#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:53:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179429 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/26/4332672.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332672
loop_
_publ_author_name
'Du, Zi-Yi'
'Xu, Hai-Bing'
'Mao, Jiang-Gao'
_publ_section_title
;
 Three Novel Zinc(II) Sulfonate−Phosphonates with Tetranuclear or
 Hexanuclear Cluster Units
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6424
_journal_page_last               6430
_journal_paper_doi               10.1021/ic0606577
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C120 H102 N16 O35 P4 S4 Zn6'
_chemical_formula_weight         2972.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.8160(10)
_cell_angle_beta                 98.7310(10)
_cell_angle_gamma                114.9320(10)
_cell_formula_units_Z            1
_cell_length_a                   13.9916(4)
_cell_length_b                   14.0668(4)
_cell_length_c                   17.5288(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3014.26(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       'narrow frame method'
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16299
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1518
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         11203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.285
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0797
_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)+(0.0000P)²+14.9731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                9027
_reflns_number_total             11203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0606577sup2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'psi scan' changed to
'psi-scan' 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 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'trclinic' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3014.25(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332672
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 1.02104(6) 0.55038(6) 0.86705(4) 0.02577(17) Uani 1 1 d .
Zn2 Zn 0.81215(6) 0.50921(6) 0.95902(4) 0.02688(17) Uani 1 1 d .
Zn3 Zn 0.76194(6) 0.50290(6) 0.60229(4) 0.03354(19) Uani 1 1 d .
S1 S 0.41137(17) 0.10484(16) 0.72396(15) 0.0560(6) Uani 1 1 d .
S2 S 0.8917(2) -0.01603(17) 0.77580(16) 0.0672(7) Uani 1 1 d .
P1 P 0.78252(13) 0.47588(13) 0.77342(9) 0.0260(3) Uani 1 1 d .
P2 P 0.93170(12) 0.35897(12) 0.95592(9) 0.0228(3) Uani 1 1 d .
N1 N 0.6898(5) 0.5545(5) 0.5086(3) 0.0400(14) Uani 1 1 d .
N2 N 0.6228(4) 0.3545(5) 0.5342(3) 0.0388(14) Uani 1 1 d .
N3 N 0.9078(4) 0.6523(4) 0.6364(3) 0.0360(13) Uani 1 1 d .
N4 N 0.8802(5) 0.4497(5) 0.5883(3) 0.0365(13) Uani 1 1 d .
N5 N 1.1205(5) 0.7115(4) 0.8618(3) 0.0410(14) Uani 1 1 d .
N6 N 1.1454(4) 0.5368(4) 0.8166(3) 0.0315(12) Uani 1 1 d .
N7 N 0.7853(4) 0.6278(5) 1.0247(3) 0.0342(13) Uani 1 1 d .
N8 N 0.6602(4) 0.4154(5) 0.9938(3) 0.0352(13) Uani 1 1 d .
C1 C 0.7182(5) 0.3307(5) 0.7530(3) 0.0287(13) Uani 1 1 d .
C2 C 0.6083(6) 0.2776(5) 0.7494(4) 0.0367(16) Uani 1 1 d .
H2A H 0.5719 0.3171 0.7631 0.044 Uiso 1 1 calc R
C3 C 0.5514(6) 0.1661(5) 0.7257(4) 0.0351(15) Uani 1 1 d .
C4 C 0.6051(6) 0.1076(6) 0.7046(4) 0.0433(17) Uani 1 1 d .
H4A H 0.5673 0.0331 0.6878 0.052 Uiso 1 1 calc R
C5 C 0.7139(6) 0.1589(6) 0.7082(4) 0.0450(18) Uani 1 1 d .
H5A H 0.7497 0.1187 0.6945 0.054 Uiso 1 1 calc R
C6 C 0.7714(6) 0.2697(6) 0.7319(4) 0.0418(17) Uani 1 1 d .
H6A H 0.8453 0.3037 0.7339 0.050 Uiso 1 1 calc R
C7 C 0.8600(5) 0.2143(5) 0.9197(4) 0.0285(14) Uani 1 1 d .
