#------------------------------------------------------------------------------
#$Date: 2019-11-03 14:31:29 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221655 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/85/4128575.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_4128575
loop_
_publ_author_name
'Lavendomme, Roy'
'Ronson, Tanya K.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Metal and Organic Templates Together Control the Size of Covalent
 Macrocycles and Cages.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12147
_journal_page_last               12158
_journal_paper_doi               10.1021/jacs.9b06182
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
;
'C186 H114 N30 O18 Pd6, 11(F6 Sb), F4 B, 7.75(C6 H6), 5.25(C2 H3 N), H2 O'
;
_chemical_formula_sum            'C243 H178.25 B F70 N35.25 O19 Pd6 Sb11'
_chemical_formula_weight         7214.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                107.703(2)
_cell_angle_beta                 91.695(3)
_cell_angle_gamma                116.031(2)
_cell_formula_units_Z            2
_cell_length_a                   21.9773(8)
_cell_length_b                   22.3335(5)
_cell_length_c                   34.7471(9)
_cell_measurement_reflns_used    24769
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.4465160466
_cell_measurement_theta_min      0.613180375205
_cell_volume                     14331.9(8)
_computing_cell_refinement
;
DIALS 2theta refinement, DIALS 1.7.1-g93fc14f4-release
;
_computing_data_collection       'Diamond GDA'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.7.1-g93fc14f4-release
pointless (Evans, P., 2006)
XIA2 0.5.432-ga4ad5612-dials-1.7 (Winter, G., 2010)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            133023
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        24.244
_diffrn_reflns_theta_max         24.244
_diffrn_reflns_theta_min         0.607
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.975800029642
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.062: AIMLESS, version 0.7.2 : 27/05/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       needle
_exptl_crystal_F_000             7014
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.490
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3893
_refine_ls_number_reflns         48807
_refine_ls_number_restraints     6942
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0899
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2895
_refine_ls_wR_factor_ref         0.3145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27009
_reflns_number_total             48807
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b06182_si_003.cif
_cod_data_source_block           rl3162_sq
_cod_database_code               4128575
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.59652(4) 0.33300(4) 0.28718(3) 0.1072(3) Uani 1 1 d . . . . .
Pd2 Pd 0.07026(4) -0.02101(4) 0.09056(2) 0.0988(2) Uani 1 1 d . . . . .
Pd3 Pd 0.13003(4) 0.22702(4) 0.43839(2) 0.0930(2) Uani 1 1 d . . . . .
Pd4 Pd 0.40137(4) 1.00989(4) 0.41525(2) 0.0961(2) Uani 1 1 d . . . . .
Pd5 Pd 0.40661(5) 0.80145(4) 0.07890(2) 0.1015(3) Uani 1 1 d . . . . .
Pd6 Pd -0.10729(4) 0.63253(4) 0.18915(3) 0.1049(3) Uani 1 1 d . . . . .
O1 O 0.4069(4) 0.2079(4) 0.0902(2) 0.123(2) Uani 1 1 d D U . . .
O2 O -0.0837(5) 0.0943(6) 0.2497(2) 0.163(4) Uani 1 1 d D U . . .
O3 O 0.4648(4) 0.4709(4) 0.4504(2) 0.136(3) Uani 1 1 d D U . . .
N1 N 0.6207(4) 0.3739(4) 0.3504(3) 0.116(2) Uani 1 1 d D U . . .
N2 N 0.6810(4) 0.3304(5) 0.2960(3) 0.124(3) Uani 1 1 d D U . . .
N3 N 0.6040(4) 0.2937(4) 0.2272(3) 0.116(2) Uani 1 1 d D U . . .
N4 N 0.1424(4) -0.0225(4) 0.0560(2) 0.112(2) Uani 1 1 d D U . . .
N5 N 0.0183(3) -0.1090(3) 0.04720(18) 0.105(2) Uani 1 1 d D U . . .
N6 N -0.0227(4) -0.0508(3) 0.1082(2) 0.109(2) Uani 1 1 d D U . . .
N7 N 0.0297(4) 0.1541(4) 0.4110(2) 0.108(2) Uani 1 1 d D U . . .
N8 N 0.0953(3) 0.2039(4) 0.48398(16) 0.101(2) Uani 1 1 d D U . . .
N9 N 0.2170(4) 0.2931(4) 0.4829(2) 0.102(2) Uani 1 1 d D U . . .
C1 C 0.6814(6) 0.3811(6) 0.3645(4) 0.133(3) Uani 1 1 d D U . . .
H1 H 0.699797 0.400107 0.393125 0.160 Uiso 1 1 calc R U . . .
C2 C 0.7182(5) 0.3586(6) 0.3341(3) 0.134(3) Uani 1 1 d D U . . .
C3 C 0.7795(6) 0.3555(9) 0.3413(4) 0.183(6) Uani 1 1 d D U . . .
H3 H 0.801444 0.366612 0.368318 0.219 Uiso 1 1 calc R U . . .
C4 C 0.8065(7) 0.3357(10) 0.3074(5) 0.197(6) Uani 1 1 d D U . . .
H4 H 0.853099 0.344486 0.311022 0.236 Uiso 1 1 calc R U . . .
C5 C 0.7672(6) 0.3031(10) 0.2679(4) 0.194(6) Uani 1 1 d D U . . .
H5 H 0.781753 0.280124 0.245152 0.232 Uiso 1 1 calc R U . . .
C6 C 0.7050(6) 0.3057(7) 0.2632(3) 0.145(4) Uani 1 1 d D U . . .
C7 C 0.6568(6) 0.2815(6) 0.2245(4) 0.135(3) Uani 1 1 d D U . . .
H7 H 0.664098 0.257925 0.198641 0.162 Uiso 1 1 calc R U . . .
C8 C 0.5561(3) 0.2716(3) 0.19173(18) 0.106(2) Uani 1 1 d DG U . . .
C9 C 0.5266(4) 0.2022(3) 0.1637(2) 0.114(3) Uani 1 1 d DG U . . .
H9 H 0.540768 0.169588 0.167598 0.137 Uiso 1 1 calc R U . . .
C10 C 0.4763(4) 0.1805(3) 0.13008(18) 0.122(3) Uani 1 1 d DG U . . .
H10 H 0.456147 0.133112 0.110947 0.147 Uiso 1 1 calc R U . . .
C11 C 0.4555(3) 0.2283(4) 0.12442(19) 0.115(3) Uani 1 1 d DG U . . .
C12 C 0.4850(4) 0.2976(3) 0.1524(2) 0.127(3) Uani 1 1 d DG U . . .
H12 H 0.470813 0.330251 0.148552 0.152 Uiso 1 1 calc R U . . .
C13 C 0.5353(4) 0.3193(3) 0.18607(19) 0.119(3) Uani 1 1 d DG U . . .
H13 H 0.555434 0.366729 0.205204 0.143 Uiso 1 1 calc R U . . .
C14 C 0.3450(3) 0.1494(3) 0.08259(19) 0.106(2) Uani 1 1 d DG U . . .
C15 C 0.3068(3) 0.1184(3) 0.04283(16) 0.111(3) Uani 1 1 d DG U . . .
H15 H 0.325835 0.136244 0.022020 0.133 Uiso 1 1 calc R U . . .
C16 C 0.2408(3) 0.0614(3) 0.03351(14) 0.111(3) Uani 1 1 d DG U . . .
H16 H 0.214680 0.040232 0.006339 0.134 Uiso 1 1 calc R U . . .
C17 C 0.2129(3) 0.0354(3) 0.06396(18) 0.107(2) Uani 1 1 d DG U . . .
C18 C 0.2511(3) 0.0663(3) 0.10372(16) 0.110(3) Uani 1 1 d DG U . . .
H18 H 0.232092 0.048539 0.124525 0.132 Uiso 1 1 calc R U . . .
C19 C 0.3171(3) 0.1234(3) 0.11303(14) 0.112(3) Uani 1 1 d DG U . . .
H19 H 0.343248 0.144551 0.140207 0.134 Uiso 1 1 calc R U . . .
C20 C 0.1197(6) -0.0788(5) 0.0215(3) 0.117(3) Uani 1 1 d D U . . .
H20 H 0.148067 -0.084760 0.002085 0.140 Uiso 1 1 calc R U . . .
C21 C 0.0460(3) -0.1316(4) 0.0157(2) 0.112(3) Uani 1 1 d D U . . .
C22 C 0.0093(5) -0.1960(5) -0.0166(2) 0.138(4) Uani 1 1 d D U . . .
H22 H 0.030366 -0.210677 -0.038508 0.166 Uiso 1 1 calc R U . . .
C23 C -0.0585(4) -0.2378(4) -0.0160(2) 0.131(3) Uani 1 1 d D U . . .
H23 H -0.084580 -0.282864 -0.037211 0.158 Uiso 1 1 calc R U . . .
C24 C -0.0887(3) -0.2146(4) 0.0154(2) 0.119(3) Uani 1 1 d D U . . .
H24 H -0.136072 -0.242359 0.015513 0.143 Uiso 1 1 calc R U . . .
C25 C -0.0483(4) -0.1498(3) 0.04707(19) 0.106(2) Uani 1 1 d D U . . .
C26 C -0.0701(5) -0.1150(4) 0.0839(3) 0.108(3) Uani 1 1 d D U . . .
H26 H -0.115059 -0.137417 0.089521 0.129 Uiso 1 1 calc R U . . .
C27 C -0.0381(4) -0.0150(3) 0.14508(16) 0.104(2) Uani 1 1 d DG U . . .
C28 C -0.0657(4) -0.0486(3) 0.1728(2) 0.112(3) Uani 1 1 d DG U . . .
H28 H -0.075215 -0.096581 0.167154 0.135 Uiso 1 1 calc R U . . .
C29 C -0.0794(4) -0.0121(4) 0.20869(18) 0.115(3) Uani 1 1 d DG U . . .
H29 H -0.098244 -0.035070 0.227621 0.138 Uiso 1 1 calc R U . . .
