18 C19 -1.6(6) . .
C22 C17 C18 C19 172.1(4) . .
C17 C18 C19 C20 0.3(6) . .
C18 C19 C20 C21 1.8(6) . .
C19 C20 C21 C16 -2.6(6) . .
C17 C16 C21 C20 1.2(5) . .
C13 C16 C21 C20 177.7(3) . .
C18 C17 C22 O5 67.5(4) . .
C16 C17 C22 O5 -119.0(4) . .
C18 C17 C22 O6 -109.6(4) . .
C16 C17 C22 O6 63.9(4) . .
C28 C23 C24 C25 -1.0(5) . .
C29 C23 C24 C25 178.5(3) . .
C23 C24 C25 C26 -0.3(5) . .
C23 C24 C25 C30 -179.0(3) . .
C24 C25 C26 C27 2.3(5) . .
C30 C25 C26 C27 -178.9(3) . .
C25 C26 C27 C28 -3.1(6) . .
C25 C26 C27 O14 174.0(3) . .
C26 C27 C28 C23 1.8(6) . .
O14 C27 C28 C23 -175.1(4) . .
C24 C23 C28 C27 0.3(5) . .
C29 C23 C28 C27 -179.2(3) . .
C28 C23 C29 O9 -176.7(3) . .
C24 C23 C29 O9 3.8(5) . .
C28 C23 C29 O8 2.9(5) . .
C24 C23 C29 O8 -176.6(3) . .
C24 C25 C30 O10 -12.0(5) . .
C26 C25 C30 O10 169.2(3) . .
C24 C25 C30 O11 167.7(3) . .
C26 C25 C30 O11 -11.1(5) . .
O14 C31 C32 C33 92.5(11) . .
O14 C31 C32 C37 -92.6(11) . .
O14 C31 C32 C31' -74.9(15) . .
O14 C31' C32 C33 41(3) . .
O14 C31' C32 C37 -133.4(13) . .
O14 C31' C32 C31 61.0(12) . .
C37 C32 C33 C34 -1.4(7) . .
C31 C32 C33 C34 174.0(5) . .
C31' C32 C33 C34 -174.7(17) . .
C32 C33 C34 C35 -0.2(7) . .
C33 C34 C35 C36 1.4(6) . .
C33 C34 C35 C38 -174.8(4) . .
C34 C35 C36 C37 -1.0(6) . .
C38 C35 C36 C37 175.1(4) . .
C33 C32 C37 C36 1.8(7) . .
C31 C32 C37 C36 -173.1(5) . .
C31' C32 C37 C36 178.0(10) . .
C35 C36 C37 C32 -0.6(7) . .
C36 C35 C38 C39 -133.3(4) . .
C34 C35 C38 C39 42.7(5) . .
C36 C35 C38 C43 41.3(5) . .
C34 C35 C38 C43 -142.7(4) . .
C43 C38 C39 C40 0.4(6) . .
C35 C38 C39 C40 175.2(4) . .
C38 C39 C40 C41 -3.2(7) . .
C39 C40 C41 C42 3.6(7) . .
C40 C41 C42 C43 -1.3(7) . .
C41 C42 C43 C38 -1.5(6) . .
C41 C42 C43 C44 172.3(4) . .
C39 C38 C43 C42 2.0(5) . .
C35 C38 C43 C42 -172.6(4) . .
C39 C38 C43 C44 -171.3(3) . .
C35 C38 C43 C44 14.2(6) . .
C42 C43 C44 O12 -143.2(3) . .
C38 C43 C44 O12 30.2(5) . .
C42 C43 C44 O13 33.9(5) . .
C38 C43 C44 O13 -152.7(3) . .
N2 C47 C48 C48 62.9(7) . 2_755
N2 C46 N1 C45 0.8(4) . .
N2 C46 N1 Zn4 -177.9(2) . .
N3 C45 N1 C46 -1.2(4) . .
N3 C45 N1 Zn4 177.4(2) . .
O12 Zn4 N1 C46 -66.8(3) . .
O16 Zn4 N1 C46 122.0(3) . .
O5 Zn4 N1 C46 25.1(3) . .
O3 Zn4 N1 C46 -152.5(3) 2_746 .
Zn1 Zn4 N1 C46 -167.8(2) 2_646 .
O12 Zn4 N1 C45 114.8(3) . .
O16 Zn4 N1 C45 -56.3(4) . .
O5 Zn4 N1 C45 -153.2(3) . .
O3 Zn4 N1 C45 29.1(3) 2_746 .
Zn1 Zn4 N1 C45 13.9(6) 2_646 .
N1 C46 N2 N3 -0.2(4) . .
N1 C46 N2 C47 175.7(3) . .
C48 C47 N2 C46 -88.4(5) . .
C48 C47 N2 N3 87.1(4) . .
N1 C45 N3 N2 1.0(4) . .
C46 N2 N3 C45 -0.5(4) . .
C47 N2 N3 C45 -176.7(3) . .
