#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:25:06 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180428 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/97/7209735.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_7209735
loop_
_publ_author_name
'Xu, Guan-Cheng'
'Zhang, Li'
'Zhang, Yan-Hui'
'Guo, Ji-Xi'
'Shi, Man-Qi'
'Jia, Dian-Zeng'
_publ_section_title
;
 Syntheses, crystal structures and luminescent properties of four Zn(ii)
 coordination polymers with pyrazolone derivatives and
 4,4′-bipyridine
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2873
_journal_paper_doi               10.1039/c3ce27049a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C77 H61 N16 O6 Zn3, 3(C H4 O)'
_chemical_formula_sum            'C80 H73 N16 O9 Zn3'
_chemical_formula_weight         1598.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.1040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.1947(6)
_cell_length_b                   12.6975(3)
_cell_length_c                   28.1501(6)
_cell_measurement_temperature    153(2)
_cell_volume                     7350.1(3)
_computing_cell_refinement       'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_data_collection       'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_data_reduction        'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-axis SPIDER'
_diffrn_measurement_method       'ω oscillation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            55521
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.7520
_exptl_absorpt_correction_T_min  0.7054
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Abscor
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3308
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         12819
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0576
_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)+(0.0987P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1787
_reflns_number_gt                8141
_reflns_number_total             12819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce27049a.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7209735
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.82707(3) 0.38515(5) 0.59148(2) 0.03418(19) Uani 1 1 d .
Zn2 Zn 0.83938(3) 0.13983(4) 0.60910(2) 0.03187(18) Uani 1 1 d .
Zn3 Zn 1.05125(3) 0.57654(4) 0.868507(19) 0.02690(18) Uani 1 1 d .
C1 C 0.9439(3) 0.6664(5) 0.6960(2) 0.0490(15) Uani 1 1 d .
H1 H 0.9456 0.5919 0.6933 0.059 Uiso 1 1 calc R
C2 C 1.0006(3) 0.7254(5) 0.7078(2) 0.0588(17) Uani 1 1 d .
H2 H 1.0409 0.6917 0.7132 0.071 Uiso 1 1 calc R
C3 C 0.9974(4) 0.8342(5) 0.7114(2) 0.0634(19) Uani 1 1 d .
H3 H 1.0357 0.8752 0.7190 0.076 Uiso 1 1 calc R
C4 C 0.9399(4) 0.8825(5) 0.7040(2) 0.0630(19) Uani 1 1 d .
H4 H 0.9385 0.9569 0.7066 0.076 Uiso 1 1 calc R
C5 C 0.8831(3) 0.8240(4) 0.6928(2) 0.0548(16) Uani 1 1 d .
H5 H 0.8432 0.8580 0.6881 0.066 Uiso 1 1 calc R
C6 C 0.8859(3) 0.7143(4) 0.68840(18) 0.0420(14) Uani 1 1 d .
C7 C 0.8107(3) 0.5651(4) 0.64559(18) 0.0383(13) Uani 1 1 d .
C8 C 0.7448(2) 0.5463(4) 0.63590(18) 0.0333(11) Uani 1 1 d .
C9 C 0.7263(3) 0.6299(4) 0.66097(19) 0.0392(13) Uani 1 1 d .
C10 C 0.6638(3) 0.6578(4) 0.6651(2) 0.0460(14) Uani 1 1 d .
C11 C 0.6287(4) 0.7409(6) 0.6358(3) 0.075(2) Uani 1 1 d .
H11 H 0.6451 0.7757 0.6133 0.090 Uiso 1 1 calc R
C12 C 0.5721(4) 0.7744(8) 0.6381(3) 0.100(3) Uani 1 1 d .
H12 H 0.5498 0.8333 0.6184 0.121 Uiso 1 1 calc R
C13 C 0.5476(4) 0.7227(7) 0.6688(3) 0.083(2) Uani 1 1 d .
H13 H 0.5064 0.7433 0.6687 0.099 Uiso 1 1 calc R
C14 C 0.5802(4) 0.6416(6) 0.7001(3) 0.079(2) Uani 1 1 d .
H14 H 0.5633 0.6088 0.7228 0.095 Uiso 1 1 calc R
C15 C 0.6402(4) 0.6081(5) 0.6977(3) 0.0654(18) Uani 1 1 d .
H15 H 0.6638 0.5516 0.7186 0.078 Uiso 1 1 calc R
C16 C 0.7052(2) 0.4649(4) 0.60240(17) 0.0313(11) Uani 1 1 d .
C17 C 0.6347(2) 0.4577(4) 0.59035(17) 0.0346(12) Uani 1 1 d .
H17A H 0.6242 0.4907 0.6182 0.042 Uiso 1 1 calc R
H17B H 0.6214 0.3828 0.5878 0.042 Uiso 1 1 calc R
C18 C 0.5972(3) 0.5135(5) 0.5396(2) 0.0492(14) Uani 1 1 d .
H18A H 0.5504 0.5084 0.5320 0.074 Uiso 1 1 calc R
H18B H 0.6071 0.4802 0.5121 0.074 Uiso 1 1 calc R
H18C H 0.6099 0.5879 0.5424 0.074 Uiso 1 1 calc R
C19 C 0.7240(2) 0.2532(4) 0.53320(17) 0.0306(11) Uani 1 1 d .
C20 C 0.6840(2) 0.1728(4) 0.49641(16) 0.0285(11) Uani 1 1 d .
C21 C 0.6166(2) 0.1736(4) 0.47885(18) 0.0368(12) Uani 1 1 d .
H21 H 0.5947 0.2264 0.4901 0.044 Uiso 1 1 calc R
C22 C 0.5819(2) 0.0973(4) 0.44497(18) 0.0359(12) Uani 1 1 d .
H22 H 0.5359 0.0977 0.4341 0.043 Uiso 1 1 calc R
C23 C 0.6746(2) 0.0206(4) 0.44438(17) 0.0323(11) Uani 1 1 d .
H23 H 0.6954 -0.0329 0.4325 0.039 Uiso 1 1 calc R
C24 C 0.7123(2) 0.0921(4) 0.47902(17) 0.0324(11) Uani 1 1 d .
H24 H 0.7583 0.0865 0.4913 0.039 Uiso 1 1 calc R
C25 C 0.7809(3) -0.2145(4) 0.55076(18) 0.0389(13) Uani 1 1 d .
H25 H 0.7899 -0.1826 0.5832 0.047 Uiso 1 1 calc R
C26 C 0.7262(3) -0.2766(5) 0.5290(2) 0.0546(16) Uani 1 1 d .
H26 H 0.6978 -0.2875 0.5468 0.066 Uiso 1 1 calc R
C27 C 0.7126(3) -0.3224(5) 0.4819(2) 0.0575(17) Uani 1 1 d .
H27 H 0.6747 -0.3643 0.4668 0.069 Uiso 1 1 calc R
C28 C 0.7547(3) -0.3072(5) 0.4567(2) 0.0547(16) Uani 1 1 d .
