#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/43/7214378.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_7214378
loop_
_publ_author_name
'Fu, Ruibiao'
'Hu, Shengmin'
'Wu, Xintao'
_publ_section_title
;
 New 2D zinc phosphonates with heptanuclear units, reversible
 dehydration--hydration and bright luminescence
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              5387
_journal_paper_doi               10.1039/c4ce00322e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C176 H231 N16 O85.5 P12 Zn18'
_chemical_formula_weight         5487.07
_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                107.825(9)
_cell_angle_beta                 90.226(12)
_cell_angle_gamma                96.903(4)
_cell_formula_units_Z            2
_cell_length_a                   13.656(7)
_cell_length_b                   23.854(14)
_cell_length_c                   35.19(2)
_cell_measurement_reflns_used    31684
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      27.6021
_cell_measurement_theta_min      2.6080
_cell_volume                     10824(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            100323
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    2.137
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5606
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.808
_refine_diff_density_min         -3.474
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2966
_refine_ls_number_reflns         40071
_refine_ls_number_restraints     494
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0548P)²+139.1617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.2047
_reflns_number_gt                28806
_reflns_number_total             40071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00322e2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7214378--7214379.cif.
;
_cod_original_cell_volume        10825(10)
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C176 H231 N16 O85.50 P12 Zn18'
_cod_database_code               7214378
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.00059(5) 0.26451(3) 0.75717(2) 0.01410(15) Uani 1 1 d . . .
Zn2 Zn -0.23162(5) 0.24143(3) 0.69578(2) 0.01545(16) Uani 1 1 d . . .
Zn3 Zn 0.18368(5) 0.25552(3) 0.68100(2) 0.01399(15) Uani 1 1 d . . .
Zn4 Zn -0.00074(6) 0.12259(3) 0.76979(3) 0.02135(18) Uani 1 1 d . . .
Zn5 Zn 0.23201(5) 0.28397(3) 0.81771(2) 0.01723(16) Uani 1 1 d . . .
Zn6 Zn -0.17994(6) 0.27534(4) 0.83376(2) 0.02127(18) Uani 1 1 d . . .
Zn7 Zn 0.00273(5) 0.40793(3) 0.74556(2) 0.01639(16) Uani 1 1 d . . .
Zn8 Zn 0.50127(6) 0.26901(4) 0.91296(3) 0.0299(2) Uani 1 1 d . . .
Zn9 Zn 0.00305(6) -0.00235(5) 0.84467(3) 0.0331(2) Uani 1 1 d . . .
Zn10 Zn -0.49625(6) 0.24838(4) 0.59780(3) 0.0280(2) Uani 1 1 d . . .
Zn11 Zn 0.00222(6) 0.52215(4) 0.66105(3) 0.0272(2) Uani 1 1 d . . .
Zn12 Zn -0.4985(4) 0.51126(11) 0.50577(12) 0.0220(7) Uani 0.50 1 d P . .
Zn13 Zn -0.31893(7) 0.48528(7) 0.42216(4) 0.0615(4) Uani 1 1 d . . .
Zn14 Zn -0.73401(6) 0.47585(6) 0.43945(4) 0.0457(3) Uani 1 1 d . . .
Zn15 Zn -0.50112(7) 0.35992(7) 0.51545(4) 0.0622(4) Uani 1 1 d . . .
Zn16 Zn 0.5000 0.0000 1.0000 0.0412(4) Uani 1 2 d S . .
Zn17 Zn 0.49857(7) -0.14429(6) 1.00935(4) 0.0497(3) Uani 1 1 d . . .
Zn18 Zn 0.68295(7) -0.00463(6) 0.92521(3) 0.0491(3) Uani 1 1 d . . .
Zn19 Zn 0.26930(6) -0.02057(5) 0.93816(3) 0.0364(2) Uani 1 1 d . . .
P1 P -0.19413(12) 0.16775(8) 0.75503(5) 0.0190(4) Uani 1 1 d . . .
P2 P -0.02510(12) 0.29001(7) 0.67268(5) 0.0140(3) Uani 1 1 d . . .
P3 P 0.18192(12) 0.17918(7) 0.74016(5) 0.0153(3) Uani 1 1 d . . .
P4 P 0.19665(12) 0.36049(7) 0.75982(5) 0.0136(3) Uani 1 1 d . . .
P5 P 0.02459(13) 0.23943(9) 0.84245(5) 0.0221(4) Uani 1 1 d . . .
P6 P -0.18262(12) 0.34806(8) 0.77358(5) 0.0173(3) Uani 1 1 d . . .
P7 P -0.52740(16) 0.52000(16) 0.41357(10) 0.0634(10) Uani 1 1 d . . .
P8 P -0.69546(15) 0.40537(15) 0.50062(9) 0.0546(8) Uani 1 1 d . . .
P9 P -0.31800(15) 0.41424(14) 0.48422(8) 0.0502(7) Uani 1 1 d . . .
P10 P 0.68291(15) -0.08243(12) 0.98304(7) 0.0407(6) Uani 1 1 d . . .
P11 P 0.47674(16) 0.02996(14) 0.91653(9) 0.0543(8) Uani 1 1 d . . .
P12 P 0.30509(15) -0.09850(12) 0.99485(8) 0.0398(6) Uani 1 1 d . . .
O1 O -0.3431(3) 0.2393(2) 0.65464(15) 0.0236(10) Uani 1 1 d . . .
O2 O -0.4789(4) 0.1855(2) 0.62117(15) 0.0300(12) Uani 1 1 d . . .
O3 O -0.1390(3) 0.21396(19) 0.73802(13) 0.0164(9) Uani 1 1 d . . .
O4 O -0.1375(3) 0.1150(2) 0.75062(16) 0.0246(11) Uani 1 1 d . . .
O5 O -0.2255(4) 0.1940(2) 0.79792(16) 0.0285(11) Uani 1 1 d . . .
O6 O 0.3091(3) 0.2475(2) 0.64573(14) 0.0238(11) Uani 1 1 d . . .
O7 O 0.3580(3) 0.2316(2) 0.58318(14) 0.0263(11) Uani 1 1 d . . .
O8 O 0.0349(3) 0.26575(19) 0.69990(12) 0.0143(9) Uani 1 1 d . . .
O9 O -0.1268(3) 0.25560(19) 0.66196(13) 0.0176(9) Uani 1 1 d . . .
O10 O -0.0268(4) 0.3572(2) 0.68904(14) 0.0209(10) Uani 1 1 d . . .
O11 O 0.0021(4) 0.0533(2) 0.79031(17) 0.0329(13) Uani 1 1 d . . .
O12 O 0.0723(4) -0.0244(2) 0.79222(18) 0.0342(13) Uani 1 1 d . . .
O13 O 0.0737(3) 0.18718(19) 0.75057(14) 0.0179(9) Uani 1 1 d . . .
O14 O 0.2058(3) 0.19095(18) 0.70120(13) 0.0159(9) Uani 1 1 d . . .
O15 O 0.2577(3) 0.2143(2) 0.77416(14) 0.0225(10) Uani 1 1 d . . .
O16 O 0.3424(4) 0.2832(2) 0.85925(15) 0.0274(11) Uani 1 1 d . . .
O17 O 0.4816(4) 0.3341(2) 0.89155(15) 0.0300(12) Uani 1 1 d . . .
O18 O 0.1427(3) 0.31278(19) 0.77601(13) 0.0159(9) Uani 1 1 d . . .
O19 O 0.1389(3) 0.41434(19) 0.76646(13) 0.0173(9) Uani 1 1 d . . .
O20 O 0.2283(3) 0.33681(19) 0.71668(13) 0.0169(9) Uani 1 1 d . . .
O21 O -0.3039(4) 0.2749(3) 0.86856(15) 0.0322(13) Uani 1 1 d . . .
O22 O -0.3551(4) 0.2889(3) 0.93008(15) 0.0316(13) Uani 1 1 d . . .
O23 O -0.0337(3) 0.2643(2) 0.81493(14) 0.0201(10) Uani 1 1 d . . .
O24 O 0.1283(4) 0.2728(2) 0.85348(14) 0.0274(11) Uani 1 1 d . . .
O25 O 0.0218(4) 0.1726(2) 0.82670(16) 0.0314(12) Uani 1 1 d . . .
O26 O 0.0122(3) 0.4782(2) 0.72392(15) 0.0228(10) Uani 1 1 d . . .
O27 O -0.0717(4) 0.5461(2) 0.71204(16) 0.0269(11) Uani 1 1 d . . .
O28 O -0.0734(3) 0.3415(2) 0.76415(13) 0.0175(9) Uani 1 1 d . . .
O29 O -0.2071(3) 0.3402(2) 0.81393(14) 0.0227(10) Uani 1 1 d . . .
O30 O -0.2566(3) 0.3100(2) 0.74005(14) 0.0227(10) Uani 1 1 d . . .
O31 O -0.1958(4) 0.4769(3) 0.38580(19) 0.0404(15) Uani 1 1 d . . .
O32 O -0.1464(4) 0.4583(3) 0.32261(18) 0.0365(14) Uani 1 1 d . . .
O33 O -0.4657(4) 0.4977(4) 0.4419(2) 0.063(2) Uani 1 1 d . . .
O34 O -0.6296(4) 0.4850(3) 0.4039(2) 0.0511(19) Uani 1 1 d . . .
O35 O -0.5282(5) 0.5871(4) 0.4290(2) 0.064(2) Uani 1 1 d . . .
O36 O -0.8448(4) 0.4726(3) 0.39754(18) 0.0375(14) Uani 1 1 d . . .
O37 O -0.9813(4) 0.4178(2) 0.36457(18) 0.0338(13) Uani 1 1 d . . .
O38 O -0.6420(4) 0.4509(3) 0.4823(2) 0.0510(19) Uani 1 1 d . . .
O39 O -0.6372(4) 0.3520(3) 0.4958(2) 0.0524(19) Uani 1 1 d . . .
O40 O -0.7239(4) 0.4331(4) 0.5437(2) 0.056(2) Uani 1 1 d . . .
O41 O -0.5026(5) 0.2923(4) 0.5386(2) 0.058(2) Uani 1 1 d . . .
O42 O -0.4269(4) 0.2193(3) 0.54534(16) 0.0358(13) Uani 1 1 d . . .
O43 O -0.4261(4) 0.4232(4) 0.4944(2) 0.058(2) Uani 1 1 d . . .
O44 O -0.2932(4) 0.4214(3) 0.4436(2) 0.0528(19) Uani 1 1 d . . .
O45 O -0.2451(4) 0.4516(3) 0.5177(2) 0.0510(18) Uani 1 1 d . . .
O46 O 0.4916(4) -0.2166(4) 1.0291(2) 0.058(2) Uani 1 1 d . . .
O47 O 0.5715(4) -0.2873(3) 1.03562(16) 0.0326(12) Uani 1 1 d . . .
O48 O 0.5746(4) -0.0763(3) 0.9929(2) 0.0462(17) Uani 1 1 d . . .
O49 O 0.7562(4) -0.0461(3) 1.0170(2) 0.0440(16) Uani 1 1 d . . .
O50 O 0.7067(4) -0.0719(3) 0.9433(2) 0.0475(17) Uani 1 1 d . . .
O51 O 0.8070(4) -0.0070(3) 0.89057(18) 0.0374(14) Uani 1 1 d . . .
O52 O 0.8582(4) -0.0195(3) 0.82881(19) 0.0435(16) Uani 1 1 d . . .
O53 O 0.5363(4) 0.0042(3) 0.9435(2) 0.0497(18) Uani 1 1 d . . .
O54 O 0.3735(4) -0.0049(3) 0.90501(19) 0.0479(18) Uani 1 1 d . . .
O55 O 0.4793(5) 0.0966(4) 0.9337(2) 0.062(2) Uani 1 1 d . . .
O56 O 0.1593(4) -0.0194(3) 0.8970(2) 0.0442(16) Uani 1 1 d . . .
O57 O 0.0199(4) -0.0702(3) 0.86372(18) 0.0367(14) Uani 1 1 d . . .
O58 O 0.3604(4) -0.0502(3) 0.97928(17) 0.0341(13) Uani 1 1 d . . .
O59 O 0.3624(4) -0.1511(3) 0.9892(2) 0.0440(16) Uani 1 1 d . . .
O60 O 0.2747(4) -0.0748(3) 1.0379(2) 0.0510(19) Uani 1 1 d . . .
N1 N -0.3031(4) 0.1536(2) 0.68606(18) 0.0204(12) Uani 1 1 d . . .
N2 N 0.1131(4) 0.2344(2) 0.62314(16) 0.0154(11) Uani 1 1 d . . .
N3 N 0.0922(4) 0.0637(2) 0.72396(18) 0.0216(12) Uani 1 1 d . . .
N4 N 0.3070(4) 0.3704(2) 0.82832(16) 0.0184(12) Uani 1 1 d . . .
N5 N -0.1070(4) 0.3023(3) 0.89345(18) 0.0291(14) Uani 1 1 d . . .
N6 N -0.1026(4) 0.4651(3) 0.78473(18) 0.0223(12) Uani 1 1 d . . .
N7 N -0.3920(6) 0.4596(5) 0.3643(3) 0.060(2) Uani 1 1 d U . .
N8 N -0.8059(5) 0.3880(4) 0.4311(2) 0.045(2) Uani 1 1 d . . .
N9 N -0.4032(6) 0.2986(4) 0.4724(2) 0.052(2) Uani 1 1 d . . .
N10 N 0.5989(6) -0.1997(4) 0.9674(2) 0.047(2) Uani 1 1 d . . .
N11 N 0.6101(6) -0.0271(5) 0.8666(3) 0.062(2) Uani 1 1 d U . .
N12 N 0.1952(5) -0.1091(3) 0.9259(2) 0.0367(17) Uani 1 1 d . . .
N13 N 0.4794(5) 0.1819(3) 0.8822(2) 0.0388(17) Uani 1 1 d . . .
H13H H 0.5256 0.1756 0.8638 0.047 Uiso 1 1 calc R . .
H13I H 0.4931 0.1624 0.8994 0.047 Uiso 1 1 calc R . .
N14 N 0.0270(5) 0.0829(4) 0.8777(2) 0.0415(18) Uani 1 1 d . . .
H14I H 0.0108 0.1037 0.8618 0.050 Uiso 1 1 calc R . .
H14J H -0.0182 0.0875 0.8967 0.050 Uiso 1 1 calc R . .
N15 N -0.4733(4) 0.3364(3) 0.6275(2) 0.0343(16) Uani 1 1 d . . .
H15D H -0.4877 0.3551 0.6099 0.041 Uiso 1 1 calc R . .
H15E H -0.5189 0.3434 0.6461 0.041 Uiso 1 1 calc R . .
N16 N -0.0205(4) 0.4346(3) 0.63361(18) 0.0296(15) Uani 1 1 d . . .
H16G H 0.0268 0.4269 0.6157 0.036 Uiso 1 1 calc R . .
H16H H -0.0071 0.4175 0.6522 0.036 Uiso 1 1 calc R . .
C1 C -0.2735(6) 0.0511(4) 0.6411(3) 0.041(2) Uani 1 1 d . . .
C2 C -0.2556(7) 0.0146(4) 0.6640(3) 0.050(2) Uani 1 1 d . . .
H2A H -0.2220 0.0320 0.6886 0.060 Uiso 1 1 calc R . .
C3 C -0.2850(9) -0.0468(5) 0.6522(5) 0.079(4) Uani 1 1 d . . .
H3A H -0.2734 -0.0691 0.6689 0.094 Uiso 1 1 calc R . .
C4 C -0.3289(11) -0.0716(6) 0.6173(5) 0.086(4) Uani 1 1 d U . .
H4A H -0.3482 -0.1124 0.6098 0.103 Uiso 1 1 calc R . .
C5 C -0.3496(8) -0.0420(5) 0.5900(4) 0.078(5) Uani 1 1 d . . .
C6 C -0.3200(7) 0.0247(4) 0.6029(3) 0.054(3) Uani 1 1 d . . .
C7 C -0.3378(8) 0.0578(7) 0.5769(3) 0.071(4) Uani 1 1 d . . .
H7A H -0.3208 0.0988 0.5845 0.085 Uiso 1 1 calc R . .
C8 C -0.3826(10) 0.0261(7) 0.5388(4) 0.090(4) Uani 1 1 d U . .
H8A H -0.3945 0.0461 0.5207 0.108 Uiso 1 1 calc R . .
C9 C -0.4093(8) -0.0364(6) 0.5284(4) 0.074(3) Uani 1 1 d U . .
H9A H -0.4405 -0.0560 0.5035 0.089 Uiso 1 1 calc R . .
C10 C -0.3928(11) -0.0685(8) 0.5519(5) 0.100(5) Uani 1 1 d U . .
H10A H -0.4103 -0.1094 0.5428 0.120 Uiso 1 1 calc R . .
