#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:34:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179536 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/05/4500573.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_4500573
loop_
_publ_author_name
'Yamada, Teppei'
'Iwakiri, Shoji'
'Hara, Takafumi'
'Kanaizuka, Katsuhiko'
'Kurmoo, Mohamedally'
'Kitagawa, Hiroshi'
_publ_section_title
;
 Porous Interpenetrating Metal−Organic Frameworks with Hierarchical
 Nodes
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1798
_journal_paper_doi               10.1021/cg1017278
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C48 H24 N2 O12 S2 Zn2'
_chemical_formula_weight         1015.66
_chemical_name_common            '[Zn2(sbpdc)2L1]'
_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                95.14
_cell_angle_beta                 90.32
_cell_angle_gamma                102.22
_cell_formula_units_Z            1
_cell_length_a                   17.830
_cell_length_b                   23.277
_cell_length_c                   24.071
_cell_measurement_temperature    293(2)
_cell_volume                     9721.449
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Bruker APEX-II CCD-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            97203
_diffrn_reflns_theta_full        25.54
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         1.31
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_type   'multi-scan, numerical'
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3984
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1783
_refine_ls_number_reflns         36116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0692P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                16957
_reflns_number_total             36116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1017278_si_004.cif
_cod_data_source_block           '[Zn2(sbpdc)2L1]_sq'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        9721.0
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4500573
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 0.79588(2) 0.752237(18) 0.481268(16) 0.01988(11) Uani 1 1 d .
Zn2 Zn 0.75726(3) 0.620856(18) 0.453710(16) 0.01980(11) Uani 1 1 d .
Zn3 Zn 1.29199(2) 0.748980(19) -0.035552(16) 0.02093(11) Uani 1 1 d .
Zn4 Zn 1.25898(3) 0.618336(19) -0.030423(17) 0.02270(12) Uani 1 1 d .
Zn5 Zn 0.01775(2) 0.065170(18) -0.001629(16) 0.01652(11) Uani 1 1 d .
Zn6 Zn 0.48147(2) -0.065355(18) -0.513629(16) 0.01656(11) Uani 1 1 d .
O1 O 0.71908(16) 0.72686(12) 0.54063(10) 0.0346(7) Uani 1 1 d .
O2 O 0.69188(17) 0.62921(12) 0.52158(11) 0.0384(8) Uani 1 1 d .
C1 C 0.6879(2) 0.6759(2) 0.54968(15) 0.0281(10) Uani 1 1 d .
C2 C 0.6395(2) 0.66875(18) 0.60126(16) 0.0313(10) Uani 1 1 d .
C3 C 0.6228(2) 0.7178(2) 0.63091(16) 0.0374(11) Uani 1 1 d .
H3A H 0.6399 0.7554 0.6194 0.045 Uiso 1 1 calc R
C4 C 0.6130(3) 0.6139(2) 0.61919(18) 0.0496(13) Uani 1 1 d .
H4A H 0.6249 0.5813 0.5988 0.059 Uiso 1 1 calc R
C5 C 0.5799(2) 0.7096(2) 0.67815(16) 0.0375(11) Uani 1 1 d .
C6 C 0.5689(3) 0.6051(2) 0.66695(18) 0.0520(14) Uani 1 1 d .
H6A H 0.5508 0.5673 0.6778 0.062 Uiso 1 1 calc R
C7 C 0.5535(3) 0.6534(2) 0.69695(18) 0.0413(12) Uani 1 1 d .
S1 S 0.55230(8) 0.76518(6) 0.72317(5) 0.0484(3) Uani 1 1 d .
O3 O 0.5024(2) 0.79340(15) 0.69469(14) 0.0672(11) Uani 1 1 d .
O4 O 0.6184(2) 0.80245(14) 0.75281(13) 0.0674(11) Uani 1 1 d .
C8 C 0.5083(3) 0.6559(2) 0.74787(17) 0.0402(11) Uani 1 1 d .
C9 C 0.5019(2) 0.71408(19) 0.76636(16) 0.0370(11) Uani 1 1 d .
C10 C 0.4753(3) 0.6102(2) 0.77757(19) 0.0547(14) Uani 1 1 d .
H10A H 0.4804 0.5720 0.7664 0.066 Uiso 1 1 calc R
C11 C 0.4595(2) 0.7265(2) 0.81242(16) 0.0372(11) Uani 1 1 d .
H11A H 0.4542 0.7647 0.8235 0.045 Uiso 1 1 calc R
C12 C 0.4336(3) 0.6215(2) 0.82500(18) 0.0466(13) Uani 1 1 d .
H12A H 0.4115 0.5907 0.8456 0.056 Uiso 1 1 calc R
C13 C 0.4251(2) 0.6785(2) 0.84143(17) 0.0391(11) Uani 1 1 d .
C14 C 0.3742(2) 0.6882(2) 0.88984(16) 0.0335(11) Uani 1 1 d .
O5 O 0.36662(16) 0.74005(13) 0.90374(11) 0.0372(7) Uani 1 1 d .
O6 O 0.34231(16) 0.64273(13) 0.91240(10) 0.0382(8) Uani 1 1 d .
O7 O 1.18260(15) 0.63391(12) 0.02777(10) 0.0321(7) Uani 1 1 d .
O8 O 1.21337(16) 0.73163(12) 0.02445(10) 0.0350(7) Uani 1 1 d .
C15 C 1.1789(2) 0.68525(19) 0.04485(15) 0.0275(10) Uani 1 1 d .
C16 C 1.1319(2) 0.69491(17) 0.09529(15) 0.0290(10) Uani 1 1 d .
C17 C 1.0905(3) 0.64767(19) 0.11983(16) 0.0423(12) Uani 1 1 d .
H17A H 1.0896 0.6092 0.1051 0.051 Uiso 1 1 calc R
C18 C 1.1321(3) 0.75243(19) 0.11761(17) 0.0461(13) Uani 1 1 d .
H18A H 1.1598 0.7842 0.1004 0.055 Uiso 1 1 calc R
C19 C 1.0501(3) 0.65880(18) 0.16691(17) 0.0426(12) Uani 1 1 d .
C20 C 1.0913(3) 0.7628(2) 0.16528(18) 0.0556(15) Uani 1 1 d .
H20A H 1.0913 0.8011 0.1799 0.067 Uiso 1 1 calc R
C21 C 1.0507(3) 0.71510(19) 0.19064(16) 0.0420(12) Uani 1 1 d .
S2 S 0.99029(13) 0.60598(6) 0.20490(7) 0.0878(6) Uani 1 1 d .
O9 O 0.9212(3) 0.5749(2) 0.17338(18) 0.149(3) Uani 1 1 d .
O10 O 1.0367(4) 0.5725(2) 0.2298(2) 0.199(4) Uani 1 1 d .
C22 C 1.0061(2) 0.71680(19) 0.24110(17) 0.0370(11) Uani 1 1 d .
C23 C 0.9712(3) 0.66106(19) 0.25517(18) 0.0460(13) Uani 1 1 d .
C24 C 0.9932(3) 0.76532(19) 0.27398(17) 0.0494(14) Uani 1 1 d .
H24A H 1.0156 0.8032 0.2655 0.059 Uiso 1 1 calc R
C25 C 0.9255(3) 0.65215(19) 0.30120(17) 0.0455(13) Uani 1 1 d .
H25A H 0.9024 0.6143 0.3094 0.055 Uiso 1 1 calc R
C26 C 0.9466(3) 0.75717(19) 0.31976(17) 0.0445(12) Uani 1 1 d .
H26A H 0.9362 0.7899 0.3409 0.053 Uiso 1 1 calc R
C27 C 0.9153(2) 0.70139(18) 0.33464(16) 0.0338(11) Uani 1 1 d .
C28 C 0.8657(2) 0.69420(19) 0.38466(16) 0.0282(10) Uani 1 1 d .
O11 O 0.83075(15) 0.64204(12) 0.39130(10) 0.0326(7) Uani 1 1 d .
O12 O 0.86239(16) 0.73954(12) 0.41486(10) 0.0360(7) Uani 1 1 d .
O13 O 0.87933(16) 0.74475(12) 0.53587(10) 0.0347(7) Uani 1 1 d .
O14 O 0.85143(16) 0.64755(12) 0.50878(10) 0.0370(8) Uani 1 1 d .
C29 C 0.8852(2) 0.6921(2) 0.53956(16) 0.0329(11) Uani 1 1 d .
C30 C 0.9335(2) 0.67911(19) 0.58710(17) 0.0365(11) Uani 1 1 d .
C31 C 0.9718(2) 0.72499(18) 0.62374(16) 0.0309(10) Uani 1 1 d .
H31A H 0.9715 0.7640 0.6184 0.037 Uiso 1 1 calc R
C32 C 0.9358(3) 0.6210(2) 0.59499(18) 0.0467(13) Uani 1 1 d .
