#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:10:33 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179560 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/29/4502911.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_4502911
loop_
_publ_author_name
'Yang, Jin-Xia'
'Zhang, Xin'
'Cheng, Jian-Kai'
'Zhang, Jian'
'Yao, Yuan-Gen'
_publ_section_title
;
 pH Influence on the Structural Variations of 4,4′-Oxydiphthalate
 Coordination Polymers
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              333
_journal_paper_doi               10.1021/cg201143f
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         '2(C68 H52 N6 O20 Zn4), C12 H12 N2, 7(O)'
_chemical_formula_sum            'C148 H116 N14 O47 Zn8'
_chemical_formula_weight         3365.67
_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                112.895(3)
_cell_angle_beta                 96.840(2)
_cell_angle_gamma                101.840(2)
_cell_formula_units_Z            1
_cell_length_a                   13.8606(4)
_cell_length_b                   16.9142(5)
_cell_length_c                   18.1588(5)
_cell_measurement_reflns_used    13324
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7447
_cell_measurement_theta_min      2.4574
_cell_volume                     3743.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27355
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1718.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.390
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         13158
_refine_ls_number_restraints     263
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0604
_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)+(0.1343P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1960
_reflns_number_gt                9099
_reflns_number_total             13158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201143f_si_002.cif
_cod_data_source_block           Compound-2
_cod_original_cell_volume        3743.76(19)
_cod_database_code               4502911
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
Zn1 Zn 1.83887(5) 0.65338(4) 0.14821(4) 0.0269(2) Uani 1 1 d .
Zn2 Zn 1.82146(5) 0.14901(4) 0.15318(4) 0.0266(2) Uani 1 1 d .
Zn3 Zn 2.85881(5) 1.07231(5) 0.40150(4) 0.0344(2) Uani 1 1 d .
Zn4 Zn 1.85004(5) 0.58633(5) 0.39635(4) 0.0324(2) Uani 1 1 d .
C1 C 2.1182(4) 0.6429(4) 0.3297(3) 0.0284(12) Uani 1 1 d .
C2 C 2.1057(4) 0.6268(4) 0.2472(3) 0.0256(12) Uani 1 1 d .
C3 C 2.1892(4) 0.6261(4) 0.2103(4) 0.0322(13) Uani 1 1 d .
H3A H 2.1809 0.6145 0.1551 0.039 Uiso 1 1 calc R
C4 C 2.2828(4) 0.6426(4) 0.2563(4) 0.0398(15) Uani 1 1 d .
C5 C 2.2979(5) 0.6598(5) 0.3375(4) 0.057(2) Uani 1 1 d .
H5A H 2.3625 0.6721 0.3678 0.068 Uiso 1 1 calc R
C6 C 2.2159(5) 0.6586(5) 0.3737(4) 0.0500(19) Uani 1 1 d .
H6A H 2.2255 0.6685 0.4285 0.060 Uiso 1 1 calc R
C7 C 2.0324(4) 0.6353(4) 0.3707(3) 0.0296(13) Uani 1 1 d .
C8 C 2.0063(4) 0.6138(4) 0.1944(4) 0.0291(13) Uani 1 1 d .
C9 C 2.6291(4) 0.8395(4) 0.2998(4) 0.0365(15) Uani 1 1 d .
C10 C 2.6267(4) 0.7519(4) 0.2586(3) 0.0277(12) Uani 1 1 d .
C11 C 2.5371(4) 0.6849(4) 0.2329(3) 0.0328(14) Uani 1 1 d .
H11A H 2.5368 0.6257 0.2049 0.039 Uiso 1 1 calc R
C12 C 2.4488(4) 0.7056(4) 0.2484(4) 0.0391(15) Uani 1 1 d .
C13 C 2.4488(5) 0.7934(5) 0.2907(5) 0.0539(19) Uani 1 1 d .
H13A H 2.3891 0.8076 0.3015 0.065 Uiso 1 1 calc R
C14 C 2.5380(5) 0.8596(4) 0.3165(4) 0.0487(18) Uani 1 1 d .
H14A H 2.5384 0.9187 0.3455 0.058 Uiso 1 1 calc R
C15 C 2.7264(5) 0.9124(4) 0.3315(4) 0.0417(16) Uani 1 1 d .
C16 C 2.7183(4) 0.7223(4) 0.2348(3) 0.0301(13) Uani 1 1 d .
C17 C 1.6136(4) 0.3575(4) 0.2811(4) 0.0328(14) Uani 1 1 d .
C18 C 1.6094(4) 0.2692(4) 0.2531(3) 0.0267(12) Uani 1 1 d .
C19 C 1.5165(4) 0.2043(4) 0.2256(4) 0.0355(14) Uani 1 1 d .
H19A H 1.5145 0.1443 0.2064 0.043 Uiso 1 1 calc R
C20 C 1.4288(4) 0.2290(5) 0.2270(4) 0.0450(17) Uani 1 1 d .
C21 C 1.4311(5) 0.3180(5) 0.2547(5) 0.055(2) Uani 1 1 d .
