#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:34:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180511 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/80/7218040.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_7218040
loop_
_publ_author_name
'Li, Xiao-Tong'
'Li, Jing'
'Li, Meng'
'Liu, Ying-Ying'
'Song, Shu-Yan'
'Ma, Jian-Fang'
_publ_section_title
;
 An unusual lamellar framework constructed from a
 tetracarboxylatocalix[4]arene with highly efficient metal-ion exchange
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              9520
_journal_paper_doi               10.1039/C4CE01463D
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C60 H77 Zn2 O17, H2N(CH3)2, H2O'
_chemical_formula_sum            'C62 H87 N O18 Zn2'
_chemical_formula_weight         1265.07
_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                103.942(10)
_cell_angle_beta                 100.864(8)
_cell_angle_gamma                93.222(5)
_cell_formula_units_Z            2
_cell_length_a                   12.2409(6)
_cell_length_b                   13.5072(7)
_cell_length_c                   20.2897(14)
_cell_measurement_reflns_used    7917
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1832
_cell_measurement_theta_min      3.0674
_cell_volume                     3179.3(4)
_computing_cell_refinement
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_collection
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20133
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  0.9222
_exptl_absorpt_correction_T_min  0.7843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            pale-pink
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         11180
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0467
_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)+(0.0652P)²+2.2314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                8794
_reflns_number_total             11180
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4ce01463d2.cif
_cod_data_source_block           Compound-1
_cod_depositor_comments
'Adding full bibliography for 7218040--7218042.cif.'
_cod_original_cell_volume        3179.3(3)
_cod_database_code               7218040
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 1.09187(3) 0.93002(3) 0.472004(18) 0.03594(12) Uani 1 1 d . . .
Zn2 Zn 1.08794(3) 0.15491(3) 0.434699(18) 0.03373(12) Uani 1 1 d . . .
C1 C 0.4682(2) 0.4947(2) 0.34894(15) 0.0315(7) Uani 1 1 d . . .
C2 C 0.4559(3) 0.5937(2) 0.32613(16) 0.0352(7) Uani 1 1 d . . .
H2 H 0.4477 0.6470 0.3667 0.042 Uiso 1 1 calc R . .
C3 C 0.5606(3) 0.6277(2) 0.30396(16) 0.0329(7) Uani 1 1 d . . .
C4 C 0.6089(3) 0.7293(2) 0.32647(16) 0.0369(7) Uani 1 1 d . . .
C5 C 0.7071(3) 0.7574(2) 0.30814(16) 0.0386(7) Uani 1 1 d . . .
H5 H 0.7395 0.8250 0.3237 0.046 Uiso 1 1 calc R . .
C6 C 0.7567(3) 0.6844(2) 0.26658(16) 0.0360(7) Uani 1 1 d . . .
C7 C 0.7107(3) 0.5841(2) 0.24166(15) 0.0330(7) Uani 1 1 d . . .
C8 C 0.7620(3) 0.5027(2) 0.19412(16) 0.0331(7) Uani 1 1 d . . .
H8 H 0.8409 0.5279 0.2002 0.040 Uiso 1 1 calc R . .
C9 C 0.7600(2) 0.4017(2) 0.21529(15) 0.0299(6) Uani 1 1 d . . .
C10 C 0.8255(2) 0.3967(2) 0.27859(16) 0.0344(7) Uani 1 1 d . . .
C11 C 0.8268(3) 0.3058(2) 0.29830(15) 0.0352(7) Uani 1 1 d . . .
H11 H 0.8704 0.3029 0.3405 0.042 Uiso 1 1 calc R . .
C12 C 0.7631(2) 0.2195(2) 0.25480(15) 0.0290(6) Uani 1 1 d . . .
C13 C 0.6969(2) 0.2193(2) 0.19194(14) 0.0256(6) Uani 1 1 d . . .
C14 C 0.6284(2) 0.1208(2) 0.14817(14) 0.0279(6) Uani 1 1 d . . .
H14 H 0.6796 0.0674 0.1456 0.034 Uiso 1 1 calc R . .
C15 C 0.5388(2) 0.0891(2) 0.18453(14) 0.0279(6) Uani 1 1 d . . .
C16 C 0.5097(2) -0.0144(2) 0.17955(15) 0.0320(7) Uani 1 1 d . . .
C17 C 0.4298(3) -0.0433(2) 0.21310(16) 0.0356(7) Uani 1 1 d . . .
H17 H 0.4121 -0.1122 0.2105 0.043 Uiso 1 1 calc R . .
C18 C 0.3766(2) 0.0308(2) 0.25042(16) 0.0332(7) Uani 1 1 d . . .
C19 C 0.4025(2) 0.1339(2) 0.25688(15) 0.0300(6) Uani 1 1 d . . .
C20 C 0.3371(2) 0.2142(2) 0.29397(15) 0.0313(7) Uani 1 1 d . . .
H20 H 0.3069 0.1861 0.3279 0.038 Uiso 1 1 calc R . .
C21 C 0.4113(2) 0.3126(2) 0.33334(15) 0.0303(6) Uani 1 1 d . . .
C22 C 0.4906(3) 0.3145(2) 0.39267(16) 0.0337(7) Uani 1 1 d . . .
C23 C 0.5579(3) 0.4042(2) 0.42972(16) 0.0376(7) Uani 1 1 d . . .
H23 H 0.6108 0.4044 0.4692 0.045 Uiso 1 1 calc R . .
C24 C 0.5465(3) 0.4933(2) 0.40801(16) 0.0345(7) Uani 1 1 d . . .
C25 C 0.6123(3) 0.5582(2) 0.26175(15) 0.0332(7) Uani 1 1 d . . .
H25 H 0.5799 0.4905 0.2459 0.040 Uiso 1 1 calc R . .
C26 C 0.6970(2) 0.3125(2) 0.17403(15) 0.0292(6) Uani 1 1 d . . .