C30 C -0.0654(4) 0.0581(4) 0.21692(17) 0.128(3) Uani 1 1 d DG U . . .
C31 C -0.0378(4) 0.0917(3) 0.1892(2) 0.122(3) Uani 1 1 d DG U . . .
H31 H -0.028312 0.139643 0.194846 0.147 Uiso 1 1 calc R U . . .
C32 C -0.0242(4) 0.0552(3) 0.15331(19) 0.116(3) Uani 1 1 d DG U . . .
H32 H -0.005283 0.078133 0.134379 0.139 Uiso 1 1 calc R U . . .
C33 C -0.0525(4) 0.1072(5) 0.28867(15) 0.130(4) Uani 1 1 d DG U . . .
C34 C -0.0862(4) 0.1249(6) 0.3200(2) 0.159(5) Uani 1 1 d DG U . . .
H34 H -0.127183 0.127456 0.313727 0.190 Uiso 1 1 calc R U . . .
C35 C -0.0599(4) 0.1390(5) 0.36042(18) 0.144(4) Uani 1 1 d DG U . . .
H35 H -0.082971 0.151063 0.381817 0.173 Uiso 1 1 calc R U . . .
C36 C 0.0001(4) 0.1353(4) 0.36957(15) 0.112(3) Uani 1 1 d DG U . . .
C37 C 0.0338(3) 0.1175(4) 0.33826(19) 0.104(2) Uani 1 1 d DG U . . .
H37 H 0.074769 0.115020 0.344514 0.125 Uiso 1 1 calc R U . . .
C38 C 0.0075(4) 0.1035(4) 0.29782(16) 0.113(3) Uani 1 1 d DG U . . .
H38 H 0.030558 0.091413 0.276423 0.135 Uiso 1 1 calc R U . . .
C39 C -0.0076(6) 0.1306(6) 0.4368(3) 0.119(3) Uani 1 1 d D U . . .
H39 H -0.055269 0.097339 0.428291 0.143 Uiso 1 1 calc R U . . .
C40 C 0.0286(3) 0.1587(5) 0.48038(18) 0.110(3) Uani 1 1 d D U . . .
C41 C 0.0006(3) 0.1429(5) 0.5135(2) 0.115(3) Uani 1 1 d D U . . .
H41 H -0.047117 0.111849 0.510408 0.138 Uiso 1 1 calc R U . . .
C42 C 0.0444(4) 0.1735(6) 0.5509(2) 0.125(3) Uani 1 1 d D U . . .
H42 H 0.026794 0.163383 0.574070 0.150 Uiso 1 1 calc R U . . .
C43 C 0.1135(4) 0.2190(5) 0.55511(17) 0.109(3) Uani 1 1 d D U . . .
H43 H 0.143830 0.240125 0.580924 0.131 Uiso 1 1 calc R U . . .
C44 C 0.1379(3) 0.2332(4) 0.5205(2) 0.107(2) Uani 1 1 d D U . . .
C45 C 0.2063(5) 0.2843(5) 0.5184(3) 0.106(3) Uani 1 1 d D U . . .
H45 H 0.242277 0.310554 0.542007 0.128 Uiso 1 1 calc R U . . .
C46 C 0.2818(3) 0.3404(3) 0.47696(19) 0.101(2) Uani 1 1 d DG U . . .
C47 C 0.3402(3) 0.3330(3) 0.48444(18) 0.102(2) Uani 1 1 d DG U . . .
H47 H 0.337962 0.298869 0.496068 0.123 Uiso 1 1 calc R U . . .
C48 C 0.4017(3) 0.3755(3) 0.4749(2) 0.119(3) Uani 1 1 d DG U . . .
H48 H 0.441610 0.370426 0.480021 0.143 Uiso 1 1 calc R U . . .
C49 C 0.4050(3) 0.4254(3) 0.4579(2) 0.117(3) Uani 1 1 d DG U . . .
C50 C 0.3466(4) 0.4329(3) 0.4504(2) 0.121(3) Uani 1 1 d DG U . . .
H50 H 0.348840 0.466992 0.438786 0.146 Uiso 1 1 calc R U . . .
C51 C 0.2851(3) 0.3904(3) 0.4599(2) 0.117(3) Uani 1 1 d DG U . . .
H51 H 0.245192 0.395436 0.454833 0.141 Uiso 1 1 calc R U . . .
C52 C 0.5021(5) 0.4431(4) 0.4257(3) 0.124(3) Uani 1 1 d D U . . .
C53 C 0.4715(5) 0.3745(4) 0.3964(3) 0.114(3) Uani 1 1 d D U . . .
H53 H 0.423704 0.343442 0.392998 0.137 Uiso 1 1 calc R U . . .
C54 C 0.5119(4) 0.3526(4) 0.3723(3) 0.111(3) Uani 1 1 d D U . . .
H54 H 0.491558 0.306185 0.351928 0.133 Uiso 1 1 calc R U . . .
C55 C 0.5823(4) 0.3977(4) 0.3776(3) 0.116(3) Uani 1 1 d D U . . .
C56 C 0.6128(5) 0.4658(4) 0.4074(3) 0.128(3) Uani 1 1 d D U . . .
H56 H 0.660732 0.496625 0.410826 0.154 Uiso 1 1 calc R U . . .
C57 C 0.5730(5) 0.4883(5) 0.4319(4) 0.150(5) Uani 1 1 d D U . . .
H57 H 0.593575 0.534179 0.452859 0.180 Uiso 1 1 calc R U . . .
O4 O 0.0575(4) 0.7541(4) 0.3907(2) 0.129(2) Uani 1 1 d D U . . .
O5 O 0.0672(4) 0.5413(4) 0.0382(3) 0.146(3) Uani 1 1 d D U . . .
O6 O 0.5910(4) 0.9199(5) 0.2757(2) 0.134(2) Uani 1 1 d D U . . .
N10 N 0.4983(4) 1.0596(4) 0.4031(2) 0.109(2) Uani 1 1 d D U . . .
N11 N 0.4398(4) 1.0955(3) 0.46104(17) 0.109(2) Uani 1 1 d D U . . .
N12 N 0.3189(4) 0.9907(3) 0.4453(2) 0.103(2) Uani 1 1 d D U . . .
N13 N -0.1254(4) 0.6665(4) 0.2452(3) 0.148(4) Uani 1 1 d D U . . .
N14 N -0.2001(3) 0.6135(4) 0.1756(3) 0.127(3) Uani 1 1 d D U . . .
N15 N -0.1243(4) 0.5877(4) 0.1270(3) 0.113(2) Uani 1 1 d D U . . .
N16 N 0.3235(4) 0.7491(4) 0.0311(2) 0.127(3) Uani 1 1 d D U . . .
N17 N 0.4515(4) 0.8323(4) 0.0365(2) 0.111(2) Uani 1 1 d D U . . .
N18 N 0.5072(4) 0.8629(4) 0.1106(2) 0.103(2) Uani 1 1 d D U . . .
C58 C 0.5371(6) 1.1217(5) 0.4328(3) 0.119(3) Uani 1 1 d D U . . .
H58 H 0.583670 1.150679 0.431752 0.143 Uiso 1 1 calc R U . . .
C59 C 0.5061(4) 1.1440(4) 0.4672(2) 0.113(3) Uani 1 1 d D U . . .
C60 C 0.5366(4) 1.2073(4) 0.5007(3) 0.131(4) Uani 1 1 d D U . . .
H60 H 0.583222 1.241645 0.503954 0.157 Uiso 1 1 calc R U . . .
C61 C 0.4969(5) 1.2188(4) 0.5292(2) 0.143(4) Uani 1 1 d D U . . .
H61 H 0.515998 1.262100 0.552111 0.171 Uiso 1 1 calc R U . . .
C62 C 0.4298(4) 1.1679(4) 0.5246(2) 0.125(3) Uani 1 1 d D U . . .
H62 H 0.402950 1.174481 0.544864 0.150 Uiso 1 1 calc R U . . .
C63 C 0.4021(4) 1.1064(4) 0.4894(2) 0.116(3) Uani 1 1 d D U . . .
C64 C 0.3314(6) 1.0448(4) 0.4780(3) 0.114(3) Uani 1 1 d D U . . .
H64 H 0.297143 1.045039 0.494014 0.137 Uiso 1 1 calc R U . . .
C65 C 0.2523(3) 0.9317(2) 0.43126(19) 0.101(2) Uani 1 1 d DG U . . .
C66 C 0.1945(3) 0.9403(2) 0.4241(2) 0.109(3) Uani 1 1 d DG U . . .
H66 H 0.199412 0.986551 0.429092 0.131 Uiso 1 1 calc R U . . .
C67 C 0.1296(3) 0.8811(3) 0.4096(2) 0.107(3) Uani 1 1 d DG U . . .
H67 H 0.090164 0.886967 0.404732 0.128 Uiso 1 1 calc R U . . .
C68 C 0.1225(3) 0.8134(3) 0.4023(2) 0.107(3) Uani 1 1 d DG U . . .
C69 C 0.1802(3) 0.8048(2) 0.4095(2) 0.118(3) Uani 1 1 d DG U . . .
H69 H 0.175309 0.758532 0.404487 0.142 Uiso 1 1 calc R U . . .
C70 C 0.2451(3) 0.8640(3) 0.4240(2) 0.116(3) Uani 1 1 d DG U . . .
H70 H 0.284558 0.858115 0.428848 0.140 Uiso 1 1 calc R U . . .
C71 C 0.0139(3) 0.7385(3) 0.35614(17) 0.122(3) Uani 1 1 d DG U . . .
C72 C 0.0368(2) 0.7612(3) 0.3237(2) 0.102(2) Uani 1 1 d DG U . . .
H72 H 0.084341 0.791817 0.325925 0.123 Uiso 1 1 calc R U . . .
C73 C -0.0099(3) 0.7390(3) 0.28817(16) 0.104(3) Uani 1 1 d DG U . . .