C11 C -0.2364(5) 0.1158(3) 0.6574(2) 0.0266(16) Uani 1 1 d . . .
H11A H -0.2257 0.1314 0.6351 0.032 Uiso 1 1 calc R . .
H11B H -0.1728 0.1200 0.6711 0.032 Uiso 1 1 calc R . .
C12 C -0.4031(5) 0.1484(3) 0.6675(2) 0.0242(15) Uani 1 1 d . . .
H12A H -0.4514 0.1539 0.6880 0.029 Uiso 1 1 calc R . .
H12B H -0.4195 0.1090 0.6486 0.029 Uiso 1 1 calc R . .
C13 C -0.4068(5) 0.1942(3) 0.6463(2) 0.0200(14) Uani 1 1 d . . .
C14 C -0.3094(5) 0.1411(3) 0.7250(2) 0.0221(14) Uani 1 1 d . . .
H14A H -0.3247 0.0986 0.7202 0.027 Uiso 1 1 calc R . .
H14B H -0.3626 0.1601 0.7398 0.027 Uiso 1 1 calc R . .
C21 C 0.0005(5) 0.1463(3) 0.5750(2) 0.0250(15) Uani 1 1 d . . .
C22 C -0.0937(6) 0.1614(4) 0.5726(2) 0.0322(17) Uani 1 1 d . . .
H22A H -0.1197 0.1858 0.5952 0.039 Uiso 1 1 calc R . .
C23 C -0.1512(7) 0.1400(5) 0.5361(3) 0.049(2) Uani 1 1 d . . .
H23A H -0.2143 0.1504 0.5348 0.059 Uiso 1 1 calc R . .
C24 C -0.1136(7) 0.1042(5) 0.5030(3) 0.052(3) Uani 1 1 d . . .
H24A H -0.1521 0.0905 0.4793 0.062 Uiso 1 1 calc R . .
C25 C -0.0166(7) 0.0871(4) 0.5034(3) 0.047(2) Uani 1 1 d . . .
C26 C 0.0422(6) 0.1080(4) 0.5405(2) 0.0374(19) Uani 1 1 d . . .
C27 C 0.1355(7) 0.0883(4) 0.5405(3) 0.047(2) Uani 1 1 d . . .
H27A H 0.1745 0.1004 0.5640 0.057 Uiso 1 1 calc R . .
C28 C 0.1694(9) 0.0520(5) 0.5067(4) 0.068(3) Uani 1 1 d . . .
H28A H 0.2316 0.0400 0.5075 0.082 Uiso 1 1 calc R . .
C29 C 0.1112(10) 0.0317(6) 0.4700(4) 0.074(4) Uani 1 1 d . . .
H29A H 0.1350 0.0062 0.4473 0.089 Uiso 1 1 calc R . .
C30 C 0.0209(9) 0.0499(5) 0.4685(3) 0.064(3) Uani 1 1 d . . .
H30A H -0.0162 0.0378 0.4445 0.077 Uiso 1 1 calc R . .
C31 C 0.0599(5) 0.1712(3) 0.61432(19) 0.0166(13) Uani 1 1 d . . .
H31A H 0.1088 0.1450 0.6147 0.020 Uiso 1 1 calc R . .
H31B H 0.0159 0.1705 0.6358 0.020 Uiso 1 1 calc R . .
C32 C 0.1883(5) 0.2384(3) 0.59395(19) 0.0208(14) Uani 1 1 d . . .
H32A H 0.1845 0.2741 0.5866 0.025 Uiso 1 1 calc R . .
H32B H 0.1741 0.2047 0.5700 0.025 Uiso 1 1 calc R . .
C33 C 0.2921(5) 0.2396(3) 0.6098(2) 0.0236(15) Uani 1 1 d . . .
C34 C 0.0431(5) 0.2795(3) 0.6273(2) 0.0195(14) Uani 1 1 d . . .
H34A H -0.0030 0.2667 0.6044 0.023 Uiso 1 1 calc R . .
H34B H 0.0800 0.3170 0.6277 0.023 Uiso 1 1 calc R . .
C41 C 0.1000(6) 0.0047(3) 0.6497(2) 0.0278(16) Uani 1 1 d . . .
C42 C 0.0447(7) -0.0510(4) 0.6389(3) 0.042(2) Uani 1 1 d . . .
H42A H -0.0165 -0.0555 0.6499 0.050 Uiso 1 1 calc R . .
C43 C 0.0790(7) -0.1013(4) 0.6116(3) 0.045(2) Uani 1 1 d . . .
H43A H 0.0404 -0.1382 0.6042 0.054 Uiso 1 1 calc R . .
C44 C 0.1679(8) -0.0948(4) 0.5966(3) 0.050(2) Uani 1 1 d . . .
H44A H 0.1920 -0.1284 0.5802 0.060 Uiso 1 1 calc R . .
C45 C 0.2274(7) -0.0392(4) 0.6042(3) 0.039(2) Uani 1 1 d . . .
C46 C 0.1910(6) 0.0119(3) 0.6313(2) 0.0290(16) Uani 1 1 d . . .
C47 C 0.2508(5) 0.0680(3) 0.6376(2) 0.0271(16) Uani 1 1 d . . .
H47A H 0.2301 0.1018 0.6552 0.032 Uiso 1 1 calc R . .
C48 C 0.3361(6) 0.0736(4) 0.6188(2) 0.0363(19) Uani 1 1 d . . .
H48A H 0.3710 0.1110 0.6226 0.044 Uiso 1 1 calc R . .
C49 C 0.3725(7) 0.0221(4) 0.5931(3) 0.047(2) Uani 1 1 d . . .
H49A H 0.4330 0.0254 0.5814 0.057 Uiso 1 1 calc R . .
C50 C 0.3170(7) -0.0322(4) 0.5859(3) 0.045(2) Uani 1 1 d . . .
H50A H 0.3395 -0.0655 0.5683 0.054 Uiso 1 1 calc R . .
C51 C 0.0585(5) 0.0543(3) 0.6817(2) 0.0259(15) Uani 1 1 d . . .
H51A H 0.0759 0.0911 0.6756 0.031 Uiso 1 1 calc R . .
H51B H -0.0129 0.0459 0.6798 0.031 Uiso 1 1 calc R . .
C52 C 0.0932(6) 0.0079(3) 0.7344(2) 0.0315(18) Uani 1 1 d . . .
H52A H 0.1604 -0.0016 0.7339 0.038 Uiso 1 1 calc R . .
H52B H 0.0537 -0.0242 0.7144 0.038 Uiso 1 1 calc R . .
C53 C 0.0540(5) 0.0128(3) 0.7747(2) 0.0244(15) Uani 1 1 d . . .
C54 C 0.1896(5) 0.1004(3) 0.73553(18) 0.0151(13) Uani 1 1 d . . .
H54A H 0.2366 0.0851 0.7156 0.018 Uiso 1 1 calc R . .
H54B H 0.2133 0.0977 0.7608 0.018 Uiso 1 1 calc R . .
C61 C 0.2893(5) 0.4740(3) 0.8759(2) 0.0249(15) Uani 1 1 d . . .
C62 C 0.2843(7) 0.5127(4) 0.8540(2) 0.042(2) Uani 1 1 d . . .
H62A H 0.2542 0.4985 0.8285 0.050 Uiso 1 1 calc R . .
C63 C 0.3234(9) 0.5732(4) 0.8691(3) 0.060(3) Uani 1 1 d . . .
H63A H 0.3231 0.5980 0.8532 0.072 Uiso 1 1 calc R . .
C64 C 0.3625(8) 0.5950(4) 0.9081(3) 0.055(3) Uani 1 1 d U . .
H64A H 0.3857 0.6351 0.9189 0.066 Uiso 1 1 calc R . .
C65 C 0.3673(7) 0.5566(4) 0.9314(3) 0.045(2) Uani 1 1 d . . .
C66 C 0.3317(5) 0.4952(3) 0.9160(2) 0.0298(17) Uani 1 1 d . . .
C67 C 0.3368(6) 0.4603(4) 0.9414(2) 0.0355(19) Uani 1 1 d . . .
H67A H 0.3147 0.4200 0.9314 0.043 Uiso 1 1 calc R . .
C68 C 0.3726(7) 0.4825(5) 0.9800(3) 0.053(3) Uani 1 1 d . . .
H68A H 0.3745 0.4580 0.9960 0.063 Uiso 1 1 calc R . .
C69 C 0.4067(6) 0.5441(5) 0.9951(3) 0.053(3) Uani 1 1 d . . .
H69A H 0.4309 0.5599 1.0215 0.063 Uiso 1 1 calc R . .
C70 C 0.4053(7) 0.5803(5) 0.9725(3) 0.053(3) Uani 1 1 d . . .
H70A H 0.4286 0.6204 0.9831 0.063 Uiso 1 1 calc R . .
C71 C 0.2432(5) 0.4105(3) 0.8572(2) 0.0218(14) Uani 1 1 d . . .
H71A H 0.1820 0.4105 0.8432 0.026 Uiso 1 1 calc R . .
H71B H 0.2266 0.3934 0.8785 0.026 Uiso 1 1 calc R . .
C72 C 0.4065(5) 0.3730(3) 0.8455(2) 0.0208(14) Uani 1 1 d . . .
H72A H 0.4260 0.4122 0.8644 0.025 Uiso 1 1 calc R . .
H72B H 0.4533 0.3665 0.8244 0.025 Uiso 1 1 calc R . .
C73 C 0.4087(5) 0.3261(3) 0.8668(2) 0.0229(15) Uani 1 1 d . . .
C74 C 0.3134(5) 0.3841(3) 0.78940(19) 0.0176(13) Uani 1 1 d . . .
H74A H 0.3650 0.3642 0.7741 0.021 Uiso 1 1 calc R . .
H74B H 0.3311 0.4265 0.7947 0.021 Uiso 1 1 calc R . .
C81 C 0.0110(6) 0.3912(4) 0.9387(2) 0.040(2) Uani 1 1 d . . .
C82 C 0.0204(6) 0.3671(5) 0.9680(2) 0.042(2) Uani 1 1 d . . .
H82A H -0.0101 0.3288 0.9646 0.050 Uiso 1 1 calc R . .
C83 C 0.0757(6) 0.3981(5) 1.0043(3) 0.045(2) Uani 1 1 d . . .
H83A H 0.0801 0.3794 1.0237 0.054 Uiso 1 1 calc R . .
C84 C 0.1217(6) 0.4537(5) 1.0113(2) 0.051(3) Uani 1 1 d . . .
H84A H 0.1586 0.4726 1.0350 0.061 Uiso 1 1 calc R . .
C85 C 0.1139(6) 0.4830(5) 0.9826(2) 0.042(2) Uani 1 1 d . . .
C86 C 0.0594(6) 0.4516(4) 0.9450(2) 0.0367(19) Uani 1 1 d . . .
C87 C 0.0543(6) 0.4837(4) 0.9171(2) 0.039(2) Uani 1 1 d . . .
H87A H 0.0208 0.4648 0.8926 0.047 Uiso 1 1 calc R . .
C88 C 0.0974(7) 0.5419(5) 0.9252(3) 0.049(2) Uani 1 1 d . . .
H88A H 0.0922 0.5616 0.9063 0.059 Uiso 1 1 calc R . .
C89 C 0.1488(7) 0.5713(4) 0.9618(3) 0.051(3) Uani 1 1 d . . .
H89A H 0.1770 0.6105 0.9673 0.061 Uiso 1 1 calc R . .
C90 C 0.1576(6) 0.5432(4) 0.9887(3) 0.041(2) Uani 1 1 d . . .
H90A H 0.1934 0.5634 1.0125 0.050 Uiso 1 1 calc R . .
C91 C -0.0514(5) 0.3610(4) 0.8993(2) 0.0330(19) Uani 1 1 d . . .
H91A H -0.0980 0.3875 0.8970 0.040 Uiso 1 1 calc R . .
H91B H -0.0073 0.3577 0.8774 0.040 Uiso 1 1 calc R . .
C92 C -0.1830(5) 0.3031(4) 0.9237(2) 0.0329(18) Uani 1 1 d . . .
H92A H -0.1762 0.3423 0.9433 0.039 Uiso 1 1 calc R . .
H92B H -0.1711 0.2749 0.9374 0.039 Uiso 1 1 calc R . .
C93 C -0.2867(5) 0.2883(4) 0.9062(2) 0.0307(17) Uani 1 1 d . . .
C94 C -0.0428(5) 0.2545(4) 0.8892(2) 0.0288(17) Uani 1 1 d . . .
H94A H -0.0832 0.2184 0.8896 0.035 Uiso 1 1 calc R . .
H94B H 0.0044 0.2662 0.9118 0.035 Uiso 1 1 calc R . .
C101 C -0.1183(6) 0.5300(3) 0.8577(2) 0.0306(17) Uani 1 1 d . . .
C102 C -0.0703(6) 0.5878(4) 0.8674(3) 0.0370(19) Uani 1 1 d . . .
H10B H -0.0114 0.5944 0.8553 0.044 Uiso 1 1 calc R . .
C103 C -0.1066(7) 0.6368(4) 0.8946(3) 0.047(2) Uani 1 1 d . . .
H10C H -0.0719 0.6747 0.9004 0.056 Uiso 1 1 calc R . .
C104 C -0.1939(7) 0.6278(4) 0.9124(3) 0.046(2) Uani 1 1 d . . .
H10D H -0.2191 0.6601 0.9298 0.055 Uiso 1 1 calc R . .
C105 C -0.2464(6) 0.5698(4) 0.9044(2) 0.0366(19) Uani 1 1 d . . .
C106 C -0.2070(6) 0.5203(3) 0.8773(2) 0.0288(16) Uani 1 1 d . . .
C107 C -0.2579(6) 0.4617(4) 0.8723(2) 0.0312(17) Uani 1 1 d . . .
H10E H -0.2325 0.4285 0.8560 0.037 Uiso 1 1 calc R . .
C108 C -0.3437(6) 0.4548(4) 0.8916(2) 0.041(2) Uani 1 1 d . . .
H10F H -0.3749 0.4167 0.8885 0.049 Uiso 1 1 calc R . .
C109 C -0.3858(6) 0.5040(5) 0.9159(3) 0.045(2) Uani 1 1 d . . .
H10G H -0.4461 0.4987 0.9273 0.054 Uiso 1 1 calc R . .
C110 C -0.3364(7) 0.5595(5) 0.9222(3) 0.045(2) Uani 1 1 d . . .
H11I H -0.3630 0.5918 0.9390 0.054 Uiso 1 1 calc R . .
C111 C -0.0703(5) 0.4812(3) 0.8281(2) 0.0263(15) Uani 1 1 d . . .
H11C H 0.0005 0.4932 0.8304 0.032 Uiso 1 1 calc R . .
H11D H -0.0824 0.4457 0.8362 0.032 Uiso 1 1 calc R . .
C112 C -0.1090(6) 0.5173(3) 0.7703(2) 0.0286(17) Uani 1 1 d . . .
H11E H -0.0828 0.5533 0.7911 0.034 Uiso 1 1 calc R . .
H11F H -0.1777 0.5198 0.7648 0.034 Uiso 1 1 calc R . .
C113 C -0.0523(5) 0.5125(3) 0.7330(2) 0.0209(14) Uani 1 1 d . . .
C114 C -0.1968(5) 0.4238(3) 0.7741(2) 0.0244(15) Uani 1 1 d . . .
H11G H -0.2213 0.4227 0.7480 0.029 Uiso 1 1 calc R . .
H11H H -0.2456 0.4391 0.7933 0.029 Uiso 1 1 calc R . .
C121 C -0.5054(8) 0.3777(5) 0.3178(3) 0.039(3) Uani 0.50 1 d PDU A 1
C122 C -0.5949(7) 0.3938(5) 0.3188(3) 0.028(3) Uani 0.50 1 d PDU A 1
H12C H -0.6174 0.4181 0.3423 0.033 Uiso 0.50 1 calc PR A 1
C123 C -0.6529(7) 0.3742(6) 0.2851(3) 0.038(4) Uani 0.50 1 d PDU A 1
H12D H -0.7165 0.3843 0.2849 0.046 Uiso 0.50 1 calc PR A 1
C124 C -0.6171(9) 0.3399(7) 0.2519(3) 0.043(4) Uani 0.50 1 d PDU A 1
H12E H -0.6560 0.3279 0.2284 0.052 Uiso 0.50 1 calc PR A 1
C125 C -0.5285(7) 0.3222(5) 0.2511(3) 0.042(4) Uani 0.50 1 d PGDU A 1
C126 C -0.4679(6) 0.3425(5) 0.2858(3) 0.031(3) Uani 0.50 1 d PGDU A 1
C127 C -0.3735(8) 0.3259(5) 0.2856(4) 0.046(4) Uani 0.50 1 d PGDU A 1
H12F H -0.3331 0.3395 0.3088 0.055 Uiso 0.50 1 calc PR A 1
C128 C -0.3395(10) 0.2889(6) 0.2507(4) 0.055(7) Uani 0.50 1 d PGU A 1
H12G H -0.2765 0.2778 0.2505 0.067 Uiso 0.50 1 calc PR A 1
C129 C -0.4000(10) 0.2686(6) 0.2160(4) 0.066(6) Uani 0.50 1 d PGU A 1
H12H H -0.3774 0.2440 0.1927 0.080 Uiso 0.50 1 calc PR A 1
C130 C -0.4945(9) 0.2853(5) 0.2161(3) 0.050(5) Uani 0.50 1 d PGU A 1
H13G H -0.5349 0.2717 0.1930 0.060 Uiso 0.50 1 calc PR A 1
C131 C -0.4473(8) 0.3907(5) 0.3528(3) 0.069(3) Uani 0.50 1 d PDU A 1
H13A H -0.3982 0.3634 0.3490 0.083 Uiso 0.50 1 calc PR A 1
H13B H -0.4882 0.3861 0.3744 0.083 Uiso 0.50 1 calc PR A 1
C132 C -0.3163(7) 0.4649(6) 0.3348(3) 0.064(3) Uani 1 1 d U A .