H28 H 0.7460 -0.3395 0.4243 0.066 Uiso 1 1 calc R
C29 C 0.8091(3) -0.2456(4) 0.4782(2) 0.0471(14) Uani 1 1 d .
H29 H 0.8377 -0.2349 0.4607 0.056 Uiso 1 1 calc R
C30 C 0.8219(2) -0.1993(4) 0.52540(17) 0.0342(12) Uani 1 1 d .
C31 C 0.8837(2) -0.0419(4) 0.57188(17) 0.0322(11) Uani 1 1 d .
C32 C 0.9499(2) -0.0138(4) 0.58871(17) 0.0331(11) Uani 1 1 d .
C33 C 0.9800(2) -0.0981(4) 0.57154(17) 0.0319(11) Uani 1 1 d .
C34 C 1.0479(3) -0.1166(4) 0.57616(19) 0.0383(13) Uani 1 1 d .
C35 C 1.0806(3) -0.2061(4) 0.6028(2) 0.0463(14) Uani 1 1 d .
H35 H 1.0602 -0.2511 0.6192 0.056 Uiso 1 1 calc R
C36 C 1.1429(3) -0.2287(5) 0.6051(2) 0.0570(17) Uani 1 1 d .
H36 H 1.1652 -0.2890 0.6232 0.068 Uiso 1 1 calc R
C37 C 1.1725(3) -0.1638(5) 0.5811(2) 0.0596(17) Uani 1 1 d .
H37 H 1.2151 -0.1793 0.5827 0.071 Uiso 1 1 calc R
C38 C 1.1402(3) -0.0770(5) 0.5549(2) 0.0576(17) Uani 1 1 d .
H38 H 1.1608 -0.0323 0.5385 0.069 Uiso 1 1 calc R
C39 C 1.0786(3) -0.0534(4) 0.55208(19) 0.0427(13) Uani 1 1 d .
H39 H 1.0569 0.0068 0.5334 0.051 Uiso 1 1 calc R
C40 C 0.9789(2) 0.0740(4) 0.62115(17) 0.0300(11) Uani 1 1 d .
C41 C 1.0507(2) 0.0921(4) 0.64241(19) 0.0376(12) Uani 1 1 d .
H41A H 1.0729 0.0261 0.6396 0.045 Uiso 1 1 calc R
H41B H 1.0650 0.1100 0.6792 0.045 Uiso 1 1 calc R
C42 C 1.0709(3) 0.1800(4) 0.6147(2) 0.0516(15) Uani 1 1 d .
H42A H 1.1182 0.1889 0.6300 0.077 Uiso 1 1 calc R
H42B H 1.0497 0.2458 0.6180 0.077 Uiso 1 1 calc R
H42C H 1.0578 0.1619 0.5784 0.077 Uiso 1 1 calc R
C43 C 0.9312(2) 0.2831(4) 0.67449(17) 0.0319(11) Uani 1 1 d .
C44 C 0.9580(2) 0.3629(4) 0.71571(17) 0.0309(11) Uani 1 1 d .
C45 C 1.0213(2) 0.3963(4) 0.73186(18) 0.0347(12) Uani 1 1 d .
H45 H 1.0481 0.3751 0.7140 0.042 Uiso 1 1 calc R
C46 C 1.0459(2) 0.4609(4) 0.77433(18) 0.0342(12) Uani 1 1 d .
H46 H 1.0898 0.4838 0.7851 0.041 Uiso 1 1 calc R
C47 C 0.9471(3) 0.4644(4) 0.78281(18) 0.0381(12) Uani 1 1 d .
H47 H 0.9205 0.4886 0.8003 0.046 Uiso 1 1 calc R
C48 C 0.9189(2) 0.4023(4) 0.74010(17) 0.0357(12) Uani 1 1 d .
H48 H 0.8738 0.3867 0.7276 0.043 Uiso 1 1 calc R
C49 C 1.2435(3) 0.5877(4) 0.8292(2) 0.0417(13) Uani 1 1 d .
H49 H 1.2350 0.5645 0.8582 0.050 Uiso 1 1 calc R
C50 C 1.2771(3) 0.5234(4) 0.8077(2) 0.0464(14) Uani 1 1 d .
H50 H 1.2912 0.4556 0.8218 0.056 Uiso 1 1 calc R
C51 C 1.2899(3) 0.5568(5) 0.7664(2) 0.0518(15) Uani 1 1 d .
H51 H 1.3123 0.5121 0.7515 0.062 Uiso 1 1 calc R
C52 C 1.2703(3) 0.6557(5) 0.7463(2) 0.0578(17) Uani 1 1 d .
H52 H 1.2799 0.6797 0.7180 0.069 Uiso 1 1 calc R
C53 C 1.2366(3) 0.7200(5) 0.7673(2) 0.0520(15) Uani 1 1 d .
H53 H 1.2231 0.7881 0.7534 0.062 Uiso 1 1 calc R
C54 C 1.2226(2) 0.6851(4) 0.80840(18) 0.0341(12) Uani 1 1 d .
C55 C 1.1357(2) 0.7176(4) 0.84280(16) 0.0293(11) Uani 1 1 d .
C56 C 1.1017(2) 0.8108(4) 0.84571(17) 0.0292(11) Uani 1 1 d .
C57 C 1.1377(2) 0.8939(4) 0.83484(17) 0.0330(12) Uani 1 1 d .
C58 C 1.1333(2) 1.0094(4) 0.83804(18) 0.0334(12) Uani 1 1 d .
C59 C 1.1702(3) 1.0608(4) 0.8833(2) 0.0494(15) Uani 1 1 d .
H59 H 1.1962 1.0215 0.9126 0.059 Uiso 1 1 calc R
C60 C 1.1688(3) 1.1707(5) 0.8854(2) 0.0562(16) Uani 1 1 d .
H60 H 1.1932 1.2056 0.9166 0.067 Uiso 1 1 calc R
C61 C 1.1332(3) 1.2286(4) 0.8437(3) 0.0546(16) Uani 1 1 d .
H61 H 1.1335 1.3033 0.8456 0.065 Uiso 1 1 calc R
C62 C 1.0971(3) 1.1793(4) 0.7994(2) 0.0542(16) Uani 1 1 d .
H62 H 1.0718 1.2197 0.7703 0.065 Uiso 1 1 calc R
C63 C 1.0969(3) 1.0702(4) 0.7962(2) 0.0443(14) Uani 1 1 d .
H63 H 1.0715 1.0367 0.7649 0.053 Uiso 1 1 calc R
C64 C 1.0406(2) 0.8145(4) 0.85210(16) 0.0288(11) Uani 1 1 d .
C65 C 1.0054(2) 0.9160(4) 0.84912(18) 0.0345(12) Uani 1 1 d .