H32A H 0.9109 0.5908 0.5692 0.056 Uiso 1 1 calc R
C33 C 1.0105(2) 0.71098(17) 0.66871(16) 0.0313(10) Uani 1 1 d .
C34 C 0.9739(3) 0.6075(2) 0.63980(18) 0.0506(13) Uani 1 1 d .
H34A H 0.9748 0.5684 0.6442 0.061 Uiso 1 1 calc R
C35 C 1.0110(3) 0.65173(19) 0.67839(18) 0.0399(11) Uani 1 1 d .
S3 S 1.06063(7) 0.75988(5) 0.72358(4) 0.0379(3) Uani 1 1 d .
O15 O 1.01033(18) 0.79047(13) 0.75538(12) 0.0495(8) Uani 1 1 d .
O16 O 1.13042(17) 0.79468(13) 0.70351(12) 0.0492(9) Uani 1 1 d .
C36 C 1.0504(2) 0.64693(18) 0.73061(16) 0.0327(10) Uani 1 1 d .
C37 C 1.0809(2) 0.70253(18) 0.76032(16) 0.0332(11) Uani 1 1 d .
C38 C 1.0604(2) 0.59622(18) 0.75336(17) 0.0372(11) Uani 1 1 d .
H38A H 1.0418 0.5590 0.7348 0.045 Uiso 1 1 calc R
C39 C 1.1200(2) 0.70819(18) 0.81017(16) 0.0333(10) Uani 1 1 d .
H39A H 1.1394 0.7453 0.8286 0.040 Uiso 1 1 calc R
C40 C 1.0985(2) 0.60265(19) 0.80407(16) 0.0373(11) Uani 1 1 d .
H40A H 1.1034 0.5687 0.8201 0.045 Uiso 1 1 calc R
C41 C 1.1303(2) 0.65745(18) 0.83292(15) 0.0292(10) Uani 1 1 d .
C42 C 1.1760(2) 0.6627(2) 0.88602(16) 0.0293(10) Uani 1 1 d .
O17 O 1.20674(16) 0.71414(12) 0.90531(11) 0.0351(7) Uani 1 1 d .
O18 O 1.18259(15) 0.61549(12) 0.90618(10) 0.0332(7) Uani 1 1 d .
O19 O 0.67381(15) 0.63468(12) 0.40239(10) 0.0343(7) Uani 1 1 d .
O20 O 0.70534(17) 0.73175(13) 0.42457(11) 0.0402(8) Uani 1 1 d .
C43 C 0.6714(2) 0.6868(2) 0.39556(16) 0.0320(10) Uani 1 1 d .
C44 C 0.6248(2) 0.69730(18) 0.34638(16) 0.0326(10) Uani 1 1 d .
C45 C 0.5846(3) 0.6501(2) 0.31140(18) 0.0476(13) Uani 1 1 d .
H45A H 0.5821 0.6113 0.3191 0.057 Uiso 1 1 calc R
C46 C 0.6261(3) 0.7543(2) 0.33448(19) 0.0569(15) Uani 1 1 d .
H46A H 0.6523 0.7857 0.3585 0.068 Uiso 1 1 calc R
C47 C 0.5487(3) 0.6629(2) 0.26517(19) 0.0521(14) Uani 1 1 d .
C48 C 0.5885(3) 0.7655(2) 0.2865(2) 0.0636(16) Uani 1 1 d .
H48A H 0.5901 0.8042 0.2789 0.076 Uiso 1 1 calc R
C49 C 0.5497(3) 0.71971(19) 0.25102(17) 0.0414(12) Uani 1 1 d .
S4 S 0.49570(17) 0.61093(7) 0.21312(9) 0.1247(10) Uani 1 1 d .
O21 O 0.5538(5) 0.5806(3) 0.1823(2) 0.245(5) Uani 1 1 d .
O22 O 0.4320(5) 0.5782(2) 0.2320(3) 0.262(6) Uani 1 1 d .
C50 C 0.5097(3) 0.7223(2) 0.19874(18) 0.0478(13) Uani 1 1 d .
C51 C 0.4752(3) 0.6664(2) 0.1731(2) 0.0629(16) Uani 1 1 d .
C52 C 0.5025(3) 0.7727(2) 0.17250(19) 0.0624(16) Uani 1 1 d .
C53 C 0.4349(3) 0.6573(2) 0.1228(2) 0.0653(17) Uani 1 1 d .
C54 C 0.4607(3) 0.7639(2) 0.12103(19) 0.0537(14) Uani 1 1 d .
C55 C 0.4259(2) 0.7068(2) 0.09793(16) 0.0344(11) Uani 1 1 d .
C56 C 0.3754(2) 0.6994(2) 0.04641(16) 0.0351(11) Uani 1 1 d .
O23 O 0.34062(17) 0.64789(14) 0.03091(11) 0.0419(8) Uani 1 1 d .
O24 O 0.37248(16) 0.74564(13) 0.02368(11) 0.0401(8) Uani 1 1 d .
O25 O 0.07181(15) -0.03866(11) 0.05815(10) 0.0274(6) Uani 1 1 d .
O26 O 0.09962(15) 0.05902(11) 0.05492(10) 0.0309(7) Uani 1 1 d .
C57 C 0.1048(2) 0.01292(18) 0.07629(15) 0.0252(10) Uani 1 1 d .
C58 C 0.1526(2) 0.02004(19) 0.12890(16) 0.0333(11) Uani 1 1 d .
C59 C 0.1583(2) -0.02989(18) 0.15535(16) 0.0331(11) Uani 1 1 d .
H59A H 0.1351 -0.0674 0.1396 0.040 Uiso 1 1 calc R
C60 C 0.1889(3) 0.07500(18) 0.15275(17) 0.0425(12) Uani 1 1 d .
H60A H 0.1854 0.1083 0.1351 0.051 Uiso 1 1 calc R
C61 C 0.1981(3) -0.02262(18) 0.20422(16) 0.0381(11) Uani 1 1 d .
C62 C 0.2301(3) 0.08139(19) 0.20196(19) 0.0507(14) Uani 1 1 d .
H62A H 0.2553 0.1188 0.2169 0.061 Uiso 1 1 calc R
C63 C 0.2345(3) 0.03297(18) 0.22929(17) 0.0380(12) Uani 1 1 d .
S5 S 0.21232(8) -0.07874(5) 0.24590(5) 0.0462(3) Uani 1 1 d .
O27 O 0.1414(2) -0.10680(14) 0.26913(13) 0.0691(11) Uani 1 1 d .
O28 O 0.2568(2) -0.11570(14) 0.21707(13) 0.0702(11) Uani 1 1 d .
C64 C 0.2741(3) 0.03046(18) 0.28227(17) 0.0387(12) Uani 1 1 d .
C65 C 0.2693(2) -0.02779(17) 0.29582(17) 0.0346(11) Uani 1 1 d .
C66 C 0.3136(3) 0.07671(19) 0.31767(19) 0.0546(15) Uani 1 1 d .
H66A H 0.3159 0.1155 0.3101 0.065 Uiso 1 1 calc R
C67 C 0.3046(2) -0.04020(18) 0.34296(16) 0.0354(11) Uani 1 1 d .
H67A H 0.3002 -0.0790 0.3514 0.043 Uiso 1 1 calc R
C68 C 0.3499(3) 0.06437(19) 0.36473(18) 0.0463(13) Uani 1 1 d .
H68A H 0.3770 0.0955 0.3887 0.056 Uiso 1 1 calc R
C69 C 0.3469(2) 0.00634(18) 0.37748(15) 0.0304(10) Uani 1 1 d .
C70 C 0.3945(2) -0.00334(18) 0.42540(15) 0.0239(9) Uani 1 1 d .
O29 O 0.39905(15) -0.05618(12) 0.43108(10) 0.0300(7) Uani 1 1 d .
O30 O 0.42842(16) 0.04050(12) 0.45618(10) 0.0321(7) Uani 1 1 d .
O31 O 0.44169(15) 0.04275(12) -0.42678(10) 0.0294(7) Uani 1 1 d .
O32 O 0.41352(15) -0.05585(11) -0.44865(10) 0.0312(7) Uani 1 1 d .
C71 C 0.4073(2) -0.0090(2) -0.41956(15) 0.0274(10) Uani 1 1 d .
C72 C 0.3548(2) -0.01611(19) -0.37056(15) 0.0325(11) Uani 1 1 d .
C73 C 0.3424(3) 0.03331(18) -0.33890(16) 0.0362(11) Uani 1 1 d .
H73A H 0.3649 0.0711 -0.3477 0.043 Uiso 1 1 calc R
C74 C 0.3208(3) -0.0724(2) -0.35669(19) 0.0657(18) Uani 1 1 d .