H26 H 0.6524 0.3150 0.1321 0.035 Uiso 1 1 calc R . .
C27 C 0.4842(2) 0.1602(2) 0.22340(14) 0.0290(6) Uani 1 1 d . . .
H27 H 0.5031 0.2294 0.2274 0.035 Uiso 1 1 calc R . .
C28 C 0.4041(2) 0.4032(2) 0.31332(15) 0.0316(7) Uani 1 1 d . . .
H28 H 0.3526 0.4027 0.2731 0.038 Uiso 1 1 calc R . .
C29 C 0.6064(3) 0.8959(3) 0.4008(2) 0.0553(10) Uani 1 1 d . . .
H29A H 0.5575 0.9341 0.4266 0.083 Uiso 1 1 calc R . .
H29B H 0.6239 0.9303 0.3673 0.083 Uiso 1 1 calc R . .
H29C H 0.6741 0.8908 0.4320 0.083 Uiso 1 1 calc R . .
C30 C 0.9539(3) 0.7071(3) 0.2949(2) 0.0511(9) Uani 1 1 d . . .
H30A H 1.0130 0.6927 0.2692 0.061 Uiso 1 1 calc R . .
H30B H 0.9403 0.6488 0.3135 0.061 Uiso 1 1 calc R . .
C31 C 0.9943(3) 0.8003(3) 0.35452(19) 0.0438(8) Uani 1 1 d . . .
C32 C 0.9566(5) 0.4828(4) 0.3830(2) 0.0883(17) Uani 1 1 d . . .
H32A H 0.9973 0.5491 0.4050 0.132 Uiso 1 1 calc R . .
H32B H 1.0084 0.4324 0.3758 0.132 Uiso 1 1 calc R . .
H32C H 0.9092 0.4656 0.4122 0.132 Uiso 1 1 calc R . .
C33 C 0.7385(3) 0.1252(3) 0.33717(17) 0.0434(8) Uani 1 1 d . . .
H33A H 0.6838 0.0671 0.3308 0.052 Uiso 1 1 calc R . .
H33B H 0.7050 0.1871 0.3542 0.052 Uiso 1 1 calc R . .
C34 C 0.8393(2) 0.1185(2) 0.39058(15) 0.0322(7) Uani 1 1 d . . .
C35 C 0.5377(4) -0.1887(3) 0.1339(2) 0.0588(10) Uani 1 1 d . . .
H35A H 0.5811 -0.2287 0.1047 0.088 Uiso 1 1 calc R . .
H35B H 0.4595 -0.2076 0.1139 0.088 Uiso 1 1 calc R . .
H35C H 0.5542 -0.2013 0.1791 0.088 Uiso 1 1 calc R . .
C36 C 0.3244(3) -0.0120(3) 0.34736(18) 0.0414(8) Uani 1 1 d . . .
H36A H 0.3890 0.0368 0.3719 0.050 Uiso 1 1 calc R . .
H36B H 0.3457 -0.0805 0.3455 0.050 Uiso 1 1 calc R . .
C37 C 0.2304(3) 0.0062(2) 0.38556(16) 0.0337(7) Uani 1 1 d . . .
C38 C 0.5580(4) 0.2234(3) 0.4777(2) 0.0642(11) Uani 1 1 d . . .
H38A H 0.5561 0.1545 0.4827 0.096 Uiso 1 1 calc R . .
H38B H 0.5243 0.2649 0.5122 0.096 Uiso 1 1 calc R . .
H38C H 0.6343 0.2509 0.4836 0.096 Uiso 1 1 calc R . .
C39 C 0.7047(3) 0.5857(3) 0.4934(2) 0.0485(9) Uani 1 1 d . . .
H39A H 0.7495 0.5323 0.4761 0.058 Uiso 1 1 calc R . .
H39B H 0.6824 0.5727 0.5343 0.058 Uiso 1 1 calc R . .
C40 C 0.7720(3) 0.6893(3) 0.51202(18) 0.0458(8) Uani 1 1 d . . .
C41 C 0.3513(3) 0.5861(3) 0.26971(19) 0.0459(8) Uani 1 1 d . B .
H41A H 0.3596 0.5361 0.2282 0.055 Uiso 1 1 calc R . .
H41B H 0.2876 0.5602 0.2850 0.055 Uiso 1 1 calc R . .
C42 C 0.3258(4) 0.6846(4) 0.2507(3) 0.0781(14) Uani 1 1 d DU . .
H42A H 0.3900 0.7144 0.2377 0.094 Uiso 1 1 calc R A 1
H42B H 0.3084 0.7335 0.2899 0.094 Uiso 1 1 calc R A 1
C43 C 0.2219(7) 0.6582(9) 0.1874(6) 0.076(3) Uani 0.545(9) 1 d PDU B 1
C44 C 0.1821(9) 0.7406(9) 0.1581(7) 0.121(5) Uani 0.545(9) 1 d PD B 1
C45 C 0.0743(9) 0.7052(13) 0.1035(6) 0.127(5) Uani 0.545(9) 1 d PD B 1
C43' C 0.2131(10) 0.6931(13) 0.2100(8) 0.096(6) Uiso 0.455(9) 1 d PD B 2
C44' C 0.2268(12) 0.6352(12) 0.1359(8) 0.100(5) Uiso 0.455(9) 1 d PD B 2
C45' C 0.1200(16) 0.638(2) 0.0841(11) 0.172(9) Uiso 0.455(9) 1 d PD B 2
C46 C 0.7080(3) 0.4911(2) 0.11796(16) 0.0385(7) Uani 1 1 d . . .
H46A H 0.7330 0.4315 0.0897 0.046 Uiso 1 1 calc R . .
H46B H 0.6275 0.4786 0.1121 0.046 Uiso 1 1 calc R . .
C47 C 0.7346(3) 0.5836(3) 0.09184(19) 0.0523(9) Uani 1 1 d . . .