H21A H 1.3712 0.3348 0.2553 0.067 Uiso 1 1 calc R
C22 C 1.5227(5) 0.3817(4) 0.2814(4) 0.0479(17) Uani 1 1 d .
H22A H 1.5243 0.4416 0.3000 0.058 Uiso 1 1 calc R
C23 C 1.7113(5) 0.4283(4) 0.3191(4) 0.0451(10) Uani 1 1 d U
C24 C 1.7013(4) 0.2340(4) 0.2431(4) 0.0311(13) Uani 1 1 d .
C25 C 1.1175(4) 0.1417(4) 0.3275(3) 0.0301(13) Uani 1 1 d .
C26 C 1.0929(4) 0.1262(4) 0.2452(3) 0.0263(12) Uani 1 1 d .
C27 C 1.1691(4) 0.1343(4) 0.2024(4) 0.0305(13) Uani 1 1 d .
H27A H 1.1521 0.1219 0.1472 0.037 Uiso 1 1 calc R
C28 C 1.2693(4) 0.1605(4) 0.2419(4) 0.0394(16) Uani 1 1 d .
C29 C 1.2959(4) 0.1786(5) 0.3233(4) 0.0504(18) Uani 1 1 d .
H29A H 1.3637 0.1979 0.3500 0.060 Uiso 1 1 calc R
C30 C 1.2205(4) 0.1676(5) 0.3652(4) 0.0442(16) Uani 1 1 d .
H30A H 1.2386 0.1778 0.4198 0.053 Uiso 1 1 calc R
C31 C 1.0396(4) 0.1247(4) 0.3734(4) 0.0315(13) Uani 1 1 d .
C32 C 0.9882(4) 0.1074(4) 0.1982(4) 0.0305(13) Uani 1 1 d .
C33 C 1.8253(6) 0.7211(5) 0.0182(4) 0.0491(18) Uani 1 1 d .
H33A H 1.7915 0.7575 0.0517 0.059 Uiso 1 1 calc R
C34 C 1.8320(7) 0.7232(5) -0.0556(4) 0.057(2) Uani 1 1 d .
H34A H 1.8023 0.7603 -0.0715 0.069 Uiso 1 1 calc R
C35 C 1.8826(5) 0.6709(4) -0.1066(4) 0.0421(16) Uani 1 1 d .
C36 C 1.9245(5) 0.6183(5) -0.0794(4) 0.0455(17) Uani 1 1 d .
H36A H 1.9597 0.5822 -0.1116 0.055 Uiso 1 1 calc R
C37 C 1.9153(5) 0.6182(5) -0.0044(4) 0.0434(16) Uani 1 1 d .
H37A H 1.9448 0.5817 0.0126 0.052 Uiso 1 1 calc R
C38 C 1.7947(8) 0.5852(7) -0.4554(5) 0.0829(14) Uani 1 1 d U
H38A H 1.7326 0.5822 -0.4838 0.099 Uiso 1 1 calc R
C39 C 1.8006(8) 0.5861(7) -0.3774(5) 0.0858(13) Uani 1 1 d U
H39A H 1.7430 0.5835 -0.3559 0.103 Uiso 1 1 calc R
C40 C 1.8857(8) 0.5906(7) -0.3346(5) 0.0821(13) Uani 1 1 d U
C41 C 1.9666(8) 0.5971(6) -0.3670(5) 0.0815(13) Uani 1 1 d U
H41A H 2.0294 0.6024 -0.3379 0.098 Uiso 1 1 calc R
C42 C 1.9568(7) 0.5958(6) -0.4445(5) 0.0778(13) Uani 1 1 d U
H42A H 2.0147 0.6004 -0.4655 0.093 Uiso 1 1 calc R
C43 C 1.8922(8) 0.6717(6) -0.1878(5) 0.0741(16) Uani 1 1 d U
H43A H 1.8388 0.6938 -0.2053 0.089 Uiso 1 1 calc R
H43B H 1.9560 0.7137 -0.1801 0.089 Uiso 1 1 calc R
C44 C 1.8877(8) 0.5869(6) -0.2528(5) 0.0819(14) Uani 1 1 d U
H44A H 1.8275 0.5428 -0.2572 0.098 Uiso 1 1 calc R
H44B H 1.9459 0.5678 -0.2390 0.098 Uiso 1 1 calc R
C45 C 1.7404(7) 0.4768(5) 0.1377(5) 0.0759(11) Uani 1 1 d U
H45A H 1.7858 0.4986 0.1876 0.091 Uiso 1 1 calc R
C46 C 1.6752(7) 0.3924(6) 0.1078(5) 0.0794(11) Uani 1 1 d U
H46A H 1.6764 0.3599 0.1389 0.095 Uiso 1 1 calc R
C47 C 1.6112(8) 0.3566(6) 0.0360(6) 0.0843(10) Uani 1 1 d DU
C48 C 1.6154(7) 0.4105(6) -0.0083(6) 0.0844(11) Uani 1 1 d U
H48A H 1.5749 0.3884 -0.0605 0.101 Uiso 1 1 calc R
C49 C 1.6793(7) 0.4946(6) 0.0268(5) 0.0804(11) Uani 1 1 d U
H49A H 1.6790 0.5299 -0.0018 0.096 Uiso 1 1 calc R
C50 C 1.2728(7) 0.0254(5) -0.1481(5) 0.0748(11) Uani 1 1 d U