H73 H 0.005771 0.754426 0.266027 0.125 Uiso 1 1 calc R U . . .
C74 C -0.0795(3) 0.6941(3) 0.28498(18) 0.109(3) Uani 1 1 d DG U . . .
C75 C -0.1024(3) 0.6715(3) 0.3174(2) 0.124(3) Uani 1 1 d DG U . . .
H75 H -0.149939 0.640849 0.315198 0.149 Uiso 1 1 calc R U . . .
C76 C -0.0557(3) 0.6937(4) 0.35296(18) 0.121(3) Uani 1 1 d DG U . . .
H76 H -0.071369 0.678238 0.375097 0.145 Uiso 1 1 calc R U . . .
C77 C -0.1887(6) 0.6603(6) 0.2462(4) 0.142(4) Uani 1 1 d D U . . .
H77 H -0.203164 0.675570 0.271172 0.170 Uiso 1 1 calc R U . . .
C78 C -0.2350(4) 0.6276(5) 0.2051(2) 0.137(3) Uani 1 1 d D U . . .
C79 C -0.3036(4) 0.6118(6) 0.1968(3) 0.151(4) Uani 1 1 d D U . . .
H79 H -0.327567 0.620296 0.218427 0.182 Uiso 1 1 calc R U . . .
C80 C -0.3356(4) 0.5835(8) 0.1563(3) 0.176(5) Uani 1 1 d D U . . .
H80 H -0.382615 0.571921 0.149612 0.211 Uiso 1 1 calc R U . . .
C81 C -0.2998(4) 0.5718(6) 0.1253(3) 0.156(4) Uani 1 1 d D U . . .
H81 H -0.320806 0.554676 0.097279 0.187 Uiso 1 1 calc R U . . .
C82 C -0.2321(4) 0.5856(6) 0.1361(2) 0.137(3) Uani 1 1 d D U . . .
C83 C -0.1851(5) 0.5725(5) 0.1086(3) 0.124(3) Uani 1 1 d D U . . .
H83 H -0.198304 0.554283 0.079442 0.149 Uiso 1 1 calc R U . . .
C84 C -0.0761(4) 0.5761(4) 0.1035(3) 0.113(3) Uani 1 1 d D U . . .
C85 C -0.0563(5) 0.6064(5) 0.0736(3) 0.121(3) Uani 1 1 d D U . . .
H85 H -0.075730 0.634010 0.067902 0.146 Uiso 1 1 calc R U . . .
C86 C -0.0075(6) 0.5956(5) 0.0521(3) 0.135(3) Uani 1 1 d D U . . .
H86 H 0.005660 0.615227 0.031146 0.162 Uiso 1 1 calc R U . . .
C87 C 0.0223(5) 0.5565(5) 0.0609(3) 0.123(3) Uani 1 1 d D U . . .
C88 C 0.0021(5) 0.5272(5) 0.0914(3) 0.123(3) Uani 1 1 d D U . . .
H88 H 0.023141 0.501622 0.098094 0.147 Uiso 1 1 calc R U . . .
C89 C -0.0486(5) 0.5352(5) 0.1121(3) 0.116(3) Uani 1 1 d D U . . .
H89 H -0.064064 0.513129 0.131841 0.139 Uiso 1 1 calc R U . . .
C90 C 0.1279(5) 0.5977(4) 0.0372(3) 0.130(3) Uani 1 1 d D U . . .
C91 C 0.1614(5) 0.5794(5) 0.0060(3) 0.144(4) Uani 1 1 d D U . . .
H91 H 0.139582 0.532529 -0.013890 0.173 Uiso 1 1 calc R U . . .
C92 C 0.2259(6) 0.6277(5) 0.0033(3) 0.145(4) Uani 1 1 d D U . . .
H92 H 0.248866 0.614230 -0.017789 0.174 Uiso 1 1 calc R U . . .
C93 C 0.2567(5) 0.6970(4) 0.0322(3) 0.126(3) Uani 1 1 d D U . . .
C94 C 0.2218(5) 0.7152(4) 0.0623(3) 0.115(3) Uani 1 1 d D U . . .
H94 H 0.241888 0.763035 0.080812 0.138 Uiso 1 1 calc R U . . .
C95 C 0.1587(5) 0.6664(4) 0.0665(3) 0.118(3) Uani 1 1 d D U . . .
H95 H 0.137112 0.679284 0.088575 0.142 Uiso 1 1 calc R U . . .
C96 C 0.3406(6) 0.7603(6) -0.0024(3) 0.135(4) Uani 1 1 d D U . . .
H96 H 0.306898 0.739366 -0.026790 0.162 Uiso 1 1 calc R U . . .
C97 C 0.4146(5) 0.8069(5) -0.0016(2) 0.135(4) Uani 1 1 d D U . . .
C98 C 0.4463(6) 0.8293(6) -0.0322(3) 0.141(4) Uani 1 1 d D U . . .
H98 H 0.420779 0.811528 -0.059255 0.169 Uiso 1 1 calc R U . . .
C99 C 0.5153(6) 0.8777(5) -0.0227(3) 0.144(4) Uani 1 1 d D U . . .
H99 H 0.537256 0.893963 -0.043278 0.172 Uiso 1 1 calc R U . . .
C100 C 0.5533(6) 0.9031(6) 0.0167(3) 0.133(4) Uani 1 1 d D U . . .
H100 H 0.601040 0.936292 0.023188 0.159 Uiso 1 1 calc R U . . .
C101 C 0.5194(5) 0.8784(5) 0.0463(2) 0.114(3) Uani 1 1 d D U . . .
C102 C 0.5487(5) 0.8946(5) 0.0884(3) 0.113(3) Uani 1 1 d D U . . .
H102 H 0.596118 0.926761 0.099525 0.136 Uiso 1 1 calc R U . . .
C103 C 0.5313(4) 0.8787(3) 0.15259(13) 0.099(2) Uani 1 1 d DG U . . .
C104 C 0.5651(4) 0.9487(3) 0.17996(17) 0.111(3) Uani 1 1 d DG U . . .
H104 H 0.575386 0.986842 0.170242 0.133 Uiso 1 1 calc R U . . .
C105 C 0.5838(4) 0.9627(3) 0.22156(16) 0.121(3) Uani 1 1 d DG U . . .
H105 H 0.606843 1.010537 0.240273 0.146 Uiso 1 1 calc R U . . .
C106 C 0.5687(4) 0.9069(4) 0.23579(14) 0.110(3) Uani 1 1 d DG U . . .
C107 C 0.5350(4) 0.8370(3) 0.20841(19) 0.120(3) Uani 1 1 d DG U . . .
H107 H 0.524652 0.798788 0.218136 0.144 Uiso 1 1 calc R U . . .
C108 C 0.5163(4) 0.8229(2) 0.16681(17) 0.112(3) Uani 1 1 d DG U . . .
H108 H 0.493193 0.775091 0.148105 0.135 Uiso 1 1 calc R U . . .
C109 C 0.5690(4) 0.9595(4) 0.30595(17) 0.117(3) Uani 1 1 d DG U . . .
C110 C 0.5072(3) 0.9608(4) 0.29865(14) 0.115(3) Uani 1 1 d DG U . . .
H110 H 0.479873 0.937431 0.271730 0.138 Uiso 1 1 calc R U . . .
C111 C 0.4853(3) 0.9963(4) 0.33074(18) 0.108(3) Uani 1 1 d DG U . . .
H111 H 0.442989 0.997156 0.325746 0.129 Uiso 1 1 calc R U . . .
C112 C 0.5252(3) 1.0304(4) 0.37013(16) 0.112(3) Uani 1 1 d DG U . . .
C113 C 0.5871(3) 1.0291(4) 0.37743(15) 0.113(3) Uani 1 1 d DG U . . .
H113 H 0.614371 1.052502 0.404354 0.136 Uiso 1 1 calc R U . . .
C114 C 0.6090(3) 0.9937(4) 0.3453(2) 0.122(3) Uani 1 1 d DG U . . .
H114 H 0.651256 0.992777 0.350338 0.146 Uiso 1 1 calc R U . . .
O7 O 0.4968(4) 0.4909(4) 0.2424(2) 0.115(2) Uani 1 1 d D U . . .
O8 O 0.3872(4) 0.4382(3) 0.3459(2) 0.120(2) Uani 1 1 d D U . . .
O9 O 0.4220(4) 0.7776(3) 0.27496(19) 0.116(2) Uani 1 1 d D U . . .
O10 O 0.3307(4) 0.7376(4) 0.3871(2) 0.120(2) Uani 1 1 d D U . . .
N19 N 0.5042(4) 0.3328(3) 0.2765(2) 0.105(2) Uani 1 1 d D U . . .
N20 N 0.4409(4) 0.4648(3) 0.29428(19) 0.101(2) Uani 1 1 d D U . . .
N21 N 0.3720(4) 0.7524(3) 0.32922(19) 0.101(2) Uani 1 1 d D U . . .
N22 N 0.3555(4) 0.9156(4) 0.3658(2) 0.101(2) Uani 1 1 d D U . . .
C115 C 0.4460(5) 0.2712(4) 0.2551(3) 0.109(3) Uani 1 1 d D U . . .
H115 H 0.447815 0.227530 0.246328 0.131 Uiso 1 1 calc R U . . .
C116 C 0.3854(5) 0.2710(5) 0.2459(3) 0.116(3) Uani 1 1 d D U . . .
H116 H 0.345008 0.227171 0.232188 0.139 Uiso 1 1 calc R U . . .
C117 C 0.3820(5) 0.3356(4) 0.2568(3) 0.118(3) Uani 1 1 d D U . . .
H117 H 0.341486 0.337344 0.248255 0.142 Uiso 1 1 calc R U . . .
C118 C 0.4402(5) 0.3955(4) 0.2802(3) 0.106(3) Uani 1 1 d D U . . .
C119 C 0.5000(5) 0.3937(4) 0.2905(3) 0.101(2) Uani 1 1 d D U . . .