H65A H 0.9579 0.9034 0.8342 0.041 Uiso 1 1 calc R
H65B H 1.0163 0.9657 0.8265 0.041 Uiso 1 1 calc R
C66 C 1.0241(3) 0.9639(4) 0.90215(19) 0.0442(14) Uani 1 1 d .
H66A H 1.0009 1.0306 0.8996 0.066 Uiso 1 1 calc R
H66B H 1.0711 0.9769 0.9167 0.066 Uiso 1 1 calc R
H66C H 1.0124 0.9152 0.9243 0.066 Uiso 1 1 calc R
C67 C 0.9360(2) 0.6395(4) 0.87547(16) 0.0295(11) Uani 1 1 d .
C68 C 0.8687(2) 0.6325(4) 0.87312(16) 0.0278(11) Uani 1 1 d .
C69 C 0.8200(2) 0.7021(4) 0.84423(17) 0.0307(11) Uani 1 1 d .
H69 H 0.8294 0.7559 0.8246 0.037 Uiso 1 1 calc R
C70 C 0.7589(2) 0.6926(4) 0.84427(17) 0.0309(11) Uani 1 1 d .
H70 H 0.7267 0.7411 0.8244 0.037 Uiso 1 1 calc R
C71 C 0.7880(2) 0.5490(4) 0.89732(17) 0.0308(11) Uani 1 1 d .
H71 H 0.7767 0.4942 0.9154 0.037 Uiso 1 1 calc R
C72 C 0.8506(2) 0.5532(4) 0.89946(17) 0.0319(11) Uani 1 1 d .
H72 H 0.8815 0.5024 0.9188 0.038 Uiso 1 1 calc R
C73 C 0.9145(3) 0.3520(4) 0.5335(2) 0.0491(15) Uani 1 1 d .
H73 H 0.9035 0.2798 0.5338 0.059 Uiso 1 1 calc R
C74 C 0.9588(3) 0.3792(4) 0.5126(2) 0.0517(16) Uani 1 1 d .
H74 H 0.9780 0.3262 0.4990 0.062 Uiso 1 1 calc R
C75 C 0.9757(3) 0.4835(4) 0.5111(2) 0.0448(14) Uani 1 1 d .
C76 C 0.9444(3) 0.5575(5) 0.5302(3) 0.0662(19) Uani 1 1 d .
H76 H 0.9533 0.6304 0.5291 0.079 Uiso 1 1 calc R
C77 C 0.9010(3) 0.5241(5) 0.5504(3) 0.067(2) Uani 1 1 d .
H77 H 0.8799 0.5757 0.5631 0.081 Uiso 1 1 calc R
O8 O 0.7584(3) 0.8589(4) 0.75292(17) 0.104(2) Uani 1 1 d D
C79 C 0.0438(5) 0.7078(4) 0.9944(3) 0.106(3) Uani 1 1 d D
C80 C 0.3583(6) 0.9617(10) 0.8422(5) 0.186(6) Uani 1 1 d D
N1 N 0.8278(2) 0.6546(3) 0.67512(15) 0.0406(11) Uani 1 1 d .
N2 N 0.7753(2) 0.6959(3) 0.68369(16) 0.0436(11) Uani 1 1 d .
N3 N 0.7339(2) 0.3990(3) 0.58093(14) 0.0341(10) Uani 1 1 d .
N4 N 0.69219(19) 0.3260(3) 0.54656(14) 0.0316(9) Uani 1 1 d .
N5 N 0.6096(2) 0.0224(3) 0.42648(13) 0.0300(9) Uani 1 1 d .
N6 N 0.8787(2) -0.1374(3) 0.54779(15) 0.0341(10) Uani 1 1 d .
N7 N 0.9371(2) -0.1716(3) 0.54681(15) 0.0380(10) Uani 1 1 d .
N8 N 0.93954(19) 0.1389(3) 0.63225(14) 0.0320(10) Uani 1 1 d .
N9 N 0.97224(19) 0.2174(3) 0.66824(14) 0.0330(10) Uani 1 1 d .
N10 N 1.00999(19) 0.4928(3) 0.80112(14) 0.0305(9) Uani 1 1 d .
N11 N 1.18480(19) 0.7496(3) 0.82799(14) 0.0307(9) Uani 1 1 d .
N12 N 1.1869(2) 0.8582(3) 0.82315(15) 0.0353(10) Uani 1 1 d .
N13 N 1.01588(19) 0.7246(3) 0.86086(14) 0.0302(9) Uani 1 1 d .
N14 N 0.95271(19) 0.7305(3) 0.86063(14) 0.0309(9) Uani 1 1 d .
N15 N 0.74153(19) 0.6185(3) 0.87078(14) 0.0310(9) Uani 1 1 d .
N16 N 0.8860(2) 0.4225(3) 0.55355(16) 0.0422(11) Uani 1 1 d .
O1 O 0.85207(17) 0.5172(3) 0.63186(13) 0.0440(9) Uani 1 1 d .
O2 O 0.78802(16) 0.2440(2) 0.54901(11) 0.0325(8) Uani 1 1 d .
O3 O 0.83424(16) 0.0024(3) 0.57614(12) 0.0364(8) Uani 1 1 d .
O4 O 0.86764(15) 0.2811(3) 0.64971(11) 0.0320(8) Uani 1 1 d .
O5 O 1.12674(15) 0.6217(2) 0.85017(12) 0.0299(7) Uani 1 1 d .
O6 O 0.97286(16) 0.5579(2) 0.89102(11) 0.0310(8) Uani 1 1 d .
O7 O 0.0286(2) 0.6028(3) 1.00312(16) 0.0686(13) Uani 1 1 d D
C78 C 0.7208(3) 0.9426(5) 0.7227(2) 0.076(2) Uani 1 1 d D
O9 O 0.3119(4) 0.9716(7) 0.8655(3) 0.171(3) Uani 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
N3 Zn1 O1 93.55(15) . .
N3 Zn1 N16 137.89(17) . .
O1 Zn1 N16 90.42(16) . .
N3 Zn1 O4 107.40(14) . .
O1 Zn1 O4 98.26(14) . .
N16 Zn1 O4 113.45(16) . .
N3 Zn1 O2 79.11(14) . .
O1 Zn1 O2 172.48(14) . .
N16 Zn1 O2 96.13(14) . .
O4 Zn1 O2 82.54(12) . .
O3 Zn2 N8 90.48(14) . .
O3 Zn2 O4 166.97(13) . .
N8 Zn2 O4 76.52(13) . .
O3 Zn2 N15 96.31(15) . 2_646
N8 Zn2 N15 147.53(15) . 2_646
O4 Zn2 N15 94.26(14) . 2_646
O3 Zn2 O2 105.13(13) . .
N8 Zn2 O2 116.62(14) . .
O4 Zn2 O2 82.00(12) . .
N15 Zn2 O2 92.20(14) 2_646 .
O5 Zn3 N13 92.02(14) . .
O5 Zn3 N10 92.02(14) . .
N13 Zn3 N10 111.22(15) . .
O5 Zn3 O6 169.78(12) . .