H47A H 0.8147 0.5940 0.0953 0.063 Uiso 1 1 calc R . .
H47B H 0.7130 0.6438 0.1214 0.063 Uiso 1 1 calc R . .
C48 C 0.6758(4) 0.5728(3) 0.0175(2) 0.0664(12) Uani 1 1 d . . .
H48A H 0.6928 0.5095 -0.0112 0.080 Uiso 1 1 calc R . .
H48B H 0.5957 0.5673 0.0150 0.080 Uiso 1 1 calc R . .
C49 C 0.7067(5) 0.6601(4) -0.0124(3) 0.0916(17) Uani 1 1 d . . .
H49A H 0.7862 0.6638 -0.0120 0.110 Uiso 1 1 calc R . .
H49B H 0.6926 0.7240 0.0172 0.110 Uiso 1 1 calc R . .
C50 C 0.6430(6) 0.6497(6) -0.0858(3) 0.124(2) Uani 1 1 d . . .
C51 C 0.5771(3) 0.1199(3) 0.07366(16) 0.0396(8) Uani 1 1 d . . .
H51A H 0.5259 0.0579 0.0532 0.048 Uiso 1 1 calc R . .
H51B H 0.5333 0.1778 0.0744 0.048 Uiso 1 1 calc R . .
C52 C 0.6594(4) 0.1250(3) 0.02712(19) 0.0606(11) Uani 1 1 d . . .
H52A H 0.7088 0.1884 0.0461 0.073 Uiso 1 1 calc R . .
H52B H 0.6186 0.1266 -0.0184 0.073 Uiso 1 1 calc R . .
C53 C 0.7297(4) 0.0352(5) 0.0193(3) 0.0922(17) Uani 1 1 d U . .
H53A H 0.7832 0.0433 0.0625 0.111 Uiso 1 1 calc R . .
H53B H 0.6810 -0.0275 0.0116 0.111 Uiso 1 1 calc R . .
C54 C 0.7927(8) 0.0232(8) -0.0389(4) 0.180(4) Uani 1 1 d U . .
H54A H 0.7399 0.0124 -0.0828 0.216 Uiso 1 1 calc R . .
H54B H 0.8411 0.0858 -0.0322 0.216 Uiso 1 1 calc R . .
C55 C 0.8594(10) -0.0620(10) -0.0416(6) 0.233(6) Uani 1 1 d U . .
C56 C 0.2383(3) 0.2278(3) 0.23955(17) 0.0392(8) Uani 1 1 d . B .
H56A H 0.2037 0.1602 0.2125 0.047 Uiso 1 1 calc R . .
H56B H 0.2672 0.2614 0.2082 0.047 Uiso 1 1 calc R . .
C57 C 0.1471(3) 0.2890(3) 0.2669(2) 0.0584(10) Uani 1 1 d D . .
H57A H 0.1777 0.3590 0.2908 0.070 Uiso 1 1 calc R B 1
H57B H 0.1176 0.2581 0.2993 0.070 Uiso 1 1 calc R B 1
C58 C 0.0529(7) 0.2874(11) 0.2033(5) 0.090(4) Uani 0.545(9) 1 d PD B 1
C59 C 0.0756(9) 0.3616(12) 0.1673(6) 0.126(5) Uani 0.545(9) 1 d PDU B 1
C58' C 0.0919(8) 0.3549(7) 0.2207(5) 0.054(3) Uiso 0.455(9) 1 d PD B 2
C59' C 0.0152(9) 0.2798(8) 0.1545(5) 0.064(3) Uiso 0.455(9) 1 d PD B 2
C60 C -0.0184(6) 0.3476(7) 0.1023(3) 0.134(3) Uani 1 1 d DU . .
C61 C 0.8316(4) 0.9082(4) 0.1882(3) 0.0973(19) Uani 1 1 d . . .
H61A H 0.7697 0.8955 0.2090 0.146 Uiso 1 1 calc R . .
H61B H 0.8565 0.8441 0.1676 0.146 Uiso 1 1 calc R . .
H61C H 0.8084 0.9438 0.1532 0.146 Uiso 1 1 calc R . .
C62 C 1.0191(4) 0.9934(6) 0.2152(3) 0.110(2) Uani 1 1 d . . .
H62A H 1.0751 1.0350 0.2529 0.165 Uiso 1 1 calc R . .
H62B H 0.9996 1.0301 0.1804 0.165 Uiso 1 1 calc R . .
H62C H 1.0479 0.9309 0.1955 0.165 Uiso 1 1 calc R . .
O1 O 1.0583(2) 0.7864(2) 0.40652(14) 0.0556(7) Uani 1 1 d . . .
O2 O 0.9660(2) 0.88619(18) 0.35070(13) 0.0517(6) Uani 1 1 d . . .
O3 O 0.93332(17) 0.13484(18) 0.37751(11) 0.0395(5) Uani 1 1 d . . .
O4 O 0.81699(19) 0.0968(2) 0.44294(12) 0.0480(6) Uani 1 1 d . . .
O5 O 0.22831(19) -0.03926(19) 0.43194(12) 0.0457(6) Uani 1 1 d . . .
O6 O 0.16356(18) 0.06738(18) 0.36919(11) 0.0421(5) Uani 1 1 d . . .
O7 O 0.8671(2) 0.69709(19) 0.55105(15) 0.0584(7) Uani 1 1 d . . .
O8 O 0.7364(3) 0.7611(2) 0.49272(19) 0.0835(11) Uani 1 1 d . . .
O9 O 0.5530(2) 0.79650(17) 0.36632(13) 0.0477(6) Uani 1 1 d . . .
O10 O 0.8556(2) 0.71609(18) 0.24836(12) 0.0455(6) Uani 1 1 d . . .
O11 O 0.8895(2) 0.48484(18) 0.31749(12) 0.0489(6) Uani 1 1 d . . .