H119 H 0.538886 0.436107 0.307805 0.122 Uiso 1 1 calc R U . . .
C120 C 0.4695(5) 0.5088(4) 0.2700(2) 0.100(2) Uani 1 1 d D U . . .
C121 C 0.4091(5) 0.4790(4) 0.3271(2) 0.104(2) Uani 1 1 d D U . . .
C122 C 0.4022(5) 0.5449(4) 0.3374(2) 0.102(2) Uani 1 1 d D U . . .
C123 C 0.3713(6) 0.5637(5) 0.3703(3) 0.114(3) Uani 1 1 d D U . . .
H123 H 0.358121 0.536230 0.387638 0.137 Uiso 1 1 calc R U . . .
C124 C 0.3596(6) 0.6224(4) 0.3779(3) 0.111(3) Uani 1 1 d D U . . .
H124 H 0.338924 0.634970 0.400500 0.133 Uiso 1 1 calc R U . . .
C125 C 0.3777(5) 0.6618(4) 0.3530(2) 0.100(2) Uani 1 1 d D U . . .
C126 C 0.3590(6) 0.7207(5) 0.3594(3) 0.110(3) Uani 1 1 d D U . . .
C127 C 0.4080(5) 0.7417(4) 0.2977(3) 0.106(3) Uani 1 1 d D U . . .
C128 C 0.4295(5) 0.6850(4) 0.2926(2) 0.106(3) Uani 1 1 d D U . . .
C129 C 0.4637(6) 0.6710(4) 0.2622(3) 0.110(3) Uani 1 1 d D U . . .
H129 H 0.477495 0.699598 0.245462 0.132 Uiso 1 1 calc R U . . .
C130 C 0.4790(6) 0.6138(5) 0.2553(3) 0.110(3) Uani 1 1 d D U . . .
H130 H 0.503490 0.604322 0.234178 0.132 Uiso 1 1 calc R U . . .
C131 C 0.4583(5) 0.5717(4) 0.2792(2) 0.101(2) Uani 1 1 d D U . . .
C132 C 0.4243(5) 0.5875(4) 0.3123(2) 0.096(2) Uani 1 1 d D U . . .
C133 C 0.4119(5) 0.6459(4) 0.3201(2) 0.096(2) Uani 1 1 d D U . . .
C134 C 0.3816(5) 0.8702(4) 0.3616(3) 0.096(2) Uani 1 1 d D U . . .
H134 H 0.423499 0.883931 0.378678 0.116 Uiso 1 1 calc R U . . .
C135 C 0.3461(5) 0.8030(4) 0.3318(2) 0.101(2) Uani 1 1 d D U . . .
C136 C 0.2859(5) 0.7835(5) 0.3058(3) 0.116(3) Uani 1 1 d D U . . .
H136 H 0.261868 0.737347 0.285253 0.139 Uiso 1 1 calc R U . . .
C137 C 0.2617(5) 0.8327(5) 0.3104(3) 0.116(3) Uani 1 1 d D U . . .
H137 H 0.220477 0.820781 0.293362 0.139 Uiso 1 1 calc R U . . .
C138 C 0.2989(5) 0.8992(5) 0.3403(3) 0.107(3) Uani 1 1 d D U . . .
H138 H 0.284183 0.934214 0.342920 0.129 Uiso 1 1 calc R U . . .
O11 O 0.3066(3) 0.2869(3) 0.1666(2) 0.1105(19) Uani 1 1 d D U . . .
O12 O 0.0822(3) 0.2316(3) 0.1361(2) 0.1112(19) Uani 1 1 d D U . . .
O13 O 0.4075(3) 0.6296(3) 0.1573(2) 0.1059(18) Uani 1 1 d D U . . .
O14 O 0.1812(3) 0.5760(3) 0.1332(2) 0.1097(19) Uani 1 1 d D U . . .
N23 N 0.1252(4) 0.0736(3) 0.13867(19) 0.100(2) Uani 1 1 d D U . . .
N24 N 0.1940(3) 0.2637(3) 0.1553(2) 0.0981(19) Uani 1 1 d D U . . .
N25 N 0.2938(3) 0.6017(3) 0.1458(2) 0.0898(17) Uani 1 1 d D U . . .
N26 N 0.3610(4) 0.7682(3) 0.1240(2) 0.0934(19) Uani 1 1 d D U . . .
C139 C 0.1305(6) 0.0743(4) 0.1777(2) 0.106(3) Uani 1 1 d D U . . .
H139 H 0.115055 0.030608 0.182366 0.127 Uiso 1 1 calc R U . . .
C140 C 0.1575(6) 0.1367(4) 0.2106(2) 0.110(3) Uani 1 1 d D U . . .
H140 H 0.161358 0.136009 0.237788 0.131 Uiso 1 1 calc R U . . .
C141 C 0.1796(5) 0.2021(4) 0.2044(2) 0.107(3) Uani 1 1 d D U . . .
H141 H 0.197746 0.246075 0.226796 0.128 Uiso 1 1 calc R U . . .
C142 C 0.1736(5) 0.1988(4) 0.1648(2) 0.100(2) Uani 1 1 d D U . . .
C143 C 0.1460(5) 0.1352(4) 0.1320(2) 0.099(3) Uani 1 1 d D U . . .
H143 H 0.141552 0.135011 0.104654 0.119 Uiso 1 1 calc R U . . .
C144 C 0.2670(4) 0.3072(4) 0.1583(3) 0.100(2) Uani 1 1 d D U . . .
C145 C 0.1417(4) 0.2745(4) 0.1413(3) 0.092(2) Uani 1 1 d D U . . .
C906 C 0.1636(4) 0.3452(3) 0.1374(2) 0.086(2) Uani 1 1 d D U . . .
C147 C 0.1140(4) 0.3647(4) 0.1286(3) 0.097(2) Uani 1 1 d D U . . .
H147 H 0.066381 0.331522 0.123150 0.116 Uiso 1 1 calc R U . . .
C148 C 0.1344(4) 0.4326(4) 0.1279(3) 0.099(2) Uani 1 1 d D U . . .
H148 H 0.100256 0.445619 0.122263 0.119 Uiso 1 1 calc R U . . .
C149 C 0.2016(4) 0.4803(4) 0.1351(3) 0.094(2) Uani 1 1 d D U . . .
C150 C 0.2228(4) 0.5554(4) 0.1371(3) 0.094(2) Uani 1 1 d D U . . .
C151 C 0.3468(4) 0.5852(4) 0.1509(3) 0.091(2) Uani 1 1 d D U . . .
C152 C 0.3259(4) 0.5109(3) 0.1495(3) 0.089(2) Uani 1 1 d D U . . .
C153 C 0.3744(4) 0.4922(4) 0.1569(3) 0.108(3) Uani 1 1 d D U . . .
H153 H 0.421698 0.525169 0.160571 0.130 Uiso 1 1 calc R U . . .
C154 C 0.3560(4) 0.4242(4) 0.1591(3) 0.099(2) Uani 1 1 d D U . . .
H154 H 0.390667 0.411616 0.164284 0.119 Uiso 1 1 calc R U . . .
C155 C 0.2874(4) 0.3768(4) 0.1538(3) 0.100(2) Uani 1 1 d D U . . .
C156 C 0.2346(3) 0.3943(3) 0.1446(2) 0.0857(19) Uani 1 1 d D U . . .
C157 C 0.2541(3) 0.4623(3) 0.1433(2) 0.088(2) Uani 1 1 d D U . . .
C158 C 0.3366(5) 0.6997(4) 0.1194(2) 0.094(2) Uani 1 1 d D U . . .
H158 H 0.334504 0.666925 0.093800 0.113 Uiso 1 1 calc R U . . .
C159 C 0.3144(5) 0.6755(4) 0.1511(2) 0.096(2) Uani 1 1 d D U . . .
C160 C 0.3157(5) 0.7223(4) 0.1884(2) 0.101(3) Uani 1 1 d D U . . .
H160 H 0.301208 0.706591 0.210680 0.121 Uiso 1 1 calc R U . . .
C161 C 0.3389(5) 0.7928(4) 0.1922(3) 0.102(3) Uani 1 1 d D U . . .
H161 H 0.340251 0.826440 0.217187 0.123 Uiso 1 1 calc R U . . .
C162 C 0.3599(5) 0.8138(4) 0.1594(2) 0.098(2) Uani 1 1 d D U . . .
H162 H 0.374020 0.861791 0.161847 0.118 Uiso 1 1 calc R U . . .
O15 O 0.2140(4) 0.4525(3) 0.38836(17) 0.1049(19) Uani 1 1 d D U . . .
O16 O 0.1015(4) 0.2601(3) 0.26975(18) 0.113(2) Uani 1 1 d D U . . .
O17 O 0.1304(4) 0.6621(3) 0.30222(18) 0.1032(18) Uani 1 1 d D U . . .
O18 O 0.0224(4) 0.4708(3) 0.18245(19) 0.1062(19) Uani 1 1 d D U . . .
N27 N 0.1710(4) 0.2549(4) 0.3913(2) 0.0903(18) Uani 1 1 d D U . . .
N28 N 0.1564(4) 0.3559(3) 0.32833(18) 0.095(2) Uani 1 1 d D U . . .
N29 N 0.0764(3) 0.5654(3) 0.24274(19) 0.0890(18) Uani 1 1 d D U . . .
N30 N -0.0097(3) 0.6475(3) 0.2009(2) 0.0904(19) Uani 1 1 d D U . . .
C163 C 0.2238(4) 0.2439(4) 0.3786(2) 0.091(2) Uani 1 1 d D U . . .
H163 H 0.239511 0.219233 0.390854 0.109 Uiso 1 1 calc R U . . .
C164 C 0.2557(5) 0.2665(5) 0.3489(2) 0.093(2) Uani 1 1 d D U . . .
H164 H 0.291142 0.255399 0.339880 0.112 Uiso 1 1 calc R U . . .