H13C H -0.3207 0.5011 0.3281 0.077 Uiso 1 1 calc R . .
H13D H -0.3308 0.4318 0.3105 0.077 Uiso 1 1 calc R . .
C133 C -0.2101(5) 0.4659(4) 0.3500(3) 0.034(2) Uani 1 1 d . . .
C134 C -0.4593(7) 0.5081(5) 0.3690(3) 0.055(3) Uani 1 1 d U A .
H13E H -0.5052 0.4970 0.3460 0.067 Uiso 1 1 calc R . .
H13F H -0.4194 0.5449 0.3696 0.067 Uiso 1 1 calc R . .
C141 C -0.5081(10) 0.3499(5) 0.3145(3) 0.039(3) Uani 0.50 1 d PDU A 2
C142 C -0.5147(12) 0.3758(6) 0.2858(4) 0.067(6) Uani 0.50 1 d PDU A 2
H14C H -0.4828 0.4141 0.2902 0.081 Uiso 0.50 1 calc PR A 2
C143 C -0.5649(17) 0.3487(8) 0.2514(5) 0.102(12) Uani 0.50 1 d PDU A 2
H14D H -0.5639 0.3670 0.2315 0.122 Uiso 0.50 1 calc PR A 2
C144 C -0.6168(15) 0.2954(8) 0.2453(4) 0.070(6) Uani 0.50 1 d PDU A 2
H14E H -0.6599 0.2792 0.2230 0.084 Uiso 0.50 1 calc PR A 2
C145 C -0.6068(10) 0.2655(5) 0.2709(3) 0.070(7) Uani 0.50 1 d PGD A 2
C146 C -0.5563(10) 0.2936(5) 0.3075(3) 0.058(6) Uani 0.50 1 d PGD A 2
C147 C -0.5506(10) 0.2634(5) 0.3353(4) 0.057(5) Uani 0.50 1 d PGD A 2
H14F H -0.5168 0.2821 0.3598 0.069 Uiso 0.50 1 calc PR A 2
C148 C -0.5953(11) 0.2051(6) 0.3267(4) 0.060(6) Uani 0.50 1 d PG A 2
H14G H -0.5914 0.1850 0.3453 0.072 Uiso 0.50 1 calc PR A 2
C149 C -0.6457(11) 0.1770(6) 0.2901(5) 0.069(7) Uani 0.50 1 d PG A 2
H14H H -0.6756 0.1381 0.2843 0.083 Uiso 0.50 1 calc PR A 2
C150 C -0.6515(10) 0.2072(6) 0.2623(4) 0.071(9) Uani 0.50 1 d PG A 2
H15C H -0.6853 0.1884 0.2378 0.085 Uiso 0.50 1 calc PR A 2
C151 C -0.4473(8) 0.3907(5) 0.3528(3) 0.069(3) Uani 0.50 1 d PD A 2
H15A H -0.3956 0.3679 0.3562 0.083 Uiso 0.50 1 calc PR A 2
H15B H -0.4912 0.3911 0.3744 0.083 Uiso 0.50 1 calc PR A 2
C161 C -0.7758(7) 0.2853(5) 0.3871(4) 0.057(3) Uani 1 1 d U . .
C162 C -0.7597(11) 0.2522(6) 0.4127(5) 0.082(4) Uani 1 1 d U . .
H16A H -0.7288 0.2718 0.4376 0.099 Uiso 1 1 calc R . .
C163 C -0.7866(14) 0.1940(9) 0.4030(6) 0.116(6) Uani 1 1 d U . .
H16B H -0.7704 0.1730 0.4200 0.139 Uiso 1 1 calc R . .
C164 C -0.8341(10) 0.1677(6) 0.3706(5) 0.082(4) Uani 1 1 d U . .
H16C H -0.8586 0.1279 0.3659 0.099 Uiso 1 1 calc R . .
C165 C -0.8543(12) 0.1940(9) 0.3396(6) 0.108(5) Uani 1 1 d U . .
C166 C -0.8240(8) 0.2573(5) 0.3473(4) 0.065(3) Uani 1 1 d U . .
C167 C -0.8358(8) 0.2907(5) 0.3210(4) 0.064(3) Uani 1 1 d . . .
H16D H -0.8164 0.3314 0.3288 0.076 Uiso 1 1 calc R . .
C168 C -0.8784(10) 0.2598(7) 0.2824(5) 0.088(4) Uani 1 1 d U . .
H16E H -0.8864 0.2792 0.2636 0.105 Uiso 1 1 calc R . .
C169 C -0.9107(10) 0.1930(8) 0.2730(5) 0.102(5) Uani 1 1 d U . .
H16F H -0.9398 0.1691 0.2486 0.122 Uiso 1 1 calc R . .
C170 C -0.8929(13) 0.1722(9) 0.3036(7) 0.113(6) Uani 1 1 d U . .
H17G H -0.9137 0.1317 0.2972 0.136 Uiso 1 1 calc R . .
C171 C -0.7406(6) 0.3503(5) 0.4024(3) 0.057(3) Uani 1 1 d . . .
H17A H -0.7322 0.3651 0.3797 0.069 Uiso 1 1 calc R . .
H17B H -0.6760 0.3556 0.4156 0.069 Uiso 1 1 calc R . .
C172 C -0.9066(6) 0.3838(5) 0.4129(3) 0.046(3) Uani 1 1 d . . .
H17C H -0.9536 0.3919 0.4339 0.055 Uiso 1 1 calc R . .
H17D H -0.9257 0.3438 0.3954 0.055 Uiso 1 1 calc R . .
C173 C -0.9104(5) 0.4274(4) 0.3893(3) 0.037(2) Uani 1 1 d . . .
C174 C -0.8119(6) 0.3780(5) 0.4708(3) 0.050(3) Uani 1 1 d . . .
H17E H -0.8279 0.3358 0.4670 0.060 Uiso 1 1 calc R . .
H17F H -0.8645 0.3980 0.4853 0.060 Uiso 1 1 calc R . .
C181 C -0.3932(8) 0.2328(6) 0.3993(3) 0.063(3) Uani 1 1 d U . .
C182 C -0.4449(10) 0.1779(7) 0.3895(4) 0.078(4) Uani 1 1 d U . .
H18A H -0.5067 0.1734 0.4000 0.093 Uiso 1 1 calc R . .
C183 C -0.4091(10) 0.1273(7) 0.3642(4) 0.086(4) Uani 1 1 d U . .
H18B H -0.4455 0.0901 0.3592 0.103 Uiso 1 1 calc R . .
C184 C -0.3192(10) 0.1332(6) 0.3467(4) 0.074(3) Uani 1 1 d U . .
H18C H -0.2954 0.0997 0.3300 0.089 Uiso 1 1 calc R . .
C185 C -0.2644(9) 0.1885(6) 0.3538(3) 0.063(3) Uani 1 1 d U . .
C186 C -0.3010(7) 0.2413(6) 0.3801(3) 0.063(3) Uani 1 1 d . . .
C187 C -0.2489(7) 0.2963(6) 0.3838(3) 0.063(3) Uani 1 1 d . . .
H18D H -0.2729 0.3305 0.3993 0.076 Uiso 1 1 calc R . .
C188 C -0.1610(7) 0.3008(6) 0.3644(3) 0.059(3) Uani 1 1 d . . .
H18E H -0.1268 0.3381 0.3673 0.071 Uiso 1 1 calc R . .
C189 C -0.1226(8) 0.2498(7) 0.3406(4) 0.069(4) Uani 1 1 d . . .
H18F H -0.0630 0.2534 0.3284 0.083 Uiso 1 1 calc R . .
C190 C -0.1722(8) 0.1965(7) 0.3358(4) 0.070(4) Uani 1 1 d . . .
H19G H -0.1461 0.1632 0.3201 0.085 Uiso 1 1 calc R . .
C191 C -0.4375(7) 0.2831(6) 0.4290(3) 0.068(4) Uani 1 1 d . . .
H19A H -0.4230 0.3184 0.4208 0.081 Uiso 1 1 calc R . .
H19B H -0.5086 0.2730 0.4272 0.081 Uiso 1 1 calc R . .
C192 C -0.4028(8) 0.2443(5) 0.4848(3) 0.052(3) Uani 1 1 d . . .
H19C H -0.3357 0.2351 0.4855 0.062 Uiso 1 1 calc R . .
H19D H -0.4416 0.2110 0.4654 0.062 Uiso 1 1 calc R . .
C193 C -0.4459(6) 0.2529(5) 0.5265(3) 0.043(2) Uani 1 1 d . . .
C194 C -0.3071(7) 0.3366(5) 0.4815(3) 0.052(3) Uani 1 1 d . . .
H19E H -0.2619 0.3207 0.4609 0.063 Uiso 1 1 calc R . .
H19F H -0.2797 0.3359 0.5068 0.063 Uiso 1 1 calc R . .
C201 C 0.6094(8) -0.2601(6) 0.8936(3) 0.071(4) Uani 1 1 d . . .
C202 C 0.5581(10) -0.3157(6) 0.8816(3) 0.075(4) Uani 1 1 d U . .
H20A H 0.4964 -0.3216 0.8919 0.090 Uiso 1 1 calc R . .
C203 C 0.5950(10) -0.3656(7) 0.8541(4) 0.079(4) Uani 1 1 d U . .
H20B H 0.5600 -0.4035 0.8472 0.095 Uiso 1 1 calc R . .
C204 C 0.6816(9) -0.3551(6) 0.8389(3) 0.071(4) Uani 1 1 d . . .
H20C H 0.7071 -0.3872 0.8213 0.085 Uiso 1 1 calc R . .
C205 C 0.7376(8) -0.2986(6) 0.8477(3) 0.063(3) Uani 1 1 d . . .
C206 C 0.7009(7) -0.2480(6) 0.8752(3) 0.061(3) Uani 1 1 d . . .
C207 C 0.7526(7) -0.1908(6) 0.8813(3) 0.060(3) Uani 1 1 d . . .
H20D H 0.7282 -0.1575 0.8979 0.072 Uiso 1 1 calc R . .
C208 C 0.8408(7) -0.1846(6) 0.8621(3) 0.061(3) Uani 1 1 d . . .
H20E H 0.8754 -0.1470 0.8664 0.073 Uiso 1 1 calc R . .
C209 C 0.8773(8) -0.2332(6) 0.8368(3) 0.068(4) Uani 1 1 d . . .
H20F H 0.9363 -0.2284 0.8244 0.082 Uiso 1 1 calc R . .
C210 C 0.8272(9) -0.2881(7) 0.8300(3) 0.071(4) Uani 1 1 d . . .
H21G H 0.8533 -0.3203 0.8129 0.086 Uiso 1 1 calc R . .
C211 C 0.5643(7) -0.2118(6) 0.9246(3) 0.062(3) Uani 1 1 d . . .
H21A H 0.5778 -0.1753 0.9178 0.075 Uiso 1 1 calc R . .
H21B H 0.4932 -0.2225 0.9227 0.075 Uiso 1 1 calc R . .
C212 C 0.6012(8) -0.2555(4) 0.9780(3) 0.050(3) Uani 1 1 d . . .
H21C H 0.6692 -0.2627 0.9799 0.060 Uiso 1 1 calc R . .
H21D H 0.5671 -0.2886 0.9569 0.060 Uiso 1 1 calc R . .
C213 C 0.5526(6) -0.2522(4) 1.0176(3) 0.039(2) Uani 1 1 d . . .
C214 C 0.6941(6) -0.1606(4) 0.9777(3) 0.043(2) Uani 1 1 d . . .
H21E H 0.7400 -0.1748 0.9570 0.052 Uiso 1 1 calc R . .
H21F H 0.7214 -0.1630 1.0025 0.052 Uiso 1 1 calc R . .
C221 C 0.4971(8) -0.1023(6) 0.8173(2) 0.040(3) Uani 0.50 1 d PDU B 1
C222 C 0.4070(7) -0.0863(5) 0.8179(3) 0.029(3) Uani 0.50 1 d PDU B 1
H22B H 0.3827 -0.0640 0.8417 0.035 Uiso 0.50 1 calc PR B 1
C223 C 0.3513(8) -0.1028(6) 0.7837(3) 0.042(4) Uani 0.50 1 d PDU B 1
H22C H 0.2879 -0.0924 0.7834 0.051 Uiso 0.50 1 calc PR B 1
C224 C 0.3892(9) -0.1345(7) 0.7500(3) 0.042(4) Uani 0.50 1 d PDU B 1
H22D H 0.3528 -0.1437 0.7260 0.050 Uiso 0.50 1 calc PR B 1
C225 C 0.4768(7) -0.1533(5) 0.7496(2) 0.040(4) Uani 0.50 1 d PGDU B 1
C226 C 0.5357(6) -0.1356(4) 0.7843(2) 0.025(3) Uani 0.50 1 d PGD B 1
C227 C 0.6293(7) -0.1523(5) 0.7838(3) 0.036(4) Uani 0.50 1 d PGD B 1
H22E H 0.6689 -0.1404 0.8072 0.043 Uiso 0.50 1 calc PR B 1
C228 C 0.6641(9) -0.1867(6) 0.7486(4) 0.045(6) Uani 0.50 1 d PGU B 1
H22F H 0.7271 -0.1980 0.7483 0.054 Uiso 0.50 1 calc PR B 1
C229 C 0.6052(9) -0.2045(6) 0.7139(4) 0.059(6) Uani 0.50 1 d PGU B 1
H22G H 0.6286 -0.2276 0.6902 0.071 Uiso 0.50 1 calc PR B 1
C230 C 0.5116(8) -0.1877(5) 0.7144(3) 0.048(5) Uani 0.50 1 d PGU B 1
H23H H 0.4720 -0.1996 0.6911 0.058 Uiso 0.50 1 calc PR B 1
C231 C 0.5514(8) -0.0956(6) 0.8531(3) 0.073(3) Uani 0.50 1 d PDU B 1
H23B H 0.5981 -0.1244 0.8486 0.088 Uiso 0.50 1 calc PR B 1
H23C H 0.5075 -0.1011 0.8736 0.088 Uiso 0.50 1 calc PR B 1
C232 C 0.6881(7) -0.0189(6) 0.8381(3) 0.064(3) Uani 1 1 d U B .
H23D H 0.6825 0.0178 0.8322 0.077 Uiso 1 1 calc R . .
H23E H 0.6759 -0.0512 0.8133 0.077 Uiso 1 1 calc R . .
C233 C 0.7935(6) -0.0169(4) 0.8539(3) 0.037(2) Uani 1 1 d . . .
C234 C 0.5450(7) 0.0213(5) 0.8724(3) 0.052(3) Uani 1 1 d U B .
H23F H 0.4994 0.0118 0.8494 0.062 Uiso 1 1 calc R . .
H23G H 0.5854 0.0585 0.8743 0.062 Uiso 1 1 calc R . .