C8 C 0.8978(5) 0.1616(5) 0.8680(4) 0.0350(15) Uani 1 1 d .
H8A H 0.9609 0.2009 0.8523 0.042 Uiso 1 1 calc R
C9 C 0.8418(6) 0.0510(5) 0.8400(4) 0.0431(17) Uani 1 1 d .
C10 C 0.7472(7) -0.0085(6) 0.8621(5) 0.056(2) Uani 1 1 d .
H10A H 0.7101 -0.0827 0.8434 0.068 Uiso 1 1 calc R
C11 C 0.7087(7) 0.0433(6) 0.9118(5) 0.060(2) Uani 1 1 d .
H11A H 0.6445 0.0043 0.9264 0.072 Uiso 1 1 calc R
C12 C 0.7655(6) 0.1545(5) 0.9405(4) 0.0432(17) Uani 1 1 d .
H12A H 0.7388 0.1887 0.9744 0.052 Uiso 1 1 calc R
C13 C 0.7213(7) 0.6529(7) 0.4959(5) 0.054(2) Uani 1 1 d .
H13A H 0.7841 0.7081 0.5296 0.065 Uiso 1 1 calc R
C14 C 0.6662(8) 0.6790(8) 0.4351(5) 0.062(2) Uani 1 1 d .
H14A H 0.6912 0.7496 0.4291 0.074 Uiso 1 1 calc R
C15 C 0.5755(8) 0.5986(8) 0.3851(5) 0.063(3) Uani 1 1 d .
H15A H 0.5374 0.6140 0.3444 0.075 Uiso 1 1 calc R
C16 C 0.5389(6) 0.4927(8) 0.3944(4) 0.050(2) Uani 1 1 d .
C17 C 0.4457(7) 0.4035(9) 0.3431(5) 0.065(3) Uani 1 1 d .
H17A H 0.4064 0.4152 0.3008 0.078 Uiso 1 1 calc R
C18 C 0.4135(7) 0.3039(9) 0.3545(5) 0.065(3) Uani 1 1 d .
H18A H 0.3523 0.2478 0.3200 0.078 Uiso 1 1 calc R
C19 C 0.4716(6) 0.2811(7) 0.4193(4) 0.051(2) Uani 1 1 d .
C20 C 0.4399(7) 0.1805(8) 0.4361(5) 0.067(3) Uani 1 1 d .
H20A H 0.3791 0.1217 0.4035 0.081 Uiso 1 1 calc R
C21 C 0.4975(7) 0.1672(7) 0.5004(5) 0.061(2) Uani 1 1 d .
H21A H 0.4762 0.0999 0.5123 0.073 Uiso 1 1 calc R
C22 C 0.5894(6) 0.2569(7) 0.5481(5) 0.054(2) Uani 1 1 d .
H22A H 0.6287 0.2473 0.5916 0.064 Uiso 1 1 calc R
C23 C 0.5641(6) 0.3673(6) 0.4702(4) 0.0399(17) Uani 1 1 d .
C24 C 0.5987(6) 0.4730(6) 0.4576(4) 0.0406(17) Uani 1 1 d .
C25 C 0.9217(6) 0.7510(6) 0.6630(5) 0.0489(19) Uani 1 1 d .
H25A H 0.8621 0.7604 0.6721 0.059 Uiso 1 1 calc R
C26 C 1.0212(7) 0.8412(7) 0.6778(6) 0.065(2) Uani 1 1 d .
H26A H 1.0270 0.9094 0.6945 0.078 Uiso 1 1 calc R
C27 C 1.1097(7) 0.8291(7) 0.6679(5) 0.060(2) Uani 1 1 d .
H27A H 1.1766 0.8891 0.6775 0.072 Uiso 1 1 calc R
C28 C 1.1006(6) 0.7266(6) 0.6432(4) 0.0448(18) Uani 1 1 d .
C29 C 1.1899(6) 0.7065(7) 0.6330(4) 0.051(2) Uani 1 1 d .
