#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:57:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179872 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/68/7016867.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_7016867
loop_
_publ_author_name
'Ponsico, Sergio'
'Gulyas, Henrik'
'Martínez-Belmonte, Marta'
'Escudero-Adán, Eduardo C'
'Freixa, Zoraida'
'van Leeuwen, Piet W. N. M.'
_publ_section_title
;
 Zn(ii) Robson macrocycles as templates for chelating diphosphines.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10686
_journal_page_last               10697
_journal_paper_doi               10.1039/c1dt10905g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C60 H50 N4 O8 P2 Zn2'
_chemical_formula_weight         1147.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.119(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.819(5)
_cell_length_b                   6.9218(16)
_cell_length_c                   19.998(5)
_cell_measurement_reflns_used    2430
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.73
_cell_measurement_theta_min      3.14
_cell_volume                     2564.4(11)
_computing_cell_refinement       'Bruker APEX2 v2009.1-0'
_computing_data_collection       'Bruker APEX2 v2009.1-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_sigmaI/netI    0.1128
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19563
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         31.32
_diffrn_reflns_theta_min         3.12
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Version 2008/1 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         7959
_refine_ls_number_restraints     2273
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.1543
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0918P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                3735
_reflns_number_total             7959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10905g.txt
_cod_data_source_block           sp132_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_measurement_specimen_suppport' tag replaced with
'_diffrn_measurement_specimen_support'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2564.5(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7016867
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.03395(19) 0.7295(5) 0.08672(15) 0.0390(7) Uani 1 1 d . A .
C2 C 0.0067(2) 0.8998(5) 0.10259(15) 0.0410(8) Uani 1 1 d . . .
C3 C -0.0125(2) 1.0253(5) 0.15188(18) 0.0506(9) Uani 1 1 d . . .
H3 H 0.0130 1.1433 0.1614 0.061 Uiso 1 1 calc R . .
C4 C -0.0670(3) 0.9819(6) 0.18640(19) 0.0569(10) Uani 1 1 d . . .
C5 C -0.1061(2) 0.8152(5) 0.17021(17) 0.0515(9) Uani 1 1 d . . .
H5 H -0.1438 0.7848 0.1944 0.062 Uiso 1 1 calc R . .
C6 C -0.0924(2) 0.6897(5) 0.11975(15) 0.0424(8) Uani 1 1 d . . .
C7 C -0.0854(3) 1.1181(8) 0.2414(3) 0.0880(16) Uani 1 1 d . . .
H7A H -0.1377 1.1385 0.2344 0.132 Uiso 1 1 calc R . .
H7B H -0.0611 1.2423 0.2387 0.132 Uiso 1 1 calc R . .
H7C H -0.0692 1.0605 0.2863 0.132 Uiso 1 1 calc R . .
C8 C 0.0645(2) 0.9575(5) 0.06774(16) 0.0430(8) Uani 1 1 d . . .
H8 H 0.0779 1.0900 0.0695 0.052 Uiso 1 1 calc R . .
C9 C 0.1560(2) 0.9118(5) 0.0008(2) 0.0548(10) Uani 1 1 d D . .
H9A H 0.2012 0.9201 0.0344 0.066 Uiso 0.316(17) 1 calc PR A 1
H9B H 0.1439 1.0439 -0.0166 0.066 Uiso 0.316(17) 1 calc PR A 1
H9C H 0.1936 0.9754 0.0345 0.066 Uiso 0.684(17) 1 calc PR A 2
H9D H 0.1360 1.0099 -0.0334 0.066 Uiso 0.684(17) 1 calc PR A 2
C10 C 0.1689(12) 0.7874(13) -0.0568(7) 0.0554(17) Uani 0.316(17) 1 d PDU A 1
H10A H 0.1458 0.8469 -0.1002 0.066 Uiso 0.316(17) 1 calc PR A 1
H10B H 0.2215 0.7794 -0.0568 0.066 Uiso 0.316(17) 1 calc PR A 1
C10' C 0.1902(4) 0.7537(9) -0.0337(5) 0.0554(17) Uani 0.684(17) 1 d PDU A 2
H10C H 0.2049 0.8051 -0.0754 0.066 Uiso 0.684(17) 1 calc PR A 2
H10D H 0.2340 0.7074 -0.0032 0.066 Uiso 0.684(17) 1 calc PR A 2
C11 C -0.1375(2) 0.5184(5) 0.10394(17) 0.0500(9) Uani 1 1 d . . .
H11 H -0.1680 0.4840 0.1352 0.060 Uiso 1 1 calc R . .
N1 N 0.09844(16) 0.8438(4) 0.03515(13) 0.0410(7) Uani 1 1 d . A .
N2 N 0.13955(18) 0.5891(4) -0.05187(15) 0.0492(8) Uani 1 1 d D . .
O1 O -0.01717(14) 0.6123(4) 0.04105(12) 0.0508(6) Uani 1 1 d . . .
Zn1 Zn 0.08354(2) 0.55357(5) 0.025549(17) 0.04031(15) Uani 1 1 d D . .