O12 O 0.76476(18) 0.12617(16) 0.27214(11) 0.0373(5) Uani 1 1 d . . .
O13 O 0.56448(19) -0.08386(16) 0.13959(13) 0.0452(6) Uani 1 1 d . . .
O14 O 0.29062(17) -0.00085(17) 0.27893(11) 0.0389(5) Uani 1 1 d . . .
O15 O 0.4979(2) 0.22314(17) 0.41040(12) 0.0455(6) Uani 1 1 d . . .
O16 O 0.60891(19) 0.58480(17) 0.44202(12) 0.0440(6) Uani 1 1 d . . .
O1W O 1.199(3) 0.630(4) 0.440(3) 0.73(4) Uani 0.545(9) 1 d P B 1
O1W' O 1.1065(9) 0.6641(8) 0.5125(5) 0.121(4) Uiso 0.455(9) 1 d P B 2
O17 O 1.06914(17) 0.08205(17) 0.50425(10) 0.0346(5) Uani 1 1 d D . .
H1A H 1.114(2) 0.109(3) 0.5409(13) 0.052 Uiso 1 1 d D . .
N1 N 0.9216(3) 0.9699(3) 0.24057(18) 0.0586(9) Uani 1 1 d D . .
H1B H 0.903(4) 1.027(2) 0.261(2) 0.088 Uiso 1 1 d D . .
H1C H 0.945(4) 0.944(4) 0.2756(18) 0.088 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'
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'
N N 0.0061 0.0033 '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
O4 Zn1 O1 101.81(11) 2_766 .
O4 Zn1 O17 102.77(10) 2_766 1_565
O1 Zn1 O17 154.52(10) . 1_565
O4 Zn1 O5 94.17(9) 2_766 1_665
O1 Zn1 O5 91.53(10) . 1_665
O17 Zn1 O5 93.30(9) 1_565 1_665
O4 Zn1 O17 99.37(9) 2_766 2_766
O1 Zn1 O17 90.20(10) . 2_766
O17 Zn1 O17 79.28(9) 1_565 2_766
O5 Zn1 O17 165.70(9) 1_665 2_766
O17 Zn2 O6 106.87(9) . 1_655
O17 Zn2 O7 128.09(11) . 2_766
O6 Zn2 O7 112.64(11) 1_655 2_766
O17 Zn2 O3 101.52(9) . .
O6 Zn2 O3 100.17(9) 1_655 .
O7 Zn2 O3 103.14(10) 2_766 .
O17 Zn2 O8 89.32(10) . 2_766
O6 Zn2 O8 91.94(12) 1_655 2_766
O7 Zn2 O8 57.80(10) 2_766 2_766
O3 Zn2 O8 160.52(10) . 2_766
O17 Zn2 C40 110.15(11) . 2_766
O6 Zn2 C40 102.99(11) 1_655 2_766
O7 Zn2 C40 29.64(11) 2_766 2_766
O3 Zn2 C40 132.72(11) . 2_766
O8 Zn2 C40 28.18(10) 2_766 2_766
C28 C1 C24 116.8(3) . .
C28 C1 C2 122.9(3) . .
C24 C1 C2 120.2(3) . .
C3 C2 C1 111.1(2) . .
C3 C2 C41 111.4(3) . .
C1 C2 C41 112.6(3) . .
C3 C2 H2 107.1 . .
C1 C2 H2 107.1 . .
C41 C2 H2 107.1 . .
C25 C3 C4 117.7(3) . .
C25 C3 C2 120.7(3) . .
C4 C3 C2 121.5(3) . .
O9 C4 C5 123.7(3) . .
O9 C4 C3 115.9(3) . .
C5 C4 C3 120.4(3) . .
C4 C5 C6 119.6(3) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C7 C6 C5 122.1(3) . .
C7 C6 O10 120.0(3) . .
C5 C6 O10 118.0(3) . .
C6 C7 C25 116.8(3) . .
C6 C7 C8 123.1(3) . .
C25 C7 C8 120.1(3) . .
C9 C8 C7 111.6(2) . .
C9 C8 C46 113.5(3) . .
C7 C8 C46 110.8(2) . .
C9 C8 H8 106.8 . .
C7 C8 H8 106.8 . .
C46 C8 H8 106.8 . .
C26 C9 C10 117.4(3) . .
C26 C9 C8 123.0(3) . .
C10 C9 C8 119.6(3) . .
O11 C10 C11 122.9(3) . .
O11 C10 C9 116.3(3) . .
C11 C10 C9 120.7(3) . .
C12 C11 C10 119.2(3) . .
C12 C11 H11 120.4 . .
C10 C11 H11 120.4 . .
C11 C12 C13 122.9(3) . .
C11 C12 O12 120.7(3) . .
C13 C12 O12 116.4(3) . .
C12 C13 C26 116.3(3) . .
C12 C13 C14 119.0(3) . .
C26 C13 C14 124.7(2) . .
C13 C14 C51 115.9(3) . .
C13 C14 C15 110.5(2) . .
C51 C14 C15 110.5(2) . .
C13 C14 H14 106.4 . .
C51 C14 H14 106.4 . .
C15 C14 H14 106.4 . .
C27 C15 C16 117.4(3) . .
C27 C15 C14 122.0(3) . .
C16 C15 C14 120.6(3) . .
O13 C16 C17 123.0(3) . .
O13 C16 C15 116.2(3) . .
C17 C16 C15 120.8(3) . .
C18 C17 C16 119.4(3) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C17 C18 C19 122.0(3) . .
C17 C18 O14 118.1(3) . .
C19 C18 O14 119.8(3) . .
C18 C19 C27 117.1(3) . .
C18 C19 C20 121.2(3) . .
C27 C19 C20 121.5(3) . .
C21 C20 C19 111.9(2) . .
C21 C20 C56 114.6(3) . .
C19 C20 C56 107.0(2) . .
C21 C20 H20 107.7 . .