H29A H 1.2582 0.7641 0.6405 0.061 Uiso 1 1 calc R
C30 C 1.1772(6) 0.6067(8) 0.6128(4) 0.052(2) Uani 1 1 d .
H30A H 1.2373 0.5960 0.6074 0.063 Uiso 1 1 calc R
C31 C 1.0736(6) 0.5148(7) 0.5990(4) 0.0429(18) Uani 1 1 d .
C32 C 1.0559(7) 0.4085(8) 0.5781(4) 0.056(2) Uani 1 1 d .
H32A H 1.1139 0.3935 0.5745 0.067 Uiso 1 1 calc R
C33 C 0.9535(8) 0.3266(7) 0.5629(4) 0.055(2) Uani 1 1 d .
H33A H 0.9416 0.2556 0.5496 0.066 Uiso 1 1 calc R
C34 C 0.8668(7) 0.3500(6) 0.5675(4) 0.0485(19) Uani 1 1 d .
H34A H 0.7971 0.2936 0.5556 0.058 Uiso 1 1 calc R
C35 C 0.9830(6) 0.5319(5) 0.6048(4) 0.0336(15) Uani 1 1 d .
C36 C 0.9971(5) 0.6390(5) 0.6283(4) 0.0342(15) Uani 1 1 d .
C37 C 1.1021(8) 0.7964(6) 0.8783(5) 0.058(2) Uani 1 1 d .
H37A H 1.0365 0.7865 0.8903 0.069 Uiso 1 1 calc R
C38 C 1.1778(10) 0.8995(7) 0.8782(6) 0.081(3) Uani 1 1 d .
H38A H 1.1624 0.9573 0.8901 0.097 Uiso 1 1 calc R
C39 C 1.2737(9) 0.9160(8) 0.8608(6) 0.081(3) Uani 1 1 d .
H39A H 1.3251 0.9854 0.8626 0.097 Uiso 1 1 calc R
C40 C 1.2959(6) 0.8294(7) 0.8402(5) 0.054(2) Uani 1 1 d .
C41 C 1.3900(7) 0.8359(9) 0.8152(6) 0.073(3) Uani 1 1 d .
H41A H 1.4443 0.9030 0.8151 0.087 Uiso 1 1 calc R
C42 C 1.4027(7) 0.7476(10) 0.7918(6) 0.076(3) Uani 1 1 d .
H42A H 1.4661 0.7552 0.7769 0.091 Uiso 1 1 calc R
C43 C 1.3200(6) 0.6418(8) 0.7893(4) 0.052(2) Uani 1 1 d .
C44 C 1.3218(7) 0.5460(9) 0.7587(5) 0.063(3) Uani 1 1 d .
H44A H 1.3808 0.5483 0.7393 0.076 Uiso 1 1 calc R
C45 C 1.2381(7) 0.4481(8) 0.7567(4) 0.056(2) Uani 1 1 d .
H45A H 1.2386 0.3842 0.7353 0.067 Uiso 1 1 calc R
C46 C 1.1512(6) 0.4482(6) 0.7881(4) 0.0417(17) Uani 1 1 d .
H46A H 1.0951 0.3824 0.7887 0.050 Uiso 1 1 calc R
C47 C 1.2277(5) 0.6324(6) 0.8164(4) 0.0381(16) Uani 1 1 d .
C48 C 1.2155(6) 0.7271(6) 0.8415(4) 0.0392(16) Uani 1 1 d .
C49 C 0.8447(6) 0.7332(6) 1.0342(4) 0.0424(17) Uani 1 1 d .
H49A H 0.9028 0.7580 1.0101 0.051 Uiso 1 1 calc R
C50 C 0.8225(7) 0.8071(7) 1.0788(5) 0.061(2) Uani 1 1 d .
H50A H 0.8650 0.8803 1.0839 0.073 Uiso 1 1 calc R
C51 C 0.7378(7) 0.7729(7) 1.1157(5) 0.054(2) Uani 1 1 d .
H51A H 0.7247 0.8223 1.1477 0.065 Uiso 1 1 calc R
C52 C 0.6717(6) 0.6626(7) 1.1043(4) 0.0453(19) Uani 1 1 d .