N13 Zn3 O6 78.58(14) . .
N10 Zn3 O6 95.09(14) . .
O5 Zn3 N5 92.35(14) . 4_666
N13 Zn3 N5 138.49(15) . 4_666
N10 Zn3 N5 109.84(15) . 4_666
O6 Zn3 N5 92.12(14) . 4_666
C6 C1 C2 120.8(6) . .
C6 C1 H1 119.6 . .
C2 C1 H1 119.6 . .
C3 C2 C1 119.0(7) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C4 C3 C2 120.6(6) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 120.8(6) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C4 C5 C6 118.9(6) . .
C4 C5 H5 120.5 . .
C6 C5 H5 120.5 . .
C1 C6 C5 119.9(5) . .
C1 C6 N1 120.8(5) . .
C5 C6 N1 119.2(5) . .
O1 C7 N1 120.7(5) . .
O1 C7 C8 132.5(5) . .
N1 C7 C8 106.8(5) . .
C7 C8 C9 104.6(4) . .
C7 C8 C16 125.4(5) . .
C9 C8 C16 129.6(5) . .
N2 C9 C8 111.9(5) . .
N2 C9 C10 115.6(5) . .
C8 C9 C10 132.4(5) . .
C15 C10 C11 118.6(6) . .
C15 C10 C9 123.3(6) . .
C11 C10 C9 118.1(6) . .
C12 C11 C10 122.5(8) . .
C12 C11 H11 118.8 . .
C10 C11 H11 118.8 . .
C13 C12 C11 118.8(8) . .
C13 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
C12 C13 C14 122.2(8) . .
C12 C13 H13 118.9 . .
C14 C13 H13 118.9 . .
C13 C14 C15 118.1(7) . .
C13 C14 H14 120.9 . .
C15 C14 H14 120.9 . .
C10 C15 C14 119.6(7) . .
C10 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
N3 C16 C8 117.8(5) . .
N3 C16 C17 120.5(4) . .
C8 C16 C17 121.7(4) . .
C16 C17 C18 110.1(4) . .
C16 C17 H17A 109.6 . .
C18 C17 H17A 109.6 . .
C16 C17 H17B 109.6 . .
C18 C17 H17B 109.6 . .
H17A C17 H17B 108.2 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N4 C19 O2 126.5(4) . .
N4 C19 C20 116.3(4) . .
O2 C19 C20 117.2(4) . .
C24 C20 C21 116.8(4) . .
C24 C20 C19 121.6(4) . .
C21 C20 C19 121.6(4) . .
C22 C21 C20 119.3(5) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
N5 C22 C21 123.5(5) . .
N5 C22 H22 118.3 . .
C21 C22 H22 118.3 . .
N5 C23 C24 122.8(4) . .
N5 C23 H23 118.6 . .
C24 C23 H23 118.6 . .
C23 C24 C20 120.5(5) . .
C23 C24 H24 119.7 . .
C20 C24 H24 119.7 . .
C30 C25 C26 119.8(5) . .
C30 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C27 C26 C25 120.3(6) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C26 C27 C28 119.4(6) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
C29 C28 C27 120.3(5) . .
C29 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
C28 C29 C30 119.7(5) . .
C28 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
C25 C30 C29 120.4(5) . .
C25 C30 N6 120.2(4) . .
C29 C30 N6 119.4(5) . .
O3 C31 N6 121.4(4) . .
O3 C31 C32 132.8(4) . .
N6 C31 C32 105.7(4) . .
C31 C32 C40 124.9(4) . .
C31 C32 C33 104.8(4) . .
C40 C32 C33 129.9(5) . .
N7 C33 C32 111.6(4) . .
N7 C33 C34 116.0(4) . .
C32 C33 C34 132.3(5) . .
C39 C34 C35 118.6(5) . .
C39 C34 C33 122.5(5) . .
C35 C34 C33 118.7(5) . .
C36 C35 C34 119.8(6) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C37 C36 C35 120.2(6) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C38 C37 C36 119.7(6) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
C37 C38 C39 121.0(6) . .
C37 C38 H38 119.5 . .
C39 C38 H38 119.5 . .
C38 C39 C34 120.6(6) . .
C38 C39 H39 119.7 . .
C34 C39 H39 119.7 . .
N8 C40 C32 117.3(4) . .
N8 C40 C41 120.7(4) . .
C32 C40 C41 122.0(4) . .
C40 C41 C42 112.5(4) . .
C40 C41 H41A 109.1 . .
C42 C41 H41A 109.1 . .
C40 C41 H41B 109.1 . .
C42 C41 H41B 109.1 . .
H41A C41 H41B 107.8 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N9 C43 O4 125.7(4) . .
N9 C43 C44 116.7(4) . .
O4 C43 C44 117.5(4) . .
C45 C44 C48 118.6(4) . .
C45 C44 C43 122.0(4) . .
C48 C44 C43 119.4(4) . .
C44 C45 C46 119.5(5) . .
C44 C45 H45 120.3 . .
C46 C45 H45 120.3 . .
N10 C46 C45 122.5(5) . .
N10 C46 H46 118.7 . .
C45 C46 H46 118.7 . .
N10 C47 C48 123.6(5) . .
N10 C47 H47 118.2 . .
C48 C47 H47 118.2 . .
C47 C48 C44 118.5(5) . .
C47 C48 H48 120.8 . .
C44 C48 H48 120.8 . .
C54 C49 C50 119.6(5) . .
C54 C49 H49 120.2 . .
C50 C49 H49 120.2 . .
C51 C50 C49 120.5(5) . .
C51 C50 H50 119.8 . .
C49 C50 H50 119.8 . .
C50 C51 C52 119.7(5) . .
C50 C51 H51 120.1 . .
C52 C51 H51 120.1 . .
C53 C52 C51 120.2(5) . .
C53 C52 H52 119.9 . .
C51 C52 H52 119.9 . .
C52 C53 C54 119.8(5) . .
C52 C53 H53 120.1 . .
C54 C53 H53 120.1 . .
C49 C54 C53 120.1(5) . .
C49 C54 N11 120.4(4) . .
C53 C54 N11 119.5(5) . .
O5 C55 N11 122.0(4) . .
O5 C55 C56 132.3(5) . .
N11 C55 C56 105.7(4) . .
C55 C56 C57 104.5(4) . .
C55 C56 C64 125.6(4) . .
C57 C56 C64 129.5(5) . .
N12 C57 C56 112.3(4) . .
N12 C57 C58 115.7(4) . .
C56 C57 C58 131.9(5) . .
C63 C58 C59 118.1(5) . .
C63 C58 C57 122.2(5) . .
C59 C58 C57 119.5(5) . .
C58 C59 C60 119.5(5) . .
C58 C59 H59 120.3 . .
C60 C59 H59 120.3 . .
C61 C60 C59 121.3(6) . .
C61 C60 H60 119.4 . .
C59 C60 H60 119.4 . .
C62 C61 C60 119.7(5) . .