C19 C20 H20 107.7 . .
C56 C20 H20 107.7 . .
C28 C21 C22 116.9(3) . .
C28 C21 C20 123.0(3) . .
C22 C21 C20 120.1(3) . .
O15 C22 C23 123.5(3) . .
O15 C22 C21 115.7(3) . .
C23 C22 C21 120.7(3) . .
C24 C23 C22 120.2(3) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
O16 C24 C23 123.6(3) . .
O16 C24 C1 115.5(3) . .
C23 C24 C1 120.9(3) . .
C3 C25 C7 123.3(3) . .
C3 C25 H25 118.3 . .
C7 C25 H25 118.3 . .
C9 C26 C13 123.5(3) . .
C9 C26 H26 118.3 . .
C13 C26 H26 118.3 . .
C15 C27 C19 123.3(3) . .
C15 C27 H27 118.3 . .
C19 C27 H27 118.3 . .
C21 C28 C1 124.5(3) . .
C21 C28 H28 117.8 . .
C1 C28 H28 117.8 . .
O9 C29 H29A 109.5 . .
O9 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O9 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O10 C30 C31 114.7(3) . .
O10 C30 H30A 108.6 . .
C31 C30 H30A 108.6 . .
O10 C30 H30B 108.6 . .
C31 C30 H30B 108.6 . .
H30A C30 H30B 107.6 . .
O2 C31 O1 122.8(3) . .
O2 C31 C30 120.8(4) . .
O1 C31 C30 116.4(3) . .
O11 C32 H32A 109.5 . .
O11 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
O11 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O12 C33 C34 112.7(3) . .
O12 C33 H33A 109.0 . .
C34 C33 H33A 109.0 . .
O12 C33 H33B 109.0 . .
C34 C33 H33B 109.0 . .
H33A C33 H33B 107.8 . .
O4 C34 O3 128.2(3) . .
O4 C34 C33 114.3(3) . .
O3 C34 C33 117.5(3) . .
O13 C35 H35A 109.5 . .
O13 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
O13 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O14 C36 C37 110.1(3) . .
O14 C36 H36A 109.6 . .
C37 C36 H36A 109.6 . .
O14 C36 H36B 109.6 . .
C37 C36 H36B 109.6 . .
H36A C36 H36B 108.2 . .
O5 C37 O6 126.2(3) . .
O5 C37 C36 116.5(3) . .
O6 C37 C36 117.3(3) . .
O15 C38 H38A 109.5 . .
O15 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
O15 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O16 C39 C40 108.7(3) . .
O16 C39 H39A 109.9 . .
C40 C39 H39A 109.9 . .
O16 C39 H39B 109.9 . .
C40 C39 H39B 109.9 . .
H39A C39 H39B 108.3 . .
O8 C40 O7 121.8(3) . .
O8 C40 C39 122.5(3) . .
O7 C40 C39 115.7(3) . .
O8 C40 Zn2 70.9(2) . 2_766
O7 C40 Zn2 50.89(17) . 2_766
C39 C40 Zn2 166.0(3) . 2_766
C42 C41 C2 115.6(3) . .
C42 C41 H41A 108.4 . .
C2 C41 H41A 108.4 . .
C42 C41 H41B 108.4 . .
C2 C41 H41B 108.4 . .
H41A C41 H41B 107.4 . .
C43' C42 C41 120.3(8) . .
C43' C42 C43 22.4(7) . .
C41 C42 C43 107.5(5) . .
C43' C42 H42A 116.7 . .
C41 C42 H42A 110.2 . .
C43 C42 H42A 110.2 . .
C43' C42 H42B 88.0 . .
C41 C42 H42B 110.2 . .
C43 C42 H42B 110.2 . .
H42A C42 H42B 108.5 . .
C44 C43 C42 118.3(8) . .
C43 C44 C45 111.8(10) . .
C42 C43' C44' 99.3(10) . .
C45' C44' C43' 108.3(13) . .
C47 C46 C8 113.7(3) . .
C47 C46 H46A 108.8 . .
C8 C46 H46A 108.8 . .
C47 C46 H46B 108.8 . .
C8 C46 H46B 108.8 . .
H46A C46 H46B 107.7 . .
C46 C47 C48 113.0(3) . .
C46 C47 H47A 109.0 . .
C48 C47 H47A 109.0 . .
C46 C47 H47B 109.0 . .
C48 C47 H47B 109.0 . .
H47A C47 H47B 107.8 . .
C49 C48 C47 114.7(4) . .
C49 C48 H48A 108.6 . .
C47 C48 H48A 108.6 . .
C49 C48 H48B 108.6 . .
C47 C48 H48B 108.6 . .
H48A C48 H48B 107.6 . .
C48 C49 C50 113.6(5) . .
C48 C49 H49A 108.9 . .
C50 C49 H49A 108.9 . .
C48 C49 H49B 108.9 . .
C50 C49 H49B 108.9 . .
H49A C49 H49B 107.7 . .
C52 C51 C14 115.5(3) . .
C52 C51 H51A 108.4 . .
C14 C51 H51A 108.4 . .
C52 C51 H51B 108.4 . .
C14 C51 H51B 108.4 . .
H51A C51 H51B 107.5 . .
C51 C52 C53 113.3(4) . .
C51 C52 H52A 108.9 . .
C53 C52 H52A 108.9 . .
C51 C52 H52B 108.9 . .
C53 C52 H52B 108.9 . .
H52A C52 H52B 107.7 . .
C54 C53 C52 115.0(6) . .
C54 C53 H53A 108.5 . .
C52 C53 H53A 108.5 . .
C54 C53 H53B 108.5 . .
C52 C53 H53B 108.5 . .
H53A C53 H53B 107.5 . .
C55 C54 C53 111.4(9) . .
C55 C54 H54A 109.3 . .
C53 C54 H54A 109.3 . .
C55 C54 H54B 109.3 . .