P1 P 0.3728(2) 0.4144(7) 0.36523(16) 0.0512(10) Uani 0.45 1 d PDU B 1
O4 O 0.3573(6) 0.6155(12) 0.3681(4) 0.117(4) Uani 0.45 1 d PDU B 1
C19 C 0.4619(3) 0.3693(10) 0.3490(3) 0.060(2) Uani 0.45 1 d PGDU B 1
C20 C 0.4796(3) 0.2006(11) 0.3179(4) 0.074(3) Uani 0.45 1 d PGDU B 1
H20 H 0.4435 0.1063 0.3034 0.089 Uiso 0.45 1 calc PR B 1
C21 C 0.5500(4) 0.1701(14) 0.3080(4) 0.087(3) Uani 0.45 1 d PGDU B 1
H21 H 0.5620 0.0549 0.2867 0.105 Uiso 0.45 1 calc PR B 1
C22 C 0.6028(3) 0.3082(16) 0.3292(5) 0.101(4) Uani 0.45 1 d PGDU B 1
H22 H 0.6509 0.2873 0.3224 0.121 Uiso 0.45 1 calc PR B 1
C23 C 0.5851(3) 0.4768(14) 0.3603(5) 0.102(4) Uani 0.45 1 d PGDU B 1
H23 H 0.6212 0.5712 0.3748 0.122 Uiso 0.45 1 calc PR B 1
C24 C 0.5147(4) 0.5074(10) 0.3702(4) 0.095(3) Uani 0.45 1 d PGDU B 1
H24 H 0.5027 0.6226 0.3915 0.114 Uiso 0.45 1 calc PR B 1
C25 C 0.3663(3) 0.2788(8) 0.43906(18) 0.060(3) Uani 0.45 1 d PGDU B 1
C26 C 0.4159(3) 0.1401(9) 0.4677(2) 0.092(4) Uani 0.45 1 d PGDU B 1
H26 H 0.4584 0.1183 0.4492 0.111 Uiso 0.45 1 calc PR B 1
C27 C 0.4033(4) 0.0334(9) 0.5233(2) 0.094(4) Uani 0.45 1 d PGDU B 1
H27 H 0.4372 -0.0613 0.5429 0.112 Uiso 0.45 1 calc PR B 1
C28 C 0.3412(4) 0.0654(12) 0.5504(2) 0.079(4) Uani 0.45 1 d PGDU B 1
H28 H 0.3326 -0.0076 0.5884 0.095 Uiso 0.45 1 calc PR B 1
C29 C 0.2916(4) 0.2040(13) 0.5218(2) 0.076(3) Uani 0.45 1 d PGDU B 1
H29 H 0.2491 0.2258 0.5402 0.091 Uiso 0.45 1 calc PR B 1
C30 C 0.3041(3) 0.3107(10) 0.4661(2) 0.062(3) Uani 0.45 1 d PGDU B 1
H30 H 0.2702 0.4054 0.4466 0.075 Uiso 0.45 1 calc PR B 1
C12 C 0.1878(4) 0.4608(8) 0.1379(3) 0.035(3) Uani 0.45 1 d PGDU B 1
C13 C 0.2263(3) 0.3297(7) 0.1931(2) 0.036(3) Uani 0.45 1 d PGDU B 1
C14 C 0.2151(4) 0.1326(7) 0.1919(3) 0.037(3) Uani 0.45 1 d PGDU B 1
H14 H 0.1829 0.0765 0.1551 0.044 Uiso 0.45 1 calc PR B 1
C15 C 0.2497(5) 0.0164(6) 0.2431(3) 0.046(4) Uani 0.45 1 d PGDU B 1
H15 H 0.2409 -0.1188 0.2419 0.055 Uiso 0.45 1 calc PR B 1
C16 C 0.2977(3) 0.0973(6) 0.2965(2) 0.052(3) Uani 0.45 1 d PGDU B 1
H16 H 0.3220 0.0164 0.3316 0.063 Uiso 0.45 1 calc PR B 1
C17 C 0.3106(2) 0.2973(7) 0.29920(18) 0.044(2) Uani 0.45 1 d PGDU B 1
C18 C 0.2749(3) 0.4107(6) 0.2459(2) 0.045(3) Uani 0.45 1 d PGDU B 1
H18 H 0.2840 0.5457 0.2459 0.054 Uiso 0.45 1 calc PR B 1
O2 O 0.1352(5) 0.3885(9) 0.0983(3) 0.042(4) Uani 0.45 1 d PGDU B 1
O3 O 0.2090(5) 0.6283(8) 0.1350(3) 0.040(3) Uani 0.45 1 d PGDU B 1
P1Y P 0.3699(4) 0.3630(10) 0.3659(3) 0.106(3) Uani 0.35 1 d PDU C 2
O4Y O 0.3518(7) 0.5609(14) 0.3732(5) 0.164(7) Uani 0.35 1 d PDU C 2
C19Y C 0.4613(4) 0.3319(15) 0.3537(4) 0.096(4) Uani 0.35 1 d PDU C 2
C20Y C 0.4780(5) 0.248(2) 0.2951(6) 0.106(5) Uani 0.35 1 d PDU C 2
H20Y H 0.4405 0.1987 0.2613 0.128 Uiso 0.35 1 calc PR C 2
C21Y C 0.5494(5) 0.237(2) 0.2861(7) 0.111(5) Uani 0.35 1 d PDU C 2
H21Y H 0.5615 0.1667 0.2488 0.133 Uiso 0.35 1 calc PR C 2
C22Y C 0.6032(4) 0.328(3) 0.3318(8) 0.107(5) Uani 0.35 1 d PDU C 2
H22Y H 0.6512 0.3329 0.3230 0.128 Uiso 0.35 1 calc PR C 2
C23Y C 0.5866(4) 0.412(3) 0.3903(7) 0.124(5) Uani 0.35 1 d PDU C 2