C53 C 0.5773(6) 0.6175(7) 1.1360(4) 0.051(2) Uani 1 1 d .
H53A H 0.5595 0.6633 1.1677 0.061 Uiso 1 1 calc R
C54 C 0.5146(6) 0.5117(7) 1.1209(4) 0.049(2) Uani 1 1 d .
H54A H 0.4541 0.4854 1.1424 0.059 Uiso 1 1 calc R
C55 C 0.5384(6) 0.4369(6) 1.0721(4) 0.0412(17) Uani 1 1 d .
C56 C 0.4761(6) 0.3251(7) 1.0527(5) 0.051(2) Uani 1 1 d .
H56A H 0.4149 0.2936 1.0727 0.062 Uiso 1 1 calc R
C57 C 0.5049(6) 0.2622(7) 1.0045(5) 0.050(2) Uani 1 1 d .
H57A H 0.4634 0.1879 0.9910 0.061 Uiso 1 1 calc R
C58 C 0.5975(6) 0.3108(6) 0.9759(4) 0.0433(17) Uani 1 1 d .
H58A H 0.6159 0.2673 0.9425 0.052 Uiso 1 1 calc R
C59 C 0.6315(5) 0.4784(6) 1.0412(4) 0.0343(15) Uani 1 1 d .
C60 C 0.6991(5) 0.5926(6) 1.0575(4) 0.0358(16) Uani 1 1 d .
O11 O 0.7252(3) 0.5034(3) 0.7042(2) 0.0315(10) Uani 1 1 d .
O12 O 0.7578(3) 0.5153(3) 0.8502(2) 0.0313(10) Uani 1 1 d .
O13 O 0.9019(3) 0.5153(4) 0.7773(2) 0.0328(10) Uani 1 1 d .
O21 O 0.3650(5) 0.1629(6) 0.6825(5) 0.095(2) Uani 1 1 d .
O22 O 0.4073(6) 0.1211(5) 0.8067(4) 0.080(2) Uani 1 1 d .
O23 O 0.3708(5) -0.0077(5) 0.6868(4) 0.0750(19) Uani 1 1 d .
O31 O 1.0191(3) 0.3858(3) 1.0320(2) 0.0264(9) Uani 1 1 d .
O32 O 0.8467(3) 0.3912(3) 0.9773(3) 0.0336(10) Uani 1 1 d .
O33 O 0.9833(3) 0.4054(3) 0.8914(2) 0.0302(10) Uani 1 1 d .
O41 O 0.9044(10) -0.0941(8) 0.8158(7) 0.157(5) Uani 1 1 d .
O42 O 0.8106(6) -0.0648(8) 0.7037(5) 0.137(4) Uani 1 1 d .
O43 O 0.9907(6) 0.0608(5) 0.7656(4) 0.089(2) Uani 1 1 d .
O1W O 0.1462(8) 0.0102(10) 0.4455(6) 0.166(5) Uani 1 1 d .
O2W O 0.7304(6) 0.7126(5) 0.8466(4) 0.082(2) Uani 1 1 d .
O3W O 0.2893(8) -0.0822(7) 0.5132(5) 0.133(3) Uani 1 1 d .
O4W O 0.0612(8) 0.1436(8) 0.5327(6) 0.137(3) Uani 1 1 d .
O5W O 0.1636(7) 0.1734(8) 0.6873(5) 0.123(3) Uani 1 1 d .
O6W O 1.002(3) 0.950(3) 0.974(2) 0.250(18) Uani 0.50 1 d P
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O13 Zn1 O33 101.13(18) . .
O13 Zn1 N5 98.7(2) . .
O33 Zn1 N5 158.0(2) . .
O13 Zn1 N6 105.30(19) . .
O33 Zn1 N6 88.25(19) . .
N5 Zn1 N6 77.3(2) . .
O13 Zn1 O31 106.10(17) . 2_767
O33 Zn1 O31 96.01(16) . 2_767
N5 Zn1 O31 87.64(19) . 2_767
N6 Zn1 O31 146.80(18) . 2_767
O32 Zn2 O12 119.85(19) . .