C53 C54 H54B 109.3 . .
H54A C54 H54B 108.0 . .
C20 C56 C57 116.5(3) . .
C20 C56 H56A 108.2 . .
C57 C56 H56A 108.2 . .
C20 C56 H56B 108.2 . .
C57 C56 H56B 108.2 . .
H56A C56 H56B 107.3 . .
C56 C57 C58' 115.1(5) . .
C56 C57 C58 107.4(4) . .
C58' C57 C58 36.0(5) . .
C56 C57 H57A 110.2 . .
C58' C57 H57A 74.8 . .
C58 C57 H57A 110.2 . .
C56 C57 H57B 110.2 . .
C58' C57 H57B 129.9 . .
C58 C57 H57B 110.2 . .
H57A C57 H57B 108.5 . .
C59 C58 C57 113.6(9) . .
C58 C59 C60 109.2(10) . .
C57 C58' C59' 107.4(7) . .
C60 C59' C58' 105.3(7) . .
C59 C60 C59' 46.8(6) . .
N1 C61 H61A 109.5 . .
N1 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
N1 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
N1 C62 H62A 109.5 . .
N1 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
N1 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C31 O1 Zn1 102.9(2) . .
C34 O3 Zn2 132.8(2) . .
C34 O4 Zn1 134.3(2) . 2_766
C37 O5 Zn1 126.4(2) . 1_445
C37 O6 Zn2 123.8(2) . 1_455
C40 O7 Zn2 99.5(2) . 2_766
C40 O8 Zn2 80.9(2) . 2_766
C4 O9 C29 118.8(3) . .
C6 O10 C30 113.6(3) . .
C10 O11 C32 117.8(3) . .
C12 O12 C33 116.2(2) . .
C16 O13 C35 117.7(3) . .
C18 O14 C36 114.9(2) . .
C22 O15 C38 118.8(3) . .
C24 O16 C39 118.9(3) . .
Zn2 O17 Zn1 111.52(10) . 1_545
Zn2 O17 Zn1 117.39(10) . 2_766
Zn1 O17 Zn1 100.72(9) 1_545 2_766
Zn2 O17 H1A 109(3) . .
Zn1 O17 H1A 110(3) 1_545 .
Zn1 O17 H1A 108(3) 2_766 .
C62 N1 C61 114.3(4) . .
C62 N1 H1B 107(4) . .
C61 N1 H1B 113(3) . .
C62 N1 H1C 106(3) . .
C61 N1 H1C 115(4) . .
H1B N1 H1C 101(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.994(2) 2_766
Zn1 O1 2.039(3) .
Zn1 O17 2.051(2) 1_565
Zn1 O5 2.054(2) 1_665
Zn1 O17 2.122(2) 2_766
Zn2 O17 1.944(2) .
Zn2 O6 1.962(2) 1_655
Zn2 O7 1.980(3) 2_766
Zn2 O3 1.991(2) .
Zn2 O8 2.410(3) 2_766
Zn2 C40 2.517(4) 2_766
C1 C28 1.382(4) .
C1 C24 1.391(4) .
C1 C2 1.524(4) .
C2 C3 1.518(4) .
C2 C41 1.528(5) .
C2 H2 0.9800 .
C3 C25 1.378(4) .
C3 C4 1.395(4) .
C4 O9 1.368(4) .
C4 C5 1.382(5) .
C5 C6 1.383(4) .
C5 H5 0.9300 .
C6 C7 1.372(4) .
C6 O10 1.404(4) .
C7 C25 1.395(4) .
C7 C8 1.527(4) .
C8 C9 1.526(4) .
C8 C46 1.529(4) .
C8 H8 0.9800 .
C9 C26 1.382(4) .
C9 C10 1.398(4) .
C10 O11 1.365(4) .
C10 C11 1.380(4) .
C11 C12 1.374(4) .
C11 H11 0.9300 .
C12 C13 1.375(4) .
C12 O12 1.388(4) .
C13 C26 1.392(4) .
C13 C14 1.512(4) .
C14 C51 1.521(4) .
C14 C15 1.528(4) .
C14 H14 0.9800 .
C15 C27 1.377(4) .
C15 C16 1.398(4) .
C16 O13 1.377(3) .
C16 C17 1.381(4) .
C17 C18 1.376(4) .
C17 H17 0.9300 .
C18 C19 1.380(4) .
C18 O14 1.387(4) .
C19 C27 1.386(4) .
C19 C20 1.521(4) .
C20 C21 1.520(4) .
C20 C56 1.528(4) .
C20 H20 0.9800 .
C21 C28 1.381(4) .
C21 C22 1.391(4) .
C22 O15 1.369(4) .
C22 C23 1.389(4) .
C23 C24 1.383(4) .
C23 H23 0.9300 .
C24 O16 1.368(4) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 O9 1.413(4) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 O10 1.414(4) .
C30 C31 1.505(5) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 O2 1.245(4) .
C31 O1 1.249(4) .
C32 O11 1.432(5) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 O12 1.419(4) .
C33 C34 1.504(4) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 O4 1.241(4) .
C34 O3 1.248(4) .
C35 O13 1.408(4) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 O14 1.419(4) .
C36 C37 1.504(4) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 O5 1.245(4) .
C37 O6 1.252(4) .
C38 O15 1.423(4) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 O16 1.412(4) .
C39 C40 1.510(5) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 O8 1.204(4) .
C40 O7 1.262(4) .
C40 Zn2 2.517(4) 2_766
C41 C42 1.505(5) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43' 1.494(9) .
C42 C43 1.584(8) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.448(14) .
C44 C45 1.523(8) .
C43' C44' 1.56(2) .
C44' C45' 1.524(10) .
C46 C47 1.512(5) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.513(5) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.510(6) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.515(8) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C51 C52 1.515(5) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.521(7) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.510(8) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C55 1.444(13) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C56 C57 1.534(5) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 C58' 1.536(8) .