H23Y H 0.6240 0.4608 0.4242 0.149 Uiso 0.35 1 calc PR C 2
C24Y C 0.5151(5) 0.425(2) 0.3990(6) 0.114(5) Uani 0.35 1 d PDU C 2
H24Y H 0.5029 0.4963 0.4359 0.137 Uiso 0.35 1 calc PR C 2
C25Y C 0.3604(5) 0.2095(11) 0.4347(3) 0.089(4) Uani 0.35 1 d PDU C 2
C26Y C 0.3928(7) 0.0294(13) 0.4467(6) 0.093(4) Uani 0.35 1 d PDU C 2
H26Y H 0.4246 -0.0164 0.4182 0.112 Uiso 0.35 1 calc PR C 2
C27Y C 0.3787(8) -0.0837(14) 0.5002(6) 0.096(4) Uani 0.35 1 d PDU C 2
H27Y H 0.4015 -0.2057 0.5090 0.115 Uiso 0.35 1 calc PR C 2
C28Y C 0.3310(9) -0.0181(18) 0.5410(7) 0.110(5) Uani 0.35 1 d PDU C 2
H28Y H 0.3178 -0.0999 0.5750 0.132 Uiso 0.35 1 calc PR C 2
C29Y C 0.3028(10) 0.168(2) 0.5320(8) 0.113(5) Uani 0.35 1 d PDU C 2
H29Y H 0.2763 0.2204 0.5640 0.136 Uiso 0.35 1 calc PR C 2
C30Y C 0.3133(9) 0.2757(18) 0.4760(8) 0.098(4) Uani 0.35 1 d PDU C 2
H30Y H 0.2885 0.3946 0.4660 0.117 Uiso 0.35 1 calc PR C 2
C12Y C 0.1931(8) 0.4458(14) 0.1350(6) 0.056(4) Uani 0.35 1 d PDU C 2
C13Y C 0.2286(8) 0.3063(10) 0.1889(6) 0.055(4) Uani 0.35 1 d PDU C 2
C14Y C 0.2169(11) 0.1097(11) 0.1833(7) 0.057(4) Uani 0.35 1 d PDU C 2
H14Y H 0.1862 0.0594 0.1443 0.069 Uiso 0.35 1 calc PR C 2
C15Y C 0.2491(11) -0.0144(10) 0.2331(8) 0.063(4) Uani 0.35 1 d PDU C 2
H15Y H 0.2384 -0.1486 0.2299 0.075 Uiso 0.35 1 calc PR C 2
C16Y C 0.2973(11) 0.0569(9) 0.2882(7) 0.065(4) Uani 0.35 1 d PDU C 2
H16Y H 0.3203 -0.0295 0.3222 0.078 Uiso 0.35 1 calc PR C 2
C17Y C 0.3125(5) 0.2557(9) 0.2942(4) 0.063(3) Uani 0.35 1 d PDU C 2
C18Y C 0.2754(9) 0.3786(10) 0.2447(6) 0.059(4) Uani 0.35 1 d PDU C 2
H18Y H 0.2823 0.5142 0.2493 0.071 Uiso 0.35 1 calc PR C 2
O2Y O 0.1334(10) 0.394(2) 0.1010(10) 0.055(5) Uani 0.35 1 d PDU C 2
O3Y O 0.2221(9) 0.6030(18) 0.1294(9) 0.082(6) Uani 0.35 1 d PDU C 2
P1X P 0.3558(5) 0.4616(14) 0.3666(5) 0.088(3) Uani 0.20 1 d PDU D 3
O4X O 0.3216(8) 0.644(2) 0.3714(8) 0.144(8) Uani 0.20 1 d PDU D 3
C19X C 0.4470(6) 0.4860(17) 0.3533(7) 0.104(5) Uani 0.20 1 d PDU D 3
C20X C 0.4810(8) 0.344(3) 0.3212(16) 0.110(5) Uani 0.20 1 d PDU D 3
H20X H 0.4559 0.2289 0.3058 0.132 Uiso 0.20 1 calc PR D 3
C21X C 0.5517(8) 0.371(3) 0.3115(15) 0.125(5) Uani 0.20 1 d PDU D 3
H21X H 0.5755 0.2726 0.2907 0.150 Uiso 0.20 1 calc PR D 3
C22X C 0.5877(8) 0.542(3) 0.3325(14) 0.127(6) Uani 0.20 1 d PDU D 3
H22X H 0.6340 0.5664 0.3216 0.153 Uiso 0.20 1 calc PR D 3
C23X C 0.5557(8) 0.677(3) 0.3693(15) 0.135(7) Uani 0.20 1 d PDU D 3
H23X H 0.5818 0.7883 0.3871 0.162 Uiso 0.20 1 calc PR D 3
C24X C 0.4854(9) 0.648(3) 0.3800(14) 0.127(6) Uani 0.20 1 d PDU D 3
H24X H 0.4636 0.7398 0.4055 0.152 Uiso 0.20 1 calc PR D 3
C25X C 0.3603(5) 0.307(2) 0.4378(5) 0.085(5) Uani 0.20 1 d PDU D 3
C26X C 0.4239(6) 0.250(3) 0.4796(8) 0.089(5) Uani 0.20 1 d PDU D 3
H26X H 0.4692 0.2783 0.4669 0.107 Uiso 0.20 1 calc PR D 3
C27X C 0.4213(8) 0.153(4) 0.5400(9) 0.106(6) Uani 0.20 1 d PDU D 3
H27X H 0.4646 0.1090 0.5675 0.127 Uiso 0.20 1 calc PR D 3
C28X C 0.3552(9) 0.121(4) 0.5600(8) 0.100(6) Uani 0.20 1 d PDU D 3