H74A H 0.3291 -0.1053 -0.3787 0.079 Uiso 1 1 calc R
C75 C 0.2959(3) 0.02479(18) -0.29428(18) 0.0444(13) Uani 1 1 d .
C76 C 0.2756(4) -0.0800(2) -0.3113(2) 0.090(2) Uani 1 1 d .
H76A H 0.2544 -0.1178 -0.3018 0.108 Uiso 1 1 calc R
C77 C 0.2612(3) -0.0307(2) -0.2793(2) 0.0685(18) Uani 1 1 d .
S6 S 0.26995(9) 0.07966(5) -0.24786(6) 0.0598(4) Uani 1 1 d .
O33 O 0.3350(2) 0.11460(13) -0.21676(13) 0.0767(13) Uani 1 1 d .
O34 O 0.2234(3) 0.11100(16) -0.27631(15) 0.0928(15) Uani 1 1 d .
C78 C 0.2153(3) -0.0288(2) -0.2297(2) 0.0612(17) Uani 1 1 d .
C79 C 0.2133(3) 0.02700(19) -0.20742(18) 0.0467(13) Uani 1 1 d .
C80 C 0.1763(3) -0.0768(2) -0.2024(2) 0.091(2) Uani 1 1 d .
H80A H 0.1768 -0.1154 -0.2159 0.110 Uiso 1 1 calc R
C81 C 0.1741(2) 0.03916(18) -0.16033(17) 0.0403(12) Uani 1 1 d .
H81A H 0.1739 0.0779 -0.1469 0.048 Uiso 1 1 calc R
C82 C 0.1372(3) -0.0650(2) -0.1550(2) 0.085(2) Uani 1 1 d .
H82A H 0.1113 -0.0965 -0.1366 0.102 Uiso 1 1 calc R
C83 C 0.1349(3) -0.00801(18) -0.13356(16) 0.0362(11) Uani 1 1 d .
C84 C 0.0897(2) 0.00161(18) -0.08279(15) 0.0269(10) Uani 1 1 d .
O35 O 0.08729(15) 0.05331(11) -0.06649(10) 0.0288(7) Uani 1 1 d .
O36 O 0.05822(15) -0.04388(11) -0.06034(10) 0.0297(7) Uani 1 1 d .
N1 N 0.7994(2) 0.83934(15) 0.48410(14) 0.0358(9) Uani 1 1 d .
C85 C 0.8171(6) 0.8685(3) 0.4450(4) 0.180(5) Uani 1 1 d .
H85A H 0.8381 0.8507 0.4145 0.216 Uiso 1 1 calc R
C86 C 0.7672(9) 0.8652(4) 0.5119(5) 0.371(12) Uani 1 1 d .
H86A H 0.7326 0.8435 0.5349 0.445 Uiso 1 1 calc R
C87 C 0.8088(6) 0.9268(3) 0.4417(4) 0.186(5) Uani 1 1 d .
H87A H 0.8162 0.9428 0.4076 0.223 Uiso 1 1 calc R
C88 C 0.7715(10) 0.9264(4) 0.5171(6) 0.475(17) Uani 1 1 d .
H88A H 0.7568 0.9428 0.5509 0.570 Uiso 1 1 calc R
C89 C 0.7917(3) 0.9586(2) 0.4830(3) 0.0593(16) Uani 1 1 d .
C90 C 0.7876(3) 1.0192(2) 0.4818(2) 0.0650(16) Uani 1 1 d .
C91 C 0.7870(3) 1.0691(2) 0.4799(3) 0.0734(18) Uani 1 1 d .
C92 C 0.7842(3) 0.1301(2) 0.4776(2) 0.0607(15) Uani 1 1 d .
C93 C 0.7373(3) 0.1577(2) 0.5128(2) 0.0686(17) Uani 1 1 d .
H93A H 0.7086 0.1366 0.5394 0.082 Uiso 1 1 calc R
C94 C 0.8262(3) 0.1621(2) 0.4371(2) 0.0716(17) Uani 1 1 d .
H94A H 0.8562 0.1439 0.4127 0.086 Uiso 1 1 calc R
C95 C 0.7332(3) 0.2146(2) 0.5088(2) 0.0707(17) Uani 1 1 d .
H95A H 0.7018 0.2325 0.5322 0.085 Uiso 1 1 calc R
C96 C 0.8233(3) 0.2199(2) 0.4331(2) 0.0647(16) Uani 1 1 d .
H96A H 0.8521 0.2414 0.4069 0.078 Uiso 1 1 calc R
C97 C 0.7768(3) 0.2461(2) 0.4691(2) 0.0513(13) Uani 1 1 d .
C98 C 0.7726(3) 0.3068(2) 0.4640(2) 0.0545(14) Uani 1 1 d .
C99 C 0.7701(3) 0.3568(2) 0.4602(2) 0.0644(16) Uani 1 1 d .
C100 C 0.7642(3) 0.41700(19) 0.4571(2) 0.0551(14) Uani 1 1 d .
C101 C 0.7221(3) 0.4441(3) 0.4935(3) 0.102(3) Uani 1 1 d .
H1D H 0.6955 0.4242 0.5216 0.122 Uiso 1 1 calc R
C102 C 0.8083(6) 0.4510(3) 0.4206(3) 0.160(4) Uani 1 1 d .
H2D H 0.8435 0.4363 0.3980 0.191 Uiso 1 1 calc R
C103 C 0.7200(3) 0.5018(2) 0.4874(3) 0.085(2) Uani 1 1 d .
H3D H 0.6887 0.5191 0.5114 0.102 Uiso 1 1 calc R
C104 C 0.7978(5) 0.5089(2) 0.4189(2) 0.120(3) Uani 1 1 d .
H4D H 0.8227 0.5308 0.3914 0.144 Uiso 1 1 calc R
N2 N 0.75644(19) 0.53361(14) 0.45237(13) 0.0280(8) Uani 1 1 d .
N3 N 1.28865(18) 0.83523(14) -0.03633(14) 0.0311(8) Uani 1 1 d .
C105 C 1.3418(4) 0.8723(2) -0.0595(3) 0.093(2) Uani 1 1 d .
H5D H 1.3816 0.8577 -0.0763 0.112 Uiso 1 1 calc R
C106 C 1.2296(3) 0.8565(2) -0.0172(2) 0.0689(17) Uani 1 1 d .
H6D H 1.1882 0.8304 -0.0038 0.083 Uiso 1 1 calc R
C107 C 1.3430(4) 0.9307(3) -0.0607(3) 0.113(3) Uani 1 1 d .
H7D H 1.3827 0.9550 -0.0777 0.136 Uiso 1 1 calc R
C108 C 1.2259(3) 0.9147(2) -0.0160(3) 0.0803(19) Uani 1 1 d .
H8D H 1.1835 0.9274 -0.0012 0.096 Uiso 1 1 calc R
C109 C 1.2837(3) 0.9533(2) -0.0361(3) 0.0645(16) Uani 1 1 d .
C110 C 1.2807(3) 1.0149(2) -0.0359(3) 0.0799(19) Uani 1 1 d .
C111 C 1.2814(3) 1.0656(2) -0.0378(2) 0.0684(17) Uani 1 1 d .
C112 C 1.2802(3) 1.1263(2) -0.0413(2) 0.0583(15) Uani 1 1 d .
C113 C 1.3244(4) 1.1575(2) -0.0804(2) 0.080(2) Uani 1 1 d .
H13D H 1.3558 1.1395 -0.1038 0.096 Uiso 1 1 calc R
C114 C 1.2356(3) 1.1541(2) -0.0062(2) 0.0671(17) Uani 1 1 d .
H14D H 1.2065 1.1330 0.0202 0.081 Uiso 1 1 calc R
C115 C 1.3209(4) 1.2152(3) -0.0840(3) 0.099(2) Uani 1 1 d .
H15D H 1.3473 1.2355 -0.1120 0.119 Uiso 1 1 calc R
C116 C 1.2332(3) 1.2121(2) -0.0094(3) 0.0787(19) Uani 1 1 d .
H16D H 1.2012 1.2301 0.0135 0.094 Uiso 1 1 calc R
C117 C 1.2797(4) 1.2436(2) -0.0477(3) 0.090(2) Uani 1 1 d .
C118 C 1.2781(5) 0.3062(3) -0.0489(4) 0.125(3) Uani 1 1 d .
C119 C 1.2743(4) 0.3527(3) -0.0396(3) 0.095(2) Uani 1 1 d .
C120 C 1.2685(4) 0.4122(2) -0.0378(3) 0.0702(17) Uani 1 1 d .
C121 C 1.2460(10) 0.4363(4) -0.0745(4) 0.333(11) Uani 1 1 d .