H50A H 1.2243 0.0033 -0.1965 0.090 Uiso 1 1 calc R
C51 C 1.3344(7) 0.1112(6) -0.1192(5) 0.0787(11) Uani 1 1 d U
H51A H 1.3293 0.1442 -0.1495 0.094 Uiso 1 1 calc R
C52 C 1.4012(7) 0.1469(6) -0.0480(6) 0.0834(10) Uani 1 1 d DU
C53 C 1.4026(7) 0.0921(6) -0.0036(6) 0.0829(11) Uani 1 1 d U
H53A H 1.4442 0.1148 0.0482 0.100 Uiso 1 1 calc R
C54 C 1.3426(7) 0.0076(6) -0.0387(5) 0.0788(11) Uani 1 1 d U
H54A H 1.3461 -0.0283 -0.0111 0.095 Uiso 1 1 calc R
C55 C 1.5566(7) 0.2512(6) -0.0110(6) 0.0869(11) Uani 1 1 d DU
H55A H 1.5603 0.2273 -0.0683 0.104 Uiso 1 1 calc R
H55B H 1.5846 0.2180 0.0150 0.104 Uiso 1 1 calc R
C56 C 1.4568(7) 0.2516(5) -0.0015(6) 0.0867(11) Uani 1 1 d DU
H56A H 1.4290 0.2849 -0.0274 0.104 Uiso 1 1 calc R
H56B H 1.4533 0.2756 0.0558 0.104 Uiso 1 1 calc R
C57 C 1.8157(6) 0.2173(5) 0.0254(4) 0.0510(19) Uani 1 1 d .
H57A H 1.7841 0.2553 0.0599 0.061 Uiso 1 1 calc R
C58 C 1.8237(7) 0.2215(5) -0.0472(5) 0.059(2) Uani 1 1 d .
H58A H 1.7969 0.2610 -0.0616 0.070 Uiso 1 1 calc R
C59 C 1.8718(6) 0.1666(4) -0.0998(4) 0.0445(17) Uani 1 1 d .
C60 C 1.9110(6) 0.1113(5) -0.0742(4) 0.055(2) Uani 1 1 d .
H60A H 1.9463 0.0752 -0.1061 0.066 Uiso 1 1 calc R
C61 C 1.8977(5) 0.1095(5) 0.0001(4) 0.0470(17) Uani 1 1 d .
H61A H 1.9226 0.0701 0.0157 0.056 Uiso 1 1 calc R
C62 C 1.7817(6) 0.0667(6) -0.4594(5) 0.063(2) Uani 1 1 d .
H62A H 1.7215 0.0571 -0.4944 0.076 Uiso 1 1 calc R
C63 C 1.7802(7) 0.0683(6) -0.3834(5) 0.073(3) Uani 1 1 d .
H63A H 1.7189 0.0595 -0.3677 0.087 Uiso 1 1 calc R
C64 C 1.8676(8) 0.0827(5) -0.3302(5) 0.065(2) Uani 1 1 d .
C65 C 1.9569(7) 0.0989(5) -0.3550(4) 0.059(2) Uani 1 1 d .
H65A H 2.0183 0.1110 -0.3202 0.070 Uiso 1 1 calc R
C66 C 1.9546(6) 0.0970(5) -0.4311(4) 0.0469(17) Uani 1 1 d .
H66A H 2.0155 0.1090 -0.4466 0.056 Uiso 1 1 calc R
C67 C 1.8803(8) 0.1671(5) -0.1814(4) 0.072(3) Uani 1 1 d .
H67A H 1.8296 0.1929 -0.1971 0.087 Uiso 1 1 calc R
H67B H 1.9461 0.2055 -0.1753 0.087 Uiso 1 1 calc R
C68 C 1.8682(9) 0.0803(6) -0.2470(5) 0.085(3) Uani 1 1 d .
H68A H 1.8052 0.0401 -0.2502 0.103 Uiso 1 1 calc R
H68B H 1.9228 0.0567 -0.2342 0.103 Uiso 1 1 calc R
C69 C 1.5530(8) 1.2563(7) 0.4624(6) 0.0858(15) Uani 1 1 d U
H69A H 1.5925 1.2234 0.4325 0.103 Uiso 1 1 calc R
C70 C 1.5630(8) 1.3417(7) 0.4679(5) 0.0879(14) Uani 1 1 d U
H70A H 1.6093 1.3654 0.4437 0.105 Uiso 1 1 calc R
C71 C 1.5015(8) 1.3925(7) 0.5111(6) 0.0889(14) Uani 1 1 d U
C72 C 1.4382(7) 1.3534(7) 0.5486(5) 0.0858(14) Uani 1 1 d U
H72A H 1.3977 1.3843 0.5790 0.103 Uiso 1 1 calc R
C73 C 1.4357(8) 1.2695(7) 0.5406(6) 0.0840(14) Uani 1 1 d U
H73A H 1.3929 1.2459 0.5671 0.101 Uiso 1 1 calc R
C74 C 1.4963(9) 1.4815(7) 0.5193(6) 0.0958(17) Uani 1 1 d DU
H74A H 1.4310 1.4842 0.5327 0.115 Uiso 1 1 calc R
H74B H 1.5455 1.5214 0.5698 0.115 Uiso 1 1 calc R
N1 N 1.8663(4) 0.6678(3) 0.0440(3) 0.0331(11) Uani 1 1 d .