H28X H 0.3535 0.0720 0.6040 0.120 Uiso 0.20 1 calc PR D 3
C29X C 0.2916(8) 0.161(4) 0.5152(10) 0.090(5) Uani 0.20 1 d PDU D 3
H29X H 0.2465 0.1202 0.5256 0.108 Uiso 0.20 1 calc PR D 3
C30X C 0.2941(6) 0.260(4) 0.4553(9) 0.077(5) Uani 0.20 1 d PDU D 3
H30X H 0.2506 0.2961 0.4263 0.092 Uiso 0.20 1 calc PR D 3
C12X C 0.1782(13) 0.4572(14) 0.1370(10) 0.051(5) Uani 0.20 1 d PDU D 3
C13X C 0.2214(10) 0.3338(15) 0.1920(8) 0.050(5) Uani 0.20 1 d PDU D 3
C14X C 0.2057(14) 0.1410(16) 0.1995(11) 0.044(5) Uani 0.20 1 d PDU D 3
H14X H 0.1682 0.0819 0.1683 0.052 Uiso 0.20 1 calc PR D 3
C15X C 0.2436(14) 0.0335(15) 0.2516(11) 0.049(4) Uani 0.20 1 d PDU D 3
H15X H 0.2356 -0.1017 0.2537 0.058 Uiso 0.20 1 calc PR D 3
C16X C 0.2939(12) 0.1233(13) 0.3011(9) 0.050(4) Uani 0.20 1 d PDU D 3
H16X H 0.3188 0.0497 0.3380 0.060 Uiso 0.20 1 calc PR D 3
C17X C 0.3081(6) 0.3220(15) 0.2972(5) 0.072(5) Uani 0.20 1 d PDU D 3
C18X C 0.2747(12) 0.421(2) 0.2392(8) 0.056(5) Uani 0.20 1 d PDU D 3
H18X H 0.2887 0.5501 0.2319 0.068 Uiso 0.20 1 calc PR D 3
O2X O 0.1348(19) 0.3696(19) 0.0922(14) 0.047(6) Uani 0.20 1 d PDU D 3
O3X O 0.1899(14) 0.6322(15) 0.1371(12) 0.070(7) Uani 0.20 1 d PDU D 3
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 C6 120.9(3) . .
O1 C1 C2 119.3(3) . .
C6 C1 C2 119.8(3) . .
C3 C2 C1 118.4(3) . .
C3 C2 C8 118.3(3) . .
C1 C2 C8 123.1(3) . .
C4 C3 C2 121.8(3) . .
C3 C4 C5 118.9(3) . .
C3 C4 C7 120.8(4) . .
C5 C4 C7 120.3(4) . .
C4 C5 C6 122.3(4) . .
C5 C6 C1 118.6(3) . .
C5 C6 C11 119.3(3) . .
C1 C6 C11 122.0(3) . .
N1 C8 C2 124.5(3) . .
N1 C9 C10 114.4(5) . .
N1 C9 C10' 113.3(3) . .
C10 C9 C10' 23.2(7) . .
N2 C10 C9 111.5(4) . .
N2 C10' C9 111.3(4) . .
N2 C11 C6 125.7(3) 3_565 .
C8 N1 C9 121.7(3) . .
C8 N1 Zn1 126.2(2) . .
C9 N1 Zn1 112.1(2) . .
C11 N2 C10' 124.9(4) 3_565 .
C11 N2 C10 116.2(4) 3_565 .
C10' N2 C10 23.3(7) . .
C11 N2 Zn1 127.3(3) 3_565 .
C10' N2 Zn1 107.6(3) . .
C10 N2 Zn1 114.2(3) . .
C1 O1 Zn1 125.8(2) . .
C1 O1 Zn1 128.3(2) . 3_565
Zn1 O1 Zn1 105.88(11) . 3_565
O2 Zn1 O2X 5.2(9) . .
O2 Zn1 O2Y 2.3(10) . .
O2X Zn1 O2Y 7.3(17) . .
O2 Zn1 O1 111.1(3) . .
O2X Zn1 O1 112.9(14) . .
O2Y Zn1 O1 109.2(8) . .
O2 Zn1 O1 109.0(2) . 3_565
O2X Zn1 O1 104.6(4) . 3_565
O2Y Zn1 O1 110.1(4) . 3_565
O1 Zn1 O1 74.12(11) . 3_565
O2 Zn1 N1 117.5(2) . .
O2X Zn1 N1 122.2(4) . .
O2Y Zn1 N1 116.2(5) . .
O1 Zn1 N1 84.49(11) . .
O1 Zn1 N1 133.17(11) 3_565 .
O2 Zn1 N2 112.2(3) . .
O2X Zn1 N2 109.6(14) . .
O2Y Zn1 N2 114.2(8) . .
O1 Zn1 N2 136.02(12) . .
O1 Zn1 N2 84.83(11) 3_565 .
N1 Zn1 N2 82.59(11) . .
O4 P1 C25 116.1(4) . .
O4 P1 C19 112.5(5) . .
C25 P1 C19 105.2(3) . .
O4 P1 C17 111.0(3) . .
C25 P1 C17 104.0(2) . .
C19 P1 C17 107.3(2) . .
C20 C19 C24 120.0 . .
C20 C19 P1 122.2(3) . .
C24 C19 P1 117.8(3) . .
C19 C20 C21 120.0 . .
C22 C21 C20 120.0 . .
C21 C22 C23 120.0 . .
C24 C23 C22 120.0 . .
C23 C24 C19 120.0 . .
C26 C25 C30 120.0 . .
C26 C25 P1 124.7(2) . .
C30 C25 P1 115.2(2) . .
C27 C26 C25 120.0 . .
C26 C27 C28 120.0 . .
C29 C28 C27 120.0 . .
C30 C29 C28 120.0 . .
C29 C30 C25 120.0 . .