C62 C61 H61 120.1 . .
C60 C61 H61 120.1 . .
C61 C62 C63 120.4(6) . .
C61 C62 H62 119.8 . .
C63 C62 H62 119.8 . .
C58 C63 C62 121.0(5) . .
C58 C63 H63 119.5 . .
C62 C63 H63 119.5 . .
N13 C64 C56 118.1(4) . .
N13 C64 C65 120.5(4) . .
C56 C64 C65 121.4(4) . .
C64 C65 C66 110.3(4) . .
C64 C65 H65A 109.6 . .
C66 C65 H65A 109.6 . .
C64 C65 H65B 109.6 . .
C66 C65 H65B 109.6 . .
H65A C65 H65B 108.1 . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
O6 C67 N14 126.1(5) . .
O6 C67 C68 118.0(4) . .
N14 C67 C68 115.9(4) . .
C69 C68 C72 116.8(4) . .
C69 C68 C67 122.5(4) . .
C72 C68 C67 120.7(4) . .
C70 C69 C68 119.8(4) . .
C70 C69 H69 120.1 . .
C68 C69 H69 120.1 . .
N15 C70 C69 123.8(4) . .
N15 C70 H70 118.1 . .
C69 C70 H70 118.1 . .
N15 C71 C72 123.4(4) . .
N15 C71 H71 118.3 . .
C72 C71 H71 118.3 . .
C71 C72 C68 119.7(4) . .
C71 C72 H72 120.1 . .
C68 C72 H72 120.1 . .
N16 C73 C74 123.0(5) . .
N16 C73 H73 118.5 . .
C74 C73 H73 118.5 . .
C73 C74 C75 120.2(5) . .
C73 C74 H74 119.9 . .
C75 C74 H74 119.9 . .
C74 C75 C76 117.1(5) . .
C74 C75 C75 122.0(6) . 3_766
C76 C75 C75 121.0(6) . 3_766
C77 C76 C75 119.2(6) . .
C77 C76 H76 120.4 . .
C75 C76 H76 120.4 . .
N16 C77 C76 124.0(6) . .
N16 C77 H77 118.0 . .
C76 C77 H77 118.0 . .
C7 N1 N2 111.2(4) . .
C7 N1 C6 128.2(5) . .
N2 N1 C6 119.6(4) . .
C9 N2 N1 105.6(4) . .
C16 N3 N4 115.0(4) . .
C16 N3 Zn1 129.9(3) . .
N4 N3 Zn1 115.1(3) . .
C19 N4 N3 112.2(4) . .
C22 N5 C23 117.0(4) . .
C22 N5 Zn3 119.5(3) . 4_565
C23 N5 Zn3 123.3(3) . 4_565
C31 N6 N7 112.7(4) . .
C31 N6 C30 127.1(4) . .
N7 N6 C30 120.2(4) . .
C33 N7 N6 105.2(4) . .
C40 N8 N9 113.8(4) . .
C40 N8 Zn2 131.1(3) . .
N9 N8 Zn2 115.1(3) . .
C43 N9 N8 110.7(4) . .
C47 N10 C46 116.9(4) . .
C47 N10 Zn3 121.9(3) . .
C46 N10 Zn3 121.1(3) . .
C55 N11 N12 112.7(4) . .
C55 N11 C54 126.9(4) . .
N12 N11 C54 119.1(4) . .
C57 N12 N11 104.7(4) . .
C64 N13 N14 115.8(4) . .
C64 N13 Zn3 130.4(3) . .
N14 N13 Zn3 113.5(3) . .
C67 N14 N13 110.4(4) . .
C70 N15 C71 116.5(4) . .
C70 N15 Zn2 120.9(3) . 2_656
C71 N15 Zn2 119.3(3) . 2_656
C73 N16 C77 116.5(5) . .
C73 N16 Zn1 124.5(4) . .
C77 N16 Zn1 118.9(4) . .
C7 O1 Zn1 119.9(3) . .
C19 O2 Zn2 120.7(3) . .
C19 O2 Zn1 105.7(3) . .
Zn2 O2 Zn1 95.38(12) . .
C31 O3 Zn2 122.5(3) . .
C43 O4 Zn1 118.4(3) . .
C43 O4 Zn2 110.3(3) . .
Zn1 O4 Zn2 99.55(13) . .
C55 O5 Zn3 120.9(3) . .
C67 O6 Zn3 107.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 1.982(4) .
Zn1 O1 1.985(3) .
Zn1 N16 2.031(4) .
Zn1 O4 2.033(3) .
Zn1 O2 2.147(3) .
Zn2 O3 1.959(3) .
Zn2 N8 2.068(4) .
Zn2 O4 2.093(3) .
Zn2 N15 2.094(4) 2_646
Zn2 O2 2.112(3) .
Zn3 O5 2.013(3) .
Zn3 N13 2.018(4) .
Zn3 N10 2.064(4) .
Zn3 O6 2.077(3) .
Zn3 N5 2.081(4) 4_666
C1 C6 1.366(8) .
C1 C2 1.394(8) .
C1 H1 0.9500 .
C2 C3 1.389(8) .
C2 H2 0.9500 .
C3 C4 1.359(9) .
C3 H3 0.9500 .
C4 C5 1.392(9) .
C4 H4 0.9500 .
C5 C6 1.402(7) .
C5 H5 0.9500 .
C6 N1 1.419(7) .
C7 O1 1.276(6) .
C7 N1 1.375(6) .
C7 C8 1.404(7) .
C8 C9 1.419(7) .
C8 C16 1.452(6) .
C9 N2 1.332(7) .
C9 C10 1.477(8) .
C10 C15 1.372(8) .
C10 C11 1.384(8) .
C11 C12 1.352(10) .
C11 H11 0.9500 .
C12 C13 1.352(11) .
C12 H12 0.9500 .
C13 C14 1.373(10) .
C13 H13 0.9500 .
C14 C15 1.423(10) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 N3 1.328(6) .
C16 C17 1.474(7) .
C17 C18 1.529(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 N4 1.301(6) .
C19 O2 1.325(6) .
C19 C20 1.486(6) .
C20 C24 1.384(6) .
C20 C21 1.387(7) .
C21 C22 1.375(6) .
C21 H21 0.9500 .
C22 N5 1.338(6) .
C22 H22 0.9500 .
C23 N5 1.338(6) .
C23 C24 1.365(6) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.366(7) .
C25 C26 1.382(7) .
C25 H25 0.9500 .
C26 C27 1.374(8) .
C26 H26 0.9500 .
C27 C28 1.384(8) .
C27 H27 0.9500 .
C28 C29 1.372(8) .
C28 H28 0.9500 .
C29 C30 1.382(7) .
C29 H29 0.9500 .
C30 N6 1.416(6) .
C31 O3 1.279(6) .
C31 N6 1.373(6) .
C31 C32 1.410(7) .
C32 C40 1.431(6) .
C32 C33 1.438(6) .