C241 C 0.4920(10) -0.1352(5) 0.8146(3) 0.040(3) Uani 0.50 1 d PDU B 2
C242 C 0.4877(11) -0.1084(5) 0.7863(4) 0.057(6) Uani 0.50 1 d PD B 2
H24B H 0.5197 -0.0700 0.7914 0.069 Uiso 0.50 1 calc PR B 2
C243 C 0.4392(14) -0.1349(6) 0.7513(4) 0.064(7) Uani 0.50 1 d PDU B 2
H24C H 0.4419 -0.1162 0.7316 0.077 Uiso 0.50 1 calc PR B 2
C244 C 0.3864(12) -0.1885(6) 0.7443(4) 0.054(5) Uani 0.50 1 d PD B 2
H24D H 0.3447 -0.2044 0.7217 0.064 Uiso 0.50 1 calc PR B 2
C245 C 0.3941(8) -0.2186(4) 0.7699(3) 0.046(4) Uani 0.50 1 d PGD B 2
C246 C 0.4449(8) -0.1917(4) 0.8064(3) 0.042(4) Uani 0.50 1 d PGD B 2
C247 C 0.4500(8) -0.2227(4) 0.8336(3) 0.049(5) Uani 0.50 1 d PGD B 2
H24E H 0.4842 -0.2046 0.8581 0.058 Uiso 0.50 1 calc PR B 2
C248 C 0.4043(9) -0.2805(5) 0.8245(4) 0.044(4) Uani 0.50 1 d PG B 2
H24F H 0.4078 -0.3013 0.8428 0.053 Uiso 0.50 1 calc PR B 2
C249 C 0.3535(9) -0.3074(5) 0.7881(4) 0.053(5) Uani 0.50 1 d PG B 2
H24G H 0.3228 -0.3462 0.7819 0.064 Uiso 0.50 1 calc PR B 2
C250 C 0.3484(9) -0.2764(5) 0.7608(3) 0.043(6) Uani 0.50 1 d PG B 2
H25C H 0.3143 -0.2945 0.7364 0.051 Uiso 0.50 1 calc PR B 2
C251 C 0.5514(8) -0.0956(6) 0.8531(3) 0.073(3) Uani 0.50 1 d PD B 2
H25A H 0.6013 -0.1195 0.8567 0.088 Uiso 0.50 1 calc PR B 2
H25B H 0.5058 -0.0953 0.8742 0.088 Uiso 0.50 1 calc PR B 2
C261 C 0.2218(6) -0.2098(4) 0.8801(3) 0.044(2) Uani 1 1 d . . .
C262 C 0.2328(10) -0.2475(5) 0.9017(4) 0.070(4) Uani 1 1 d . . .
H26A H 0.2616 -0.2317 0.9273 0.084 Uiso 1 1 calc R . .
C263 C 0.2032(11) -0.3083(6) 0.8875(4) 0.084(4) Uani 1 1 d U . .
H26B H 0.2125 -0.3320 0.9035 0.101 Uiso 1 1 calc R . .
C264 C 0.1618(11) -0.3326(6) 0.8511(5) 0.086(4) Uani 1 1 d U . .
H26C H 0.1436 -0.3735 0.8419 0.104 Uiso 1 1 calc R . .
C265 C 0.1438(9) -0.2980(7) 0.8253(5) 0.085(4) Uani 1 1 d . . .
C266 C 0.1740(7) -0.2347(5) 0.8400(3) 0.053(3) Uani 1 1 d . . .
C267 C 0.1598(8) -0.1998(6) 0.8155(3) 0.061(3) Uani 1 1 d . . .
H26D H 0.1775 -0.1589 0.8245 0.073 Uiso 1 1 calc R . .
C268 C 0.1175(10) -0.2286(8) 0.7766(4) 0.086(4) Uani 1 1 d . . .
H26E H 0.1090 -0.2066 0.7594 0.103 Uiso 1 1 calc R . .
C269 C 0.0884(12) -0.2903(9) 0.7639(5) 0.106(5) Uani 1 1 d U . .
H26F H 0.0589 -0.3085 0.7386 0.127 Uiso 1 1 calc R . .
C270 C 0.1025(11) -0.3229(8) 0.7875(5) 0.100(5) Uani 1 1 d U . .
H27H H 0.0838 -0.3637 0.7781 0.120 Uiso 1 1 calc R . .
C271 C 0.2588(6) -0.1458(4) 0.8965(3) 0.039(2) Uani 1 1 d . . .
H27B H 0.2670 -0.1296 0.8744 0.047 Uiso 1 1 calc R . .
H27C H 0.3235 -0.1418 0.9092 0.047 Uiso 1 1 calc R . .
C272 C 0.0952(6) -0.1113(4) 0.9075(3) 0.038(2) Uani 1 1 d . . .
H27D H 0.0469 -0.1065 0.9280 0.046 Uiso 1 1 calc R . .
H27E H 0.0774 -0.1498 0.8878 0.046 Uiso 1 1 calc R . .
C273 C 0.0920(6) -0.0632(4) 0.8877(3) 0.039(2) Uani 1 1 d . . .
C274 C 0.1890(5) -0.1231(4) 0.9641(3) 0.0333(19) Uani 1 1 d . . .
H27F H 0.1726 -0.1657 0.9584 0.040 Uiso 1 1 calc R . .
H27G H 0.1362 -0.1041 0.9792 0.040 Uiso 1 1 calc R . .
C303 C 0.2046(6) 0.1155(4) 0.8691(3) 0.038(2) Uani 1 1 d . . .
H30B H 0.2153 0.0750 0.8550 0.045 Uiso 1 1 calc R . .
H30C H 0.1828 0.1331 0.8496 0.045 Uiso 1 1 calc R . .
C304 C 0.1240(6) 0.1147(4) 0.8991(3) 0.040(2) Uani 1 1 d . . .
H30D H 0.1437 0.0949 0.9176 0.048 Uiso 1 1 calc R . .
H30E H 0.1156 0.1552 0.9143 0.048 Uiso 1 1 calc R . .
C302 C 0.3005(6) 0.1501(4) 0.8894(3) 0.038(2) Uani 1 1 d . . .
H30F H 0.3212 0.1327 0.9092 0.046 Uiso 1 1 calc R . .
H30G H 0.2893 0.1905 0.9033 0.046 Uiso 1 1 calc R . .
C301 C 0.3826(5) 0.1513(3) 0.8610(2) 0.0305(17) Uani 1 1 d . . .
H30H H 0.3906 0.1110 0.8455 0.037 Uiso 1 1 calc R . .
H30I H 0.3644 0.1717 0.8425 0.037 Uiso 1 1 calc R . .
C305 C -0.3780(5) 0.3670(4) 0.6477(3) 0.0316(17) Uani 1 1 d . . .
H30J H -0.3615 0.3490 0.6677 0.038 Uiso 1 1 calc R . .
H30K H -0.3853 0.4082 0.6613 0.038 Uiso 1 1 calc R . .
C306 C -0.2934(5) 0.3649(4) 0.6196(2) 0.0316(17) Uani 1 1 d . . .
H30L H -0.3130 0.3777 0.5974 0.038 Uiso 1 1 calc R . .
H30M H -0.2792 0.3243 0.6089 0.038 Uiso 1 1 calc R . .
C307 C -0.1999(5) 0.4043(3) 0.6406(2) 0.0287(16) Uani 1 1 d . . .
H30N H -0.1809 0.3921 0.6631 0.034 Uiso 1 1 calc R . .
H30O H -0.2135 0.4451 0.6507 0.034 Uiso 1 1 calc R . .
C308 C -0.1144(5) 0.4007(4) 0.6122(2) 0.0336(18) Uani 1 1 d . . .
H30P H -0.1050 0.3595 0.6001 0.040 Uiso 1 1 calc R . .
H30Q H -0.1309 0.4165 0.5910 0.040 Uiso 1 1 calc R . .
O61 O 0.2800(5) -0.2665(3) 0.99496(18) 0.0437(15) Uani 1 1 d . . .
O62 O 0.2222(5) 0.5277(3) 0.75544(19) 0.0467(16) Uani 1 1 d . . .
O63 O 0.7915(5) -0.0042(3) 0.7537(2) 0.0528(17) Uani 1 1 d . . .
O64 O -0.0603(5) 0.4900(4) 0.4514(2) 0.060(2) Uani 1 1 d . . .
O65 O -0.8668(5) 0.3750(3) 0.5814(2) 0.057(2) Uani 1 1 d . . .
O66 O -0.7110(5) 0.2375(4) 0.5043(2) 0.062(2) Uani 1 1 d . . .
O67 O -0.3609(6) 0.1305(4) 0.8316(3) 0.088(3) Uani 1 1 d . . .
O68 O -0.0576(5) 0.4125(4) 0.5042(3) 0.069(2) Uani 1 1 d . . .
O69 O 0.4399(6) 0.2505(5) 0.7093(2) 0.090(3) Uani 1 1 d . . .
O70 O -0.4418(7) 0.2631(5) 0.8038(3) 0.092(3) Uani 1 1 d U . .
O71 O 0.5563(6) 0.3445(5) 0.7563(2) 0.085(3) Uani 1 1 d U . .
O72 O 0.4380(6) 0.1683(5) 0.7588(3) 0.095(3) Uani 1 1 d U . .
O73 O -1.0129(7) 0.3104(5) 0.5280(3) 0.100(3) Uani 1 1 d U . .
O74 O -0.9177(6) 0.2133(5) 0.4845(3) 0.084(3) Uani 1 1 d . . .
O75 O 0.2209(8) 0.3001(6) 0.9357(3) 0.119(4) Uani 1 1 d U . .
O76 O 0.1413(10) 0.2490(6) 0.9950(4) 0.138(5) Uani 1 1 d U . .
O85 O 0.0525(9) 0.0795(7) 0.0005(4) 0.147(5) Uani 1 1 d U . .
O86 O -0.0538(10) -0.0078(7) -0.0494(4) 0.153(5) Uani 1 1 d U . .
O77 O 0.3716(7) 0.3939(4) 0.6780(3) 0.023(2) Uani 0.50 1 d P C 1
O78 O -0.0788(15) 0.2362(7) 0.9915(6) 0.069(5) Uani 0.67 1 d P D 1
O79 O 0.4226(10) 0.5522(7) 0.7739(4) 0.053(4) Uani 0.50 1 d P E 1
O80 O -0.4164(12) 0.0208(7) 0.7635(5) 0.060(4) Uani 0.50 1 d PU F 1
O81 O 0.5198(11) 0.4544(6) 0.7320(4) 0.058(4) Uani 0.50 1 d P G 1
O82 O -0.1298(8) 0.1349(6) -0.0711(4) 0.043(3) Uani 0.50 1 d P H 1
O83 O -0.199(3) 0.1153(16) -0.1482(10) 0.181(13) Uani 0.50 1 d PU I 1
O77A O 0.264(3) 0.4063(16) 0.6555(11) 0.178(13) Uani 0.50 1 d PU J 2
O78A O -0.071(3) 0.2583(15) 1.0017(12) 0.061(10) Uani 0.33 1 d PU K 2
O79A O 0.4314(12) 0.4987(6) 0.7451(5) 0.066(4) Uani 0.50 1 d P L 2
O80A O -0.5018(11) 0.0705(7) 0.7822(5) 0.070(4) Uani 0.50 1 d P M 2
O81A O 0.428(2) 0.3780(14) 0.7046(9) 0.158(11) Uani 0.50 1 d PU N 2
O82A O -0.0645(10) 0.1219(7) -0.0431(4) 0.058(4) Uani 0.50 1 d P O 2
O83A O -0.2403(17) 0.1544(10) -0.0935(6) 0.102(6) Uani 0.50 1 d PU P 2
O80B O -0.4091(11) -0.0214(8) 0.7370(6) 0.074(5) Uani 0.50 1 d P Q 2
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
O8 Zn1 O23 179.36(18) . .
O8 Zn1 O3 93.23(17) . .
O23 Zn1 O3 87.09(18) . .
O8 Zn1 O18 86.71(17) . .
O23 Zn1 O18 92.98(18) . .
O3 Zn1 O18 178.24(16) . .
O8 Zn1 O28 88.61(16) . .
O23 Zn1 O28 90.86(17) . .
O3 Zn1 O28 86.37(17) . .
O18 Zn1 O28 95.39(17) . .
O8 Zn1 O13 91.86(17) . .
O23 Zn1 O13 88.68(18) . .
O3 Zn1 O13 93.35(17) . .
O18 Zn1 O13 84.89(17) . .
O28 Zn1 O13 179.47(17) . .
O9 Zn2 O30 115.8(2) . .
O9 Zn2 O1 93.84(19) . .
O30 Zn2 O1 100.9(2) . .
O9 Zn2 N1 119.6(2) . .
O30 Zn2 N1 124.4(2) . .
O1 Zn2 N1 80.1(2) . .
O9 Zn2 O3 96.84(18) . .
O30 Zn2 O3 88.67(18) . .
O1 Zn2 O3 160.88(18) . .
N1 Zn2 O3 80.80(19) . .
O14 Zn3 O20 116.30(19) . .
O14 Zn3 O6 94.13(19) . .
O20 Zn3 O6 96.37(19) . .
O14 Zn3 N2 118.4(2) . .
O20 Zn3 N2 125.32(19) . .
O6 Zn3 N2 80.40(19) . .
O14 Zn3 O8 98.76(17) . .
O20 Zn3 O8 89.38(17) . .
O6 Zn3 O8 161.81(17) . .
N2 Zn3 O8 82.20(18) . .
O4 Zn4 O25 112.6(2) . .
O4 Zn4 O11 103.7(2) . .
O25 Zn4 O11 85.8(2) . .
O4 Zn4 O13 105.76(18) . .
O25 Zn4 O13 91.6(2) . .
O11 Zn4 O13 149.04(19) . .
O4 Zn4 N3 112.4(2) . .
O25 Zn4 N3 134.6(2) . .
O11 Zn4 N3 78.0(2) . .
O13 Zn4 N3 82.15(19) . .
O24 Zn5 O15 117.4(2) . .
O24 Zn5 O16 91.7(2) . .
O15 Zn5 O16 98.9(2) . .
O24 Zn5 N4 117.7(2) . .
O15 Zn5 N4 124.9(2) . .
O16 Zn5 N4 80.3(2) . .
O24 Zn5 O18 98.12(19) . .
O15 Zn5 O18 90.31(18) . .
O16 Zn5 O18 161.69(18) . .
N4 Zn5 O18 81.47(19) . .
O29 Zn6 O5 115.7(2) . .
O29 Zn6 O21 97.2(2) . .
O5 Zn6 O21 92.1(2) . .
O29 Zn6 O23 101.20(18) . .
O5 Zn6 O23 89.2(2) . .
O21 Zn6 O23 158.96(19) . .
O29 Zn6 N5 115.6(2) . .
O5 Zn6 N5 128.8(2) . .
O21 Zn6 N5 80.2(2) . .
O23 Zn6 N5 82.7(2) . .
O19 Zn7 O10 116.27(19) . .
O19 Zn7 O26 101.19(19) . .
O10 Zn7 O26 86.17(19) . .
O19 Zn7 O28 104.19(18) . .
O10 Zn7 O28 88.90(19) . .
O26 Zn7 O28 153.66(18) . .
O19 Zn7 N6 118.1(2) . .
O10 Zn7 N6 125.3(2) . .
O26 Zn7 N6 78.49(19) . .
O28 Zn7 N6 83.41(19) . .
O17 Zn8 O22 101.2(2) . 1_655
O17 Zn8 N13 125.7(3) . .
O22 Zn8 N13 106.8(3) 1_655 .
O17 Zn8 O47 104.3(2) . 2_657
O22 Zn8 O47 105.0(2) 1_655 2_657
N13 Zn8 O47 111.7(3) . 2_657
O57 Zn9 N14 125.3(3) . .
O57 Zn9 O52 100.5(2) . 1_455
N14 Zn9 O52 106.3(3) . 1_455
O57 Zn9 O12 101.2(2) . .
N14 Zn9 O12 116.2(3) . .
O52 Zn9 O12 104.7(2) 1_455 .
O2 Zn10 O7 101.3(2) . 1_455
O2 Zn10 N15 125.1(2) . .
O7 Zn10 N15 104.5(2) 1_455 .
O2 Zn10 O42 100.6(2) . .
O7 Zn10 O42 105.9(2) 1_455 .
N15 Zn10 O42 117.3(3) . .
O37 Zn11 N16 124.3(3) 2_466 .
O37 Zn11 O32 102.5(2) 2_466 2_566
N16 Zn11 O32 106.1(2) . 2_566
O37 Zn11 O27 103.8(2) 2_466 .
N16 Zn11 O27 112.3(2) . .
O32 Zn11 O27 106.2(2) 2_566 .
Zn12 Zn12 O33 109.5(11) 2_466 2_466
Zn12 Zn12 O43 126.6(11) 2_466 2_466
O33 Zn12 O43 99.6(3) 2_466 2_466
Zn12 Zn12 O38 111.9(11) 2_466 2_466
O33 Zn12 O38 100.9(3) 2_466 2_466
O43 Zn12 O38 104.8(3) 2_466 2_466
Zn12 Zn12 O33 56.7(10) 2_466 .
O33 Zn12 O33 166.21(15) 2_466 .
O43 Zn12 O33 90.1(3) 2_466 .
O38 Zn12 O33 85.8(3) 2_466 .
Zn12 Zn12 O38 54.8(9) 2_466 .
O33 Zn12 O38 85.1(3) 2_466 .
O43 Zn12 O38 85.5(3) 2_466 .
O38 Zn12 O38 166.73(17) 2_466 .
O33 Zn12 O38 86.0(3) . .