C57 C58 1.555(8) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 C59 1.419(18) .
C59 C60 1.544(8) .
C58' C59' 1.574(16) .
C59' C60 1.573(8) .
C61 N1 1.437(6) .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C62 N1 1.435(6) .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
O4 Zn1 1.994(2) 2_766
O5 Zn1 2.054(2) 1_445
O6 Zn2 1.962(2) 1_455
O7 Zn2 1.980(3) 2_766
O8 Zn2 2.410(3) 2_766
O17 Zn1 2.051(2) 1_545
O17 Zn1 2.122(2) 2_766
O17 H1A 0.826(19) .
N1 H1B 0.851(19) .
N1 H1C 0.872(19) .
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
O17 H1A O2 0.826(19) 2.56(4) 2.987(3) 113(3) 2_766
N1 H1B O12 0.851(19) 2.22(3) 2.969(4) 146(4) 1_565
N1 H1C O2 0.872(19) 1.86(2) 2.720(4) 169(5) .
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
C28 C1 C2 C3 -114.2(3) . .
C24 C1 C2 C3 65.9(4) . .
C28 C1 C2 C41 11.6(4) . .
C24 C1 C2 C41 -168.4(3) . .
C1 C2 C3 C25 44.8(4) . .
C41 C2 C3 C25 -81.6(4) . .
C1 C2 C3 C4 -133.9(3) . .
C41 C2 C3 C4 99.7(3) . .
C25 C3 C4 O9 177.9(3) . .
C2 C3 C4 O9 -3.4(4) . .
C25 C3 C4 C5 -1.7(5) . .
C2 C3 C4 C5 177.0(3) . .
O9 C4 C5 C6 -178.9(3) . .
C3 C4 C5 C6 0.7(5) . .
C4 C5 C6 C7 1.1(5) . .
C4 C5 C6 O10 179.2(3) . .
C5 C6 C7 C25 -1.7(5) . .
O10 C6 C7 C25 -179.8(3) . .
C5 C6 C7 C8 178.3(3) . .
O10 C6 C7 C8 0.2(5) . .
C6 C7 C8 C9 137.1(3) . .
C25 C7 C8 C9 -42.9(4) . .
C6 C7 C8 C46 -95.4(4) . .
C25 C7 C8 C46 84.6(3) . .
C7 C8 C9 C26 114.2(3) . .
C46 C8 C9 C26 -11.8(4) . .
C7 C8 C9 C10 -66.8(4) . .
C46 C8 C9 C10 167.2(3) . .
C26 C9 C10 O11 178.1(3) . .
C8 C9 C10 O11 -0.9(4) . .
C26 C9 C10 C11 0.3(4) . .
C8 C9 C10 C11 -178.7(3) . .
O11 C10 C11 C12 -177.5(3) . .
C9 C10 C11 C12 0.2(5) . .
C10 C11 C12 C13 -0.2(5) . .
C10 C11 C12 O12 178.3(3) . .
C11 C12 C13 C26 -0.2(4) . .
O12 C12 C13 C26 -178.8(2) . .
C11 C12 C13 C14 -179.1(3) . .
O12 C12 C13 C14 2.3(4) . .
C12 C13 C14 C51 -167.6(3) . .
C26 C13 C14 C51 13.6(4) . .
C12 C13 C14 C15 65.7(3) . .
C26 C13 C14 C15 -113.1(3) . .
C13 C14 C15 C27 36.0(4) . .
C51 C14 C15 C27 -93.6(3) . .
C13 C14 C15 C16 -143.7(3) . .
C51 C14 C15 C16 86.7(3) . .
C27 C15 C16 O13 179.2(3) . .
C14 C15 C16 O13 -1.1(4) . .
C27 C15 C16 C17 -0.6(4) . .
C14 C15 C16 C17 179.1(3) . .
O13 C16 C17 C18 -178.2(3) . .
C15 C16 C17 C18 1.6(5) . .
C16 C17 C18 C19 -1.6(5) . .
C16 C17 C18 O14 174.9(3) . .
C17 C18 C19 C27 0.6(5) . .
O14 C18 C19 C27 -175.9(3) . .
C17 C18 C19 C20 175.6(3) . .
O14 C18 C19 C20 -0.9(4) . .
C18 C19 C20 C21 145.0(3) . .
C27 C19 C20 C21 -40.3(4) . .
C18 C19 C20 C56 -88.7(3) . .
C27 C19 C20 C56 86.0(3) . .
C19 C20 C21 C28 110.1(3) . .
C56 C20 C21 C28 -11.9(4) . .
C19 C20 C21 C22 -70.3(3) . .
C56 C20 C21 C22 167.7(3) . .
C28 C21 C22 O15 -178.4(3) . .
C20 C21 C22 O15 1.9(4) . .
C28 C21 C22 C23 0.5(4) . .
C20 C21 C22 C23 -179.1(3) . .
O15 C22 C23 C24 179.1(3) . .
C21 C22 C23 C24 0.2(5) . .
C22 C23 C24 O16 179.4(3) . .
C22 C23 C24 C1 -0.2(5) . .
C28 C1 C24 O16 179.8(3) . .
C2 C1 C24 O16 -0.3(4) . .
C28 C1 C24 C23 -0.6(4) . .
C2 C1 C24 C23 179.4(3) . .
C4 C3 C25 C7 1.1(5) . .
C2 C3 C25 C7 -177.7(3) . .
C6 C7 C25 C3 0.6(5) . .
C8 C7 C25 C3 -179.4(3) . .
C10 C9 C26 C13 -0.8(4) . .
C8 C9 C26 C13 178.2(3) . .
C12 C13 C26 C9 0.8(4) . .
C14 C13 C26 C9 179.6(3) . .
C16 C15 C27 C19 -0.4(4) . .
C14 C15 C27 C19 179.9(3) . .