C33 N7 1.328(6) .
C33 C34 1.481(7) .
C34 C39 1.385(7) .
C34 C35 1.404(7) .
C35 C36 1.391(8) .
C35 H35 0.9500 .
C36 C37 1.377(9) .
C36 H36 0.9500 .
C37 C38 1.369(8) .
C37 H37 0.9500 .
C38 C39 1.372(7) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 N8 1.320(6) .
C40 C41 1.495(7) .
C41 C42 1.522(7) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 N9 1.295(6) .
C43 O4 1.318(6) .
C43 C44 1.486(6) .
C44 C45 1.371(7) .
C44 C48 1.386(7) .
C45 C46 1.382(6) .
C45 H45 0.9500 .
C46 N10 1.350(6) .
C46 H46 0.9500 .
C47 N10 1.343(6) .
C47 C48 1.376(7) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C54 1.373(7) .
C49 C50 1.389(7) .
C49 H49 0.9500 .
C50 C51 1.365(7) .
C50 H50 0.9500 .
C51 C52 1.379(8) .
C51 H51 0.9500 .
C52 C53 1.379(8) .
C52 H52 0.9500 .
C53 C54 1.380(7) .
C53 H53 0.9500 .
C54 N11 1.425(6) .
C55 O5 1.263(5) .
C55 N11 1.367(6) .
C55 C56 1.423(7) .
C56 C57 1.426(7) .
C56 C64 1.434(7) .
C57 N12 1.332(6) .
C57 C58 1.474(7) .
C58 C63 1.385(7) .
C58 C59 1.391(7) .
C59 C60 1.398(8) .
C59 H59 0.9500 .
C60 C61 1.357(8) .
C60 H60 0.9500 .
C61 C62 1.356(8) .
C61 H61 0.9500 .
C62 C63 1.388(7) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C64 N13 1.329(6) .
C64 C65 1.494(7) .
C65 C66 1.518(7) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 O6 1.291(5) .
C67 N14 1.328(6) .
C67 C68 1.473(7) .
C68 C69 1.396(6) .
C68 C72 1.397(6) .
C69 C70 1.361(6) .
C69 H69 0.9500 .
C70 N15 1.344(6) .
C70 H70 0.9500 .
C71 N15 1.350(6) .
C71 C72 1.367(7) .
C71 H71 0.9500 .
C72 H72 0.9500 .
C73 N16 1.338(7) .
C73 C74 1.366(8) .
C73 H73 0.9500 .
C74 C75 1.381(7) .
C74 H74 0.9500 .
C75 C76 1.391(8) .
C75 C75 1.495(10) 3_766
C76 C77 1.360(8) .
C76 H76 0.9500 .
C77 N16 1.343(7) .
C77 H77 0.9500 .
O8 C78 1.4188(10) .
C79 O7 1.4195(10) .
C80 O9 1.4196(10) .
N1 N2 1.380(6) .
N3 N4 1.407(5) .
N5 Zn3 2.081(4) 4_565
N6 N7 1.378(6) .
N8 N9 1.412(5) .
N11 N12 1.388(5) .
N13 N14 1.401(5) .
N15 Zn2 2.094(4) 2_656
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 -0.4(9) . .
C1 C2 C3 C4 0.6(9) . .
C2 C3 C4 C5 0.0(10) . .
C3 C4 C5 C6 -0.9(9) . .
C2 C1 C6 C5 -0.5(8) . .
C2 C1 C6 N1 178.3(5) . .
C4 C5 C6 C1 1.1(8) . .
C4 C5 C6 N1 -177.7(5) . .
O1 C7 C8 C9 -178.4(5) . .
N1 C7 C8 C9 0.5(5) . .
O1 C7 C8 C16 -4.7(9) . .
N1 C7 C8 C16 174.3(4) . .
C7 C8 C9 N2 0.8(6) . .
C16 C8 C9 N2 -172.6(5) . .
C7 C8 C9 C10 178.8(5) . .
C16 C8 C9 C10 5.4(9) . .
N2 C9 C10 C15 -103.8(7) . .
C8 C9 C10 C15 78.2(8) . .
N2 C9 C10 C11 73.7(7) . .
C8 C9 C10 C11 -104.3(7) . .
C15 C10 C11 C12 -0.4(10) . .
C9 C10 C11 C12 -178.0(7) . .
C10 C11 C12 C13 -2.2(13) . .
C11 C12 C13 C14 4.1(13) . .
C12 C13 C14 C15 -3.4(11) . .
C11 C10 C15 C14 1.1(9) . .
C9 C10 C15 C14 178.5(5) . .
C13 C14 C15 C10 0.7(10) . .
C7 C8 C16 N3 3.6(7) . .
C9 C8 C16 N3 175.7(5) . .
C7 C8 C16 C17 -173.6(5) . .
C9 C8 C16 C17 -1.5(8) . .
N3 C16 C17 C18 -81.4(6) . .
C8 C16 C17 C18 95.7(5) . .
N4 C19 C20 C24 179.4(4) . .
O2 C19 C20 C24 -0.4(7) . .
N4 C19 C20 C21 -2.2(7) . .
O2 C19 C20 C21 178.0(4) . .
C24 C20 C21 C22 -1.3(7) . .
C19 C20 C21 C22 -179.8(4) . .
C20 C21 C22 N5 -1.9(8) . .
N5 C23 C24 C20 -1.6(8) . .
C21 C20 C24 C23 3.0(7) . .
C19 C20 C24 C23 -178.6(4) . .
C30 C25 C26 C27 -0.4(9) . .
C25 C26 C27 C28 0.9(10) . .
C26 C27 C28 C29 -0.9(10) . .
C27 C28 C29 C30 0.4(9) . .
C26 C25 C30 C29 -0.1(8) . .
C26 C25 C30 N6 -178.9(5) . .
C28 C29 C30 C25 0.1(8) . .
C28 C29 C30 N6 178.9(5) . .
O3 C31 C32 C40 6.6(9) . .
N6 C31 C32 C40 -172.1(4) . .
O3 C31 C32 C33 179.8(5) . .
N6 C31 C32 C33 1.1(5) . .
C31 C32 C33 N7 -0.4(6) . .
C40 C32 C33 N7 172.4(5) . .
C31 C32 C33 C34 179.3(5) . .
C40 C32 C33 C34 -8.0(9) . .
N7 C33 C34 C39 113.6(5) . .
C32 C33 C34 C39 -66.1(8) . .
N7 C33 C34 C35 -61.5(6) . .
C32 C33 C34 C35 118.8(6) . .
C39 C34 C35 C36 0.9(8) . .
C33 C34 C35 C36 176.2(5) . .
C34 C35 C36 C37 -0.4(9) . .
C35 C36 C37 C38 0.0(9) . .
C36 C37 C38 C39 -0.2(9) . .
C37 C38 C39 C34 0.8(9) . .
C35 C34 C39 C38 -1.1(8) . .
C33 C34 C39 C38 -176.2(5) . .