Zn12 Zn12 O43 42.3(9) 2_466 .
O33 Zn12 O43 86.5(3) 2_466 .
O43 Zn12 O43 168.9(2) 2_466 .
O38 Zn12 O43 82.8(3) 2_466 .
O33 Zn12 O43 82.3(3) . .
O38 Zn12 O43 85.9(3) . .
O44 Zn13 O40 116.5(3) . 2_466
O44 Zn13 O31 94.3(2) . .
O40 Zn13 O31 96.8(3) 2_466 .
O44 Zn13 N7 117.1(4) . .
O40 Zn13 N7 126.4(3) 2_466 .
O31 Zn13 N7 79.9(3) . .
O44 Zn13 O33 100.2(2) . .
O40 Zn13 O33 87.7(3) 2_466 .
O31 Zn13 O33 161.0(2) . .
N7 Zn13 O33 82.6(3) . .
O34 Zn14 O45 115.7(3) . 2_466
O34 Zn14 O36 92.9(2) . .
O45 Zn14 O36 101.1(2) 2_466 .
O34 Zn14 N8 117.2(3) . .
O45 Zn14 N8 127.0(3) 2_466 .
O36 Zn14 N8 80.6(2) . .
O34 Zn14 O38 96.5(2) . .
O45 Zn14 O38 89.0(3) 2_466 .
O36 Zn14 O38 161.6(2) . .
N8 Zn14 O38 81.1(3) . .
O39 Zn15 O35 115.2(3) . 2_466
O39 Zn15 O41 102.8(3) . .
O35 Zn15 O41 86.0(3) 2_466 .
O39 Zn15 O43 105.2(2) . .
O35 Zn15 O43 89.8(3) 2_466 .
O41 Zn15 O43 150.8(2) . .
O39 Zn15 N9 114.5(3) . .
O35 Zn15 N9 130.0(3) 2_466 .
O41 Zn15 N9 78.0(3) . .
O43 Zn15 N9 82.8(3) . .
O53 Zn16 O53 180.000(3) . 2_657
O53 Zn16 O58 86.9(2) . 2_657
O53 Zn16 O58 93.1(2) 2_657 2_657
O53 Zn16 O58 93.1(2) . .
O53 Zn16 O58 86.9(2) 2_657 .
O58 Zn16 O58 180.000(2) 2_657 .
O53 Zn16 O48 87.8(3) . 2_657
O53 Zn16 O48 92.2(3) 2_657 2_657
O58 Zn16 O48 94.4(2) 2_657 2_657
O58 Zn16 O48 85.6(2) . 2_657
O53 Zn16 O48 92.2(3) . .
O53 Zn16 O48 87.8(3) 2_657 .
O58 Zn16 O48 85.6(2) 2_657 .
O58 Zn16 O48 94.4(2) . .
O48 Zn16 O48 180.0(4) 2_657 .
O59 Zn17 O55 113.5(3) . 2_657
O59 Zn17 O46 100.9(2) . .
O55 Zn17 O46 85.8(3) 2_657 .
O59 Zn17 O48 105.5(2) . .
O55 Zn17 O48 90.0(3) 2_657 .
O46 Zn17 O48 152.6(2) . .
O59 Zn17 N10 115.9(3) . .
O55 Zn17 N10 130.2(3) 2_657 .
O46 Zn17 N10 78.9(3) . .
O48 Zn17 N10 83.3(3) . .
O60 Zn18 O50 116.7(3) 2_657 .
O60 Zn18 O51 95.2(2) 2_657 .
O50 Zn18 O51 95.6(2) . .
O60 Zn18 O53 89.1(3) 2_657 .
O50 Zn18 O53 99.6(2) . .
O51 Zn18 O53 160.4(2) . .
O60 Zn18 N11 127.5(3) 2_657 .
O50 Zn18 N11 115.8(4) . .
O51 Zn18 N11 80.7(3) . .
O53 Zn18 N11 81.6(3) . .
O54 Zn19 O49 115.9(3) . 2_657
O54 Zn19 O56 92.8(2) . .
O49 Zn19 O56 100.4(3) 2_657 .
O54 Zn19 N12 119.6(3) . .
O49 Zn19 N12 124.5(3) 2_657 .
O56 Zn19 N12 80.1(2) . .
O54 Zn19 O58 97.2(2) . .
O49 Zn19 O58 88.9(2) 2_657 .
O56 Zn19 O58 161.8(2) . .
N12 Zn19 O58 81.7(2) . .
O4 P1 O5 111.9(3) . .
O4 P1 O3 112.1(3) . .
O5 P1 O3 113.5(3) . .
O4 P1 C14 108.1(3) . .
O5 P1 C14 105.1(3) . .
O3 P1 C14 105.5(3) . .
O9 P2 O10 113.0(3) . .
O9 P2 O8 111.7(3) . .
O10 P2 O8 113.1(3) . .
O9 P2 C34 108.6(3) . .
O10 P2 C34 104.6(3) . .
O8 P2 C34 105.3(3) . .
O14 P3 O15 112.3(3) . .
O14 P3 O13 111.3(3) . .
O15 P3 O13 113.9(3) . .
O14 P3 C54 110.4(3) . .
O15 P3 C54 104.3(3) . .
O13 P3 C54 104.0(3) . .
O20 P4 O18 114.2(2) . .
O20 P4 O19 112.6(3) . .
O18 P4 O19 111.8(3) . .
O20 P4 C74 104.0(3) . .
O18 P4 C74 104.2(3) . .
O19 P4 C74 109.2(3) . .
O25 P5 O24 113.9(3) . .
O25 P5 O23 112.7(3) . .
O24 P5 O23 112.0(3) . .
O25 P5 C94 105.8(3) . .
O24 P5 C94 106.6(3) . .
O23 P5 C94 105.0(3) . .
O29 P6 O30 112.5(3) . .
O29 P6 O28 111.8(3) . .
O30 P6 O28 114.2(3) . .
O29 P6 C114 110.2(3) . .
O30 P6 C114 102.6(3) . .
O28 P6 C114 104.7(3) . .
O34 P7 O35 113.6(4) . .
O34 P7 O33 111.6(3) . .
O35 P7 O33 112.0(5) . .
O34 P7 C134 109.8(5) . .
O35 P7 C134 104.4(5) . .
O33 P7 C134 104.8(4) . .
O40 P8 O38 113.2(5) . .
O40 P8 O39 112.6(4) . .
O38 P8 O39 111.6(4) . .
O40 P8 C174 106.2(4) . .
O38 P8 C174 104.6(3) . .
O39 P8 C174 108.0(5) . .
O45 P9 O44 113.4(4) . .
O45 P9 O43 112.4(5) . .
O44 P9 O43 112.2(3) . .
O45 P9 C194 104.8(4) . .
O44 P9 C194 107.7(5) . .
O43 P9 C194 105.7(4) . .
O50 P10 O49 113.1(4) . .
O50 P10 O48 111.6(3) . .
O49 P10 O48 113.7(4) . .
O50 P10 C214 108.0(4) . .
O49 P10 C214 105.4(4) . .
O48 P10 C214 104.3(4) . .
O55 P11 O54 115.2(4) . .
O55 P11 O53 112.0(4) . .
O54 P11 O53 111.5(3) . .
O55 P11 C234 103.3(5) . .
O54 P11 C234 108.8(5) . .
O53 P11 C234 105.3(4) . .
O59 P12 O60 111.2(4) . .
O59 P12 O58 112.0(3) . .
O60 P12 O58 113.4(4) . .
O59 P12 C274 109.2(4) . .
O60 P12 C274 105.8(4) . .
O58 P12 C274 104.8(3) . .
C13 O1 Zn2 115.2(4) . .
C13 O2 Zn10 117.9(5) . .
P1 O3 Zn1 127.9(3) . .
P1 O3 Zn2 113.9(2) . .
Zn1 O3 Zn2 117.10(19) . .
P1 O4 Zn4 123.5(3) . .
P1 O5 Zn6 125.5(3) . .
C33 O6 Zn3 115.0(4) . .
C33 O7 Zn10 122.2(5) . 1_655
P2 O8 Zn1 126.3(2) . .
P2 O8 Zn3 112.7(2) . .
Zn1 O8 Zn3 118.83(19) . .
P2 O9 Zn2 130.3(3) . .
P2 O10 Zn7 126.4(3) . .
C53 O11 Zn4 121.3(4) . .
C53 O12 Zn9 106.2(5) . .
P3 O13 Zn4 115.4(2) . .
P3 O13 Zn1 128.0(2) . .
Zn4 O13 Zn1 115.7(2) . .
P3 O14 Zn3 132.2(3) . .
P3 O15 Zn5 124.0(3) . .
C73 O16 Zn5 114.6(4) . .
C73 O17 Zn8 117.8(5) . .
P4 O18 Zn1 127.0(3) . .
P4 O18 Zn5 115.3(2) . .
Zn1 O18 Zn5 117.1(2) . .
P4 O19 Zn7 123.3(3) . .
P4 O20 Zn3 123.5(3) . .
C93 O21 Zn6 116.2(5) . .
C93 O22 Zn8 123.6(5) . 1_455
P5 O23 Zn1 126.8(3) . .
P5 O23 Zn6 111.9(2) . .
Zn1 O23 Zn6 118.9(2) . .
P5 O24 Zn5 128.0(3) . .
P5 O25 Zn4 126.0(3) . .
C113 O26 Zn7 118.3(4) . .
C113 O27 Zn11 107.7(4) . .
P6 O28 Zn7 115.9(2) . .
P6 O28 Zn1 127.6(3) . .
Zn7 O28 Zn1 115.4(2) . .
P6 O29 Zn6 127.6(3) . .
P6 O30 Zn2 126.8(3) . .
C133 O31 Zn13 118.2(5) . .
C133 O32 Zn11 118.8(5) . 2_566
P7 O33 Zn12 128.1(4) . 2_466
P7 O33 Zn13 112.5(3) . .
Zn12 O33 Zn13 119.0(3) 2_466 .
P7 O33 Zn12 123.2(4) . .
Zn12 O33 Zn12 13.79(15) 2_466 .
Zn13 O33 Zn12 120.1(3) . .
P7 O34 Zn14 129.6(5) . .
P7 O35 Zn15 127.2(3) . 2_466
C173 O36 Zn14 116.0(5) . .
C173 O37 Zn11 119.4(5) . 2_466
P8 O38 Zn12 126.3(3) . 2_466
P8 O38 Zn14 114.8(3) . .
Zn12 O38 Zn14 119.0(3) 2_466 .
P8 O38 Zn12 126.7(4) . .
Zn12 O38 Zn12 13.27(17) 2_466 .
Zn14 O38 Zn12 116.4(3) . .
P8 O39 Zn15 123.6(4) . .
P8 O40 Zn13 126.2(3) . 2_466
C193 O41 Zn15 121.3(5) . .
C193 O42 Zn10 104.3(6) . .
P9 O43 Zn12 130.6(4) . 2_466
P9 O43 Zn15 115.0(4) . .
Zn12 O43 Zn15 114.2(3) 2_466 .
P9 O43 Zn12 127.2(4) . .
Zn12 O43 Zn12 11.1(2) 2_466 .
Zn15 O43 Zn12 115.4(3) . .
P9 O44 Zn13 128.7(5) . .
P9 O45 Zn14 127.4(4) . 2_466
C213 O46 Zn17 119.1(5) . .
C213 O47 Zn8 108.3(5) . 2_657
P10 O48 Zn17 115.9(4) . .
P10 O48 Zn16 127.6(3) . .
Zn17 O48 Zn16 115.8(3) . .
P10 O49 Zn19 126.5(4) . 2_657
P10 O50 Zn18 128.8(5) . .
C233 O51 Zn18 117.9(5) . .
C233 O52 Zn9 122.0(5) . 1_655
P11 O53 Zn16 126.4(4) . .
P11 O53 Zn18 112.4(3) . .
Zn16 O53 Zn18 119.1(3) . .
P11 O54 Zn19 130.1(4) . .
P11 O55 Zn17 126.5(3) . 2_657
C273 O56 Zn19 116.3(5) . .
C273 O57 Zn9 116.1(5) . .
P12 O58 Zn16 127.5(3) . .
P12 O58 Zn19 114.2(3) . .
Zn16 O58 Zn19 117.4(2) . .
P12 O59 Zn17 123.8(4) . .
P12 O60 Zn18 125.8(3) . 2_657
C12 N1 C14 110.9(5) . .
C12 N1 C11 111.6(6) . .
C14 N1 C11 113.0(5) . .
C12 N1 Zn2 108.9(4) . .
C14 N1 Zn2 109.1(4) . .
C11 N1 Zn2 102.9(4) . .
C32 N2 C34 111.9(5) . .
C32 N2 C31 112.0(5) . .
C34 N2 C31 112.6(5) . .
C32 N2 Zn3 109.2(4) . .
C34 N2 Zn3 105.0(4) . .
C31 N2 Zn3 105.6(4) . .
C54 N3 C52 109.1(6) . .
C54 N3 C51 113.8(5) . .
C52 N3 C51 114.0(6) . .
C54 N3 Zn4 98.6(4) . .
C52 N3 Zn4 107.1(4) . .
C51 N3 Zn4 113.1(4) . .
C72 N4 C74 110.4(5) . .
C72 N4 C71 112.5(5) . .
C74 N4 C71 111.6(5) . .
C72 N4 Zn5 108.9(4) . .
C74 N4 Zn5 108.8(4) . .
C71 N4 Zn5 104.4(4) . .
C91 N5 C92 112.3(6) . .
C91 N5 C94 113.4(6) . .
C92 N5 C94 113.1(6) . .
C91 N5 Zn6 106.6(4) . .
C92 N5 Zn6 109.2(4) . .
C94 N5 Zn6 101.4(5) . .
C112 N6 C114 109.8(6) . .
C112 N6 C111 114.1(6) . .
C114 N6 C111 113.4(5) . .
C112 N6 Zn7 107.8(4) . .
C114 N6 Zn7 100.4(4) . .
C111 N6 Zn7 110.5(4) . .
C132 N7 C134 109.1(8) . .
C132 N7 C131 110.5(9) . .
C134 N7 C131 116.4(7) . .
C132 N7 Zn13 108.0(6) . .
C134 N7 Zn13 102.1(7) . .
C131 N7 Zn13 110.2(5) . .
C174 N8 C172 111.0(6) . .
C174 N8 C171 114.9(7) . .
C172 N8 C171 112.0(8) . .
C174 N8 Zn14 108.3(7) . .
C172 N8 Zn14 107.6(5) . .
C171 N8 Zn14 102.4(5) . .
C194 N9 C192 112.1(7) . .
C194 N9 C191 112.5(6) . .
C192 N9 C191 111.3(9) . .
C194 N9 Zn15 100.1(7) . .
C192 N9 Zn15 107.6(5) . .
C191 N9 Zn15 112.7(7) . .
C214 N10 C212 111.9(7) . .
C214 N10 C211 112.7(6) . .
C212 N10 C211 112.0(8) . .
C214 N10 Zn17 101.1(6) . .
C212 N10 Zn17 107.7(5) . .
C211 N10 Zn17 110.7(7) . .
C232 N11 C234 108.4(8) . .
C232 N11 C231 112.4(9) . .
C234 N11 C231 115.3(8) . .
C232 N11 Zn18 107.1(6) . .
C234 N11 Zn18 102.0(7) . .
C231 N11 Zn18 110.9(5) . .
C274 N12 C271 114.0(6) . .
C274 N12 C272 112.0(6) . .
C271 N12 C272 111.0(7) . .
C274 N12 Zn19 108.0(5) . .
C271 N12 Zn19 103.4(5) . .
C272 N12 Zn19 107.9(5) . .
C301 N13 Zn8 122.8(5) . .
C301 N13 H13H 106.6 . .
Zn8 N13 H13H 106.6 . .
C301 N13 H13I 106.6 . .
Zn8 N13 H13I 106.6 . .
H13H N13 H13I 106.6 . .
C304 N14 Zn9 125.4(6) . .
C304 N14 H14I 106.0 . .
Zn9 N14 H14I 106.0 . .
C304 N14 H14J 106.0 . .
Zn9 N14 H14J 106.0 . .
H14I N14 H14J 106.3 . .
C305 N15 Zn10 123.1(5) . .
C305 N15 H15D 106.5 . .
Zn10 N15 H15D 106.5 . .
C305 N15 H15E 106.5 . .
Zn10 N15 H15E 106.5 . .
H15D N15 H15E 106.5 . .
C308 N16 Zn11 125.5(5) . .
C308 N16 H16G 105.9 . .
Zn11 N16 H16G 105.9 . .
C308 N16 H16H 105.9 . .
Zn11 N16 H16H 105.9 . .
H16G N16 H16H 106.3 . .
C2 C1 C6 118.4(9) . .
C2 C1 C11 118.1(9) . .