O32 Zn2 N7 138.1(2) . .
O12 Zn2 N7 100.8(2) . .
O32 Zn2 O31 90.89(16) . 2_767
O12 Zn2 O31 96.72(17) . 2_767
N7 Zn2 O31 94.28(19) . 2_767
O32 Zn2 N8 84.82(19) . .
O12 Zn2 N8 101.91(19) . .
N7 Zn2 N8 76.7(2) . .
O31 Zn2 N8 160.51(18) 2_767 .
O11 Zn3 N4 115.32(19) . .
O11 Zn3 N3 97.4(2) . .
N4 Zn3 N3 78.7(2) . .
O11 Zn3 N1 123.03(19) . .
N4 Zn3 N1 121.6(2) . .
N3 Zn3 N1 92.9(2) . .
O11 Zn3 N2 98.8(2) . .
N4 Zn3 N2 96.0(2) . .
N3 Zn3 N2 163.6(2) . .
N1 Zn3 N2 76.5(2) . .
O21 S1 O23 115.5(5) . .
O21 S1 O22 111.0(5) . .
O23 S1 O22 112.5(4) . .
O21 S1 C3 106.5(3) . .
O23 S1 C3 105.9(3) . .
O22 S1 C3 104.4(4) . .
O43 S2 O42 112.4(5) . .
O43 S2 O41 112.6(6) . .
O42 S2 O41 112.3(7) . .
O43 S2 C9 108.2(4) . .
O42 S2 C9 106.1(4) . .
O41 S2 C9 104.6(4) . .
O13 P1 O12 113.9(2) . .
O13 P1 O11 112.5(2) . .
O12 P1 O11 109.3(2) . .
O13 P1 C1 108.5(3) . .
O12 P1 C1 107.4(3) . .
O11 P1 C1 104.7(3) . .
O33 P2 O32 116.1(2) . .
O33 P2 O31 110.7(2) . .
O32 P2 O31 108.9(2) . .
O33 P2 C7 107.0(3) . .
O32 P2 C7 105.0(3) . .
O31 P2 C7 108.9(3) . .
C13 N1 C24 117.6(7) . .
C13 N1 Zn3 128.5(6) . .
C24 N1 Zn3 113.8(5) . .
C22 N2 C23 117.7(6) . .
C22 N2 Zn3 128.2(5) . .
C23 N2 Zn3 114.1(5) . .
C25 N3 C36 117.9(6) . .
C25 N3 Zn3 129.8(5) . .
C36 N3 Zn3 112.4(4) . .
C34 N4 C35 118.2(6) . .
C34 N4 Zn3 128.6(5) . .
C35 N4 Zn3 113.2(4) . .
C37 N5 C48 118.1(7) . .
C37 N5 Zn1 127.8(6) . .
C48 N5 Zn1 114.1(5) . .
C46 N6 C47 118.2(6) . .
C46 N6 Zn1 127.8(5) . .
C47 N6 Zn1 114.0(4) . .
C49 N7 C60 118.7(6) . .
C49 N7 Zn2 125.0(5) . .
C60 N7 Zn2 116.3(5) . .
C58 N8 C59 117.9(6) . .
C58 N8 Zn2 129.6(5) . .
C59 N8 Zn2 112.5(5) . .
C2 C1 C6 118.5(6) . .
C2 C1 P1 118.1(5) . .
C6 C1 P1 122.9(5) . .
C1 C2 C3 121.1(6) . .
C4 C3 C2 119.5(7) . .
C4 C3 S1 122.5(5) . .
C2 C3 S1 118.0(5) . .
C5 C4 C3 120.1(6) . .
C4 C5 C6 120.9(7) . .
C5 C6 C1 119.9(7) . .
C12 C7 C8 118.5(6) . .
C12 C7 P2 120.8(5) . .
C8 C7 P2 120.7(5) . .
C9 C8 C7 120.3(6) . .
C10 C9 C8 120.6(7) . .
C10 C9 S2 119.2(5) . .
C8 C9 S2 120.2(6) . .
C11 C10 C9 119.2(7) . .