N2 N 1.8714(6) 0.5885(5) -0.4904(4) 0.0713(13) Uani 1 1 d U
N3 N 1.7411(6) 0.5282(4) 0.0984(4) 0.0751(11) Uani 1 1 d U
N4 N 1.2789(5) -0.0265(4) -0.1109(4) 0.0736(11) Uani 1 1 d U
N5 N 1.8508(4) 0.1617(3) 0.0494(3) 0.0338(11) Uani 1 1 d .
N6 N 1.8695(4) 0.0788(4) -0.4839(3) 0.0427(13) Uani 1 1 d .
N7 N 1.4901(6) 1.2176(6) 0.4975(4) 0.0838(14) Uani 1 1 d U
O1 O 1.9484(3) 0.5801(3) 0.3266(2) 0.0345(10) Uani 1 1 d .
O1W O 2.8213(4) 1.1874(3) 0.4235(3) 0.0479(12) Uani 1 1 d D
H1WA H 2.8632 1.2299 0.4648 0.072 Uiso 1 1 d R
H1WB H 2.8070 1.2121 0.3924 0.072 Uiso 1 1 d RD
O2W O 1.8119(3) 0.7013(3) 0.4224(3) 0.0413(10) Uani 1 1 d D
H2WA H 1.7921 0.7057 0.3783 0.062 Uiso 1 1 d R
H2WB H 1.8520 0.7480 0.4612 0.062 Uiso 1 1 d RD
O2 O 2.0447(3) 0.6787(3) 0.4449(3) 0.0525(13) Uani 1 1 d .
O3 O 1.9653(3) 0.6765(3) 0.2205(2) 0.0324(9) Uani 1 1 d .
O3W O 1.5692(8) 1.0538(6) 0.2928(6) 0.166(4) Uani 1 1 d .
O4 O 1.9739(3) 0.5474(3) 0.1290(3) 0.0528(12) Uani 1 1 d .
O4W O 1.4898(9) 1.0406(7) 0.4533(8) 0.213(6) Uani 1 1 d .
O5 O 2.7213(3) 0.9916(3) 0.3438(3) 0.0455(11) Uani 1 1 d .
O5W O 1.1047(16) 0.6083(11) -0.1987(11) 0.139(7) Uani 0.50 1 d P
O6 O 2.8068(3) 0.8959(3) 0.3447(3) 0.0659(16) Uani 1 1 d .
O6W O 1.899(2) 0.8866(15) 0.1873(13) 0.203(11) Uani 0.50 1 d P
O7 O 2.7580(3) 0.6822(3) 0.2689(3) 0.0453(11) Uani 1 1 d .
O7W O 1.4009(14) 0.9622(11) 0.1508(13) 0.196(10) Uani 0.50 1 d P
O8 O 2.7447(3) 0.7309(3) 0.1734(3) 0.0382(10) Uani 1 1 d .
O9 O 2.3618(3) 0.6360(3) 0.2158(3) 0.0593(15) Uani 1 1 d .
O10 O 1.7108(3) 0.5090(3) 0.3410(3) 0.0449(9) Uani 1 1 d U
O11 O 1.7909(3) 0.4082(3) 0.3302(3) 0.0584(12) Uani 1 1 d U
O12 O 1.7364(3) 0.2313(3) 0.1819(3) 0.0386(10) Uani 1 1 d .
O13 O 1.7280(4) 0.1986(4) 0.2871(3) 0.0613(14) Uani 1 1 d .
O14 O 0.9540(3) 0.0712(3) 0.3306(2) 0.0401(11) Uani 1 1 d .
O15 O 1.0586(4) 0.1600(3) 0.4482(3) 0.0559(14) Uani 1 1 d .
O16 O 0.9449(3) 0.1692(3) 0.2265(3) 0.0354(10) Uani 1 1 d .
O17 O 0.9537(3) 0.0396(3) 0.1344(3) 0.0476(12) Uani 1 1 d .
O18 O 1.3381(3) 0.1628(3) 0.1933(3) 0.0634(16) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Zn1 O8 124.19(17) . 1_455
O3 Zn1 N3 118.9(2) . .
O8 Zn1 N3 102.0(3) 1_455 .
O3 Zn1 N1 109.67(18) . .