C6 C1 C11 123.4(9) . .
C1 C2 C3 124.1(12) . .
C1 C2 H2A 118.0 . .
C3 C2 H2A 118.0 . .
C4 C3 C2 118.1(13) . .
C4 C3 H3A 120.9 . .
C2 C3 H3A 120.9 . .
C3 C4 C5 125.3(13) . .
C3 C4 H4A 117.4 . .
C5 C4 H4A 117.4 . .
C10 C5 C4 125.7(14) . .
C10 C5 C6 117.3(15) . .
C4 C5 C6 117.0(11) . .
C1 C6 C7 122.5(10) . .
C1 C6 C5 117.1(11) . .
C7 C6 C5 120.3(11) . .
C8 C7 C6 117.4(14) . .
C8 C7 H7A 121.3 . .
C6 C7 H7A 121.3 . .
C7 C8 C9 119.7(15) . .
C7 C8 H8A 120.2 . .
C9 C8 H8A 120.1 . .
C10 C9 C8 124.2(14) . .
C10 C9 H9A 117.9 . .
C8 C9 H9A 117.9 . .
C9 C10 C5 121.0(16) . .
C9 C10 H10A 119.5 . .
C5 C10 H10A 119.5 . .
C1 C11 N1 115.7(6) . .
C1 C11 H11A 108.3 . .
N1 C11 H11A 108.3 . .
C1 C11 H11B 108.3 . .
N1 C11 H11B 108.3 . .
H11A C11 H11B 107.4 . .
N1 C12 C13 110.5(5) . .
N1 C12 H12A 109.5 . .
C13 C12 H12A 109.5 . .
N1 C12 H12B 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 108.1 . .
O1 C13 O2 123.3(6) . .
O1 C13 C12 120.2(6) . .
O2 C13 C12 116.4(6) . .
N1 C14 P1 111.7(4) . .
N1 C14 H14A 109.3 . .
P1 C14 H14A 109.3 . .
N1 C14 H14B 109.3 . .
P1 C14 H14B 109.3 . .
H14A C14 H14B 107.9 . .
C22 C21 C26 120.6(7) . .
C22 C21 C31 119.0(7) . .
C26 C21 C31 120.3(6) . .
C21 C22 C23 120.8(8) . .
C21 C22 H22A 119.6 . .
C23 C22 H22A 119.6 . .
C24 C23 C22 119.9(9) . .
C24 C23 H23A 120.1 . .
C22 C23 H23A 120.1 . .
C23 C24 C25 122.1(8) . .
C23 C24 H24A 118.9 . .
C25 C24 H24A 118.9 . .
C30 C25 C24 121.0(9) . .
C30 C25 C26 120.4(9) . .
C24 C25 C26 118.6(8) . .
C27 C26 C21 124.6(7) . .
C27 C26 C25 117.5(8) . .
C21 C26 C25 118.0(8) . .
C28 C27 C26 121.1(10) . .
C28 C27 H27A 119.4 . .
C26 C27 H27A 119.4 . .
C27 C28 C29 121.2(11) . .
C27 C28 H28A 119.4 . .
C29 C28 H28A 119.4 . .
C30 C29 C28 119.7(10) . .
C30 C29 H29A 120.2 . .
C28 C29 H29A 120.2 . .
C29 C30 C25 120.1(10) . .
C29 C30 H30A 119.9 . .
C25 C30 H30A 119.9 . .
C21 C31 N2 116.0(5) . .
C21 C31 H31A 108.3 . .
N2 C31 H31A 108.3 . .
C21 C31 H31B 108.3 . .
N2 C31 H31B 108.3 . .
H31A C31 H31B 107.4 . .
N2 C32 C33 112.7(5) . .
N2 C32 H32A 109.0 . .
C33 C32 H32A 109.0 . .
N2 C32 H32B 109.0 . .
C33 C32 H32B 109.0 . .
H32A C32 H32B 107.8 . .
O6 C33 O7 124.5(7) . .
O6 C33 C32 120.7(6) . .
O7 C33 C32 114.9(6) . .
N2 C34 P2 111.9(4) . .
N2 C34 H34A 109.2 . .
P2 C34 H34A 109.2 . .
N2 C34 H34B 109.2 . .
P2 C34 H34B 109.2 . .
H34A C34 H34B 107.9 . .
C42 C41 C46 118.8(7) . .
C42 C41 C51 116.8(7) . .
C46 C41 C51 124.4(6) . .
C41 C42 C43 121.8(8) . .
C41 C42 H42A 119.1 . .
C43 C42 H42A 119.1 . .
C44 C43 C42 118.8(8) . .
C44 C43 H43A 120.6 . .
C42 C43 H43A 120.6 . .
C43 C44 C45 123.4(9) . .
C43 C44 H44A 118.3 . .
C45 C44 H44A 118.3 . .
C50 C45 C44 122.8(8) . .
C50 C45 C46 119.8(8) . .
C44 C45 C46 117.3(8) . .
C41 C46 C47 124.0(7) . .
C41 C46 C45 119.7(7) . .
C47 C46 C45 116.3(7) . .
C48 C47 C46 122.6(7) . .
C48 C47 H47A 118.7 . .
C46 C47 H47A 118.7 . .
C47 C48 C49 120.0(8) . .
C47 C48 H48A 120.0 . .
C49 C48 H48A 120.0 . .
C50 C49 C48 119.1(8) . .
C50 C49 H49A 120.4 . .
C48 C49 H49A 120.4 . .
C49 C50 C45 121.9(8) . .
C49 C50 H50A 119.0 . .
C45 C50 H50A 119.0 . .
N3 C51 C41 116.4(6) . .
N3 C51 H51A 108.2 . .
C41 C51 H51A 108.2 . .
N3 C51 H51B 108.2 . .
C41 C51 H51B 108.2 . .
H51A C51 H51B 107.3 . .
N3 C52 C53 112.2(6) . .
N3 C52 H52A 109.2 . .
C53 C52 H52A 109.2 . .
N3 C52 H52B 109.2 . .
C53 C52 H52B 109.2 . .
H52A C52 H52B 107.9 . .
O11 C53 O12 121.3(7) . .
O11 C53 C52 119.0(6) . .
O12 C53 C52 119.7(6) . .
N3 C54 P3 111.4(4) . .
N3 C54 H54A 109.3 . .
P3 C54 H54A 109.3 . .
N3 C54 H54B 109.3 . .
P3 C54 H54B 109.3 . .
H54A C54 H54B 108.0 . .
C62 C61 C66 120.2(7) . .
C62 C61 C71 117.7(7) . .
C66 C61 C71 121.9(7) . .
C61 C62 C63 122.1(9) . .
C61 C62 H62A 119.0 . .
C63 C62 H62A 119.0 . .
C64 C63 C62 118.6(9) . .
C64 C63 H63A 120.7 . .
C62 C63 H63A 120.7 . .
C63 C64 C65 120.5(8) . .
C63 C64 H64A 119.7 . .
C65 C64 H64A 119.7 . .
C64 C65 C66 121.3(8) . .
C64 C65 C70 119.8(9) . .
C66 C65 C70 118.8(9) . .
C67 C66 C65 117.8(8) . .
C67 C66 C61 125.0(7) . .
C65 C66 C61 117.2(8) . .
C68 C67 C66 123.5(9) . .
C68 C67 H67A 118.3 . .
C66 C67 H67A 118.3 . .
C67 C68 C69 118.0(10) . .
C67 C68 H68A 121.0 . .
C69 C68 H68A 121.0 . .
C70 C69 C68 122.0(8) . .
C70 C69 H69A 119.0 . .
C68 C69 H69A 119.0 . .
C69 C70 C65 119.9(9) . .
C69 C70 H70A 120.1 . .
C65 C70 H70A 120.1 . .
C61 C71 N4 115.4(6) . .
C61 C71 H71A 108.4 . .
N4 C71 H71A 108.4 . .
C61 C71 H71B 108.4 . .
N4 C71 H71B 108.4 . .
H71A C71 H71B 107.5 . .
N4 C72 C73 110.7(6) . .
N4 C72 H72A 109.5 . .
C73 C72 H72A 109.5 . .
N4 C72 H72B 109.5 . .
C73 C72 H72B 109.5 . .
H72A C72 H72B 108.1 . .
O16 C73 O17 124.2(6) . .
O16 C73 C72 119.9(6) . .
O17 C73 C72 115.9(6) . .
N4 C74 P4 112.0(4) . .
N4 C74 H74A 109.2 . .
P4 C74 H74A 109.2 . .
N4 C74 H74B 109.2 . .
P4 C74 H74B 109.2 . .
H74A C74 H74B 107.9 . .
C82 C81 C86 117.8(8) . .
C82 C81 C91 124.9(9) . .
C86 C81 C91 117.3(7) . .
C81 C82 C83 122.2(10) . .
C81 C82 H82A 118.9 . .
C83 C82 H82A 118.9 . .
C84 C83 C82 122.1(9) . .
C84 C83 H83A 118.9 . .
C82 C83 H83A 118.9 . .
C83 C84 C85 119.6(8) . .
C83 C84 H84A 120.2 . .
C85 C84 H84A 120.2 . .
C84 C85 C90 122.7(8) . .
C84 C85 C86 119.2(9) . .
C90 C85 C86 118.1(8) . .
C87 C86 C85 116.5(9) . .
C87 C86 C81 124.4(8) . .
C85 C86 C81 119.1(8) . .
C88 C87 C86 122.3(8) . .
C88 C87 H87A 118.9 . .
C86 C87 H87A 118.9 . .
C87 C88 C89 120.0(10) . .
C87 C88 H88A 120.0 . .
C89 C88 H88A 120.0 . .
C90 C89 C88 120.4(10) . .
C90 C89 H89A 119.8 . .
C88 C89 H89A 119.8 . .
C89 C90 C85 122.7(8) . .
C89 C90 H90A 118.6 . .
C85 C90 H90A 118.6 . .
N5 C91 C81 118.7(6) . .
N5 C91 H91A 107.6 . .
C81 C91 H91A 107.6 . .
N5 C91 H91B 107.6 . .
C81 C91 H91B 107.6 . .
H91A C91 H91B 107.1 . .
N5 C92 C93 113.5(6) . .
N5 C92 H92A 108.9 . .
C93 C92 H92A 108.9 . .
N5 C92 H92B 108.9 . .
C93 C92 H92B 108.9 . .
H92A C92 H92B 107.7 . .
O22 C93 O21 122.0(7) . .
O22 C93 C92 117.1(6) . .
O21 C93 C92 120.9(6) . .
N5 C94 P5 112.2(5) . .
N5 C94 H94A 109.2 . .
P5 C94 H94A 109.2 . .
N5 C94 H94B 109.2 . .
P5 C94 H94B 109.2 . .
H94A C94 H94B 107.9 . .
C102 C101 C106 117.8(7) . .
C102 C101 C111 117.7(7) . .
C106 C101 C111 124.5(7) . .
C101 C102 C103 123.3(8) . .
C101 C102 H10B 118.4 . .
C103 C102 H10B 118.4 . .
C104 C103 C102 119.0(9) . .
C104 C103 H10C 120.5 . .
C102 C103 H10C 120.5 . .
C103 C104 C105 120.9(8) . .
C103 C104 H10D 119.5 . .
C105 C104 H10D 119.5 . .
C110 C105 C104 122.0(8) . .
C110 C105 C106 118.9(8) . .
C104 C105 C106 119.2(8) . .
C101 C106 C105 119.8(7) . .
C101 C106 C107 122.5(7) . .
C105 C106 C107 117.7(7) . .
C108 C107 C106 120.2(8) . .
C108 C107 H10E 119.9 . .
C106 C107 H10E 119.9 . .
C107 C108 C109 121.7(9) . .
C107 C108 H10F 119.1 . .
C109 C108 H10F 119.1 . .
C110 C109 C108 118.7(8) . .
C110 C109 H10G 120.6 . .
C108 C109 H10G 120.6 . .
C109 C110 C105 122.6(8) . .
C109 C110 H11I 118.7 . .
C105 C110 H11I 118.7 . .
N6 C111 C101 117.4(6) . .
N6 C111 H11C 108.0 . .
C101 C111 H11C 108.0 . .
N6 C111 H11D 108.0 . .
C101 C111 H11D 108.0 . .
H11C C111 H11D 107.2 . .
N6 C112 C113 111.5(5) . .
N6 C112 H11E 109.3 . .
C113 C112 H11E 109.3 . .
N6 C112 H11F 109.3 . .
C113 C112 H11F 109.3 . .
H11E C112 H11F 108.0 . .
O26 C113 O27 122.5(6) . .
O26 C113 C112 120.2(6) . .
O27 C113 C112 117.3(6) . .
N6 C114 P6 112.9(4) . .
N6 C114 H11G 109.0 . .
P6 C114 H11G 109.0 . .
N6 C114 H11H 109.0 . .
P6 C114 H11H 109.0 . .
H11G C114 H11H 107.8 . .
C122 C121 C126 124.8(7) . .
C122 C121 C131 120.7(9) . .
C126 C121 C131 114.0(9) . .
C121 C122 C123 118.5(7) . .
C121 C122 H12C 120.8 . .
C123 C122 H12C 120.8 . .
C124 C123 C122 118.7(7) . .
C124 C123 H12D 120.7 . .
C122 C123 H12D 120.7 . .
C125 C124 C123 122.9(7) . .
C125 C124 H12E 118.6 . .
C123 C124 H12E 118.6 . .
C124 C125 C126 118.7(6) . .
C124 C125 C130 121.3(6) . .
C126 C125 C130 120.0 . .
C121 C126 C127 123.6(6) . .
C121 C126 C125 116.4(6) . .
C127 C126 C125 120.0 . .
C126 C127 C128 120.0 . .
C126 C127 H12F 120.0 . .
C128 C127 H12F 120.0 . .
C129 C128 C127 120.0 . .
C129 C128 H12G 120.0 . .
C127 C128 H12G 120.0 . .
C128 C129 C130 120.1 . .
C128 C129 H12H 120.0 . .
C130 C129 H12H 120.0 . .
C129 C130 C125 119.9 . .
C129 C130 H13G 120.0 . .
C125 C130 H13G 120.0 . .
C121 C131 N7 109.3(9) . .
C121 C131 H13A 109.8 . .
N7 C131 H13A 109.8 . .
C121 C131 H13B 109.8 . .
N7 C131 H13B 109.8 . .
H13A C131 H13B 108.3 . .
N7 C132 C133 113.5(8) . .
N7 C132 H13C 108.9 . .
C133 C132 H13C 108.9 . .
N7 C132 H13D 108.9 . .
C133 C132 H13D 108.9 . .
H13C C132 H13D 107.7 . .
O31 C133 O32 128.4(7) . .
O31 C133 C132 117.3(7) . .
O32 C133 C132 114.2(7) . .
N7 C134 P7 112.2(6) . .
N7 C134 H13E 109.2 . .
P7 C134 H13E 109.2 . .
N7 C134 H13F 109.2 . .
P7 C134 H13F 109.2 . .
H13E C134 H13F 107.9 . .
C142 C141 C146 117.8(7) . .
C143 C142 C141 122.5(8) . .
C143 C142 H14C 118.8 . .
C141 C142 H14C 118.8 . .
C142 C143 C144 120.2(8) . .
C142 C143 H14D 119.9 . .
C144 C143 H14D 119.9 . .
C145 C144 C143 119.9(8) . .
C145 C144 H14E 120.1 . .
C143 C144 H14E 120.1 . .
C144 C145 C150 120.0(7) . .
C144 C145 C146 119.8(7) . .
C150 C145 C146 120.0 . .
C141 C146 C145 118.9(6) . .
C141 C146 C147 121.0(6) . .
C145 C146 C147 120.0 . .
C148 C147 C146 120.0 . .
C148 C147 H14F 120.0 . .
C146 C147 H14F 120.0 . .
C147 C148 C149 120.0 . .
C147 C148 H14G 120.0 . .
C149 C148 H14G 120.0 . .
C150 C149 C148 120.0 . .
C150 C149 H14H 120.0 . .
C148 C149 H14H 120.0 . .
C149 C150 C145 120.0 . .
C149 C150 H15C 120.0 . .
C145 C150 H15C 120.0 . .
C162 C161 C166 121.4(12) . .
C162 C161 C171 116.4(12) . .
C166 C161 C171 122.2(9) . .
C163 C162 C161 123.1(17) . .
C163 C162 H16A 118.4 . .
C161 C162 H16A 118.4 . .
C164 C163 C162 118.9(18) . .
C164 C163 H16B 120.5 . .
C162 C163 H16B 120.5 . .
C163 C164 C165 125.6(16) . .
C163 C164 H16C 117.2 . .
C165 C164 H16C 117.2 . .
C170 C165 C166 108.5(19) . .
C170 C165 C164 133(2) . .
C166 C165 C164 118.4(16) . .
C167 C166 C165 126.9(14) . .