C10 C11 C12 120.2(7) . .
C7 C12 C11 121.2(7) . .
N1 C13 C14 124.2(9) . .
C15 C14 C13 118.1(8) . .
C14 C15 C16 120.6(8) . .
C15 C16 C24 117.9(8) . .
C15 C16 C17 123.8(8) . .
C24 C16 C17 118.3(8) . .
C18 C17 C16 121.7(8) . .
C17 C18 C19 121.5(8) . .
C20 C19 C23 117.7(7) . .
C20 C19 C18 124.2(8) . .
C23 C19 C18 118.0(8) . .
C21 C20 C19 120.2(8) . .
C20 C21 C22 118.8(8) . .
N2 C22 C21 123.1(8) . .
N2 C23 C19 122.5(7) . .
N2 C23 C24 117.1(6) . .
C19 C23 C24 120.4(7) . .
N1 C24 C16 121.5(7) . .
N1 C24 C23 118.4(6) . .
C16 C24 C23 120.1(7) . .
N3 C25 C26 122.9(7) . .
C27 C26 C25 119.5(8) . .
C26 C27 C28 120.0(7) . .
C27 C28 C36 117.5(7) . .
C27 C28 C29 123.6(7) . .
C36 C28 C29 119.0(7) . .
C30 C29 C28 120.9(7) . .
C29 C30 C31 122.0(7) . .
C32 C31 C35 117.2(7) . .
C32 C31 C30 124.3(7) . .
C35 C31 C30 118.5(7) . .
C33 C32 C31 120.1(7) . .
C32 C33 C34 119.6(8) . .
N4 C34 C33 122.3(8) . .
N4 C35 C31 122.7(6) . .
N4 C35 C36 118.0(6) . .
C31 C35 C36 119.4(6) . .
N3 C36 C28 122.2(6) . .
N3 C36 C35 117.7(6) . .
C28 C36 C35 120.2(6) . .
N5 C37 C38 122.1(9) . .
C39 C38 C37 120.1(9) . .
C38 C39 C40 120.4(8) . .
C39 C40 C48 116.5(8) . .
C39 C40 C41 125.3(9) . .
C48 C40 C41 118.1(9) . .
C42 C41 C40 121.8(8) . .
C41 C42 C43 121.3(9) . .
C44 C43 C47 116.4(8) . .
C44 C43 C42 125.0(8) . .
C47 C43 C42 118.6(9) . .
C45 C44 C43 121.3(7) . .
C44 C45 C46 117.5(8) . .
N6 C46 C45 123.2(8) . .
N6 C47 C43 123.3(7) . .
N6 C47 C48 117.2(6) . .
C43 C47 C48 119.4(7) . .
N5 C48 C40 122.8(7) . .
N5 C48 C47 116.4(6) . .
C40 C48 C47 120.7(7) . .
N7 C49 C50 121.8(7) . .
C51 C50 C49 120.4(8) . .
C50 C51 C52 118.9(7) . .
C51 C52 C60 117.2(7) . .
C51 C52 C53 123.9(7) . .
C60 C52 C53 118.9(8) . .
C54 C53 C52 121.6(7) . .
C53 C54 C55 121.5(7) . .
C56 C55 C59 116.6(7) . .
C56 C55 C54 125.0(7) . .
C59 C55 C54 118.3(7) . .
C57 C56 C55 120.1(7) . .
C56 C57 C58 119.1(8) . .
N8 C58 C57 123.2(7) . .
N8 C59 C55 123.1(7) . .
N8 C59 C60 116.8(6) . .
C55 C59 C60 120.1(6) . .
N7 C60 C52 122.9(7) . .
N7 C60 C59 117.5(6) . .
C52 C60 C59 119.6(7) . .
P1 O11 Zn3 123.5(3) . .
P1 O12 Zn2 128.7(3) . .
P1 O13 Zn1 129.9(3) . .
P2 O31 Zn1 110.7(2) . 2_767
P2 O31 Zn2 121.3(2) . 2_767
Zn1 O31 Zn2 105.87(17) 2_767 2_767
P2 O32 Zn2 133.0(3) . .