C165 C 0.2360(5) 0.3067(5) 0.3316(2) 0.095(2) Uani 1 1 d D U . . .
H165 H 0.259171 0.326307 0.312282 0.114 Uiso 1 1 calc R U . . .
C166 C 0.1815(5) 0.3153(4) 0.3444(2) 0.093(2) Uani 1 1 d D U . . .
C167 C 0.1492(5) 0.2903(5) 0.3735(3) 0.100(3) Uani 1 1 d D U . . .
H167 H 0.111347 0.297852 0.381386 0.120 Uiso 1 1 calc R U . . .
C168 C 0.1801(5) 0.4286(4) 0.3544(2) 0.094(2) Uani 1 1 d D U . . .
C169 C 0.1183(5) 0.3223(4) 0.2889(2) 0.094(2) Uani 1 1 d D U . . .
C170 C 0.0974(5) 0.3657(4) 0.2721(2) 0.095(2) Uani 1 1 d D U . . .
C171 C 0.0622(5) 0.3375(4) 0.2318(2) 0.102(3) Uani 1 1 d D U . . .
H171 H 0.049327 0.289683 0.215316 0.123 Uiso 1 1 calc R U . . .
C172 C 0.0459(5) 0.3800(4) 0.2155(3) 0.106(3) Uani 1 1 d D U . . .
H172 H 0.020287 0.360013 0.188258 0.127 Uiso 1 1 calc R U . . .
C173 C 0.0660(5) 0.4492(4) 0.2380(2) 0.092(2) Uani 1 1 d D U . . .
C174 C 0.0522(5) 0.4941(4) 0.2179(2) 0.092(2) Uani 1 1 d D U . . .
C175 C 0.1119(5) 0.5988(4) 0.2836(2) 0.091(2) Uani 1 1 d D U . . .
C176 C 0.1267(4) 0.5536(3) 0.3029(2) 0.085(2) Uani 1 1 d D U . . .
C177 C 0.1624(5) 0.5818(4) 0.3418(2) 0.093(2) Uani 1 1 d D U . . .
H177 H 0.176181 0.630118 0.357669 0.111 Uiso 1 1 calc R U . . .
C178 C 0.1791(5) 0.5407(4) 0.3590(2) 0.095(2) Uani 1 1 d D U . . .
H178 H 0.204917 0.561656 0.386217 0.113 Uiso 1 1 calc R U . . .
C179 C 0.1587(5) 0.4703(4) 0.3370(2) 0.094(2) Uani 1 1 d D U . . .
C180 C 0.1206(4) 0.4385(3) 0.2957(2) 0.086(2) Uani 1 1 d D U . . .
C181 C 0.1037(4) 0.4804(3) 0.2790(2) 0.084(2) Uani 1 1 d D U . . .
C182 C 0.0031(4) 0.6095(4) 0.2203(3) 0.094(2) Uani 1 1 d D U . . .
H182 H -0.031612 0.581962 0.232418 0.112 Uiso 1 1 calc R U . . .
C183 C 0.0663(4) 0.6101(4) 0.2230(3) 0.092(2) Uani 1 1 d D U . . .
C184 C 0.1191(4) 0.6523(4) 0.2075(3) 0.091(2) Uani 1 1 d D U . . .
H184 H 0.162746 0.653066 0.209139 0.109 Uiso 1 1 calc R U . . .
C185 C 0.1050(4) 0.6935(4) 0.1893(3) 0.099(2) Uani 1 1 d D U . . .
H185 H 0.139965 0.724334 0.178843 0.118 Uiso 1 1 calc R U . . .
C186 C 0.0414(4) 0.6901(4) 0.1863(3) 0.095(2) Uani 1 1 d D U . . .
H186 H 0.032943 0.718503 0.173543 0.114 Uiso 1 1 calc R U . . .
C201 C 0.7025(6) 0.4920(5) 0.2510(3) 0.159(5) Uani 1 1 d G U . . .
H201 H 0.687272 0.478887 0.222408 0.191 Uiso 1 1 calc R U . . .
C202 C 0.6699(5) 0.5197(5) 0.2794(4) 0.167(5) Uani 1 1 d G U . . .
H202 H 0.632343 0.525494 0.270271 0.201 Uiso 1 1 calc R U . . .
C203 C 0.6922(6) 0.5389(4) 0.3213(4) 0.155(5) Uani 1 1 d G U . . .
H203 H 0.669899 0.557814 0.340708 0.187 Uiso 1 1 calc R U . . .
C204 C 0.7471(6) 0.5304(5) 0.3347(2) 0.165(5) Uani 1 1 d G U . . .
H204 H 0.762384 0.543529 0.363282 0.198 Uiso 1 1 calc R U . . .
C205 C 0.7798(5) 0.5027(5) 0.3063(4) 0.161(5) Uani 1 1 d G U . . .
H205 H 0.817314 0.496921 0.315420 0.193 Uiso 1 1 calc R U . . .
C206 C 0.7575(6) 0.4835(4) 0.2644(3) 0.161(5) Uani 1 1 d G U . . .
H206 H 0.779759 0.464599 0.244983 0.193 Uiso 1 1 calc R U . . .
C207 C -0.0561(4) 0.7945(4) 0.1812(3) 0.122(3) Uani 1 1 d G U . . .
H207 H -0.009173 0.806360 0.188381 0.147 Uiso 1 1 calc R U . . .
C208 C -0.0886(5) 0.7631(4) 0.1401(2) 0.129(3) Uani 1 1 d G U . . .
H208 H -0.063768 0.753366 0.119172 0.154 Uiso 1 1 calc R U . . .
C209 C -0.1573(5) 0.7458(3) 0.1295(2) 0.136(4) Uani 1 1 d G U . . .
H209 H -0.179422 0.724245 0.101450 0.163 Uiso 1 1 calc R U . . .
C210 C -0.1935(4) 0.7599(4) 0.1601(3) 0.144(4) Uani 1 1 d G U . . .
H210 H -0.240480 0.748118 0.152938 0.173 Uiso 1 1 calc R U . . .
C211 C -0.1611(5) 0.7914(4) 0.2012(3) 0.142(4) Uani 1 1 d G U . . .
H211 H -0.185885 0.801112 0.222148 0.170 Uiso 1 1 calc R U . . .
C212 C -0.0924(5) 0.8087(4) 0.2118(2) 0.132(3) Uani 1 1 d G U . . .
H212 H -0.070232 0.830233 0.239870 0.158 Uiso 1 1 calc R U . . .
C213 C 0.6056(10) 0.3651(12) 0.0278(8) 0.164(5) Uiso 0.53(3) 1 d G U P A 1
H213 H 0.648380 0.390486 0.046568 0.197 Uiso 0.53(3) 1 calc R U P A 1
C214 C 0.5465(13) 0.3206(13) 0.0385(8) 0.167(5) Uiso 0.53(3) 1 d G U P A 1
H214 H 0.548919 0.315541 0.064550 0.201 Uiso 0.53(3) 1 calc R U P A 1
C215 C 0.4839(10) 0.2835(12) 0.0109(10) 0.159(6) Uiso 0.53(3) 1 d G U P A 1
H215 H 0.443556 0.253051 0.018250 0.190 Uiso 0.53(3) 1 calc R U P A 1
C216 C 0.4804(10) 0.2909(13) -0.0272(10) 0.164(5) Uiso 0.53(3) 1 d G U P A 1
H216 H 0.437653 0.265506 -0.046032 0.197 Uiso 0.53(3) 1 calc R U P A 1
C217 C 0.5395(12) 0.3354(13) -0.0379(8) 0.164(5) Uiso 0.53(3) 1 d G U P A 1
H217 H 0.537113 0.340450 -0.064014 0.197 Uiso 0.53(3) 1 calc R U P A 1
C218 C 0.6021(10) 0.3725(12) -0.0104(8) 0.159(5) Uiso 0.53(3) 1 d G U P A 1
H218 H 0.642477 0.402941 -0.017715 0.190 Uiso 0.53(3) 1 calc R U P A 1
C313 C 0.5907(12) 0.3724(14) 0.0133(9) 0.165(5) Uiso 0.47(3) 1 d G U P A 2
H313 H 0.629609 0.403027 0.035000 0.198 Uiso 0.47(3) 1 calc R U P A 2
C314 C 0.5935(11) 0.3777(13) -0.0255(10) 0.162(5) Uiso 0.47(3) 1 d G U P A 2
H314 H 0.634269 0.411929 -0.030343 0.195 Uiso 0.47(3) 1 calc R U P A 2
C315 C 0.5366(13) 0.3328(14) -0.0573(9) 0.164(5) Uiso 0.47(3) 1 d G U P A 2
H315 H 0.538443 0.336411 -0.083798 0.197 Uiso 0.47(3) 1 calc R U P A 2
C316 C 0.4769(11) 0.2827(14) -0.0502(10) 0.162(6) Uiso 0.47(3) 1 d G U P A 2
H316 H 0.437955 0.251992 -0.071910 0.195 Uiso 0.47(3) 1 calc R U P A 2
C317 C 0.4741(12) 0.2774(13) -0.0114(11) 0.158(5) Uiso 0.47(3) 1 d G U P A 2
H317 H 0.433293 0.243089 -0.006566 0.190 Uiso 0.47(3) 1 calc R U P A 2
C318 C 0.5310(15) 0.3222(14) 0.0204(9) 0.169(5) Uiso 0.47(3) 1 d G U P A 2
H318 H 0.529119 0.318606 0.046889 0.203 Uiso 0.47(3) 1 calc R U P A 2
C219 C 0.2168(4) 0.1283(4) 0.4646(4) 0.165(5) Uani 1 1 d G U . . .
H219 H 0.263389 0.161727 0.466607 0.198 Uiso 1 1 calc R U . . .
C220 C 0.1710(6) 0.0950(5) 0.4272(3) 0.163(5) Uani 1 1 d G U . . .
H220 H 0.186289 0.105735 0.403667 0.195 Uiso 1 1 calc R U . . .