O3 C12 O2 124.8 . .
O3 C12 C13 118.8 . .
O2 C12 C13 116.4 . .
C14 C13 C18 119.4 . .
C14 C13 C12 121.9 . .
C18 C13 C12 118.7 . .
C15 C14 C13 121.0 . .
C14 C15 C16 119.8 . .
C15 C16 C17 120.7 . .
C18 C17 C16 117.9 . .
C18 C17 P1 118.12(16) . .
C16 C17 P1 123.98(17) . .
C13 C18 C17 121.2 . .
C12 O2 Zn1 117.8(3) . .
O4Y P1Y C25Y 116.0(4) . .
O4Y P1Y C19Y 112.4(5) . .
C25Y P1Y C19Y 105.3(3) . .
O4Y P1Y C17Y 111.0(3) . .
C25Y P1Y C17Y 104.1(2) . .
C19Y P1Y C17Y 107.3(3) . .
C20Y C19Y C24Y 119.66(14) . .
C20Y C19Y P1Y 121.9(3) . .
C24Y C19Y P1Y 117.5(3) . .
C21Y C20Y C19Y 119.94(14) . .
C20Y C21Y C22Y 119.93(15) . .
C21Y C22Y C23Y 119.78(15) . .
C24Y C23Y C22Y 119.88(15) . .
C23Y C24Y C19Y 119.93(14) . .
C26Y C25Y C30Y 119.95(11) . .
C26Y C25Y P1Y 124.8(2) . .
C30Y C25Y P1Y 115.2(2) . .
C25Y C26Y C27Y 120.03(12) . .
C26Y C27Y C28Y 119.91(13) . .
C27Y C28Y C29Y 119.82(15) . .
C30Y C29Y C28Y 119.77(16) . .
C25Y C30Y C29Y 119.83(14) . .
O3Y C12Y O2Y 124.71(16) . .
O3Y C12Y C13Y 118.77(15) . .
O2Y C12Y C13Y 116.43(15) . .
C14Y C13Y C18Y 119.34(11) . .
C14Y C13Y C12Y 121.88(13) . .
C18Y C13Y C12Y 118.76(13) . .
C15Y C14Y C13Y 120.98(13) . .
C14Y C15Y C16Y 119.76(13) . .
C15Y C16Y C17Y 120.71(12) . .
C18Y C17Y C16Y 117.78(12) . .
C18Y C17Y P1Y 118.0(2) . .
C16Y C17Y P1Y 123.9(2) . .
C13Y C18Y C17Y 121.24(12) . .
C12Y O2Y Zn1 121.0(5) . .
O4X P1X C25X 116.0(4) . .
O4X P1X C19X 112.5(5) . .
C25X P1X C19X 105.3(3) . .
O4X P1X C17X 110.9(4) . .
C25X P1X C17X 104.0(2) . .
C19X P1X C17X 107.4(3) . .
C20X C19X C24X 119.92(14) . .
C20X C19X P1X 122.2(3) . .
C24X C19X P1X 117.8(3) . .
C19X C20X C21X 119.92(13) . .
C22X C21X C20X 119.93(14) . .
C23X C22X C21X 119.88(16) . .
C22X C23X C24X 119.92(14) . .
C23X C24X C19X 119.93(13) . .
C26X C25X C30X 119.93(11) . .
C26X C25X P1X 124.6(2) . .
C30X C25X P1X 115.1(2) . .
C27X C26X C25X 120.00(13) . .
C26X C27X C28X 119.82(15) . .
C27X C28X C29X 119.74(17) . .
C30X C29X C28X 119.80(16) . .
C29X C30X C25X 119.96(14) . .
O3X C12X O2X 124.72(18) . .
O3X C12X C13X 118.77(16) . .
O2X C12X C13X 116.43(15) . .
C14X C13X C18X 119.25(12) . .
C14X C13X C12X 121.86(16) . .
C18X C13X C12X 118.71(14) . .
C15X C14X C13X 120.93(15) . .
C14X C15X C16X 119.72(15) . .
C15X C16X C17X 120.64(13) . .
C18X C17X C16X 117.62(11) . .
C18X C17X P1X 117.9(2) . .
C16X C17X P1X 123.8(2) . .
C13X C18X C17X 121.11(15) . .
C12X O2X Zn1 110.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.301(4) .
C1 C6 1.406(5) .
C1 C2 1.411(5) .
C2 C3 1.408(5) .
C2 C8 1.448(5) .
C3 C4 1.366(6) .
C4 C5 1.377(5) .
C4 C7 1.534(6) .
C5 C6 1.390(5) .
C6 C11 1.461(5) .
C8 N1 1.264(4) .
C9 N1 1.458(5) .
C9 C10 1.493(7) .
C9 C10' 1.498(6) .
C10 N2 1.489(6) .
C10' N2 1.488(5) .
C11 N2 1.275(4) 3_565
N1 Zn1 2.033(3) .
N2 C11 1.275(4) 3_565
N2 Zn1 2.035(3) .
O1 Zn1 2.015(3) .
O1 Zn1 2.017(2) 3_565
Zn1 O2 1.967(3) .
Zn1 O2X 1.969(4) .
Zn1 O2Y 1.969(4) .
Zn1 O1 2.017(2) 3_565
P1 O4 1.425(7) .
P1 C25 1.772(4) .
P1 C19 1.792(5) .
P1 C17 1.796(3) .
C19 C20 1.3900 .
C19 C24 1.3900 .
C20 C21 1.3900 .
C21 C22 1.3900 .
C22 C23 1.3900 .
C23 C24 1.3900 .
C25 C26 1.3900 .
C25 C30 1.3900 .