H21D H 1.2386 0.4157 -0.1097 0.400 Uiso 1 1 calc R
C122 C 1.2829(10) 0.4484(4) 0.0029(5) 0.307(9) Uani 1 1 d .
H22D H 1.3069 0.4375 0.0335 0.368 Uiso 1 1 calc R
C123 C 1.2296(6) 0.4932(4) -0.0686(4) 0.169(4) Uani 1 1 d .
H23D H 1.1931 0.5015 -0.0927 0.203 Uiso 1 1 calc R
C124 C 1.2661(9) 0.5060(3) 0.0077(4) 0.285(9) Uani 1 1 d .
H24D H 1.2582 0.5234 0.0429 0.342 Uiso 1 1 calc R
N4 N 1.2617(2) 0.53314(16) -0.03258(15) 0.0395(10) Uani 1 1 d .
N5 N 0.02047(18) 0.15303(13) 0.00535(12) 0.0226(8) Uani 1 1 d .
C125 C 0.0344(3) 0.18378(18) -0.03861(18) 0.0475(13) Uani 1 1 d .
H25D H 0.0463 0.1649 -0.0721 0.057 Uiso 1 1 calc R
C126 C 0.0085(4) 0.1814(2) 0.0519(2) 0.082(2) Uani 1 1 d .
H26D H 0.0023 0.1610 0.0836 0.098 Uiso 1 1 calc R
C127 C 0.0320(3) 0.24211(19) -0.03667(19) 0.0512(14) Uani 1 1 d .
H27D H 0.0424 0.2622 -0.0684 0.061 Uiso 1 1 calc R
C128 C 0.0046(4) 0.2397(2) 0.0575(2) 0.103(3) Uani 1 1 d .
H28D H -0.0047 0.2577 0.0921 0.123 Uiso 1 1 calc R
C129 C 0.0143(3) 0.27121(18) 0.01215(18) 0.0354(11) Uani 1 1 d .
C130 C 0.0109(3) 0.3320(2) 0.01474(19) 0.0448(12) Uani 1 1 d .
C131 C 0.0080(3) 0.3825(2) 0.01247(19) 0.0510(14) Uani 1 1 d .
C132 C 0.0033(2) 0.44217(18) 0.00689(19) 0.0378(11) Uani 1 1 d .
C133 C 0.0325(3) 0.4680(2) -0.0391(2) 0.0500(13) Uani 1 1 d .
H33D H 0.0555 0.4466 -0.0659 0.060 Uiso 1 1 calc R
C134 C -0.0286(3) 0.4745(2) 0.0466(2) 0.0541(14) Uani 1 1 d .
H34D H -0.0476 0.4579 0.0787 0.065 Uiso 1 1 calc R
N6 N 0.47774(19) -0.15303(13) -0.51476(13) 0.0287(8) Uani 1 1 d .
C135 C 0.4800(3) -0.1874(2) -0.5587(2) 0.0597(15) Uani 1 1 d .
H35D H 0.4799 -0.1727 -0.5934 0.072 Uiso 1 1 calc R
C136 C 0.4688(3) -0.1781(2) -0.4648(2) 0.0579(15) Uani 1 1 d .
H36D H 0.4607 -0.1552 -0.4326 0.070 Uiso 1 1 calc R
C137 C 0.4826(4) -0.2470(2) -0.5562(2) 0.085(2) Uani 1 1 d .
H37D H 0.4826 -0.2705 -0.5896 0.102 Uiso 1 1 calc R
C138 C 0.4715(3) -0.2368(2) -0.4616(2) 0.0773(19) Uani 1 1 d .
H38D H 0.4646 -0.2535 -0.4278 0.093 Uiso 1 1 calc R
C139 C 0.4849(3) -0.27071(19) -0.5109(2) 0.0515(15) Uani 1 1 d .
C140 C 0.4879(3) -0.3310(2) -0.5072(2) 0.0608(16) Uani 1 1 d .
C141 C 0.4917(3) -0.3815(2) -0.5062(2) 0.0645(16) Uani 1 1 d .
C142 C 0.4954(3) -0.4414(2) -0.5041(3) 0.0607(16) Uani 1 1 d .
C143 C 0.5274(3) -0.4712(2) -0.5467(3) 0.0676(17) Uani 1 1 d .
H43D H 0.5460 -0.4523 -0.5779 0.081 Uiso 1 1 calc R
C144 C 0.4684(3) -0.4695(2) -0.4574(2) 0.0719(18) Uani 1 1 d .
H44D H 0.4474 -0.4490 -0.4287 0.086 Uiso 1 1 calc R
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'
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
N1 Zn1 O1 102.03(13) . .
N1 Zn1 O13 104.87(13) . .
O1 Zn1 O13 87.64(11) . .
N1 Zn1 O12 101.93(13) . .
O1 Zn1 O12 155.32(11) . .
O13 Zn1 O12 91.86(11) . .
N1 Zn1 O20 92.92(13) . .
O1 Zn1 O20 87.34(11) . .
O13 Zn1 O20 162.16(12) . .
O12 Zn1 O20 85.65(12) . .
N1 Zn1 Zn2 164.51(10) . .
O1 Zn1 Zn2 78.74(8) . .
O13 Zn1 Zn2 90.61(8) . .
O12 Zn1 Zn2 76.60(8) . .
O20 Zn1 Zn2 71.61(8) . .
O19 Zn2 O11 86.84(11) . .
O19 Zn2 N2 110.78(12) . .
O11 Zn2 N2 99.54(12) . .
O19 Zn2 O2 91.40(11) . .
O11 Zn2 O2 160.91(11) . .
N2 Zn2 O2 98.85(12) . .
O19 Zn2 O14 154.25(11) . .
O11 Zn2 O14 87.33(11) . .
N2 Zn2 O14 94.91(12) . .
O2 Zn2 O14 86.04(11) . .
O19 Zn2 Zn1 86.36(8) . .
O11 Zn2 Zn1 81.70(8) . .
N2 Zn2 Zn1 162.84(9) . .
O2 Zn2 Zn1 79.22(8) . .
O14 Zn2 Zn1 67.98(8) . .
O5 Zn3 N3 100.99(13) 1_654 .
O5 Zn3 O8 162.92(12) 1_654 .
N3 Zn3 O8 95.94(12) . .
O5 Zn3 O24 90.78(11) 1_654 1_655
N3 Zn3 O24 106.01(13) . 1_655
O8 Zn3 O24 86.66(11) . 1_655
O5 Zn3 O17 86.49(11) 1_654 1_554
N3 Zn3 O17 98.57(12) . 1_554
O8 Zn3 O17 88.82(11) . 1_554
O24 Zn3 O17 155.34(12) 1_655 1_554
O5 Zn3 Zn4 89.07(8) 1_654 .
N3 Zn3 Zn4 167.06(9) . .
O8 Zn3 Zn4 73.85(8) . .
O24 Zn3 Zn4 81.72(9) 1_655 .
O17 Zn3 Zn4 73.73(8) 1_554 .
N4 Zn4 O7 107.11(14) . .
N4 Zn4 O18 99.97(13) . 1_554
O7 Zn4 O18 92.30(11) . 1_554
N4 Zn4 O23 97.10(14) . 1_655
O7 Zn4 O23 85.99(11) . 1_655
O18 Zn4 O23 162.58(12) 1_554 1_655
N4 Zn4 O6 98.51(14) . 1_654
O7 Zn4 O6 154.22(11) . 1_654
O18 Zn4 O6 85.94(11) 1_554 1_654
O23 Zn4 O6 88.11(12) 1_655 1_654
N4 Zn4 Zn3 166.84(12) . .
O7 Zn4 Zn3 84.52(8) . .
O18 Zn4 Zn3 85.36(8) 1_554 .
O23 Zn4 Zn3 77.22(9) 1_655 .
O6 Zn4 Zn3 69.70(8) 1_654 .
O26 Zn5 N5 102.27(11) . .
O26 Zn5 O35 91.89(11) . .
N5 Zn5 O35 104.18(11) . .
O26 Zn5 O36 85.65(11) . 2
N5 Zn5 O36 96.97(11) . 2
O35 Zn5 O36 158.74(10) . 2
O26 Zn5 O25 158.97(10) . 2
N5 Zn5 O25 98.45(11) . 2
O35 Zn5 O25 86.44(10) . 2
O36 Zn5 O25 88.36(10) 2 2
O26 Zn5 Zn5 81.30(7) . 2
N5 Zn5 Zn5 167.51(9) . 2
O35 Zn5 Zn5 87.53(7) . 2
O36 Zn5 Zn5 71.21(7) 2 2
O25 Zn5 Zn5 77.69(7) 2 2
O32 Zn6 O31 159.11(11) . 2_654
O32 Zn6 N6 99.14(12) . .
O31 Zn6 N6 101.13(12) 2_654 .