C167 C166 C161 120.9(10) . .
C165 C166 C161 112.2(13) . .
C166 C167 C168 117.5(12) . .
C166 C167 H16D 121.2 . .
C168 C167 H16D 121.2 . .
C167 C168 C169 117.1(14) . .
C167 C168 H16E 121.4 . .
C169 C168 H16E 121.4 . .
C170 C169 C168 113.5(16) . .
C170 C169 H16F 123.2 . .
C168 C169 H16F 123.2 . .
C165 C170 C169 136(2) . .
C165 C170 H17G 111.8 . .
C169 C170 H17G 111.8 . .
C161 C171 N8 116.2(7) . .
C161 C171 H17A 108.2 . .
N8 C171 H17A 108.2 . .
C161 C171 H17B 108.2 . .
N8 C171 H17B 108.2 . .
H17A C171 H17B 107.4 . .
N8 C172 C173 111.9(6) . .
N8 C172 H17C 109.2 . .
C173 C172 H17C 109.2 . .
N8 C172 H17D 109.2 . .
C173 C172 H17D 109.2 . .
H17C C172 H17D 107.9 . .
O37 C173 O36 124.7(7) . .
O37 C173 C172 117.1(7) . .
O36 C173 C172 118.0(7) . .
N8 C174 P8 111.9(5) . .
N8 C174 H17E 109.2 . .
P8 C174 H17E 109.2 . .
N8 C174 H17F 109.2 . .
P8 C174 H17F 109.2 . .
H17E C174 H17F 107.9 . .
C182 C181 C186 119.0(13) . .
C182 C181 C191 117.6(10) . .
C186 C181 C191 123.3(11) . .
C181 C182 C183 122.8(12) . .
C181 C182 H18A 118.6 . .
C183 C182 H18A 118.6 . .
C184 C183 C182 119.8(13) . .
C184 C183 H18B 120.1 . .
C182 C183 H18B 120.1 . .
C183 C184 C185 120.6(15) . .
C183 C184 H18C 119.7 . .
C185 C184 H18C 119.7 . .
C184 C185 C190 122.3(14) . .
C184 C185 C186 120.0(11) . .
C190 C185 C186 117.7(11) . .
C187 C186 C181 123.9(13) . .
C187 C186 C185 118.5(10) . .
C181 C186 C185 117.5(11) . .
C186 C187 C188 120.4(13) . .
C186 C187 H18D 119.8 . .
C188 C187 H18D 119.8 . .
C187 C188 C189 121.2(11) . .
C187 C188 H18E 119.4 . .
C189 C188 H18E 119.4 . .
C190 C189 C188 119.5(11) . .
C190 C189 H18F 120.2 . .
C188 C189 H18F 120.2 . .
C189 C190 C185 122.4(14) . .
C189 C190 H19G 118.8 . .
C185 C190 H19G 118.8 . .
N9 C191 C181 116.8(10) . .
N9 C191 H19A 108.1 . .
C181 C191 H19A 108.1 . .
N9 C191 H19B 108.1 . .
C181 C191 H19B 108.1 . .
H19A C191 H19B 107.3 . .
N9 C192 C193 111.3(9) . .
N9 C192 H19C 109.4 . .
C193 C192 H19C 109.4 . .
N9 C192 H19D 109.4 . .
C193 C192 H19D 109.4 . .
H19C C192 H19D 108.0 . .
O42 C193 O41 123.5(7) . .
O42 C193 C192 118.5(9) . .
O41 C193 C192 117.9(8) . .
N9 C194 P9 112.3(7) . .
N9 C194 H19E 109.1 . .
P9 C194 H19E 109.1 . .
N9 C194 H19F 109.1 . .
P9 C194 H19F 109.1 . .
H19E C194 H19F 107.9 . .
C202 C201 C206 119.9(13) . .
C202 C201 C211 117.8(10) . .
C206 C201 C211 122.2(11) . .
C201 C202 C203 123.1(12) . .
C201 C202 H20A 118.4 . .
C203 C202 H20A 118.4 . .
C204 C203 C202 116.7(13) . .
C204 C203 H20B 121.7 . .
C202 C203 H20B 121.7 . .
C203 C204 C205 124.5(14) . .
C203 C204 H20C 117.8 . .
C205 C204 H20C 117.8 . .
C210 C205 C204 123.5(13) . .
C210 C205 C206 117.1(11) . .
C204 C205 C206 119.4(10) . .
C207 C206 C205 119.3(10) . .
C207 C206 C201 124.6(13) . .
C205 C206 C201 116.1(11) . .
C208 C207 C206 119.5(13) . .
C208 C207 H20D 120.3 . .
C206 C207 H20D 120.3 . .
C209 C208 C207 121.1(12) . .
C209 C208 H20E 119.4 . .
C207 C208 H20E 119.4 . .
C210 C209 C208 120.0(11) . .
C210 C209 H20F 120.0 . .
C208 C209 H20F 120.0 . .
C209 C210 C205 123.0(14) . .
C209 C210 H21G 118.5 . .
C205 C210 H21G 118.5 . .
N10 C211 C201 116.4(10) . .
N10 C211 H21A 108.2 . .
C201 C211 H21A 108.2 . .
N10 C211 H21B 108.2 . .
C201 C211 H21B 108.2 . .
H21A C211 H21B 107.3 . .
N10 C212 C213 111.8(8) . .
N10 C212 H21C 109.3 . .
C213 C212 H21C 109.3 . .
N10 C212 H21D 109.3 . .
C213 C212 H21D 109.3 . .
H21C C212 H21D 107.9 . .
O46 C213 O47 123.0(8) . .
O46 C213 C212 118.0(8) . .
O47 C213 C212 118.9(8) . .
N10 C214 P10 113.2(6) . .
N10 C214 H21E 108.9 . .
P10 C214 H21E 108.9 . .
N10 C214 H21F 108.9 . .
P10 C214 H21F 108.9 . .
H21E C214 H21F 107.8 . .
C222 C221 C226 123.5(7) . .
C222 C221 C231 121.3(9) . .
C226 C221 C231 114.0(9) . .
C221 C222 C223 119.2(7) . .
C221 C222 H22B 120.4 . .
C223 C222 H22B 120.4 . .
C224 C223 C222 118.6(7) . .
C224 C223 H22C 120.7 . .
C222 C223 H22C 120.7 . .
C225 C224 C223 122.4(7) . .
C225 C224 H22D 118.8 . .
C223 C224 H22D 118.8 . .
C224 C225 C226 119.5(6) . .
C224 C225 C230 120.4(6) . .
C226 C225 C230 120.0 . .
C221 C226 C225 116.6(6) . .
C221 C226 C227 123.3(6) . .
C225 C226 C227 120.0 . .
C228 C227 C226 120.0 . .
C228 C227 H22E 120.0 . .
C226 C227 H22E 120.0 . .
C227 C228 C229 120.0 . .
C227 C228 H22F 120.0 . .
C229 C228 H22F 120.0 . .
C230 C229 C228 119.9 . .
C230 C229 H22G 120.0 . .
C228 C229 H22G 120.0 . .
C229 C230 C225 120.0 . .
C229 C230 H23H 120.0 . .
C225 C230 H23H 120.0 . .
C221 C231 N11 105.6(9) . .
C221 C231 H23B 110.6 . .
N11 C231 H23B 110.6 . .
C221 C231 H23C 110.6 . .
N11 C231 H23C 110.6 . .
H23B C231 H23C 108.8 . .
N11 C232 C233 113.9(8) . .
N11 C232 H23D 108.8 . .
C233 C232 H23D 108.8 . .
N11 C232 H23E 108.8 . .
C233 C232 H23E 108.8 . .
H23D C232 H23E 107.7 . .
O52 C233 O51 126.8(7) . .
O52 C233 C232 115.2(7) . .
O51 C233 C232 117.6(7) . .
N11 C234 P11 111.4(6) . .
N11 C234 H23F 109.3 . .
P11 C234 H23F 109.3 . .
N11 C234 H23G 109.3 . .
P11 C234 H23G 109.3 . .
H23F C234 H23G 108.0 . .
C242 C241 C246 117.8(6) . .
C243 C242 C241 122.2(7) . .
C243 C242 H24B 118.9 . .
C241 C242 H24B 118.9 . .
C242 C243 C244 120.2(8) . .
C242 C243 H24C 119.9 . .
C244 C243 H24C 119.9 . .
C245 C244 C243 119.6(7) . .
C245 C244 H24D 120.2 . .
C243 C244 H24D 120.2 . .
C244 C245 C250 119.8(6) . .
C244 C245 C246 120.2(6) . .
C250 C245 C246 119.9 . .
C241 C246 C247 120.5(6) . .
C241 C246 C245 119.4(6) . .
C247 C246 C245 120.0 . .
C246 C247 C248 120.0 . .
C246 C247 H24E 120.0 . .
C248 C247 H24E 120.0 . .
C247 C248 C249 120.0 . .
C247 C248 H24F 120.0 . .
C249 C248 H24F 120.0 . .
C250 C249 C248 120.0 . .
C250 C249 H24G 120.0 . .
C248 C249 H24G 120.0 . .
C249 C250 C245 120.0 . .
C249 C250 H25C 120.0 . .
C245 C250 H25C 120.0 . .
C262 C261 C266 118.0(10) . .
C262 C261 C271 120.8(10) . .
C266 C261 C271 121.1(8) . .
C261 C262 C263 123.7(13) . .
C261 C262 H26A 118.2 . .
C263 C262 H26A 118.2 . .
C264 C263 C262 120.0(13) . .
C264 C263 H26B 120.0 . .
C262 C263 H26B 120.0 . .
C263 C264 C265 122.3(13) . .
C263 C264 H26C 118.8 . .
C265 C264 H26C 118.8 . .
C270 C265 C264 122.6(15) . .
C270 C265 C266 119.5(16) . .
C264 C265 C266 117.8(13) . .
C267 C266 C265 119.5(12) . .
C267 C266 C261 122.4(10) . .
C265 C266 C261 118.1(11) . .
C266 C267 C268 118.1(12) . .
C266 C267 H26D 121.0 . .
C268 C267 H26D 121.0 . .
C269 C268 C267 120.2(15) . .
C269 C268 H26E 119.9 . .
C267 C268 H26E 119.9 . .
C270 C269 C268 121.1(17) . .
C270 C269 H26F 119.5 . .
C268 C269 H26F 119.5 . .
C269 C270 C265 121.7(17) . .
C269 C270 H27H 119.2 . .
C265 C270 H27H 119.2 . .
C261 C271 N12 115.7(7) . .
C261 C271 H27B 108.4 . .
N12 C271 H27B 108.4 . .
C261 C271 H27C 108.4 . .
N12 C271 H27C 108.4 . .
H27B C271 H27C 107.4 . .
N12 C272 C273 112.0(6) . .
N12 C272 H27D 109.2 . .
C273 C272 H27D 109.2 . .
N12 C272 H27E 109.2 . .
C273 C272 H27E 109.2 . .
H27D C272 H27E 107.9 . .
O57 C273 O56 125.5(7) . .
O57 C273 C272 115.9(7) . .
O56 C273 C272 118.6(7) . .
N12 C274 P12 112.7(5) . .
N12 C274 H27F 109.1 . .
P12 C274 H27F 109.1 . .
N12 C274 H27G 109.1 . .
P12 C274 H27G 109.1 . .
H27F C274 H27G 107.8 . .
C302 C303 C304 111.8(8) . .
C302 C303 H30B 109.3 . .
C304 C303 H30B 109.3 . .
C302 C303 H30C 109.3 . .
C304 C303 H30C 109.3 . .
H30B C303 H30C 107.9 . .
N14 C304 C303 110.7(7) . .
N14 C304 H30D 109.5 . .
C303 C304 H30D 109.5 . .
N14 C304 H30E 109.5 . .
C303 C304 H30E 109.5 . .
H30D C304 H30E 108.1 . .
C303 C302 C301 113.6(7) . .
C303 C302 H30F 108.8 . .
C301 C302 H30F 108.8 . .
C303 C302 H30G 108.8 . .
C301 C302 H30G 108.8 . .
H30F C302 H30G 107.7 . .
N13 C301 C302 112.5(7) . .
N13 C301 H30H 109.1 . .
C302 C301 H30H 109.1 . .
N13 C301 H30I 109.1 . .
C302 C301 H30I 109.1 . .
H30H C301 H30I 107.8 . .
N15 C305 C306 113.8(7) . .
N15 C305 H30J 108.8 . .
C306 C305 H30J 108.8 . .
N15 C305 H30K 108.8 . .
C306 C305 H30K 108.8 . .
H30J C305 H30K 107.7 . .
C305 C306 C307 112.1(7) . .
C305 C306 H30L 109.2 . .
C307 C306 H30L 109.2 . .
C305 C306 H30M 109.2 . .
C307 C306 H30M 109.2 . .
H30L C306 H30M 107.9 . .
C306 C307 C308 111.6(7) . .
C306 C307 H30N 109.3 . .
C308 C307 H30N 109.3 . .
C306 C307 H30O 109.3 . .
C308 C307 H30O 109.3 . .
H30N C307 H30O 108.0 . .
N16 C308 C307 111.6(7) . .
N16 C308 H30P 109.3 . .
C307 C308 H30P 109.3 . .
N16 C308 H30Q 109.3 . .
C307 C308 H30Q 109.3 . .
H30P C308 H30Q 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O8 2.079(4) .
Zn1 O23 2.089(5) .
Zn1 O3 2.117(5) .
Zn1 O18 2.125(4) .
Zn1 O28 2.151(4) .
Zn1 O13 2.153(4) .
Zn2 O9 1.930(4) .
Zn2 O30 1.948(5) .
Zn2 O1 2.082(5) .
Zn2 N1 2.127(6) .
Zn2 O3 2.240(4) .
Zn3 O14 1.936(4) .
Zn3 O20 1.982(4) .
Zn3 O6 2.112(5) .
Zn3 N2 2.137(5) .
Zn3 O8 2.159(4) .
Zn4 O4 1.951(5) .
Zn4 O25 1.993(6) .
Zn4 O11 2.000(5) .
Zn4 O13 2.033(4) .
Zn4 N3 2.290(6) .
Zn5 O24 1.946(5) .
Zn5 O15 1.955(5) .
Zn5 O16 2.102(5) .
Zn5 N4 2.112(6) .
Zn5 O18 2.218(4) .
Zn6 O29 1.953(5) .
Zn6 O5 1.987(6) .
Zn6 O21 2.094(5) .
Zn6 O23 2.127(5) .
Zn6 N5 2.196(6) .
Zn7 O19 1.968(5) .
Zn7 O10 1.997(5) .
Zn7 O26 2.033(5) .
Zn7 O28 2.064(5) .
Zn7 N6 2.272(6) .
Zn8 O17 1.965(5) .
Zn8 O22 2.006(5) 1_655
Zn8 N13 2.012(8) .
Zn8 O47 2.022(5) 2_657
Zn9 O57 1.969(5) .
Zn9 N14 1.996(8) .
Zn9 O52 2.012(6) 1_455
Zn9 O12 2.029(6) .
Zn10 O2 1.956(5) .
Zn10 O7 2.015(5) 1_455
Zn10 N15 2.023(7) .
Zn10 O42 2.043(5) .
Zn11 O37 1.959(5) 2_466
Zn11 N16 1.999(7) .
Zn11 O32 2.007(5) 2_566
Zn11 O27 2.022(5) .
Zn12 Zn12 0.562(4) 2_466
Zn12 O33 1.973(8) 2_466
Zn12 O43 1.975(8) 2_466
Zn12 O38 2.004(7) 2_466
Zn12 O33 2.225(8) .
Zn12 O38 2.274(7) .
Zn12 O43 2.354(8) .
Zn13 O44 1.963(6) .
Zn13 O40 1.967(9) 2_466
Zn13 O31 2.109(6) .
Zn13 N7 2.144(9) .
Zn13 O33 2.149(6) .
Zn14 O34 1.936(6) .
Zn14 O45 1.969(8) 2_466
Zn14 O36 2.087(5) .
Zn14 N8 2.138(8) .
Zn14 O38 2.219(5) .
Zn15 O39 1.947(6) .
Zn15 O35 1.985(9) 2_466
Zn15 O41 2.014(6) .
Zn15 O43 2.047(6) .
Zn15 N9 2.314(10) .
Zn16 O53 2.081(6) .
Zn16 O53 2.081(6) 2_657
Zn16 O58 2.123(5) 2_657
Zn16 O58 2.123(5) .
Zn16 O48 2.140(7) 2_657
Zn16 O48 2.140(7) .
Zn17 O59 1.958(6) .
Zn17 O55 1.980(8) 2_657
Zn17 O46 2.042(6) .
Zn17 O48 2.055(6) .
Zn17 N10 2.250(9) .
Zn18 O60 1.959(8) 2_657
Zn18 O50 1.959(6) .