C31 C32 C40 N8 -6.5(7) . .
C33 C32 C40 N8 -177.9(5) . .
C31 C32 C40 C41 172.8(5) . .
C33 C32 C40 C41 1.4(8) . .
N8 C40 C41 C42 -76.6(6) . .
C32 C40 C41 C42 104.0(5) . .
N9 C43 C44 C45 26.3(7) . .
O4 C43 C44 C45 -157.7(4) . .
N9 C43 C44 C48 -151.2(5) . .
O4 C43 C44 C48 24.8(7) . .
C48 C44 C45 C46 5.3(7) . .
C43 C44 C45 C46 -172.3(4) . .
C44 C45 C46 N10 0.3(8) . .
N10 C47 C48 C44 2.8(8) . .
C45 C44 C48 C47 -6.7(7) . .
C43 C44 C48 C47 170.9(5) . .
C54 C49 C50 C51 0.6(9) . .
C49 C50 C51 C52 0.9(9) . .
C50 C51 C52 C53 -1.3(10) . .
C51 C52 C53 C54 0.0(10) . .
C50 C49 C54 C53 -1.9(8) . .
C50 C49 C54 N11 176.2(5) . .
C52 C53 C54 C49 1.5(9) . .
C52 C53 C54 N11 -176.6(5) . .
O5 C55 C56 C57 177.9(5) . .
N11 C55 C56 C57 -3.5(5) . .
O5 C55 C56 C64 -8.7(8) . .
N11 C55 C56 C64 169.8(4) . .
C55 C56 C57 N12 3.5(5) . .
C64 C56 C57 N12 -169.5(4) . .
C55 C56 C57 C58 -171.2(5) . .
C64 C56 C57 C58 15.8(9) . .
N12 C57 C58 C63 91.3(6) . .
C56 C57 C58 C63 -94.1(7) . .
N12 C57 C58 C59 -84.0(6) . .
C56 C57 C58 C59 90.6(7) . .
C63 C58 C59 C60 0.9(8) . .
C57 C58 C59 C60 176.4(5) . .
C58 C59 C60 C61 -1.5(9) . .
C59 C60 C61 C62 1.4(10) . .
C60 C61 C62 C63 -0.7(9) . .
C59 C58 C63 C62 -0.2(8) . .
C57 C58 C63 C62 -175.6(5) . .
C61 C62 C63 C58 0.2(9) . .
C55 C56 C64 N13 6.7(7) . .
C57 C56 C64 N13 178.3(4) . .
C55 C56 C64 C65 -173.4(4) . .
C57 C56 C64 C65 -1.7(7) . .
N13 C64 C65 C66 87.5(5) . .
C56 C64 C65 C66 -92.4(5) . .
O6 C67 C68 C69 -161.6(4) . .
N14 C67 C68 C69 17.7(6) . .
O6 C67 C68 C72 17.2(6) . .
N14 C67 C68 C72 -163.5(4) . .
C72 C68 C69 C70 2.3(7) . .
C67 C68 C69 C70 -178.9(4) . .
C68 C69 C70 N15 -0.3(7) . .
N15 C71 C72 C68 -0.2(7) . .
C69 C68 C72 C71 -2.0(7) . .
C67 C68 C72 C71 179.1(4) . .
N16 C73 C74 C75 -0.4(10) . .
C73 C74 C75 C76 -1.9(9) . .
C73 C74 C75 C75 179.5(7) . 3_766
C74 C75 C76 C77 2.0(10) . .
C75 C75 C76 C77 -179.4(7) 3_766 .
C75 C76 C77 N16 0.3(12) . .
O1 C7 N1 N2 177.4(4) . .
C8 C7 N1 N2 -1.6(6) . .
O1 C7 N1 C6 9.4(8) . .
C8 C7 N1 C6 -169.7(5) . .
C1 C6 N1 C7 -33.8(8) . .
C5 C6 N1 C7 145.0(5) . .
C1 C6 N1 N2 159.0(5) . .
C5 C6 N1 N2 -22.2(7) . .
C8 C9 N2 N1 -1.8(6) . .
C10 C9 N2 N1 179.9(4) . .
C7 N1 N2 C9 2.1(5) . .
C6 N1 N2 C9 171.3(4) . .
C8 C16 N3 N4 -176.4(4) . .
C17 C16 N3 N4 0.8(6) . .
C8 C16 N3 Zn1 5.6(6) . .
C17 C16 N3 Zn1 -177.2(3) . .
O1 Zn1 N3 C16 -10.3(4) . .
N16 Zn1 N3 C16 -104.9(4) . .
O4 Zn1 N3 C16 89.5(4) . .
O2 Zn1 N3 C16 168.1(4) . .
O1 Zn1 N3 N4 171.7(3) . .
N16 Zn1 N3 N4 77.2(4) . .
O4 Zn1 N3 N4 -88.5(3) . .
O2 Zn1 N3 N4 -9.9(3) . .
O2 C19 N4 N3 0.5(7) . .
C20 C19 N4 N3 -179.3(4) . .
C16 N3 N4 C19 -169.6(4) . .
Zn1 N3 N4 C19 8.7(5) . .
C21 C22 N5 C23 3.3(7) . .
C21 C22 N5 Zn3 -172.2(4) . 4_565
C24 C23 N5 C22 -1.5(7) . .
C24 C23 N5 Zn3 173.8(4) . 4_565
O3 C31 N6 N7 179.6(4) . .
C32 C31 N6 N7 -1.6(5) . .
O3 C31 N6 C30 -0.4(7) . .
C32 C31 N6 C30 178.4(4) . .
C25 C30 N6 C31 -44.7(7) . .
C29 C30 N6 C31 136.5(5) . .
C25 C30 N6 N7 135.2(5) . .
C29 C30 N6 N7 -43.6(7) . .
C32 C33 N7 N6 -0.5(5) . .
C34 C33 N7 N6 179.7(4) . .
C31 N6 N7 C33 1.3(5) . .
C30 N6 N7 C33 -178.7(4) . .
C32 C40 N8 N9 174.3(4) . .
C41 C40 N8 N9 -5.1(6) . .
C32 C40 N8 Zn2 -1.9(7) . .
C41 C40 N8 Zn2 178.8(3) . .
O3 Zn2 N8 C40 7.6(4) . .
O4 Zn2 N8 C40 -173.4(5) . .
N15 Zn2 N8 C40 110.2(4) 2_646 .
O2 Zn2 N8 C40 -99.6(4) . .
O3 Zn2 N8 N9 -168.5(3) . .
O4 Zn2 N8 N9 10.6(3) . .
N15 Zn2 N8 N9 -65.9(4) 2_646 .
O2 Zn2 N8 N9 84.3(3) . .
O4 C43 N9 N8 -2.5(7) . .
C44 C43 N9 N8 173.1(4) . .
C40 N8 N9 C43 175.1(4) . .
Zn2 N8 N9 C43 -8.1(5) . .