O32 Zn6 O29 91.83(11) . 1_554
O31 Zn6 O29 87.23(10) 2_654 1_554
N6 Zn6 O29 106.61(12) . 1_554
O32 Zn6 O30 85.80(11) . 2_655
O31 Zn6 O30 87.42(11) 2_654 2_655
N6 Zn6 O30 95.04(12) . 2_655
O29 Zn6 O30 158.32(10) 1_554 2_655
O32 Zn6 Zn6 78.39(8) . 2_654
O31 Zn6 Zn6 80.73(8) 2_654 2_654
N6 Zn6 Zn6 164.10(9) . 2_654
O29 Zn6 Zn6 89.22(8) 1_554 2_654
O30 Zn6 Zn6 69.18(7) 2_655 2_654
C1 O1 Zn1 127.6(3) . .
C1 O2 Zn2 126.6(3) . .
O1 C1 O2 127.6(4) . .
O1 C1 C2 117.0(4) . .
O2 C1 C2 115.4(4) . .
C4 C2 C3 119.6(4) . .
C4 C2 C1 120.6(4) . .
C3 C2 C1 119.8(4) . .
C5 C3 C2 118.1(4) . .
C5 C3 H3A 121.0 . .
C2 C3 H3A 121.0 . .
C2 C4 C6 122.8(4) . .
C2 C4 H4A 118.6 . .
C6 C4 H4A 118.6 . .
C3 C5 C7 122.3(4) . .
C3 C5 S1 126.5(4) . .
C7 C5 S1 111.2(3) . .
C7 C6 C4 117.8(4) . .
C7 C6 H6A 121.1 . .
C4 C6 H6A 121.1 . .
C6 C7 C5 119.4(4) . .
C6 C7 C8 128.3(4) . .
C5 C7 C8 112.3(4) . .
O3 S1 O4 117.5(2) . .
O3 S1 C9 111.8(2) . .
O4 S1 C9 110.6(2) . .
O3 S1 C5 110.5(2) . .
O4 S1 C5 110.9(2) . .
C9 S1 C5 92.9(2) . .
C10 C8 C9 119.6(4) . .
C10 C8 C7 127.9(4) . .
C9 C8 C7 112.5(4) . .
C11 C9 C8 122.3(4) . .
C11 C9 S1 126.6(3) . .
C8 C9 S1 111.1(3) . .
C8 C10 C12 119.3(4) . .
C8 C10 H10A 120.3 . .
C12 C10 H10A 120.3 . .
C9 C11 C13 116.7(4) . .
C9 C11 H11A 121.6 . .
C13 C11 H11A 121.6 . .
C13 C12 C10 120.5(4) . .
C13 C12 H12A 119.7 . .
C10 C12 H12A 119.7 . .
C12 C13 C11 121.4(4) . .
C12 C13 C14 119.0(4) . .
C11 C13 C14 119.5(4) . .
O5 C14 O6 125.9(4) . .
O5 C14 C13 118.0(4) . .
O6 C14 C13 116.1(4) . .
C14 O5 Zn3 115.9(3) . 1_456
C14 O6 Zn4 139.0(3) . 1_456
C15 O7 Zn4 120.8(3) . .
C15 O8 Zn3 134.6(3) . .
O7 C15 O8 125.7(4) . .
O7 C15 C16 118.8(4) . .
O8 C15 C16 115.5(4) . .
C17 C16 C18 120.2(4) . .
C17 C16 C15 120.4(4) . .
C18 C16 C15 119.4(4) . .
C16 C17 C19 118.2(4) . .
C16 C17 H17A 120.9 . .
C19 C17 H17A 120.9 . .
C20 C18 C16 120.8(4) . .
C20 C18 H18A 119.6 . .
C16 C18 H18A 119.6 . .
C21 C19 C17 122.9(4) . .
C21 C19 S2 110.1(3) . .
C17 C19 S2 127.0(3) . .
C21 C20 C18 119.0(4) . .
C21 C20 H20A 120.5 . .
C18 C20 H20A 120.5 . .
C19 C21 C20 118.9(4) . .
C19 C21 C22 113.9(4) . .
C20 C21 C22 127.2(4) . .
O10 S2 O9 118.7(4) . .
O10 S2 C23 109.2(3) . .
O9 S2 C23 112.1(3) . .
O10 S2 C19 108.4(3) . .
O9 S2 C19 112.8(3) . .
C23 S2 C19 92.4(2) . .
C24 C22 C23 118.3(4) . .
C24 C22 C21 128.8(4) . .
C23 C22 C21 112.9(4) . .
C25 C23 C22 122.8(4) . .
C25 C23 S2 126.6(3) . .
C22 C23 S2 110.5(3) . .
C22 C24 C26 119.6(4) . .
C22 C24 H24A 120.2 . .
C26 C24 H24A 120.2 . .
C23 C25 C27 117.9(4) . .
C23 C25 H25A 121.0 . .
C27 C25 H25A 121.0 . .
C27 C26 C24 121.3(4) . .
C27 C26 H26A 119.4 . .
C24 C26 H26A 119.4 . .
C26 C27 C25 119.9(4) . .
C26 C27 C28 119.9(4) . .
C25 C27 C28 120.1(4) . .
O12 C28 O11 126.7(4) . .
O12 C28 C27 117.2(4) . .
O11 C28 C27 116.2(4) . .
C28 O11 Zn2 123.9(2) . .
C28 O12 Zn1 130.9(3) . .
C29 O13 Zn1 113.5(3) . .
C29 O14 Zn2 140.2(3) . .
O14 C29 O13 126.2(4) . .
O14 C29 C30 115.0(4) . .
O13 C29 C30 118.7(4) . .
C31 C30 C32 120.5(4) . .
C31 C30 C29 119.4(4) . .
C32 C30 C29 120.0(4) . .
C30 C31 C33 117.7(4) . .
C30 C31 H31A 121.2 . .
C33 C31 H31A 121.2 . .
C34 C32 C30 121.4(4) . .
C34 C32 H32A 119.3 . .
C30 C32 H32A 119.3 . .
C31 C33 C35 122.4(4) . .
C31 C33 S3 127.6(3) . .
C35 C33 S3 109.9(3) . .
C32 C34 C35 120.1(4) . .
C32 C34 H34A 120.0 . .
C35 C34 H34A 120.0 . .
C34 C35 C33 117.9(4) . .
C34 C35 C36 129.0(4) . .
C33 C35 C36 113.1(4) . .
O15 S3 O16 117.93(19) . .
O15 S3 C37 109.98(19) . .
O16 S3 C37 110.6(2) . .
O15 S3 C33 111.67(19) . .
O16 S3 C33 110.39(18) . .
C37 S3 C33 93.7(2) . .
C38 C36 C37 118.6(4) . .
C38 C36 C35 128.4(4) . .
C37 C36 C35 113.1(4) . .
C39 C37 C36 122.7(4) . .
C39 C37 S3 127.1(3) . .
C36 C37 S3 110.2(3) . .
C40 C38 C36 118.0(4) . .
C40 C38 H38A 121.0 . .
C36 C38 H38A 121.0 . .
C37 C39 C41 118.8(4) . .
C37 C39 H39A 120.6 . .
C41 C39 H39A 120.6 . .
C38 C40 C41 123.7(4) . .
C38 C40 H40A 118.2 . .
C41 C40 H40A 118.2 . .
C39 C41 C40 118.2(4) . .
C39 C41 C42 119.7(4) . .
C40 C41 C42 122.1(4) . .
O17 C42 O18 126.1(4) . .
O17 C42 C41 116.0(4) . .
O18 C42 C41 117.9(4) . .
C42 O17 Zn3 134.0(3) . 1_556
C42 O18 Zn4 120.0(3) . 1_556
C43 O19 Zn2 117.8(3) . .
C43 O20 Zn1 136.1(3) . .
O20 C43 O19 126.5(4) . .
O20 C43 C44 115.8(4) . .
O19 C43 C44 117.6(4) . .
C46 C44 C45 120.0(4) . .
C46 C44 C43 119.4(4) . .
C45 C44 C43 120.5(4) . .
C47 C45 C44 117.3(4) . .
C47 C45 H45A 121.3 . .
C44 C45 H45A 121.3 . .
C44 C46 C48 120.9(4) . .
C44 C46 H46A 119.6 . .
C48 C46 H46A 119.6 . .
C45 C47 C49 124.6(4) . .
C45 C47 S4 126.2(4) . .
C49 C47 S4 109.1(3) . .
C49 C48 C46 120.0(4) . .
C49 C48 H48A 120.0 . .
C46 C48 H48A 120.0 . .
C48 C49 C47 117.2(4) . .
C48 C49 C50 128.2(4) . .
C47 C49 C50 114.6(4) . .
O22 S4 O21 119.6(4) . .
O22 S4 C51 111.8(4) . .