C26 C27 1.3900 .
C27 C28 1.3900 .
C28 C29 1.3900 .
C29 C30 1.3900 .
C12 O3 1.2310 .
C12 O2 1.2578 .
C12 C13 1.5119 .
C13 C14 1.3798 .
C13 C18 1.3885 .
C14 C15 1.3728 .
C15 C16 1.3899 .
C16 C17 1.4056 .
C17 C18 1.3965 .
P1Y O4Y 1.425(7) .
P1Y C25Y 1.772(4) .
P1Y C19Y 1.792(5) .
P1Y C17Y 1.796(3) .
C19Y C20Y 1.3909(9) .
C19Y C24Y 1.3912(10) .
C20Y C21Y 1.3902(10) .
C21Y C22Y 1.3903(10) .
C22Y C23Y 1.3904(10) .
C23Y C24Y 1.3902(10) .
C25Y C26Y 1.3899(9) .
C25Y C30Y 1.3904(9) .
C26Y C27Y 1.3901(9) .
C27Y C28Y 1.3903(9) .
C28Y C29Y 1.3906(10) .
C29Y C30Y 1.3904(9) .
C12Y O3Y 1.2313(9) .
C12Y O2Y 1.2580(9) .
C12Y C13Y 1.5120(9) .
C13Y C14Y 1.3799(9) .
C13Y C18Y 1.3886(9) .
C14Y C15Y 1.3728(9) .
C15Y C16Y 1.3899(9) .
C16Y C17Y 1.4059(9) .
C17Y C18Y 1.3969(9) .
P1X O4X 1.426(7) .
P1X C25X 1.772(4) .
P1X C19X 1.791(5) .
P1X C17X 1.796(3) .
C19X C20X 1.3902(9) .
C19X C24X 1.3904(9) .
C20X C21X 1.3903(10) .
C21X C22X 1.3902(10) .
C22X C23X 1.3902(9) .
C23X C24X 1.3902(10) .
C25X C26X 1.3903(9) .
C25X C30X 1.3904(9) .
C26X C27X 1.3902(10) .
C27X C28X 1.3905(10) .
C28X C29X 1.3906(10) .
C29X C30X 1.3901(10) .
C12X O3X 1.2313(10) .
C12X O2X 1.2580(9) .
C12X C13X 1.5120(9) .
C13X C14X 1.3801(9) .
C13X C18X 1.3889(9) .
C14X C15X 1.3729(10) .
C15X C16X 1.3900(9) .
C16X C17X 1.4063(9) .
C17X C18X 1.3974(9) .
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
O1 C1 C2 C3 179.6(3) . .
C6 C1 C2 C3 0.4(5) . .
O1 C1 C2 C8 3.5(5) . .
C6 C1 C2 C8 -175.8(3) . .
C1 C2 C3 C4 3.0(5) . .
C8 C2 C3 C4 179.3(4) . .
C2 C3 C4 C5 -3.0(6) . .
C2 C3 C4 C7 178.1(4) . .
C3 C4 C5 C6 -0.3(6) . .
C7 C4 C5 C6 178.6(4) . .
C4 C5 C6 C1 3.5(6) . .
C4 C5 C6 C11 -178.2(4) . .
O1 C1 C6 C5 177.2(3) . .
C2 C1 C6 C5 -3.5(5) . .
O1 C1 C6 C11 -1.0(5) . .
C2 C1 C6 C11 178.3(3) . .
C3 C2 C8 N1 162.5(3) . .
C1 C2 C8 N1 -21.4(5) . .
N1 C9 C10 N2 -20.1(19) . .
C10' C9 C10 N2 72.5(7) . .
N1 C9 C10' N2 25.6(9) . .
C10 C9 C10' N2 -72.3(7) . .
C5 C6 C11 N2 166.9(4) . 3_565
C1 C6 C11 N2 -14.9(6) . 3_565
C2 C8 N1 C9 179.6(3) . .
C2 C8 N1 Zn1 -2.1(5) . .
C10 C9 N1 C8 -155.7(10) . .
C10' C9 N1 C8 178.9(5) . .
C10 C9 N1 Zn1 25.8(11) . .
C10' C9 N1 Zn1 0.4(6) . .
C9 C10' N2 C11 147.0(5) . 3_565
C9 C10' N2 C10 72.0(7) . .
C9 C10' N2 Zn1 -38.7(8) . .
C9 C10 N2 C11 169.2(10) . 3_565
C9 C10 N2 C10' -72.9(7) . .
C9 C10 N2 Zn1 5.1(19) . .
C6 C1 O1 Zn1 -144.5(3) . .
C2 C1 O1 Zn1 36.2(4) . .
C6 C1 O1 Zn1 33.0(4) . 3_565
C2 C1 O1 Zn1 -146.3(3) . 3_565
C1 O1 Zn1 O2 73.3(3) . .
Zn1 O1 Zn1 O2 -104.7(2) 3_565 .
C1 O1 Zn1 O2X 78.5(6) . .
Zn1 O1 Zn1 O2X -99.4(6) 3_565 .
C1 O1 Zn1 O2Y 71.8(6) . .
Zn1 O1 Zn1 O2Y -106.2(5) 3_565 .
C1 O1 Zn1 O1 178.0(3) . 3_565
Zn1 O1 Zn1 O1 0.0 3_565 3_565
C1 O1 Zn1 N1 -44.1(3) . .
Zn1 O1 Zn1 N1 137.91(13) 3_565 .
C1 O1 Zn1 N2 -117.5(3) . .
Zn1 O1 Zn1 N2 64.55(18) 3_565 .
C8 N1 Zn1 O2 -84.9(5) . .