O8 Zn1 N1 96.54(18) 1_455 .
N3 Zn1 N1 101.3(2) . .
O3 Zn1 C16 108.72(18) . 1_455
O8 Zn1 C16 28.78(17) 1_455 1_455
N3 Zn1 C16 92.7(3) . 1_455
N1 Zn1 C16 125.26(19) . 1_455
O16 Zn2 O12 121.42(18) 1_655 .
O16 Zn2 N4 116.3(2) 1_655 2_855
O12 Zn2 N4 103.5(3) . 2_855
O16 Zn2 N5 110.58(19) 1_655 .
O12 Zn2 N5 97.69(18) . .
N4 Zn2 N5 104.7(2) 2_855 .
O14 Zn3 O5 114.42(18) 1_765 .
O14 Zn3 O1W 103.68(18) 1_765 .
O5 Zn3 O1W 96.25(19) . .
O14 Zn3 N6 134.1(2) 1_765 1_666
O5 Zn3 N6 102.7(2) . 1_666
O1W Zn3 N6 97.8(2) . 1_666
O1 Zn4 O10 116.14(18) . .
O1 Zn4 O2W 108.60(17) . .
O10 Zn4 O2W 94.66(18) . .
O1 Zn4 N2 127.1(2) . 1_556
O10 Zn4 N2 104.7(3) . 1_556
O2W Zn4 N2 99.6(2) . 1_556
C2 C1 C6 118.0(5) . .
C2 C1 C7 123.3(5) . .
C6 C1 C7 118.4(5) . .
C1 C2 C3 120.2(5) . .
C1 C2 C8 123.4(5) . .
C3 C2 C8 116.4(5) . .
C4 C3 C2 119.3(6) . .
C4 C3 H3A 120.4 . .
C2 C3 H3A 120.4 . .
C5 C4 C3 122.0(5) . .
C5 C4 O9 120.9(6) . .
C3 C4 O9 117.0(6) . .
C4 C5 C6 119.0(6) . .
C4 C5 H5A 120.5 . .
C6 C5 H5A 120.5 . .
C5 C6 C1 121.5(6) . .
C5 C6 H6A 119.3 . .
C1 C6 H6A 119.3 . .
O2 C7 O1 122.2(5) . .
O2 C7 C1 120.3(5) . .
O1 C7 C1 117.4(5) . .
O4 C8 O3 125.1(5) . .
O4 C8 C2 119.2(5) . .
O3 C8 C2 115.5(5) . .
C10 C9 C14 118.1(5) . .
C10 C9 C15 121.4(5) . .
C14 C9 C15 120.4(6) . .
C9 C10 C11 121.0(5) . .
C9 C10 C16 123.0(5) . .
C11 C10 C16 116.0(5) . .
C12 C11 C10 120.3(5) . .
C12 C11 H11A 119.9 . .
C10 C11 H11A 119.9 . .
C11 C12 O9 116.9(5) . .
C11 C12 C13 120.2(5) . .
O9 C12 C13 122.8(5) . .
C14 C13 C12 119.2(6) . .
C14 C13 H13A 120.4 . .
C12 C13 H13A 120.4 . .
C13 C14 C9 121.3(6) . .
C13 C14 H14A 119.4 . .
C9 C14 H14A 119.4 . .
O6 C15 O5 122.2(6) . .
O6 C15 C9 120.4(6) . .
O5 C15 C9 117.5(6) . .
O7 C16 O8 122.1(5) . .
O7 C16 C10 120.4(5) . .
O8 C16 C10 117.0(5) . .
O7 C16 Zn1 72.8(3) . 1_655
O8 C16 Zn1 49.7(3) . 1_655
C10 C16 Zn1 161.6(4) . 1_655
C18 C17 C22 118.6(5) . .
C18 C17 C23 121.6(5) . .
C22 C17 C23 119.5(6) . .
C17 C18 C19 120.6(5) . .
C17 C18 C24 123.7(5) . .
C19 C18 C24 115.5(5) . .
C20 C19 C18 120.1(6) . .
C20 C19 H19A 120.0 . .
C18 C19 H19A 120.0 . .
C19 C20 C21 120.4(6) . .
C19 C20 O18 118.4(6) . .
C21 C20 O18 120.9(6) . .
C22 C21 C20 119.4(6) . .
C22 C21 H21A 120.3 . .
C20 C21 H21A 120.3 . .
C21 C22 C17 121.0(6) . .
C21 C22 H22A 119.5 . .
C17 C22 H22A 119.5 . .
O11 C23 O10 121.2(6) . .
O11 C23 C17 120.1(6) . .
O10 C23 C17 118.7(6) . .
O13 C24 O12 123.8(6) . .
O13 C24 C18 119.2(5) . .
O12 C24 C18 116.2(5) . .
C26 C25 C30 117.6(5) . .
C26 C25 C31 122.6(5) . .
C30 C25 C31 119.7(5) . .
C27 C26 C25 120.3(5) . .
C27 C26 C32 114.9(5) . .
C25 C26 C32 124.6(5) . .