P2 O33 Zn1 129.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O13 1.949(4) .
Zn1 O33 2.004(4) .
Zn1 N5 2.126(6) .
Zn1 N6 2.132(5) .
Zn1 O31 2.133(4) 2_767
Zn2 O32 1.966(4) .
Zn2 O12 1.970(4) .
Zn2 N7 2.095(5) .
Zn2 O31 2.160(4) 2_767
Zn2 N8 2.209(6) .
Zn3 O11 1.932(4) .
Zn3 N4 2.116(6) .
Zn3 N3 2.147(6) .
Zn3 N1 2.164(6) .
Zn3 N2 2.182(6) .
S1 O21 1.443(7) .
S1 O23 1.451(6) .
S1 O22 1.451(7) .
S1 C3 1.770(7) .
S2 O43 1.409(7) .
S2 O42 1.425(8) .
S2 O41 1.437(9) .
S2 C9 1.774(7) .
P1 O13 1.509(4) .
P1 O12 1.530(4) .
P1 O11 1.536(4) .
P1 C1 1.806(6) .
P2 O33 1.510(4) .
P2 O32 1.518(4) .
P2 O31 1.548(4) .
P2 C7 1.813(6) .
N1 C13 1.326(9) .
N1 C24 1.371(9) .
N2 C22 1.321(9) .
N2 C23 1.367(9) .
N3 C25 1.324(9) .
N3 C36 1.364(8) .
N4 C34 1.324(9) .
N4 C35 1.367(9) .
N5 C37 1.327(9) .
N5 C48 1.365(9) .
N6 C46 1.319(9) .
N6 C47 1.352(8) .
N7 C49 1.330(9) .
N7 C60 1.347(8) .
N8 C58 1.318(9) .
N8 C59 1.356(8) .
C1 C2 1.384(9) .
C1 C6 1.401(9) .
C2 C3 1.392(9) .
C3 C4 1.379(9) .
C4 C5 1.370(10) .
C5 C6 1.384(10) .
C7 C12 1.371(9) .
C7 C8 1.394(9) .
C8 C9 1.388(9) .
C9 C10 1.383(10) .
C10 C11 1.372(11) .
C11 C12 1.396(10) .
C13 C14 1.401(11) .
C14 C15 1.357(13) .
C15 C16 1.397(12) .
C16 C24 1.416(10) .
C16 C17 1.429(12) .
C17 C18 1.332(13) .
C18 C19 1.447(12) .
C19 C20 1.382(12) .
C19 C23 1.404(10) .
C20 C21 1.365(12) .
C21 C22 1.401(11) .
C23 C24 1.417(10) .
C25 C26 1.388(11) .
C26 C27 1.351(12) .
C27 C28 1.394(11) .
C28 C36 1.405(9) .
C28 C29 1.424(11) .
C29 C30 1.328(11) .
C30 C31 1.436(11) .
C31 C32 1.393(11) .
C31 C35 1.402(9) .
C32 C33 1.363(12) .
C33 C34 1.396(11) .
C35 C36 1.426(9) .
C37 C38 1.390(12) .
C38 C39 1.352(15) .
C39 C40 1.393(13) .
C40 C48 1.411(10) .
C40 C41 1.421(13) .
C41 C42 1.346(14) .
C42 C43 1.439(13) .
C43 C44 1.393(12) .
C43 C47 1.403(10) .
C44 C45 1.372(13) .
C45 C46 1.408(10) .
C47 C48 1.433(10) .
C49 C50 1.384(10) .
C50 C51 1.374(11) .
C51 C52 1.397(11) .
C52 C60 1.407(9) .
C52 C53 1.438(11) .
C53 C54 1.333(11) .
C54 C55 1.445(10) .
C55 C56 1.400(11) .
C55 C59 1.410(9) .
C56 C57 1.363(11) .
C57 C58 1.393(10) .
C59 C60 1.439(10) .
O31 Zn1 2.133(4) 2_767
O31 Zn2 2.160(4) 2_767
O6W O6W 1.60(6) 2_777