C221 C 0.1029(5) 0.0461(5) 0.4242(3) 0.148(4) Uani 1 1 d G U . . .
H221 H 0.071610 0.023418 0.398684 0.178 Uiso 1 1 calc R U . . .
C222 C 0.0806(4) 0.0305(4) 0.4587(4) 0.152(4) Uani 1 1 d G U . . .
H222 H 0.034032 -0.002908 0.456641 0.182 Uiso 1 1 calc R U . . .
C223 C 0.1264(6) 0.0638(5) 0.4961(3) 0.164(5) Uani 1 1 d G U . . .
H223 H 0.111131 0.053084 0.519581 0.197 Uiso 1 1 calc R U . . .
C224 C 0.1945(5) 0.1127(5) 0.4990(3) 0.178(5) Uani 1 1 d G U . . .
H224 H 0.225810 0.135401 0.524565 0.213 Uiso 1 1 calc R U . . .
C225 C 0.4802(16) 0.4968(14) -0.0553(10) 0.131(6) Uiso 0.25 1 d G U P B 1
H225 H 0.505307 0.546574 -0.040337 0.157 Uiso 0.25 1 calc R U P B 1
C226 C 0.5047(15) 0.4653(17) -0.0876(11) 0.130(6) Uiso 0.25 1 d G U P B 1
H226 H 0.546463 0.493479 -0.094728 0.156 Uiso 0.25 1 calc R U P B 1
C227 C 0.4680(18) 0.3925(18) -0.1094(10) 0.126(6) Uiso 0.25 1 d G U P B 1
H227 H 0.484700 0.370938 -0.131514 0.151 Uiso 0.25 1 calc R U P B 1
C228 C 0.4069(17) 0.3512(14) -0.0990(10) 0.127(5) Uiso 0.25 1 d G U P B 1
H228 H 0.381780 0.301490 -0.113910 0.152 Uiso 0.25 1 calc R U P B 1
C229 C 0.3824(15) 0.3828(17) -0.0667(11) 0.125(6) Uiso 0.25 1 d G U P B 1
H229 H 0.340622 0.354584 -0.059521 0.150 Uiso 0.25 1 calc R U P B 1
C230 C 0.4191(17) 0.4556(17) -0.0448(9) 0.128(6) Uiso 0.25 1 d G U P B 1
H230 H 0.402385 0.477126 -0.022734 0.154 Uiso 0.25 1 calc R U P B 1
C325 C 0.4477(17) 0.3492(18) -0.1257(9) 0.126(6) Uiso 0.25 1 d G U P C 2
H325 H 0.463581 0.331010 -0.149404 0.151 Uiso 0.25 1 calc R U P C 2
C326 C 0.3868(16) 0.3049(14) -0.1165(9) 0.122(6) Uiso 0.25 1 d G U P C 2
H326 H 0.360946 0.256389 -0.133878 0.147 Uiso 0.25 1 calc R U P C 2
C327 C 0.3636(14) 0.3315(16) -0.0818(10) 0.126(6) Uiso 0.25 1 d G U P C 2
H327 H 0.321923 0.301201 -0.075483 0.151 Uiso 0.25 1 calc R U P C 2
C328 C 0.4014(17) 0.4024(17) -0.0563(9) 0.125(6) Uiso 0.25 1 d G U P C 2
H328 H 0.385533 0.420634 -0.032613 0.150 Uiso 0.25 1 calc R U P C 2
C329 C 0.4623(16) 0.4468(14) -0.0655(10) 0.127(5) Uiso 0.25 1 d G U P C 2
H329 H 0.488167 0.495257 -0.048138 0.152 Uiso 0.25 1 calc R U P C 2
C330 C 0.4855(15) 0.4202(17) -0.1002(11) 0.124(6) Uiso 0.25 1 d G U P C 2
H330 H 0.527192 0.450446 -0.106533 0.149 Uiso 0.25 1 calc R U P C 2
C231 C 0.4078(11) 0.6202(12) 0.4957(7) 0.150(9) Uiso 0.5 1 d G U P D 1
H231 H 0.433715 0.602857 0.478627 0.180 Uiso 0.5 1 calc R U P D 1
C232 C 0.4376(10) 0.6656(12) 0.5362(7) 0.167(10) Uiso 0.5 1 d G U P D 1
H232 H 0.483956 0.679245 0.546804 0.200 Uiso 0.5 1 calc R U P D 1
C233 C 0.3996(14) 0.6909(13) 0.5613(6) 0.223(15) Uiso 0.5 1 d G U P D 1
H233 H 0.420011 0.721909 0.588946 0.267 Uiso 0.5 1 calc R U P D 1
C234 C 0.3318(14) 0.6709(14) 0.5458(8) 0.227(16) Uiso 0.5 1 d G U P D 1
H234 H 0.305825 0.688182 0.562912 0.273 Uiso 0.5 1 calc R U P D 1
C235 C 0.3019(9) 0.6255(13) 0.5053(8) 0.174(11) Uiso 0.5 1 d G U P D 1
H235 H 0.255582 0.611793 0.494735 0.209 Uiso 0.5 1 calc R U P D 1
C236 C 0.3399(11) 0.6001(11) 0.4803(6) 0.161(10) Uiso 0.5 1 d G U P D 1
H236 H 0.319527 0.569129 0.452592 0.193 Uiso 0.5 1 calc R U P D 1
C237 C 0.4515(8) 0.9915(7) 0.0806(8) 0.152(6) Uani 0.5 1 d G U P E 1
H237 H 0.500417 1.013856 0.084163 0.182 Uiso 0.5 1 calc R U P E 1
C238 C 0.4118(12) 0.9682(9) 0.0421(7) 0.154(6) Uani 0.5 1 d G U P E 1
H238 H 0.433477 0.974691 0.019367 0.185 Uiso 0.5 1 calc R U P E 1
C239 C 0.3402(12) 0.9355(10) 0.0368(6) 0.151(7) Uani 0.5 1 d G U P E 1
H239 H 0.313062 0.919559 0.010511 0.181 Uiso 0.5 1 calc R U P E 1
C241 C 0.3085(8) 0.9260(8) 0.0700(8) 0.147(6) Uani 0.5 1 d G U P E 1
H241 H 0.259586 0.903590 0.066452 0.176 Uiso 0.5 1 calc R U P E 1
C242 C 0.3482(10) 0.9492(8) 0.1085(6) 0.145(6) Uani 0.5 1 d G U P E 1
H242 H 0.326526 0.942754 0.131249 0.174 Uiso 0.5 1 calc R U P E 1
C243 C 0.4198(10) 0.9820(7) 0.1138(6) 0.147(6) Uani 0.5 1 d G U P E 1
H243 H 0.446941 0.997887 0.140106 0.176 Uiso 0.5 1 calc R U P E 1
C244 C 0.0326(8) -0.3417(7) -0.0420(6) 0.134(6) Uani 0.5 1 d G U P . .
H244 H -0.011116 -0.378950 -0.042693 0.161 Uiso 0.5 1 calc R U P . .
C245 C 0.0741(11) -0.2912(10) -0.0046(5) 0.160(8) Uani 0.5 1 d G U P . .
H245 H 0.058728 -0.294042 0.020396 0.192 Uiso 0.5 1 calc R U P . .
C246 C 0.1381(10) -0.2367(10) -0.0036(5) 0.180(10) Uani 0.5 1 d G U P . .
H246 H 0.166476 -0.202246 0.021993 0.216 Uiso 0.5 1 calc R U P . .
C247 C 0.1606(8) -0.2326(10) -0.0401(7) 0.176(10) Uani 0.5 1 d G U P . .
H247 H 0.204379 -0.195355 -0.039498 0.211 Uiso 0.5 1 calc R U P . .
C248 C 0.1191(10) -0.2831(10) -0.0776(5) 0.149(7) Uani 0.5 1 d G U P . .
H248 H 0.134536 -0.280262 -0.102587 0.179 Uiso 0.5 1 calc R U P . .
C249 C 0.0551(9) -0.3376(8) -0.0786(5) 0.137(7) Uani 0.5 1 d G U P . .
H249 H 0.026788 -0.372060 -0.104185 0.164 Uiso 0.5 1 calc R U P . .
C251 C 0.6419(11) 1.1691(12) 0.3053(10) 0.200(7) Uani 0.5 1 d G U P F 2
H251 H 0.686047 1.171378 0.308350 0.239 Uiso 0.5 1 calc R U P F 2
C252 C 0.6158(14) 1.1901(11) 0.3400(7) 0.189(7) Uani 0.5 1 d G U P F 2
H252 H 0.642056 1.206704 0.366661 0.227 Uiso 0.5 1 calc R U P F 2
C253 C 0.5512(15) 1.1868(11) 0.3356(8) 0.181(6) Uani 0.5 1 d G U P F 2
H253 H 0.533337 1.201162 0.359226 0.217 Uiso 0.5 1 calc R U P F 2
C254 C 0.5127(11) 1.1625(12) 0.2965(10) 0.186(6) Uani 0.5 1 d G U P F 2
H254 H 0.468609 1.160298 0.293481 0.223 Uiso 0.5 1 calc R U P F 2
C255 C 0.5389(15) 1.1416(13) 0.2619(7) 0.198(7) Uani 0.5 1 d G U P F 2
H255 H 0.512598 1.124970 0.235170 0.238 Uiso 0.5 1 calc R U P F 2
C256 C 0.6035(16) 1.1449(12) 0.2663(8) 0.196(7) Uani 0.5 1 d G U P F 2
H256 H 0.621317 1.130511 0.242603 0.236 Uiso 0.5 1 calc R U P F 2
C300 C 0.9585(7) 1.0108(7) 0.0263(5) 0.148(5) Uani 1 1 d . U . . .
H300 H 0.928302 1.017154 0.044162 0.178 Uiso 1 1 calc R U . . .
C301 C 0.9359(8) 0.9461(7) -0.0082(5) 0.138(4) Uani 1 1 d . U . . .