C28 C27 C26 120.2(6) . .
C28 C27 H27A 119.9 . .
C26 C27 H27A 119.9 . .
C29 C28 C27 120.8(5) . .
C29 C28 O18 123.6(6) . .
C27 C28 O18 115.5(6) . .
C28 C29 C30 119.1(6) . .
C28 C29 H29A 120.4 . .
C30 C29 H29A 120.4 . .
C29 C30 C25 121.8(6) . .
C29 C30 H30A 119.1 . .
C25 C30 H30A 119.1 . .
O15 C31 O14 122.6(5) . .
O15 C31 C25 120.8(5) . .
O14 C31 C25 116.6(5) . .
O17 C32 O16 125.2(5) . .
O17 C32 C26 119.4(5) . .
O16 C32 C26 115.1(5) . .
N1 C33 C34 122.1(6) . .
N1 C33 H33A 118.9 . .
C34 C33 H33A 118.9 . .
C33 C34 C35 120.6(6) . .
C33 C34 H34A 119.7 . .
C35 C34 H34A 119.7 . .
C36 C35 C34 116.6(6) . .
C36 C35 C43 121.1(6) . .
C34 C35 C43 122.2(6) . .
C35 C36 C37 120.6(6) . .
C35 C36 H36A 119.7 . .
C37 C36 H36A 119.7 . .
N1 C37 C36 122.5(6) . .
N1 C37 H37A 118.8 . .
C36 C37 H37A 118.8 . .
N2 C38 C39 123.7(9) . .
N2 C38 H38A 118.1 . .
C39 C38 H38A 118.1 . .
C40 C39 C38 121.0(9) . .
C40 C39 H39A 119.5 . .
C38 C39 H39A 119.5 . .
C39 C40 C41 117.1(8) . .
C39 C40 C44 119.3(9) . .
C41 C40 C44 123.6(9) . .
C40 C41 C42 119.7(9) . .
C40 C41 H41A 120.1 . .
C42 C41 H41A 120.1 . .
N2 C42 C41 124.7(9) . .
N2 C42 H42A 117.7 . .
C41 C42 H42A 117.7 . .
C44 C43 C35 115.8(7) . .
C44 C43 H43A 108.3 . .
C35 C43 H43A 108.3 . .
C44 C43 H43B 108.3 . .
C35 C43 H43B 108.3 . .
H43A C43 H43B 107.4 . .
C43 C44 C40 112.8(8) . .
C43 C44 H44A 109.0 . .
C40 C44 H44A 109.0 . .
C43 C44 H44B 109.0 . .
C40 C44 H44B 109.0 . .
H44A C44 H44B 107.8 . .
N3 C45 C46 122.9(8) . .
N3 C45 H45A 118.6 . .
C46 C45 H45A 118.6 . .
C47 C46 C45 121.5(8) . .
C47 C46 H46A 119.3 . .
C45 C46 H46A 119.3 . .
C46 C47 C48 115.6(7) . .
C46 C47 C55 122.2(8) . .
C48 C47 C55 119.7(8) . .
C49 C48 C47 119.4(8) . .
C49 C48 H48A 120.3 . .
C47 C48 H48A 120.3 . .
N3 C49 C48 123.3(8) . .
N3 C49 H49A 118.4 . .
C48 C49 H49A 118.4 . .
N4 C50 C51 123.4(8) . .
N4 C50 H50A 118.3 . .
C51 C50 H50A 118.3 . .
C52 C51 C50 120.1(8) . .
C52 C51 H51A 120.0 . .
C50 C51 H51A 120.0 . .
C51 C52 C53 116.5(7) . .
C51 C52 C56 122.4(8) . .
C53 C52 C56 119.2(8) . .
C54 C53 C52 118.9(8) . .
C54 C53 H53A 120.5 . .
C52 C53 H53A 120.5 . .
N4 C54 C53 122.7(8) . .
N4 C54 H54A 118.6 . .
C53 C54 H54A 118.6 . .
C56 C55 C47 99.6(8) . .
C56 C55 H55A 111.9 . .
C47 C55 H55A 111.9 . .
C56 C55 H55B 111.9 . .
C47 C55 H55B 111.9 . .
H55A C55 H55B 109.6 . .
C55 C56 C52 100.3(8) . .
C55 C56 H56A 111.7 . .
C52 C56 H56A 111.7 . .
C55 C56 H56B 111.7 . .
C52 C56 H56B 111.7 . .
H56A C56 H56B 109.5 . .
N5 C57 C58 123.3(6) . .
N5 C57 H57A 118.3 . .
C58 C57 H57A 118.3 . .
C57 C58 C59 119.9(7) . .
C57 C58 H58A 120.0 . .
C59 C58 H58A 120.0 . .
C60 C59 C58 116.9(6) . .
C60 C59 C67 121.1(7) . .
C58 C59 C67 122.0(7) . .
C59 C60 C61 119.7(6) . .
C59 C60 H60A 120.2 . .
C61 C60 H60A 120.2 . .
N5 C61 C60 122.7(6) . .