C18 C19 C27 C15 0.4(4) . .
C20 C19 C27 C15 -174.5(3) . .
C22 C21 C28 C1 -1.4(4) . .
C20 C21 C28 C1 178.2(3) . .
C24 C1 C28 C21 1.4(4) . .
C2 C1 C28 C21 -178.5(3) . .
O10 C30 C31 O2 -21.7(5) . .
O10 C30 C31 O1 159.4(3) . .
O12 C33 C34 O4 -166.3(3) . .
O12 C33 C34 O3 13.7(4) . .
O14 C36 C37 O5 151.5(3) . .
O14 C36 C37 O6 -30.3(4) . .
O16 C39 C40 O8 10.6(5) . .
O16 C39 C40 O7 -171.5(3) . .
O16 C39 C40 Zn2 173.5(9) . 2_766
C3 C2 C41 C42 -61.6(4) . .
C1 C2 C41 C42 172.8(3) . .
C2 C41 C42 C43' -164.8(8) . .
C2 C41 C42 C43 175.0(6) . .
C43' C42 C43 C44 53(2) . .
C41 C42 C43 C44 -178.7(10) . .
C42 C43 C44 C45 -173.5(10) . .
C41 C42 C43' C44' -78.6(12) . .
C43 C42 C43' C44' -19(2) . .
C42 C43' C44' C45' -177.7(14) . .
C9 C8 C46 C47 -165.5(3) . .
C7 C8 C46 C47 68.0(4) . .
C8 C46 C47 C48 -177.1(3) . .
C46 C47 C48 C49 -175.7(4) . .
C47 C48 C49 C50 -177.5(5) . .
C13 C14 C51 C52 67.2(4) . .
C15 C14 C51 C52 -166.1(3) . .
C14 C51 C52 C53 60.7(5) . .
C51 C52 C53 C54 166.2(6) . .
C52 C53 C54 C55 178.5(8) . .
C21 C20 C56 C57 -67.1(4) . .
C19 C20 C56 C57 168.3(3) . .
C20 C56 C57 C58' 145.3(5) . .
C20 C56 C57 C58 -176.8(6) . .
C56 C57 C58 C59 -81.8(10) . .
C58' C57 C58 C59 27.0(10) . .
C57 C58 C59 C60 175.6(7) . .
C56 C57 C58' C59' 72.1(8) . .
C58 C57 C58' C59' -13.3(7) . .
C57 C58' C59' C60 -168.2(6) . .
C58 C59 C60 C59' -12.5(7) . .
C58' C59' C60 C59 18.1(8) . .
O2 C31 O1 Zn1 0.7(4) . .
C30 C31 O1 Zn1 179.5(2) . .
O4 Zn1 O1 C31 175.4(2) 2_766 .
O17 Zn1 O1 C31 10.9(4) 1_565 .
O5 Zn1 O1 C31 -90.0(2) 1_665 .
O17 Zn1 O1 C31 75.8(2) 2_766 .
O4 C34 O3 Zn2 -10.2(5) . .
C33 C34 O3 Zn2 169.8(2) . .
O17 Zn2 O3 C34 25.5(3) . .
O6 Zn2 O3 C34 135.3(3) 1_655 .
O7 Zn2 O3 C34 -108.4(3) 2_766 .
O8 Zn2 O3 C34 -97.1(4) 2_766 .
C40 Zn2 O3 C34 -106.3(3) 2_766 .
O3 C34 O4 Zn1 -3.6(6) . 2_766
C33 C34 O4 Zn1 176.3(2) . 2_766
O6 C37 O5 Zn1 22.9(5) . 1_445
C36 C37 O5 Zn1 -159.1(2) . 1_445
O5 C37 O6 Zn2 30.1(5) . 1_455
C36 C37 O6 Zn2 -147.9(2) . 1_455
O8 C40 O7 Zn2 2.5(5) . 2_766
C39 C40 O7 Zn2 -175.4(3) . 2_766
O7 C40 O8 Zn2 -2.1(4) . 2_766
C39 C40 O8 Zn2 175.7(4) . 2_766
C5 C4 O9 C29 -11.3(5) . .
C3 C4 O9 C29 169.1(3) . .
C7 C6 O10 C30 -90.3(3) . .
C5 C6 O10 C30 91.5(4) . .
C31 C30 O10 C6 -89.5(4) . .
C11 C10 O11 C32 -3.0(5) . .
C9 C10 O11 C32 179.3(4) . .
C11 C12 O12 C33 55.5(4) . .
C13 C12 O12 C33 -125.9(3) . .
C34 C33 O12 C12 -106.9(3) . .
C17 C16 O13 C35 -0.7(5) . .
C15 C16 O13 C35 179.5(3) . .
C17 C18 O14 C36 90.7(3) . .
C19 C18 O14 C36 -92.6(3) . .
C37 C36 O14 C18 151.7(3) . .
C23 C22 O15 C38 14.9(5) . .
C21 C22 O15 C38 -166.2(3) . .
C23 C24 O16 C39 13.2(5) . .
C1 C24 O16 C39 -167.2(3) . .
C40 C39 O16 C24 168.0(3) . .
O6 Zn2 O17 Zn1 -15.79(13) 1_655 1_545
O7 Zn2 O17 Zn1 -154.27(11) 2_766 1_545
O3 Zn2 O17 Zn1 88.70(11) . 1_545
O8 Zn2 O17 Zn1 -107.61(12) 2_766 1_545
C40 Zn2 O17 Zn1 -126.98(12) 2_766 1_545
O6 Zn2 O17 Zn1 -131.22(11) 1_655 2_766
O7 Zn2 O17 Zn1 90.30(14) 2_766 2_766
O3 Zn2 O17 Zn1 -26.74(13) . 2_766
O8 Zn2 O17 Zn1 136.96(13) 2_766 2_766
C40 Zn2 O17 Zn1 117.59(13) 2_766 2_766