O21 S4 C51 108.9(4) . .
O22 S4 C47 113.4(4) . .
O21 S4 C47 106.4(4) . .
C51 S4 C47 93.4(2) . .
C51 C50 C52 118.8(4) . .
C51 C50 C49 113.1(4) . .
C52 C50 C49 128.1(4) . .
C53 C51 C50 124.0(4) . .
C53 C51 S4 126.3(4) . .
C50 C51 S4 109.7(3) . .
C50 C52 C54 117.7(4) . .
C51 C53 C55 117.2(4) . .
C55 C54 C52 121.0(4) . .
C53 C55 C54 121.2(4) . .
C53 C55 C56 119.3(4) . .
C54 C55 C56 119.5(4) . .
O23 C56 O24 127.1(4) . .
O23 C56 C55 116.3(4) . .
O24 C56 C55 116.6(4) . .
C56 O23 Zn4 129.8(3) . 1_455
C56 O24 Zn3 123.1(3) . 1_455
C57 O25 Zn5 128.8(2) . 2
C57 O26 Zn5 125.1(3) . .
O26 C57 O25 125.5(3) . .
O26 C57 C58 117.1(4) . .
O25 C57 C58 117.4(3) . .
C60 C58 C59 119.2(4) . .
C60 C58 C57 121.4(4) . .
C59 C58 C57 119.3(4) . .
C61 C59 C58 118.7(4) . .
C61 C59 H59A 120.6 . .
C58 C59 H59A 120.6 . .
C62 C60 C58 121.1(4) . .
C62 C60 H60A 119.4 . .
C58 C60 H60A 119.4 . .
C59 C61 C63 122.7(4) . .
C59 C61 S5 127.1(3) . .
C63 C61 S5 110.3(3) . .
C60 C62 C63 120.4(4) . .
C60 C62 H62A 119.8 . .
C63 C62 H62A 119.8 . .
C62 C63 C61 117.8(4) . .
C62 C63 C64 128.8(4) . .
C61 C63 C64 113.4(4) . .
O28 S5 O27 117.8(2) . .
O28 S5 C65 110.9(2) . .
O27 S5 C65 111.2(2) . .
O28 S5 C61 110.5(2) . .
O27 S5 C61 110.9(2) . .
C65 S5 C61 92.9(2) . .
C66 C64 C65 119.4(4) . .
C66 C64 C63 128.1(4) . .
C65 C64 C63 112.6(4) . .
C67 C65 C64 122.1(4) . .
C67 C65 S5 127.1(3) . .
C64 C65 S5 110.8(3) . .
C64 C66 C68 118.7(4) . .
C64 C66 H66A 120.7 . .
C68 C66 H66A 120.7 . .
C65 C67 C69 118.5(4) . .
C65 C67 H67A 120.7 . .
C69 C67 H67A 120.7 . .
C66 C68 C69 122.0(4) . .
C66 C68 H68A 119.0 . .
C69 C68 H68A 119.0 . .
C67 C69 C68 119.3(4) . .
C67 C69 C70 121.9(4) . .
C68 C69 C70 118.6(4) . .
O30 C70 O29 124.5(4) . .
O30 C70 C69 118.5(4) . .
O29 C70 C69 117.0(4) . .
C70 O29 Zn6 115.2(2) . 1_556
C70 O30 Zn6 140.6(3) . 2_655
C71 O31 Zn6 125.6(2) . 2_654
C71 O32 Zn6 128.7(3) . .
O31 C71 O32 126.6(4) . .
O31 C71 C72 116.7(4) . .
O32 C71 C72 116.7(4) . .
C73 C72 C74 120.5(4) . .
C73 C72 C71 119.7(4) . .
C74 C72 C71 119.9(4) . .
C75 C73 C72 117.7(4) . .
C75 C73 H73A 121.2 . .
C72 C73 H73A 121.2 . .
C76 C74 C72 121.0(4) . .
C76 C74 H74A 119.5 . .
C72 C74 H74A 119.5 . .
C73 C75 C77 123.3(4) . .
C73 C75 S6 126.9(3) . .
C77 C75 S6 109.8(3) . .
C74 C76 C77 119.6(4) . .
C74 C76 H76A 120.2 . .
C77 C76 H76A 120.2 . .
C75 C77 C76 118.0(4) . .
C75 C77 C78 113.4(4) . .
C76 C77 C78 128.5(4) . .
O34 S6 O33 116.5(2) . .
O34 S6 C75 109.9(2) . .
O33 S6 C75 111.7(2) . .
O34 S6 C79 111.3(2) . .
O33 S6 C79 112.0(2) . .
C75 S6 C79 93.0(2) . .
C79 C78 C80 118.4(4) . .
C79 C78 C77 114.1(4) . .
C80 C78 C77 127.5(4) . .
C78 C79 C81 124.0(4) . .
C78 C79 S6 109.6(3) . .
C81 C79 S6 126.4(3) . .
C82 C80 C78 118.1(4) . .
C82 C80 H80A 121.0 . .
C78 C80 H80A 121.0 . .
C79 C81 C83 117.9(4) . .
C79 C81 H81A 121.1 . .
C83 C81 H81A 121.1 . .
C80 C82 C83 122.7(4) . .
C80 C82 H82A 118.7 . .
C83 C82 H82A 118.7 . .
C81 C83 C82 119.0(4) . .
C81 C83 C84 121.0(4) . .
C82 C83 C84 119.9(4) . .
O35 C84 O36 126.2(3) . .
O35 C84 C83 117.4(3) . .
O36 C84 C83 116.3(3) . .
C84 O35 Zn5 116.9(2) . .
C84 O36 Zn5 137.8(3) . 2
C86 N1 C85 105.3(6) . .
C86 N1 Zn1 127.2(5) . .
C85 N1 Zn1 123.8(4) . .
N1 C85 C87 125.9(7) . .
N1 C85 C86 35.3(3) . .
C87 C85 C86 91.0(6) . .
N1 C85 H85A 117.1 . .
C87 C85 H85A 117.1 . .
C86 C85 H85A 151.5 . .
N1 C86 C88 128.7(7) . .
N1 C86 C85 39.4(4) . .
C88 C86 C85 92.0(5) . .
N1 C86 H86A 115.6 . .
C88 C86 H86A 115.6 . .
C85 C86 H86A 148.5 . .
C89 C87 C85 122.9(8) . .
C89 C87 C88 35.5(4) . .
C85 C87 C88 88.1(6) . .
C89 C87 H87A 118.5 . .
C85 C87 H87A 118.5 . .
C88 C87 H87A 152.4 . .
C89 C88 C86 126.1(10) . .
C89 C88 C87 38.9(5) . .
C86 C88 C87 87.2(7) . .
C89 C88 H88A 117.0 . .
C86 C88 H88A 117.0 . .
C87 C88 H88A 155.8 . .
C88 C89 C87 105.6(7) . .
C88 C89 C90 129.6(7) . .
C87 C89 C90 124.2(6) . .
C91 C90 C89 177.4(6) . .
C90 C91 C92 178.5(6) . 1_565
C93 C92 C94 119.0(5) . .
C93 C92 C91 121.8(5) . 1_545
C94 C92 C91 119.2(5) . 1_545
C95 C93 C92 121.0(5) . .
C95 C93 H93A 119.5 . .
C92 C93 H93A 119.5 . .
C96 C94 C92 120.4(5) . .
C96 C94 H94A 119.8 . .
C92 C94 H94A 119.8 . .
C93 C95 C97 119.2(5) . .
C93 C95 H95A 120.4 . .
C97 C95 H95A 120.4 . .
C94 C96 C97 119.0(5) . .
C94 C96 H96A 120.5 . .
C97 C96 H96A 120.5 . .
C96 C97 C95 121.3(5) . .
C96 C97 C98 118.8(5) . .
C95 C97 C98 119.9(5) . .
C99 C98 C97 179.2(6) . .
C98 C99 C100 177.5(6) . .
C101 C100 C102 117.6(5) . .
C101 C100 C99 121.9(5) . .
C102 C100 C99 120.1(5) . .
C100 C101 C103 117.8(5) . .
C100 C101 H1D 121.1 . .
C103 C101 H1D 121.1 . .
C100 C102 C104 116.8(6) . .
C100 C102 H2D 121.6 . .
C104 C102 H2D 121.6 . .
N2 C103 C101 126.3(5) . .
N2 C103 H3D 116.8 . .
C101 C103 H3D 116.8 . .
N2 C104 C102 124.7(5) . .
N2 C104 H4D 117.6 . .
C102 C104 H4D 117.6 . .
C103 N2 C104 116.2(4) . .
C103 N2 Zn2 122.0(3) . .
C104 N2 Zn2 121.5(3) . .
C105 N3 C106 115.9(4) . .
C105 N3 Zn3 121.9(3) . .