C48 C47 N10 C46 2.6(7) . .
C48 C47 N10 Zn3 -175.2(4) . .
C45 C46 N10 C47 -4.2(7) . .
C45 C46 N10 Zn3 173.6(4) . .
O5 Zn3 N10 C47 -161.5(4) . .
N13 Zn3 N10 C47 -68.6(4) . .
O6 Zn3 N10 C47 11.1(4) . .
N5 Zn3 N10 C47 105.2(4) 4_666 .
O5 Zn3 N10 C46 20.7(4) . .
N13 Zn3 N10 C46 113.7(4) . .
O6 Zn3 N10 C46 -166.6(4) . .
N5 Zn3 N10 C46 -72.5(4) 4_666 .
O5 C55 N11 N12 -178.7(4) . .
C56 C55 N11 N12 2.6(5) . .
O5 C55 N11 C54 14.4(7) . .
C56 C55 N11 C54 -164.3(4) . .
C49 C54 N11 C55 -40.7(7) . .
C53 C54 N11 C55 137.4(5) . .
C49 C54 N11 N12 153.2(5) . .
C53 C54 N11 N12 -28.7(7) . .
C56 C57 N12 N11 -2.0(5) . .
C58 C57 N12 N11 173.7(4) . .
C55 N11 N12 C57 -0.5(5) . .
C54 N11 N12 C57 167.6(4) . .
C56 C64 N13 N14 -172.5(4) . .
C65 C64 N13 N14 7.5(6) . .
C56 C64 N13 Zn3 1.4(6) . .
C65 C64 N13 Zn3 -178.6(3) . .
O5 Zn3 N13 C64 -5.8(4) . .
N10 Zn3 N13 C64 -98.8(4) . .
O6 Zn3 N13 C64 170.1(4) . .
N5 Zn3 N13 C64 90.0(4) 4_666 .
O5 Zn3 N13 N14 168.2(3) . .
N10 Zn3 N13 N14 75.2(3) . .
O6 Zn3 N13 N14 -15.8(3) . .
N5 Zn3 N13 N14 -96.0(3) 4_666 .
O6 C67 N14 N13 3.8(6) . .
C68 C67 N14 N13 -175.5(4) . .
C64 N13 N14 C67 -172.9(4) . .
Zn3 N13 N14 C67 12.1(4) . .
C69 C70 N15 C71 -1.9(7) . .
C69 C70 N15 Zn2 157.5(4) . 2_656
C72 C71 N15 C70 2.1(7) . .
C72 C71 N15 Zn2 -157.6(4) . 2_656
C74 C73 N16 C77 2.6(9) . .
C74 C73 N16 Zn1 -173.5(5) . .
C76 C77 N16 C73 -2.6(10) . .
C76 C77 N16 Zn1 173.8(6) . .
N3 Zn1 N16 C73 -112.2(5) . .
O1 Zn1 N16 C73 152.1(5) . .
O4 Zn1 N16 C73 52.9(5) . .
O2 Zn1 N16 C73 -31.6(5) . .
N3 Zn1 N16 C77 71.8(6) . .
O1 Zn1 N16 C77 -24.0(5) . .
O4 Zn1 N16 C77 -123.2(5) . .
O2 Zn1 N16 C77 152.3(5) . .
N1 C7 O1 Zn1 177.7(3) . .
C8 C7 O1 Zn1 -3.5(8) . .
N3 Zn1 O1 C7 8.5(4) . .
N16 Zn1 O1 C7 146.5(4) . .
O4 Zn1 O1 C7 -99.7(4) . .
N4 C19 O2 Zn2 98.1(5) . .
C20 C19 O2 Zn2 -82.1(4) . .
N4 C19 O2 Zn1 -8.2(6) . .
C20 C19 O2 Zn1 171.6(3) . .
O3 Zn2 O2 C19 84.6(3) . .
N8 Zn2 O2 C19 -177.1(3) . .
O4 Zn2 O2 C19 -106.6(3) . .
N15 Zn2 O2 C19 -12.6(3) 2_646 .
O3 Zn2 O2 Zn1 -163.53(12) . .
N8 Zn2 O2 Zn1 -65.18(16) . .
O4 Zn2 O2 Zn1 5.32(12) . .
N15 Zn2 O2 Zn1 99.32(14) 2_646 .
N3 Zn1 O2 C19 9.2(3) . .
N16 Zn1 O2 C19 -128.5(3) . .
O4 Zn1 O2 C19 118.6(3) . .
N3 Zn1 O2 Zn2 -114.88(15) . .
N16 Zn1 O2 Zn2 107.46(16) . .
O4 Zn1 O2 Zn2 -5.47(12) . .
N6 C31 O3 Zn2 -178.8(3) . .
C32 C31 O3 Zn2 2.7(8) . .
N8 Zn2 O3 C31 -7.4(4) . .
O4 Zn2 O3 C31 -11.5(8) . .
N15 Zn2 O3 C31 -155.6(4) 2_646 .
O2 Zn2 O3 C31 110.4(4) . .
N9 C43 O4 Zn1 -102.3(5) . .
C44 C43 O4 Zn1 82.1(4) . .
N9 C43 O4 Zn2 11.3(6) . .
C44 C43 O4 Zn2 -164.3(3) . .
N3 Zn1 O4 C43 -159.0(3) . .
O1 Zn1 O4 C43 -62.6(3) . .
N16 Zn1 O4 C43 31.5(4) . .
O2 Zn1 O4 C43 125.0(3) . .
N3 Zn1 O4 Zn2 81.65(16) . .
O1 Zn1 O4 Zn2 178.03(14) . .
N16 Zn1 O4 Zn2 -87.90(17) . .
O2 Zn1 O4 Zn2 5.58(12) . .
O3 Zn2 O4 C43 -6.7(7) . .
N8 Zn2 O4 C43 -11.0(3) . .
N15 Zn2 O4 C43 137.5(3) 2_646 .
O2 Zn2 O4 C43 -130.9(3) . .
O3 Zn2 O4 Zn1 118.5(6) . .
N8 Zn2 O4 Zn1 114.25(16) . .
N15 Zn2 O4 Zn1 -97.30(15) 2_646 .
O2 Zn2 O4 Zn1 -5.68(13) . .
N11 C55 O5 Zn3 -176.9(3) . .
C56 C55 O5 Zn3 1.5(7) . .
N13 Zn3 O5 C55 4.3(3) . .
N10 Zn3 O5 C55 115.6(3) . .
O6 Zn3 O5 C55 -18.5(9) . .
N5 Zn3 O5 C55 -134.4(3) 4_666 .
N14 C67 O6 Zn3 -16.7(5) . .
C68 C67 O6 Zn3 162.6(3) . .
O5 Zn3 O6 C67 39.7(8) . .
N13 Zn3 O6 C67 16.4(3) . .
N10 Zn3 O6 C67 -94.2(3) . .
N5 Zn3 O6 C67 155.6(3) 4_666 .