N5 C61 H61A 118.6 . .
C60 C61 H61A 118.6 . .
N6 C62 C63 120.7(8) . .
N6 C62 H62A 119.7 . .
C63 C62 H62A 119.7 . .
C64 C63 C62 121.1(8) . .
C64 C63 H63A 119.5 . .
C62 C63 H63A 119.5 . .
C63 C64 C65 117.3(7) . .
C63 C64 C68 122.4(9) . .
C65 C64 C68 120.3(9) . .
C66 C65 C64 119.5(8) . .
C66 C65 H65A 120.2 . .
C64 C65 H65A 120.2 . .
N6 C66 C65 123.0(7) . .
N6 C66 H66A 118.5 . .
C65 C66 H66A 118.5 . .
C68 C67 C59 114.8(6) . .
C68 C67 H67A 108.6 . .
C59 C67 H67A 108.6 . .
C68 C67 H67B 108.6 . .
C59 C67 H67B 108.6 . .
H67A C67 H67B 107.5 . .
C67 C68 C64 113.0(7) . .
C67 C68 H68A 109.0 . .
C64 C68 H68A 109.0 . .
C67 C68 H68B 109.0 . .
C64 C68 H68B 109.0 . .
H68A C68 H68B 107.8 . .
N7 C69 C70 124.5(10) . .
N7 C69 H69A 117.7 . .
C70 C69 H69A 117.7 . .
C69 C70 C71 119.0(10) . .
C69 C70 H70A 120.5 . .
C71 C70 H70A 120.5 . .
C72 C71 C70 116.4(10) . .
C72 C71 C74 116.4(10) . .
C70 C71 C74 127.2(10) . .
C73 C72 C71 119.7(11) . .
C73 C72 H72A 120.1 . .
C71 C72 H72A 120.1 . .
N7 C73 C72 125.7(10) . .
N7 C73 H73A 117.1 . .
C72 C73 H73A 117.1 . .
C74 C74 C71 136.1(16) 2_886 .
C74 C74 H74A 103.1 2_886 .
C71 C74 H74A 103.1 . .
C74 C74 H74B 103.1 2_886 .
C71 C74 H74B 103.1 . .
H74A C74 H74B 105.1 . .
C37 N1 C33 117.5(5) . .
C37 N1 Zn1 120.9(4) . .
C33 N1 Zn1 121.2(4) . .
C38 N2 C42 113.7(7) . .
C38 N2 Zn4 118.8(6) . 1_554
C42 N2 Zn4 127.4(6) . 1_554
C49 N3 C45 117.3(7) . .
C49 N3 Zn1 122.5(5) . .
C45 N3 Zn1 120.2(6) . .
C50 N4 C54 118.0(7) . .
C50 N4 Zn2 120.9(6) . 2_855
C54 N4 Zn2 120.4(5) . 2_855
C61 N5 C57 117.4(5) . .
C61 N5 Zn2 121.4(4) . .
C57 N5 Zn2 120.9(4) . .
C66 N6 C62 118.3(6) . .
C66 N6 Zn3 125.7(5) . 1_444
C62 N6 Zn3 115.9(5) . 1_444
C69 N7 C73 114.5(10) . .
C7 O1 Zn4 108.2(3) . .
Zn3 O1W H1WA 109.8 . .
Zn3 O1W H1WB 132.0 . .
H1WA O1W H1WB 103.3 . .
Zn4 O2W H2WA 110.0 . .
Zn4 O2W H2WB 116.9 . .
H2WA O2W H2WB 116.3 . .
C8 O3 Zn1 112.2(4) . .
C15 O5 Zn3 106.3(4) . .
C16 O8 Zn1 101.6(4) . 1_655
C12 O9 C4 118.4(5) . .
C23 O10 Zn4 108.7(4) . .
C24 O12 Zn2 112.4(4) . .
C31 O14 Zn3 109.5(4) . 1_345
C32 O16 Zn2 112.3(4) . 1_455
C28 O18 C20 118.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.928(4) .
Zn1 O8 2.002(4) 1_455
Zn1 N3 2.045(6) .
Zn1 N1 2.069(4) .
Zn1 C16 2.574(6) 1_455
Zn2 O16 1.919(4) 1_655
Zn2 O12 1.964(4) .
Zn2 N4 2.035(6) 2_855
Zn2 N5 2.056(5) .
Zn3 O14 1.948(4) 1_765
Zn3 O5 1.985(4) .
Zn3 O1W 2.020(5) .
Zn3 N6 2.027(5) 1_666
Zn4 O1 1.959(4) .
Zn4 O10 1.982(4) .
Zn4 O2W 2.012(4) .
Zn4 N2 2.027(6) 1_556
C1 C2 1.396(7) .
C1 C6 1.404(8) .
C1 C7 1.486(7) .
C2 C3 1.405(7) .
C2 C8 1.505(8) .
C3 C4 1.369(8) .
C3 H3A 0.9300 .
C4 C5 1.367(9) .
C4 O9 1.389(7) .