C106 N3 Zn3 122.0(3) . .
N3 C105 C107 124.5(6) . .
N3 C105 H5D 117.7 . .
C107 C105 H5D 117.7 . .
N3 C106 C108 123.7(5) . .
N3 C106 H6D 118.2 . .
C108 C106 H6D 118.2 . .
C105 C107 C109 118.7(6) . .
C105 C107 H7D 120.7 . .
C109 C107 H7D 120.7 . .
C109 C108 C106 119.7(5) . .
C109 C108 H8D 120.2 . .
C106 C108 H8D 120.2 . .
C108 C109 C107 117.1(5) . .
C108 C109 C110 120.7(6) . .
C107 C109 C110 122.0(6) . .
C111 C110 C109 176.4(7) . .
C110 C111 C112 178.1(6) . .
C114 C112 C113 119.8(5) . .
C114 C112 C111 120.5(6) . .
C113 C112 C111 119.7(6) . .
C115 C113 C112 118.7(5) . .
C115 C113 H13D 120.6 . .
C112 C113 H13D 120.6 . .
C116 C114 C112 121.3(5) . .
C116 C114 H14D 119.4 . .
C112 C114 H14D 119.4 . .
C117 C115 C113 121.6(6) . .
C117 C115 H15D 119.2 . .
C113 C115 H15D 119.2 . .
C114 C116 C117 118.4(6) . .
C114 C116 H16D 120.8 . .
C117 C116 H16D 120.8 . .
C115 C117 C116 119.8(5) . .
C115 C117 C118 122.6(6) . 1_565
C116 C117 C118 117.4(6) . 1_565
C119 C118 C117 166.8(9) . 1_545
C118 C119 C120 169.9(8) . .
C121 C120 C122 107.3(7) . .
C121 C120 C119 127.1(7) . .
C122 C120 C119 125.5(7) . .
C120 C121 C123 125.4(8) . .
C120 C121 C122 36.8(5) . .
C123 C121 C122 88.9(6) . .
C120 C121 H21D 117.3 . .
C123 C121 H21D 117.3 . .
C122 C121 H21D 153.4 . .
C120 C122 C124 125.7(11) . .
C120 C122 C121 35.9(5) . .
C124 C122 C121 90.0(7) . .
C120 C122 H22D 117.1 . .
C124 C122 H22D 117.1 . .
C121 C122 H22D 152.5 . .
N4 C123 C121 123.3(9) . .
N4 C123 C124 38.1(4) . .
C121 C123 C124 91.7(6) . .
N4 C123 H23D 118.4 . .
C121 C123 H23D 118.4 . .
C124 C123 H23D 142.8 . .
N4 C124 C122 122.3(9) . .
N4 C124 C123 39.6(4) . .
C122 C124 C123 89.4(7) . .
N4 C124 H24D 118.8 . .
C122 C124 H24D 118.8 . .
C123 C124 H24D 144.2 . .
C124 N4 C123 102.3(6) . .
C124 N4 Zn4 125.8(5) . .
C123 N4 Zn4 126.2(4) . .
C126 N5 C125 117.1(4) . .
C126 N5 Zn5 122.3(3) . .
C125 N5 Zn5 120.6(3) . .
N5 C125 C127 122.5(4) . .
N5 C125 H25D 118.7 . .
C127 C125 H25D 118.7 . .
N5 C126 C128 124.1(4) . .
N5 C126 H26D 118.0 . .
C128 C126 H26D 118.0 . .
C125 C127 C129 120.0(4) . .
C125 C127 H27D 120.0 . .
C129 C127 H27D 120.0 . .
C129 C128 C126 119.5(5) . .
C129 C128 H28D 120.2 . .
C126 C128 H28D 120.2 . .
C128 C129 C127 116.4(4) . .
C128 C129 C130 122.7(4) . .
C127 C129 C130 120.7(4) . .
C131 C130 C129 174.9(5) . .
C130 C131 C132 177.1(5) . .
C133 C132 C134 118.8(4) . .
C133 C132 C131 119.0(4) . .
C134 C132 C131 122.2(4) . .
C132 C133 C134 121.1(4) . 2_565
C132 C133 H33D 119.4 . .
C134 C133 H33D 119.4 2_565 .
C132 C134 C133 120.0(4) . 2_565
C132 C134 H34D 120.0 . .
C133 C134 H34D 120.0 2_565 .
C135 N6 C136 117.2(4) . .
C135 N6 Zn6 124.7(3) . .
C136 N6 Zn6 118.0(3) . .
N6 C135 C137 121.7(5) . .
N6 C135 H35D 119.2 . .
C137 C135 H35D 119.2 . .
N6 C136 C138 121.3(5) . .
N6 C136 H36D 119.3 . .
C138 C136 H36D 119.3 . .
C139 C137 C135 123.7(5) . .
C139 C137 H37D 118.1 . .
C135 C137 H37D 118.1 . .
C136 C138 C139 118.5(5) . .
C136 C138 H38D 120.8 . .
C139 C138 H38D 120.8 . .
C137 C139 C138 116.3(5) . .
C137 C139 C140 124.7(5) . .
C138 C139 C140 118.2(5) . .
C141 C140 C139 177.4(7) . .
C140 C141 C142 179.0(7) . .
C143 C142 C144 120.2(5) . .
C143 C142 C141 121.0(5) . .
C144 C142 C141 118.8(6) . .
C142 C143 C144 119.3(5) . 2_644
C142 C143 H43D 120.3 . .
C144 C143 H43D 120.3 2_644 .
C142 C144 C143 120.5(5) . 2_644
C142 C144 H44D 119.8 . .
C143 C144 H44D 119.8 2_644 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.010(3) .
Zn1 O1 2.024(3) .
Zn1 O13 2.025(3) .
Zn1 O12 2.033(2) .
Zn1 O20 2.057(3) .
Zn1 Zn2 3.0010(6) .
Zn2 O19 2.024(3) .
Zn2 O11 2.024(2) .
Zn2 N2 2.025(3) .
Zn2 O2 2.031(3) .
Zn2 O14 2.085(3) .
Zn3 O5 2.008(3) 1_654
Zn3 N3 2.023(3) .
Zn3 O8 2.025(2) .
Zn3 O24 2.035(3) 1_655
Zn3 O17 2.059(3) 1_554
Zn3 Zn4 2.9865(6) .
Zn4 N4 1.990(4) .
Zn4 O7 2.022(3) .
Zn4 O18 2.027(3) 1_554
Zn4 O23 2.035(3) 1_655
Zn4 O6 2.057(3) 1_654
Zn5 O26 2.026(2) .
Zn5 N5 2.027(3) .
Zn5 O35 2.035(2) .
Zn5 O36 2.044(2) 2
Zn5 O25 2.047(2) 2
Zn5 Zn5 2.9734(8) 2
Zn6 O32 2.009(2) .
Zn6 O31 2.016(2) 2_654
Zn6 N6 2.026(3) .
Zn6 O29 2.034(3) 1_554
Zn6 O30 2.066(3) 2_655
Zn6 Zn6 2.9849(8) 2_654
O1 C1 1.238(5) .
O2 C1 1.243(4) .
C1 C2 1.517(5) .
C2 C4 1.373(5) .
C2 C3 1.380(5) .
C3 C5 1.379(5) .
C3 H3A 0.9300 .
C4 C6 1.402(5) .
C4 H4A 0.9300 .
C5 C7 1.409(6) .
C5 S1 1.764(4) .
C6 C7 1.361(6) .
C6 H6A 0.9300 .
C7 C8 1.474(5) .
S1 O3 1.419(3) .
S1 O4 1.448(3) .
S1 C9 1.756(4) .
C8 C10 1.365(6) .
C8 C9 1.416(6) .
C9 C11 1.388(5) .
C10 C12 1.401(5) .
C10 H10A 0.9300 .
C11 C13 1.402(6) .
C11 H11A 0.9300 .
C12 C13 1.388(6) .
C12 H12A 0.9300 .
C13 C14 1.512(5) .
C14 O5 1.258(5) .
C14 O6 1.262(5) .
O5 Zn3 2.008(3) 1_456
O6 Zn4 2.057(3) 1_456
O7 C15 1.244(4) .
O8 C15 1.266(4) .
C15 C16 1.506(5) .
C16 C17 1.371(5) .
C16 C18 1.397(5) .
C17 C19 1.380(5) .
C17 H17A 0.9300 .
C18 C20 1.392(5) .
C18 H18A 0.9300 .
C19 C21 1.380(5) .
C19 S2 1.773(4) .
C20 C21 1.383(5) .
C20 H20A 0.9300 .
C21 C22 1.458(5) .
S2 O10 1.414(6) .
S2 O9 1.460(5) .
S2 C23 1.770(4) .
C22 C24 1.381(5) .