O2 C7 O1 Zn1 -29.1(5) . .
C1 C7 O1 Zn1 151.8(2) . .
O4 Zn1 O1 C7 173.6(2) 1_455 .
O13 Zn1 O1 C7 -76.8(3) 2_646 .
O16 Zn1 O1 C7 40.1(3) 2_646 .
Zn4 Zn1 O1 C7 3.0(4) 2_646 .
O1 C7 O2 Zn3 -12.5(6) . 1_546
C1 C7 O2 Zn3 166.6(3) . 1_546
O4 C8 O3 Zn4 -27.5(5) . 2_746
C3 C8 O3 Zn4 153.8(2) . 2_746
O3 C8 O4 Zn1 2.9(5) . 1_655
C3 C8 O4 Zn1 -178.4(2) . 1_655
O6 C22 O5 Zn4 -8.6(6) . .
C17 C22 O5 Zn4 174.7(2) . .
O12 Zn4 O5 C22 -121.6(3) . .
O16 Zn4 O5 C22 1.0(3) . .
N1 Zn4 O5 C22 135.0(3) . .
O3 Zn4 O5 C22 -140.5(19) 2_746 .
Zn1 Zn4 O5 C22 -41.3(3) 2_646 .
O5 C22 O6 Zn3 -3.6(5) . 2_655
C17 C22 O6 Zn3 173.2(2) . 2_655
C6 C5 O7 C9 -9.6(6) . .
C4 C5 O7 C9 171.9(4) . .
C10 C9 O7 C5 -178.1(3) . .
O9 C29 O8 Zn2 27.3(5) . .
C23 C29 O8 Zn2 -152.3(2) . .
O11 Zn2 O8 C29 178.4(2) 1_455 .
O15 Zn2 O8 C29 -30.5(3) . .
O1W Zn2 O8 C29 75.4(3) . .
O11 C30 O10 Zn3 18.2(6) . 1_655
C25 C30 O10 Zn3 -162.1(3) . 1_655
O10 C30 O11 Zn2 1.0(5) . 1_655
C25 C30 O11 Zn2 -178.7(2) . 1_655
O13 C44 O12 Zn4 0.5(5) . .
C43 C44 O12 Zn4 177.4(2) . .
O16 Zn4 O12 C44 -14.5(3) . .
N1 Zn4 O12 C44 173.1(2) . .
O5 Zn4 O12 C44 83.6(3) . .
O3 Zn4 O12 C44 -97.1(3) 2_746 .
Zn1 Zn4 O12 C44 -22.7(2) 2_646 .
O12 C44 O13 Zn1 40.4(4) . 2_646
C43 C44 O13 Zn1 -136.5(3) . 2_646
C28 C27 O14 C31 -56.1(9) . .
C26 C27 O14 C31 126.9(9) . .
C28 C27 O14 C31' -19.2(13) . .
C26 C27 O14 C31' 163.8(13) . .
C32 C31 O14 C27 166.2(7) . .
C32 C31 O14 C31' 77.9(15) . .
C32 C31' O14 C27 -167.8(8) . .
C32 C31' O14 C31 -60.3(12) . .
O11 Zn2 O15 Zn3 -38.38(15) 1_455 .
O8 Zn2 O15 Zn3 166.52(11) . .
O1W Zn2 O15 Zn3 65.79(12) . .
O11 Zn2 O15 Zn3 78.77(13) 1_455 2_665
O8 Zn2 O15 Zn3 -76.33(14) . 2_665
O1W Zn2 O15 Zn3 -177.06(10) . 2_665
O16 Zn3 O15 Zn2 99.5(4) 2_655 .
O6 Zn3 O15 Zn2 -51.51(12) 2_655 .
O2 Zn3 O15 Zn2 -139.07(12) 1_564 .
O10 Zn3 O15 Zn2 38.44(12) 1_455 .
O15 Zn3 O15 Zn2 127.54(15) 2_665 .
O16 Zn3 O15 Zn3 -28.1(4) 2_655 2_665
O6 Zn3 O15 Zn3 -179.05(8) 2_655 2_665
O2 Zn3 O15 Zn3 93.39(10) 1_564 2_665
O10 Zn3 O15 Zn3 -89.10(9) 1_455 2_665
O15 Zn3 O15 Zn3 0.0 2_665 2_665
O12 Zn4 O16 Zn1 -11.99(14) . 2_646
N1 Zn4 O16 Zn1 157.82(11) . 2_646
O5 Zn4 O16 Zn1 -108.17(10) . 2_646
O3 Zn4 O16 Zn1 70.37(9) 2_746 2_646
O12 Zn4 O16 Zn3 113.47(14) . 2_655
N1 Zn4 O16 Zn3 -76.72(18) . 2_655
O5 Zn4 O16 Zn3 17.30(14) . 2_655
O3 Zn4 O16 Zn3 -164.16(14) 2_746 2_655
Zn1 Zn4 O16 Zn3 125.46(17) 2_646 2_655