C5 C6 1.380(9) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 O2 1.228(7) .
C7 O1 1.272(7) .
C8 O4 1.225(7) .
C8 O3 1.263(7) .
C9 C10 1.367(8) .
C9 C14 1.409(8) .
C9 C15 1.500(8) .
C10 C11 1.384(7) .
C10 C16 1.508(7) .
C11 C12 1.371(8) .
C11 H11A 0.9300 .
C12 O9 1.377(7) .
C12 C13 1.382(9) .
C13 C14 1.374(9) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C15 O6 1.221(8) .
C15 O5 1.289(8) .
C16 O7 1.243(7) .
C16 O8 1.265(6) .
C16 Zn1 2.574(6) 1_655
C17 C18 1.363(8) .
C17 C22 1.403(8) .
C17 C23 1.489(8) .
C18 C19 1.397(7) .
C18 C24 1.514(7) .
C19 C20 1.363(9) .
C19 H19A 0.9300 .
C20 C21 1.381(9) .
C20 O18 1.385(7) .
C21 C22 1.375(9) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 O11 1.237(8) .
C23 O10 1.265(7) .
C24 O13 1.236(7) .
C24 O12 1.253(7) .
C25 C26 1.399(8) .
C25 C30 1.406(8) .
C25 C31 1.488(8) .
C26 C27 1.398(7) .
C26 C32 1.497(8) .
C27 C28 1.379(8) .
C27 H27A 0.9300 .
C28 C29 1.374(9) .
C28 O18 1.379(7) .
C29 C30 1.388(9) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 O15 1.222(7) .
C31 O14 1.274(7) .
C32 O17 1.223(7) .
C32 O16 1.275(7) .
C33 N1 1.353(8) .
C33 C34 1.367(9) .
C33 H33A 0.9300 .
C34 C35 1.379(9) .
C34 H34A 0.9300 .
C35 C36 1.364(9) .
C35 C43 1.502(9) .
C36 C37 1.384(8) .
C36 H36A 0.9300 .
C37 N1 1.319(8) .
C37 H37A 0.9300 .
C38 N2 1.305(10) .
C38 C39 1.404(11) .
C38 H38A 0.9300 .
C39 C40 1.304(13) .
C39 H39A 0.9300 .
C40 C41 1.332(12) .
C40 C44 1.507(11) .
C41 C42 1.388(10) .
C41 H41A 0.9300 .
C42 N2 1.319(11) .
C42 H42A 0.9300 .
C43 C44 1.444(12) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 N3 1.320(9) .
C45 C46 1.379(10) .
C45 H45A 0.9300 .
C46 C47 1.320(11) .
C46 H46A 0.9300 .
C47 C48 1.427(11) .
C47 C55 1.609(10) .
C48 C49 1.364(11) .
C48 H48A 0.9300 .
C49 N3 1.306(10) .
C49 H49A 0.9300 .
C50 N4 1.310(9) .
C50 C51 1.380(10) .
C50 H50A 0.9300 .
C51 C52 1.331(11) .
C51 H51A 0.9300 .
C52 C53 1.447(11) .
C52 C56 1.600(10) .
C53 C54 1.349(11) .
C53 H53A 0.9300 .
C54 N4 1.326(10) .
C54 H54A 0.9300 .
C55 C56 1.416(14) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 N5 1.330(8) .
C57 C58 1.364(9) .
C57 H57A 0.9300 .
C58 C59 1.391(10) .
C58 H58A 0.9300 .
C59 C60 1.369(10) .
C59 C67 1.504(9) .
C60 C61 1.394(9) .
C60 H60A 0.9300 .
C61 N5 1.327(8) .
C61 H61A 0.9300 .
C62 N6 1.348(9) .
C62 C63 1.373(10) .
C62 H62A 0.9300 .
C63 C64 1.369(12) .
C63 H63A 0.9300 .
C64 C65 1.378(11) .
C64 C68 1.528(10) .
C65 C66 1.365(9) .
C65 H65A 0.9300 .
C66 N6 1.325(9) .
C66 H66A 0.9300 .
C67 C68 1.446(11) .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C69 N7 1.349(12) .
C69 C70 1.385(13) .
C69 H69A 0.9300 .
C70 C71 1.419(13) .
C70 H70A 0.9300 .
C71 C72 1.387(13) .
C71 C74 1.471(14) .
C72 C73 1.362(12) .
C72 H72A 0.9300 .
C73 N7 1.352(11) .
C73 H73A 0.9300 .
C74 C74 1.109(17) 2_886
C74 H74A 0.9700 .
C74 H74B 0.9700 .
N2 Zn4 2.027(6) 1_554
N4 Zn2 2.035(6) 2_855
N6 Zn3 2.027(5) 1_444
O1W H1WA 0.8498 .
O1W H1WB 0.8498 .
O2W H2WA 0.8503 .
O2W H2WB 0.8499 .
O8 Zn1 2.002(4) 1_655
O14 Zn3 1.948(4) 1_345
O16 Zn2 1.919(4) 1_455