C22 C23 1.387(5) .
C23 C25 1.383(5) .
C24 C26 1.386(5) .
C24 H24A 0.9300 .
C25 C27 1.385(5) .
C25 H25A 0.9300 .
C26 C27 1.380(5) .
C26 H26A 0.9300 .
C27 C28 1.498(5) .
C28 O12 1.239(4) .
C28 O11 1.266(4) .
O13 C29 1.262(5) .
O14 C29 1.258(5) .
C29 C30 1.518(5) .
C30 C31 1.378(5) .
C30 C32 1.391(6) .
C31 C33 1.380(5) .
C31 H31A 0.9300 .
C32 C34 1.366(5) .
C32 H32A 0.9300 .
C33 C35 1.421(5) .
C33 S3 1.768(4) .
C34 C35 1.376(6) .
C34 H34A 0.9300 .
C35 C36 1.461(5) .
S3 O15 1.441(3) .
S3 O16 1.445(3) .
S3 C37 1.763(4) .
C36 C38 1.388(5) .
C36 C37 1.419(5) .
C37 C39 1.366(5) .
C38 C40 1.374(5) .
C38 H38A 0.9300 .
C39 C41 1.391(5) .
C39 H39A 0.9300 .
C40 C41 1.401(5) .
C40 H40A 0.9300 .
C41 C42 1.493(5) .
C42 O17 1.252(5) .
C42 O18 1.268(4) .
O17 Zn3 2.059(3) 1_556
O18 Zn4 2.027(3) 1_556
O19 C43 1.248(5) .
O20 C43 1.242(5) .
C43 C44 1.510(5) .
C44 C46 1.377(5) .
C44 C45 1.387(5) .
C45 C47 1.367(5) .
C45 H45A 0.9300 .
C46 C48 1.405(6) .
C46 H46A 0.9300 .
C47 C49 1.391(6) .
C47 S4 1.777(5) .
C48 C49 1.365(6) .
C48 H48A 0.9300 .
C49 C50 1.456(5) .
S4 O22 1.333(8) .
S4 O21 1.532(8) .
S4 C51 1.775(5) .
C50 C51 1.400(6) .
C50 C52 1.411(6) .
C51 C53 1.381(6) .
C52 C54 1.418(6) .
C53 C55 1.383(6) .
C54 C55 1.405(6) .
C55 C56 1.503(5) .
C56 O23 1.250(5) .
C56 O24 1.262(5) .
O23 Zn4 2.035(3) 1_455
O24 Zn3 2.035(3) 1_455
O25 C57 1.258(4) .
O25 Zn5 2.047(2) 2
O26 C57 1.251(4) .
C57 C58 1.499(5) .
C58 C60 1.378(5) .
C58 C59 1.396(5) .
C59 C61 1.349(5) .
C59 H59A 0.9300 .
C60 C62 1.370(5) .
C60 H60A 0.9300 .
C61 C63 1.400(5) .
C61 S5 1.775(4) .
C62 C63 1.370(5) .
C62 H62A 0.9300 .
C63 C64 1.466(5) .
S5 O28 1.428(3) .
S5 O27 1.436(3) .
S5 C65 1.761(4) .
C64 C66 1.374(5) .
C64 C65 1.408(5) .
C65 C67 1.377(5) .
C66 C68 1.383(5) .
C66 H66A 0.9300 .
C67 C69 1.385(5) .
C67 H67A 0.9300 .
C68 C69 1.402(5) .
C68 H68A 0.9300 .
C69 C70 1.489(5) .
C70 O30 1.247(4) .
C70 O29 1.269(4) .
O29 Zn6 2.034(3) 1_556
O30 Zn6 2.066(3) 2_655
O31 C71 1.258(4) .
O31 Zn6 2.016(2) 2_654
O32 C71 1.268(4) .
C71 C72 1.509(5) .
C72 C73 1.381(5) .
C72 C74 1.393(6) .
C73 C75 1.363(5) .
C73 H73A 0.9300 .
C74 C76 1.363(6) .
C74 H74A 0.9300 .
C75 C77 1.389(6) .
C75 S6 1.759(4) .
C76 C77 1.394(6) .
C76 H76A 0.9300 .
C77 C78 1.454(6) .
S6 O34 1.425(4) .
S6 O33 1.431(4) .
S6 C79 1.780(4) .
C78 C79 1.367(6) .
C78 C80 1.404(6) .
C79 C81 1.375(5) .
C80 C82 1.377(6) .
C80 H80A 0.9300 .
C81 C83 1.385(5) .
C81 H81A 0.9300 .
C82 C83 1.389(6) .
C82 H82A 0.9300 .
C83 C84 1.493(5) .
C84 O35 1.242(4) .
C84 O36 1.258(4) .
O36 Zn5 2.044(2) 2
N1 C86 1.103(7) .
N1 C85 1.213(7) .
C85 C87 1.406(9) .
C85 C86 1.842(10) .
C85 H85A 0.9300 .
C86 C88 1.405(9) .
C86 H86A 0.9300 .
C87 C89 1.262(9) .
C87 C88 1.937(13) .
C87 H87A 0.9300 .
C88 C89 1.169(9) .
C88 H88A 0.9300 .
C89 C90 1.431(6) .
C90 C91 1.169(6) .
C91 C92 1.438(6) 1_565
C92 C93 1.403(7) .
C92 C94 1.405(7) .
C92 C91 1.438(6) 1_545
C93 C95 1.354(6) .
C93 H93A 0.9300 .
C94 C96 1.369(6) .
C94 H94A 0.9300 .
C95 C97 1.395(6) .
C95 H95A 0.9300 .
C96 C97 1.392(6) .
C96 H96A 0.9300 .
C97 C98 1.448(6) .
C98 C99 1.184(6) .
C99 C100 1.436(6) .
C100 C101 1.355(7) .
C100 C102 1.373(7) .
C101 C103 1.372(6) .
C101 H1D 0.9300 .
C102 C104 1.404(7) .
C102 H2D 0.9300 .
C103 N2 1.263(5) .
C103 H3D 0.9300 .
C104 N2 1.275(6) .
C104 H4D 0.9300 .
N3 C105 1.303(6) .
N3 C106 1.324(5) .
C105 C107 1.358(7) .
C105 H5D 0.9300 .
C106 C108 1.368(6) .
C106 H6D 0.9300 .
C107 C109 1.390(8) .
C107 H7D 0.9300 .
C108 C109 1.341(7) .
C108 H8D 0.9300 .
C109 C110 1.446(7) .
C110 C111 1.182(6) .
C111 C112 1.428(6) .
C112 C114 1.376(7) .
C112 C113 1.387(7) .
C113 C115 1.368(7) .
C113 H13D 0.9300 .
C114 C116 1.370(7) .
C114 H14D 0.9300 .
C115 C117 1.361(7) .
C115 H15D 0.9300 .
C116 C117 1.396(7) .
C116 H16D 0.9300 .
C117 C118 1.466(8) 1_565
C118 C119 1.103(7) .
C118 C117 1.466(8) 1_545
C119 C120 1.409(7) .
C120 C121 1.196(10) .
C120 C122 1.222(10) .
C121 C123 1.411(9) .
C121 C122 1.948(14) .
C121 H21D 0.9300 .
C122 C124 1.431(11) .
C122 H22D 0.9300 .
C123 N4 1.253(9) .
C123 C124 1.921(12) .
C123 H23D 0.9300 .
C124 N4 1.213(8) .
C124 H24D 0.9300 .
N5 C126 1.292(5) .
N5 C125 1.325(5) .
C125 C127 1.364(5) .
C125 H25D 0.9300 .
C126 C128 1.368(6) .
C126 H26D 0.9300 .
C127 C129 1.375(5) .
C127 H27D 0.9300 .
C128 C129 1.361(6) .
C128 H28D 0.9300 .
C129 C130 1.425(5) .
C130 C131 1.192(6) .
C131 C132 1.428(6) .
C132 C133 1.359(6) .
C132 C134 1.364(6) .
C133 C134 1.383(6) 2_565
C133 H33D 0.9300 .
C134 C133 1.383(6) 2_565
C134 H34D 0.9300 .
N6 C135 1.275(5) .
N6 C136 1.378(5) .
C135 C137 1.404(6) .
C135 H35D 0.9300 .
C136 C138 1.387(6) .
C136 H36D 0.9300 .
C137 C139 1.270(6) .
C137 H37D 0.9300 .
C138 C139 1.415(7) .
C138 H38D 0.9300 .
C139 C140 1.426(6) .
C140 C141 1.193(6) .
C141 C142 1.417(6) .
C142 C143 1.379(7) .
C142 C144 1.388(7) .
C143 C144 1.411(6) 2_644
C143 H43D 0.9300 .
C144 C143 1.411(6) 2_644
C144 H44D 0.9300 .