C9 N1 Zn1 O2 93.5(4) . .
C8 N1 Zn1 O2X -87.6(17) . .
C9 N1 Zn1 O2X 90.8(17) . .
C8 N1 Zn1 O2Y -82.7(10) . .
C9 N1 Zn1 O2Y 95.7(9) . .
C8 N1 Zn1 O1 26.0(3) . .
C9 N1 Zn1 O1 -155.5(2) . .
C8 N1 Zn1 O1 88.1(3) . 3_565
C9 N1 Zn1 O1 -93.4(3) . 3_565
C8 N1 Zn1 N2 163.9(3) . .
C9 N1 Zn1 N2 -17.7(2) . .
C11 N2 Zn1 O2 88.1(4) 3_565 .
C10' N2 Zn1 O2 -86.0(5) . .
C10 N2 Zn1 O2 -110.0(11) . .
C11 N2 Zn1 O2X 83.3(6) 3_565 .
C10' N2 Zn1 O2X -90.8(6) . .
C10 N2 Zn1 O2X -114.8(11) . .
C11 N2 Zn1 O2Y 89.4(6) 3_565 .
C10' N2 Zn1 O2Y -84.7(6) . .
C10 N2 Zn1 O2Y -108.7(12) . .
C11 N2 Zn1 O1 -81.0(4) 3_565 .
C10' N2 Zn1 O1 104.9(4) . .
C10 N2 Zn1 O1 80.9(11) . .
C11 N2 Zn1 O1 -20.3(4) 3_565 3_565
C10' N2 Zn1 O1 165.6(4) . 3_565
C10 N2 Zn1 O1 141.6(11) . 3_565
C11 N2 Zn1 N1 -155.1(4) 3_565 .
C10' N2 Zn1 N1 30.8(4) . .
C10 N2 Zn1 N1 6.8(11) . .
O4 P1 C19 C20 -153.7(5) . .
C25 P1 C19 C20 79.1(5) . .
C17 P1 C19 C20 -31.3(5) . .
O4 P1 C19 C24 28.0(5) . .
C25 P1 C19 C24 -99.3(4) . .
C17 P1 C19 C24 150.4(4) . .
C24 C19 C20 C21 0.0 . .
P1 C19 C20 C21 -178.3(5) . .
C19 C20 C21 C22 0.0 . .
C20 C21 C22 C23 0.0 . .
C21 C22 C23 C24 0.0 . .
C22 C23 C24 C19 0.0 . .
C20 C19 C24 C23 0.0 . .
P1 C19 C24 C23 178.4(5) . .
O4 P1 C25 C26 -136.4(4) . .
C19 P1 C25 C26 -11.4(3) . .
C17 P1 C25 C26 101.4(2) . .
O4 P1 C25 C30 47.4(5) . .
C19 P1 C25 C30 172.4(3) . .
C17 P1 C25 C30 -74.9(3) . .
C30 C25 C26 C27 0.0 . .
P1 C25 C26 C27 -176.04(16) . .
C25 C26 C27 C28 0.0 . .
C26 C27 C28 C29 0.0 . .
C27 C28 C29 C30 0.0 . .
C28 C29 C30 C25 0.0 . .
C26 C25 C30 C29 0.0 . .
P1 C25 C30 C29 176.40(15) . .
O3 C12 C13 C14 -167.3 . .
O2 C12 C13 C14 13.3 . .
O3 C12 C13 C18 12.0 . .
O2 C12 C13 C18 -167.3 . .
C18 C13 C14 C15 1.7 . .
C12 C13 C14 C15 -178.9 . .
C13 C14 C15 C16 -0.9 . .
C14 C15 C16 C17 0.7 . .
C15 C16 C17 C18 -1.3 . .
C15 C16 C17 P1 -178.8(2) . .
O4 P1 C17 C18 22.3(5) . .
C25 P1 C17 C18 147.84(19) . .
C19 P1 C17 C18 -101.0(3) . .
O4 P1 C17 C16 -160.1(5) . .
C25 P1 C17 C16 -34.6(4) . .
C19 P1 C17 C16 76.6(3) . .
C14 C13 C18 C17 -2.3 . .
C12 C13 C18 C17 178.3 . .
C16 C17 C18 C13 2.1 . .
P1 C17 C18 C13 179.8(2) . .
O3 C12 O2 Zn1 0.9(4) . .
C13 C12 O2 Zn1 -179.9(4) . .
O2X Zn1 O2 C12 136(15) . .
O2Y Zn1 O2 C12 -74(13) . .
O1 Zn1 O2 C12 -112.3(3) . .
O1 Zn1 O2 C12 168.0(2) 3_565 .
N1 Zn1 O2 C12 -17.4(5) . .
N2 Zn1 O2 C12 75.8(4) . .
O4Y P1Y C19Y C20Y -118.8(10) . .
C25Y P1Y C19Y C20Y 114.0(10) . .
C17Y P1Y C19Y C20Y 3.5(10) . .
O4Y P1Y C19Y C24Y 50.1(10) . .
C25Y P1Y C19Y C24Y -77.1(9) . .
C17Y P1Y C19Y C24Y 172.4(9) . .
C24Y C19Y C20Y C21Y 8(2) . .
P1Y C19Y C20Y C21Y 176.4(12) . .
C19Y C20Y C21Y C22Y -7(2) . .
C20Y C21Y C22Y C23Y 7(2) . .
C21Y C22Y C23Y C24Y -8(2) . .
C22Y C23Y C24Y C19Y 8(2) . .
C20Y C19Y C24Y C23Y -8.2(19) . .
P1Y C19Y C24Y C23Y -177.3(12) . .