H301 H 0.890124 0.908873 -0.012968 0.166 Uiso 1 1 calc R U . . .
C302 C 1.0242(8) 1.0626(7) 0.0326(4) 0.130(4) Uani 1 1 d . U . . .
H302 H 1.040676 1.105759 0.055463 0.155 Uiso 1 1 calc R U . . .
C303 C 0.4349(9) 0.9611(8) 0.5039(4) 0.145(4) Uani 1 1 d . U . . .
H303 H 0.389072 0.932535 0.506296 0.174 Uiso 1 1 calc R U . . .
C305 C 0.5386(10) 1.0697(8) 0.5295(4) 0.142(4) Uani 1 1 d . U . . .
H305 H 0.565327 1.116364 0.549090 0.171 Uiso 1 1 calc R U . . .
C304 C 0.4688(9) 1.0248(8) 0.5309(3) 0.133(4) Uani 1 1 d . U . . .
H304 H 0.447220 1.041710 0.551771 0.159 Uiso 1 1 calc R U . . .
Sb1 Sb 0.13241(5) -0.14334(4) 0.13657(3) 0.1221(3) Uani 1 1 d . . . . .
F1 F 0.1389(4) -0.1472(4) 0.0835(2) 0.154(3) Uani 1 1 d . . . . .
F2 F 0.1236(4) -0.1408(3) 0.1893(2) 0.146(2) Uani 1 1 d . . . . .
F3 F 0.0689(4) -0.2402(3) 0.1180(2) 0.134(2) Uani 1 1 d . . . . .
F4 F 0.1951(5) -0.0467(4) 0.1549(3) 0.179(3) Uani 1 1 d . . . . .
F5 F 0.0630(5) -0.1183(5) 0.1346(3) 0.175(3) Uani 1 1 d . . . . .
F6 F 0.2045(4) -0.1670(4) 0.1402(2) 0.148(2) Uani 1 1 d . . . . .
Sb2 Sb 0.7285(3) 0.38891(13) 0.12952(9) 0.1660(15) Uani 0.800(8) 1 d D . P G 1
F7 F 0.6426(6) 0.3154(5) 0.1008(4) 0.214(6) Uani 0.800(8) 1 d D U P G 1
F8 F 0.8116(6) 0.4618(5) 0.1591(4) 0.190(5) Uani 0.800(8) 1 d D U P G 1
F9 F 0.7178(5) 0.3525(5) 0.1707(3) 0.145(3) Uani 0.800(8) 1 d D U P G 1
F10 F 0.7344(7) 0.4293(5) 0.0892(3) 0.171(5) Uani 0.800(8) 1 d D U P G 1
F11 F 0.6882(6) 0.4416(5) 0.1549(3) 0.183(4) Uani 0.800(8) 1 d D U P G 1
F12 F 0.7620(8) 0.3323(7) 0.1003(4) 0.219(6) Uani 0.800(8) 1 d D U P G 1
Sb22 Sb 0.7598(6) 0.3864(6) 0.1346(4) 0.135(3) Uani 0.200(8) 1 d D . P G 2
F127 F 0.7669(16) 0.4243(18) 0.0934(8) 0.132(9) Uiso 0.200(8) 1 d D U P G 2
F131 F 0.7346(19) 0.2991(13) 0.0959(9) 0.210(13) Uiso 0.200(8) 1 d D U P G 2
F132 F 0.7828(19) 0.4747(12) 0.1735(9) 0.184(8) Uiso 0.200(8) 1 d D U P G 2
F128 F 0.7544(16) 0.3496(17) 0.1756(8) 0.140(9) Uiso 0.200(8) 1 d D U P G 2
F130 F 0.6681(10) 0.3657(19) 0.1316(10) 0.165(7) Uiso 0.200(8) 1 d D U P G 2
F129 F 0.8520(10) 0.4112(19) 0.1393(11) 0.202(11) Uiso 0.200(8) 1 d D U P G 2
Sb3 Sb 0.7447(5) 0.8967(3) 0.0864(3) 0.103(3) Uani 0.25 1 d D . P H 1
F13 F 0.7929(12) 0.8809(13) 0.1229(7) 0.147(8) Uani 0.25 1 d D U P H 1
F14 F 0.6947(14) 0.9139(13) 0.0516(7) 0.138(9) Uani 0.25 1 d D U P H 1
F15 F 0.6850(8) 0.8019(7) 0.0659(5) 0.101(4) Uani 0.25 1 d D U P H 1
F16 F 0.8045(13) 0.9924(9) 0.1098(9) 0.229(15) Uani 0.25 1 d D U P H 1
F17 F 0.6874(13) 0.9058(14) 0.1239(7) 0.194(13) Uani 0.25 1 d D U P H 1
F18 F 0.7986(13) 0.8872(14) 0.0484(8) 0.167(11) Uani 0.25 1 d D U P H 1
Sb17 Sb 0.7400(2) 0.8876(2) 0.08313(13) 0.1256(17) Uani 0.5 1 d D . P I 2
F98 F 0.6879(7) 0.8147(6) 0.0360(4) 0.137(4) Uani 0.5 1 d D U P I 2
F100 F 0.6655(7) 0.8629(8) 0.1097(4) 0.132(4) Uani 0.5 1 d D U P I 2
F99 F 0.8154(7) 0.9223(8) 0.0566(5) 0.156(6) Uani 0.5 1 d D U P I 2
F97 F 0.7940(9) 0.9702(8) 0.1322(4) 0.174(6) Uani 0.5 1 d D U P I 2
F102 F 0.7746(6) 0.8419(7) 0.1028(4) 0.120(4) Uani 0.5 1 d D U P I 2
F101 F 0.7118(9) 0.9474(8) 0.0683(5) 0.156(6) Uani 0.5 1 d D U P I 2
Sb4 Sb 0.14115(16) 0.43192(15) 0.54530(12) 0.1243(7) Uani 0.781(9) 1 d D U P J
1
F19 F 0.1408(7) 0.3906(8) 0.4898(3) 0.185(4) Uani 0.781(9) 1 d D U P J 1
F20 F 0.1446(7) 0.4738(7) 0.6005(3) 0.185(4) Uani 0.781(9) 1 d D U P J 1
F21 F 0.2169(6) 0.4195(8) 0.5598(4) 0.177(5) Uani 0.781(9) 1 d D U P J 1
F22 F 0.0659(7) 0.4443(8) 0.5326(5) 0.179(4) Uani 0.781(9) 1 d D U P J 1
F23 F 0.2062(7) 0.5235(6) 0.5494(5) 0.208(5) Uani 0.781(9) 1 d D U P J 1
F24 F 0.0814(6) 0.3460(6) 0.5503(4) 0.181(4) Uani 0.781(9) 1 d D U P J 1
Sb4' Sb 0.1308(9) 0.4350(9) 0.5434(6) 0.177(4) Uani 0.219(9) 1 d D U P J 2
F19' F 0.0856(17) 0.3391(11) 0.5103(11) 0.185(6) Uiso 0.219(9) 1 d D U P J 2
F20' F 0.1771(18) 0.5291(12) 0.5754(10) 0.185(7) Uiso 0.219(9) 1 d D U P J 2
F21' F 0.1036(19) 0.411(2) 0.5886(9) 0.189(7) Uiso 0.219(9) 1 d D U P J 2
F22' F 0.1588(18) 0.457(2) 0.4975(8) 0.183(6) Uiso 0.219(9) 1 d D U P J 2
F23' F 0.2098(15) 0.427(2) 0.5530(12) 0.173(7) Uiso 0.219(9) 1 d D U P J 2
F24' F 0.0521(15) 0.441(2) 0.5329(13) 0.186(8) Uiso 0.219(9) 1 d D U P J 2
Sb5 Sb -0.2337(6) 0.5716(5) -0.0144(4) 0.125(2) Uani 0.366(11) 1 d D U P K 1
F25 F -0.1880(13) 0.6464(10) 0.0333(5) 0.168(7) Uani 0.366(11) 1 d D U P K 1
F26 F -0.2802(13) 0.4870(12) -0.0615(6) 0.137(7) Uani 0.366(11) 1 d D U P K 1
F27 F -0.2230(15) 0.6286(13) -0.0446(8) 0.133(7) Uani 0.366(11) 1 d D U P K 1
F28 F -0.2421(13) 0.5095(11) 0.0145(7) 0.166(9) Uani 0.366(11) 1 d D U P K 1
F29 F -0.1533(10) 0.5678(14) -0.0251(8) 0.199(10) Uani 0.366(11) 1 d D U P K 1
F30 F -0.3166(10) 0.5651(11) -0.0047(7) 0.165(6) Uani 0.366(11) 1 d D U P K 1
Sb5' Sb -0.2497(4) 0.5723(3) -0.0149(2) 0.1339(15) Uani 0.634(11) 1 d D U P K 2
F25' F -0.2386(7) 0.6577(6) 0.0253(3) 0.148(4) Uani 0.634(11) 1 d D U P K 2
F26' F -0.2560(8) 0.4896(8) -0.0539(4) 0.142(5) Uani 0.634(11) 1 d D U P K 2
F27' F -0.2162(9) 0.6233(9) -0.0514(5) 0.135(5) Uani 0.634(11) 1 d D U P K 2
F28' F -0.2747(8) 0.5289(7) 0.0237(4) 0.162(5) Uani 0.634(11) 1 d D U P K 2
F29' F -0.1559(6) 0.6020(8) 0.0051(4) 0.164(4) Uani 0.634(11) 1 d D U P K 2
F30' F -0.3394(6) 0.5511(6) -0.0326(4) 0.154(4) Uani 0.634(11) 1 d D U P K 2
Sb6 Sb 0.35049(5) 1.13745(4) 0.36968(3) 0.1230(3) Uani 1 1 d . . . . .
F31 F 0.3431(4) 1.2146(4) 0.4041(2) 0.145(2) Uani 1 1 d . . . . .