Zn18 O51 2.087(6) .
Zn18 O53 2.120(6) .
Zn18 N11 2.172(9) .
Zn19 O54 1.918(6) .
Zn19 O49 1.934(7) 2_657
Zn19 O56 2.091(5) .
Zn19 N12 2.145(7) .
Zn19 O58 2.229(5) .
P1 O4 1.525(5) .
P1 O5 1.531(5) .
P1 O3 1.532(4) .
P1 C14 1.825(7) .
P2 O9 1.509(5) .
P2 O10 1.530(5) .
P2 O8 1.540(4) .
P2 C34 1.817(7) .
P3 O14 1.511(5) .
P3 O15 1.540(5) .
P3 O13 1.543(5) .
P3 C54 1.852(6) .
P4 O20 1.533(5) .
P4 O18 1.537(5) .
P4 O19 1.545(4) .
P4 C74 1.831(7) .
P5 O25 1.516(6) .
P5 O24 1.525(5) .
P5 O23 1.544(5) .
P5 C94 1.847(7) .
P6 O29 1.522(5) .
P6 O30 1.534(5) .
P6 O28 1.545(5) .
P6 C114 1.835(7) .
P7 O34 1.518(6) .
P7 O35 1.527(9) .
P7 O33 1.555(6) .
P7 C134 1.792(10) .
P8 O40 1.529(8) .
P8 O38 1.540(6) .
P8 O39 1.547(7) .
P8 C174 1.836(9) .
P9 O45 1.520(7) .
P9 O44 1.524(6) .
P9 O43 1.545(6) .
P9 C194 1.848(11) .
P10 O50 1.523(6) .
P10 O49 1.527(6) .
P10 O48 1.534(6) .
P10 C214 1.840(10) .
P11 O55 1.513(9) .
P11 O54 1.532(6) .
P11 O53 1.552(6) .
P11 C234 1.784(10) .
P12 O59 1.521(7) .
P12 O60 1.524(7) .
P12 O58 1.542(5) .
P12 C274 1.845(8) .
O1 C13 1.256(8) .
O2 C13 1.275(8) .
O6 C33 1.237(9) .
O7 C33 1.290(8) .
O7 Zn10 2.015(5) 1_655
O11 C53 1.258(9) .
O12 C53 1.273(8) .
O16 C73 1.243(9) .
O17 C73 1.277(8) .
O21 C93 1.276(9) .
O22 C93 1.258(9) .
O22 Zn8 2.006(5) 1_455
O26 C113 1.252(8) .
O27 C113 1.292(8) .
O31 C133 1.217(10) .
O32 C133 1.286(9) .
O32 Zn11 2.007(5) 2_566
O33 Zn12 1.973(8) 2_466
O35 Zn15 1.985(9) 2_466
O36 C173 1.274(10) .
O37 C173 1.250(10) .
O37 Zn11 1.959(5) 2_466
O38 Zn12 2.004(7) 2_466
O40 Zn13 1.967(8) 2_466
O41 C193 1.265(12) .
O42 C193 1.235(10) .
O43 Zn12 1.975(8) 2_466
O45 Zn14 1.969(8) 2_466
O46 C213 1.241(11) .
O47 C213 1.243(10) .
O47 Zn8 2.022(5) 2_657
O49 Zn19 1.934(7) 2_657
O51 C233 1.248(10) .
O52 C233 1.245(10) .
O52 Zn9 2.012(6) 1_655
O55 Zn17 1.980(8) 2_657
O56 C273 1.265(10) .
O57 C273 1.256(9) .
O60 Zn18 1.959(8) 2_657
N1 C12 1.485(8) .
N1 C14 1.491(9) .
N1 C11 1.520(9) .
N2 C32 1.471(8) .
N2 C34 1.498(8) .
N2 C31 1.530(8) .
N3 C54 1.482(8) .
N3 C52 1.486(8) .
N3 C51 1.496(9) .
N4 C72 1.472(8) .
N4 C74 1.502(8) .
N4 C71 1.522(8) .
N5 C91 1.465(11) .
N5 C92 1.486(8) .
N5 C94 1.493(9) .
N6 C112 1.493(8) .
N6 C114 1.494(9) .
N6 C111 1.506(9) .
N7 C132 1.490(12) .
N7 C134 1.533(14) .
N7 C131 1.652(14) .
N8 C174 1.489(10) .
N8 C172 1.493(10) .
N8 C171 1.505(13) .
N9 C194 1.476(12) .
N9 C192 1.488(12) .
N9 C191 1.517(11) .
N10 C214 1.479(11) .
N10 C212 1.493(12) .
N10 C211 1.506(11) .
N11 C232 1.502(12) .
N11 C234 1.507(14) .
N11 C231 1.657(15) .
N12 C274 1.482(9) .
N12 C271 1.492(12) .
N12 C272 1.498(9) .
N13 C301 1.505(10) .
N13 H13H 0.9000 .
N13 H13I 0.9000 .
N14 C304 1.516(11) .
N14 H14I 0.9000 .
N14 H14J 0.9000 .
N15 C305 1.476(10) .
N15 H15D 0.9000 .
N15 H15E 0.9000 .
N16 C308 1.495(10) .
N16 H16G 0.9000 .
N16 H16H 0.9000 .
C1 C2 1.396(13) .
C1 C6 1.409(14) .
C1 C11 1.495(11) .
C2 C3 1.401(13) .
C2 H2A 0.9300 .
C3 C4 1.30(2) .
C3 H3A 0.9300 .
C4 C5 1.40(2) .
C4 H4A 0.9300 .
C5 C10 1.39(2) .
C5 C6 1.516(15) .
C6 C7 1.419(17) .
C7 C8 1.414(17) .
C7 H7A 0.9300 .
C8 C9 1.42(2) .
C8 H8A 0.9300 .
C9 C10 1.32(2) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.507(9) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C21 C22 1.386(11) .
C21 C26 1.446(11) .
C21 C31 1.515(9) .
C22 C23 1.423(11) .
C22 H22A 0.9300 .
C23 C24 1.360(14) .
C23 H23A 0.9300 .
C24 C25 1.435(14) .
C24 H24A 0.9300 .
C25 C30 1.415(14) .
C25 C26 1.447(12) .
C26 C27 1.409(12) .
C27 C28 1.360(14) .
C27 H27A 0.9300 .
C28 C29 1.433(17) .
C28 H28A 0.9300 .
C29 C30 1.361(17) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.515(10) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C41 C42 1.389(10) .
C41 C46 1.419(11) .
C41 C51 1.530(10) .
C42 C43 1.420(12) .
C42 H42A 0.9300 .
C43 C44 1.336(14) .
C43 H43A 0.9300 .
C44 C45 1.418(13) .
C44 H44A 0.9300 .
C45 C50 1.402(13) .
C45 C46 1.441(11) .
C46 C47 1.436(10) .
C47 C48 1.355(11) .
C47 H47A 0.9300 .
C48 C49 1.430(12) .
C48 H48A 0.9300 .
C49 C50 1.371(13) .
C49 H49A 0.9300 .
C50 H50A 0.9300 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.494(10) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C61 C62 1.377(11) .
C61 C66 1.441(10) .
C61 C71 1.510(9) .
C62 C63 1.413(13) .
C62 H62A 0.9300 .
C63 C64 1.391(15) .
C63 H63A 0.9300 .
C64 C65 1.409(14) .
C64 H64A 0.9300 .
C65 C66 1.421(12) .
C65 C70 1.448(13) .
C66 C67 1.401(12) .
C67 C68 1.362(11) .
C67 H67A 0.9300 .
C68 C69 1.419(16) .
C68 H68A 0.9300 .
C69 C70 1.345(16) .
C69 H69A 0.9300 .
C70 H70A 0.9300 .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 C73 1.530(9) .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C74 H74A 0.9700 .
C74 H74B 0.9700 .
C81 C82 1.338(12) .
C81 C86 1.463(13) .
C81 C91 1.549(11) .
C82 C83 1.423(12) .
C82 H82A 0.9300 .
C83 C84 1.346(15) .
C83 H83A 0.9300 .
C84 C85 1.403(14) .
C84 H84A 0.9300 .
C85 C90 1.439(14) .
C85 C86 1.455(11) .
C86 C87 1.423(13) .
C87 C88 1.385(14) .
C87 H87A 0.9300 .
C88 C89 1.404(13) .
C88 H88A 0.9300 .
C89 C90 1.328(14) .
C89 H89A 0.9300 .
C90 H90A 0.9300 .
C91 H91A 0.9700 .
C91 H91B 0.9700 .
C92 C93 1.500(10) .
C92 H92A 0.9700 .
C92 H92B 0.9700 .
C94 H94A 0.9700 .
C94 H94B 0.9700 .
C101 C102 1.394(11) .
C101 C106 1.425(11) .
C101 C111 1.521(10) .
C102 C103 1.408(12) .
C102 H10B 0.9300 .
C103 C104 1.373(14) .
C103 H10C 0.9300 .
C104 C105 1.425(13) .
C104 H10D 0.9300 .
C105 C110 1.412(12) .
C105 C106 1.436(11) .
C106 C107 1.444(11) .
C107 C108 1.374(11) .
C107 H10E 0.9300 .
C108 C109 1.411(13) .
C108 H10F 0.9300 .
C109 C110 1.364(14) .
C109 H10G 0.9300 .
C110 H11I 0.9300 .
C111 H11C 0.9700 .
C111 H11D 0.9700 .
C112 C113 1.507(10) .
C112 H11E 0.9700 .
C112 H11F 0.9700 .
C114 H11G 0.9700 .
C114 H11H 0.9700 .
C121 C122 1.322(8) .
C121 C126 1.327(8) .
C121 C131 1.393(8) .
C122 C123 1.349(8) .
C122 H12C 0.9300 .
C123 C124 1.336(8) .
C123 H12D 0.9300 .
C124 C125 1.326(8) .
C124 H12E 0.9300 .
C125 C126 1.394(7) .
C125 C130 1.395(7) .
C126 C127 1.394(7) .
C127 C128 1.394(7) .
C127 H12F 0.9300 .
C128 C129 1.394(7) .
C128 H12G 0.9300 .
C129 C130 1.394(7) .
C129 H12H 0.9300 .
C130 H13G 0.9300 .
C131 H13A 0.9700 .
C131 H13B 0.9700 .
C132 C133 1.539(12) .
C132 H13C 0.9700 .
C132 H13D 0.9700 .
C134 H13E 0.9700 .
C134 H13F 0.9700 .
C141 C142 1.341(8) .
C141 C146 1.373(8) .
C142 C143 1.327(9) .
C142 H14C 0.9300 .
C143 C144 1.335(9) .
C143 H14D 0.9300 .
C144 C145 1.327(8) .
C144 H14E 0.9300 .
C145 C150 1.390(8) .
C145 C146 1.390(8) .
C146 C147 1.390(7) .
C147 C148 1.389(7) .
C147 H14F 0.9300 .
C148 C149 1.390(7) .
C148 H14G 0.9300 .
C149 C150 1.389(7) .
C149 H14H 0.9300 .
C150 H15C 0.9300 .
C161 C162 1.399(15) .
C161 C166 1.469(17) .
C161 C171 1.494(16) .
C162 C163 1.33(2) .
C162 H16A 0.9300 .
C163 C164 1.26(2) .
C163 H16B 0.9300 .
C164 C165 1.46(2) .
C164 H16C 0.9300 .
C165 C170 1.30(2) .
C165 C166 1.46(2) .
C166 C167 1.414(17) .
C167 C168 1.415(18) .
C167 H16D 0.9300 .
C168 C169 1.53(2) .
C168 H16E 0.9300 .
C169 C170 1.35(2) .
C169 H16F 0.9300 .
C170 H17G 0.9300 .
C171 H17A 0.9700 .
C171 H17B 0.9700 .
C172 C173 1.524(10) .
C172 H17C 0.9700 .
C172 H17D 0.9700 .
C174 H17E 0.9700 .
C174 H17F 0.9700 .
C181 C182 1.353(17) .
C181 C186 1.454(14) .
C181 C191 1.520(18) .
C182 C183 1.41(2) .
C182 H18A 0.9300 .
C183 C184 1.386(18) .
C183 H18B 0.9300 .
C184 C185 1.387(16) .
C184 H18C 0.9300 .
C185 C190 1.431(15) .
C185 C186 1.459(18) .
C186 C187 1.384(16) .
C187 C188 1.393(14) .
C187 H18D 0.9300 .
C188 C189 1.410(18) .
C188 H18E 0.9300 .
C189 C190 1.327(17) .
C189 H18F 0.9300 .
C190 H19G 0.9300 .
C191 H19A 0.9700 .
C191 H19B 0.9700 .
C192 C193 1.545(11) .
C192 H19C 0.9700 .
C192 H19D 0.9700 .
C194 H19E 0.9700 .
C194 H19F 0.9700 .
C201 C202 1.365(17) .
C201 C206 1.449(14) .
C201 C211 1.517(18) .
C202 C203 1.432(19) .
C202 H20A 0.9300 .
C203 C204 1.328(16) .
C203 H20B 0.9300 .
C204 C205 1.411(16) .
C204 H20C 0.9300 .
C205 C210 1.406(15) .
C205 C206 1.443(18) .
C206 C207 1.412(15) .
C207 C208 1.398(13) .
C207 H20D 0.9300 .
C208 C209 1.377(18) .
C208 H20E 0.9300 .
C209 C210 1.352(17) .
C209 H20F 0.9300 .
C210 H21G 0.9300 .
C211 H21A 0.9700 .
C211 H21B 0.9700 .
C212 C213 1.532(11) .
C212 H21C 0.9700 .
C212 H21D 0.9700 .
C214 H21E 0.9700 .
C214 H21F 0.9700 .
C221 C222 1.330(8) .
C221 C226 1.341(8) .
C221 C231 1.416(8) .
C222 C223 1.348(8) .
C222 H22B 0.9300 .
C223 C224 1.340(8) .
C223 H22C 0.9300 .
C224 C225 1.326(8) .
C224 H22D 0.9300 .
C225 C226 1.382(7) .
C225 C230 1.383(7) .
C226 C227 1.383(7) .
C227 C228 1.383(7) .
C227 H22E 0.9300 .
C228 C229 1.384(7) .
C228 H22F 0.9300 .
C229 C230 1.383(7) .
C229 H22G 0.9300 .
C230 H23H 0.9300 .
C231 H23B 0.9700 .
C231 H23C 0.9700 .
C232 C233 1.532(12) .
C232 H23D 0.9700 .
C232 H23E 0.9700 .
C234 H23F 0.9700 .
C234 H23G 0.9700 .
C241 C242 1.343(8) .
C241 C246 1.366(8) .
C242 C243 1.332(9) .
C242 H24B 0.9300 .
C243 C244 1.341(9) .
C243 H24C 0.9300 .
C244 C245 1.323(8) .
C244 H24D 0.9300 .
C245 C250 1.384(7) .
C245 C246 1.385(7) .
C246 C247 1.384(7) .
C247 C248 1.384(7) .
C247 H24E 0.9300 .
C248 C249 1.385(7) .
C248 H24F 0.9300 .
C249 C250 1.384(7) .
C249 H24G 0.9300 .
C250 H25C 0.9300 .
C261 C262 1.363(14) .
C261 C266 1.468(14) .
C261 C271 1.481(13) .
C262 C263 1.389(18) .
C262 H26A 0.9300 .
C263 C264 1.33(2) .
C263 H26B 0.9300 .
C264 C265 1.44(2) .
C264 H26C 0.9300 .
C265 C270 1.37(2) .
C265 C266 1.444(18) .
C266 C267 1.397(15) .
C267 C268 1.415(16) .
C267 H26D 0.9300 .
C268 C269 1.41(2) .
C268 H26E 0.9300 .
C269 C270 1.33(2) .
C269 H26F 0.9300 .
C270 H27H 0.9300 .
C271 H27B 0.9700 .
C271 H27C 0.9700 .
C272 C273 1.517(10) .
C272 H27D 0.9700 .
C272 H27E 0.9700 .
C274 H27F 0.9700 .
C274 H27G 0.9700 .
C303 C302 1.509(12) .
C303 C304 1.529(11) .
C303 H30B 0.9700 .
C303 H30C 0.9700 .
C304 H30D 0.9700 .
C304 H30E 0.9700 .
C302 C301 1.509(11) .
C302 H30F 0.9700 .
C302 H30G 0.9700 .
C301 H30H 0.9700 .
C301 H30I 0.9700 .
C305 C306 1.518(10) .
C305 H30J 0.9700 .
C305 H30K 0.9700 .
C306 C307 1.528(11) .
C306 H30L 0.9700 .
C306 H30M 0.9700 .
C307 C308 1.533(10) .
C307 H30N 0.9700 .
C307 H30O 0.9700 .
C308 H30P 0.9700 .
C308 H30Q 0.9700 .