O4Y P1Y C25Y C26Y -161.5(10) . .
C19Y P1Y C25Y C26Y -36.5(10) . .
C17Y P1Y C25Y C26Y 76.3(10) . .
O4Y P1Y C25Y C30Y 22.3(13) . .
C19Y P1Y C25Y C30Y 147.3(12) . .
C17Y P1Y C25Y C30Y -99.9(12) . .
C30Y C25Y C26Y C27Y -1(2) . .
P1Y C25Y C26Y C27Y -176.6(11) . .
C25Y C26Y C27Y C28Y 1(2) . .
C26Y C27Y C28Y C29Y -6(2) . .
C27Y C28Y C29Y C30Y 10(2) . .
C26Y C25Y C30Y C29Y 5(2) . .
P1Y C25Y C30Y C29Y -179.1(12) . .
C28Y C29Y C30Y C25Y -9(2) . .
O3Y C12Y C13Y C14Y -155(2) . .
O2Y C12Y C13Y C14Y 28(2) . .
O3Y C12Y C13Y C18Y 23(2) . .
O2Y C12Y C13Y C18Y -153.5(19) . .
C18Y C13Y C14Y C15Y 2(3) . .
C12Y C13Y C14Y C15Y -179.2(18) . .
C13Y C14Y C15Y C16Y -4(3) . .
C14Y C15Y C16Y C17Y 1(3) . .
C15Y C16Y C17Y C18Y 3(2) . .
C15Y C16Y C17Y P1Y 176.2(16) . .
O4Y P1Y C17Y C18Y 18.9(12) . .
C25Y P1Y C17Y C18Y 144.3(11) . .
C19Y P1Y C17Y C18Y -104.3(11) . .
O4Y P1Y C17Y C16Y -154.7(14) . .
C25Y P1Y C17Y C16Y -29.3(14) . .
C19Y P1Y C17Y C16Y 82.0(14) . .
C14Y C13Y C18Y C17Y 2(3) . .
C12Y C13Y C18Y C17Y -176.7(13) . .
C16Y C17Y C18Y C13Y -4(2) . .
P1Y C17Y C18Y C13Y -178.2(13) . .
O3Y C12Y O2Y Zn1 7(3) . .
C13Y C12Y O2Y Zn1 -176.3(14) . .
O2 Zn1 O2Y C12Y 93(13) . .
O2X Zn1 O2Y C12Y 114(14) . .
O1 Zn1 O2Y C12Y -125.0(18) . .
O1 Zn1 O2Y C12Y 155.4(17) 3_565 .
N1 Zn1 O2Y C12Y -32(2) . .
N2 Zn1 O2Y C12Y 62(2) . .
O4X P1X C19X C20X -153.8(18) . .
C25X P1X C19X C20X 78.9(18) . .
C17X P1X C19X C20X -31.5(18) . .
O4X P1X C19X C24X 29.9(18) . .
C25X P1X C19X C24X -97.3(17) . .
C17X P1X C19X C24X 152.2(17) . .
C24X C19X C20X C21X -4(4) . .
P1X C19X C20X C21X 179(2) . .
C19X C20X C21X C22X -2(4) . .
C20X C21X C22X C23X 7(3) . .
C21X C22X C23X C24X -6(4) . .
C22X C23X C24X C19X -1(4) . .
C20X C19X C24X C23X 6(3) . .
P1X C19X C24X C23X -178(2) . .
O4X P1X C25X C26X -114.8(14) . .
C19X P1X C25X C26X 10.3(13) . .
C17X P1X C25X C26X 123.1(13) . .
O4X P1X C25X C30X 57.9(14) . .
C19X P1X C25X C30X -177.0(13) . .
C17X P1X C25X C30X -64.2(13) . .
C30X C25X C26X C27X -2(2) . .
P1X C25X C26X C27X 170.1(18) . .
C25X C26X C27X C28X -3(3) . .
C26X C27X C28X C29X 9(3) . .
C27X C28X C29X C30X -10(3) . .
C28X C29X C30X C25X 5(3) . .
C26X C25X C30X C29X 1(3) . .
P1X C25X C30X C29X -172(2) . .
O3X C12X C13X C14X 173(3) . .
O2X C12X C13X C14X -11(3) . .
O3X C12X C13X C18X -3(3) . .
O2X C12X C13X C18X 174(3) . .
C18X C13X C14X C15X -2(3) . .
C12X C13X C14X C15X -177(3) . .
C13X C14X C15X C16X 6(4) . .
C14X C15X C16X C17X -2(4) . .
C15X C16X C17X C18X -5(2) . .
C15X C16X C17X P1X 166(2) . .
O4X P1X C17X C18X 33.7(13) . .
C25X P1X C17X C18X 159.1(12) . .
C19X P1X C17X C18X -89.6(12) . .
O4X P1X C17X C16X -137.2(15) . .
C25X P1X C17X C16X -11.8(14) . .
C19X P1X C17X C16X 99.5(15) . .
C14X C13X C18X C17X -6(3) . .
C12X C13X C18X C17X 170(2) . .
C16X C17X C18X C13X 9.3(16) . .
P1X C17X C18X C13X -162.1(16) . .
O3X C12X O2X Zn1 -4(4) . .
C13X C12X O2X Zn1 180(2) . .
O2 Zn1 O2X C12X -31(13) . .
O2Y Zn1 O2X C12X -40(10) . .
O1 Zn1 O2X C12X -101(3) . .
O1 Zn1 O2X C12X -180(2) 3_565 .
N1 Zn1 O2X C12X -3(4) . .
N2 Zn1 O2X C12X 90(3) . .