F32 F 0.3587(6) 1.0593(4) 0.3352(4) 0.199(4) Uani 1 1 d . . . . .
F33 F 0.3831(5) 1.1862(4) 0.3335(2) 0.158(3) Uani 1 1 d . . . . .
F34 F 0.3155(5) 1.0867(6) 0.4042(4) 0.202(4) Uani 1 1 d . . . . .
F35 F 0.4401(5) 1.1751(5) 0.3970(3) 0.166(3) Uani 1 1 d . . . . .
F36 F 0.2596(4) 1.1028(5) 0.3430(3) 0.175(3) Uani 1 1 d . . . . .
Sb7 Sb 0.60546(8) 0.66738(8) 0.39830(5) 0.1100(6) Uani 0.741(5) 1 d D U P L 1
F37 F 0.6641(5) 0.6345(5) 0.4118(3) 0.139(3) Uani 0.741(5) 1 d D U P L 1
F38 F 0.5443(5) 0.7001(5) 0.3868(2) 0.123(3) Uani 0.741(5) 1 d D U P L 1
F39 F 0.5533(6) 0.5791(5) 0.3568(3) 0.159(4) Uani 0.741(5) 1 d D U P L 1
F40 F 0.5517(5) 0.6344(6) 0.4355(3) 0.162(3) Uani 0.741(5) 1 d D U P L 1
F41 F 0.6616(6) 0.7534(6) 0.4403(3) 0.170(3) Uani 0.741(5) 1 d D U P L 1
F42 F 0.6598(6) 0.6966(7) 0.3628(4) 0.157(4) Uani 0.741(5) 1 d D U P L 1
Sb19 Sb 0.6326(4) 0.6880(3) 0.3813(2) 0.151(2) Uani 0.259(5) 1 d D U P L 2
F113 F 0.6603(13) 0.7004(13) 0.3340(6) 0.171(6) Uiso 0.259(5) 1 d D U P L 2
F111 F 0.5597(10) 0.7038(14) 0.3710(7) 0.135(6) Uiso 0.259(5) 1 d D U P L 2
F112 F 0.7021(11) 0.6682(13) 0.3933(7) 0.155(4) Uiso 0.259(5) 1 d D U P L 2
F109 F 0.6852(11) 0.7822(8) 0.4108(7) 0.165(5) Uiso 0.259(5) 1 d D U P L 2
F110 F 0.5775(12) 0.5916(8) 0.3519(8) 0.142(6) Uiso 0.259(5) 1 d D U P L 2
F114 F 0.6034(13) 0.6754(14) 0.4300(6) 0.161(4) Uiso 0.259(5) 1 d D U P L 2
Sb8 Sb 0.22275(15) 0.97496(16) 0.56377(9) 0.1098(8) Uani 0.4 1 d D U P M 1
F43 F 0.2919(7) 0.9477(9) 0.5561(5) 0.127(3) Uani 0.4 1 d D U P M 1
F44 F 0.1513(7) 0.9980(8) 0.5709(4) 0.127(3) Uani 0.4 1 d D U P M 1
F45 F 0.2828(7) 1.0628(7) 0.5611(4) 0.138(4) Uani 0.4 1 d D U P M 1
F46 F 0.1639(7) 0.8877(7) 0.5682(4) 0.127(3) Uani 0.4 1 d D U P M 1
F47 F 0.1903(8) 0.9402(8) 0.5082(4) 0.119(3) Uani 0.4 1 d D U P M 1
F48 F 0.2526(8) 1.0104(8) 0.6208(3) 0.125(3) Uani 0.4 1 d D U P M 1
Sb20 Sb 0.2200(4) 0.9140(4) 0.5526(2) 0.1133(15) Uani 0.15 1 d D U P N 2
F116 F 0.2075(16) 0.914(2) 0.5011(7) 0.116(3) Uiso 0.15 1 d D U P N 2
F117 F 0.2012(19) 0.9916(14) 0.5640(10) 0.116(2) Uiso 0.15 1 d D U P N 2
F119 F 0.3065(11) 0.9882(14) 0.5559(9) 0.117(3) Uiso 0.15 1 d D U P N 2
F115 F 0.2484(15) 0.9645(18) 0.6110(6) 0.115(3) Uiso 0.15 1 d D U P N 2
F120 F 0.1364(12) 0.8410(14) 0.5546(10) 0.125(4) Uiso 0.15 1 d D U P N 2
F118 F 0.2764(15) 0.8709(16) 0.5501(10) 0.127(4) Uiso 0.15 1 d D U P N 2
Sb24 Sb 0.2233(3) 0.9459(3) 0.5596(2) 0.0999(13) Uani 0.2 1 d D U P O 3
F139 F 0.1986(12) 0.9944(11) 0.6030(6) 0.123(3) Uiso 0.2 1 d D U P O 3
F140 F 0.2429(12) 0.8949(11) 0.5127(5) 0.128(3) Uiso 0.2 1 d D U P O 3
F143 F 0.1351(8) 0.8678(10) 0.5479(7) 0.125(3) Uiso 0.2 1 d D U P O 3
F141 F 0.2540(11) 0.9096(12) 0.5908(6) 0.124(3) Uiso 0.2 1 d D U P O 3
F142 F 0.1870(11) 0.9777(12) 0.5253(6) 0.120(3) Uiso 0.2 1 d D U P O 3
F144 F 0.3079(8) 1.0215(10) 0.5685(7) 0.122(3) Uiso 0.2 1 d D U P O 3
Sb9 Sb 0.0231(2) 0.6421(2) 0.60188(14) 0.1542(11) Uani 0.3 1 d D U P P 1
F49 F 0.0993(10) 0.7231(10) 0.6313(7) 0.163(3) Uiso 0.3 1 d D U P P 1
F50 F -0.0581(10) 0.5665(11) 0.5827(8) 0.175(4) Uiso 0.3 1 d D U P P 1
F51 F 0.0607(12) 0.6234(13) 0.5590(6) 0.180(4) Uiso 0.3 1 d D U P P 1
F52 F -0.0174(11) 0.6653(12) 0.6436(6) 0.162(4) Uiso 0.3 1 d D U P P 1
F53 F 0.0447(13) 0.5962(12) 0.6281(7) 0.166(4) Uiso 0.3 1 d D U P P 1
F54 F -0.0114(13) 0.6869(12) 0.5808(7) 0.168(5) Uiso 0.3 1 d D U P P 1
Sb23 Sb 0.0276(7) 0.6504(7) 0.6278(4) 0.149(2) Uani 0.1 1 d D U P Q 3
F135 F 0.032(3) 0.7295(18) 0.6667(12) 0.171(5) Uiso 0.1 1 d D U P Q 3
F133 F -0.0658(11) 0.613(3) 0.6128(15) 0.167(4) Uiso 0.1 1 d D U P Q 3
F137 F 0.016(3) 0.607(3) 0.6660(13) 0.170(5) Uiso 0.1 1 d D U P Q 3
F134 F 0.1219(11) 0.688(3) 0.6419(15) 0.172(5) Uiso 0.1 1 d D U P Q 3
F138 F 0.041(3) 0.693(3) 0.5884(12) 0.169(4) Uiso 0.1 1 d D U P Q 3
F136 F 0.024(3) 0.5707(18) 0.5885(13) 0.171(4) Uiso 0.1 1 d D U P Q 3
Sb10 Sb -0.0931(4) 0.8915(5) 0.3462(3) 0.1288(17) Uani 0.25 1 d D U P R 1
F55 F -0.1580(11) 0.8435(11) 0.3756(7) 0.128(3) Uiso 0.25 1 d D U P R 1
F56 F -0.1335(12) 0.8092(10) 0.2999(6) 0.123(3) Uiso 0.25 1 d D U P R 1
F57 F -0.0587(12) 0.9727(10) 0.3963(6) 0.136(3) Uiso 0.25 1 d D U P R 1
F58 F -0.0280(12) 0.8685(14) 0.3638(8) 0.131(4) Uiso 0.25 1 d D U P R 1
F59 F -0.1581(10) 0.9165(12) 0.3312(7) 0.127(3) Uiso 0.25 1 d D U P R 1
F60 F -0.0307(11) 0.9451(12) 0.3210(7) 0.144(4) Uiso 0.25 1 d D U P R 1
Sb18 Sb -0.1191(4) 0.8703(3) 0.35718(17) 0.1168(14) Uani 0.2 1 d D U P S 2
F103 F -0.1543(14) 0.7811(10) 0.3587(8) 0.131(4) Uiso 0.2 1 d D U P S 2
F107 F -0.1974(12) 0.8687(15) 0.3368(8) 0.128(3) Uiso 0.2 1 d D U P S 2
F104 F -0.0621(13) 0.9639(11) 0.3540(9) 0.131(3) Uiso 0.2 1 d D U P S 2
F106 F -0.1062(15) 0.9135(14) 0.4121(5) 0.137(4) Uiso 0.2 1 d D U P S 2
F105 F -0.1007(16) 0.8345(14) 0.3032(6) 0.129(3) Uiso 0.2 1 d D U P S 2
F108 F -0.0305(12) 0.8771(16) 0.3700(9) 0.131(3) Uiso 0.2 1 d D U P S 2
Sb21 Sb -0.1181(4) 0.8932(4) 0.3488(2) 0.1300(16) Uani 0.25 1 d D U P T 3
F121 F -0.0388(11) 0.8978(14) 0.3284(8) 0.138(3) Uiso 0.25 1 d D U P T 3
F124 F -0.1270(13) 0.9310(12) 0.3091(7) 0.140(4) Uiso 0.25 1 d D U P T 3
F125 F -0.0715(12) 0.9889(8) 0.3829(7) 0.137(3) Uiso 0.25 1 d D U P T 3
F123 F -0.1082(13) 0.8568(12) 0.3879(6) 0.138(3) Uiso 0.25 1 d D U P T 3
F122 F -0.2050(9) 0.8821(14) 0.3538(8) 0.142(4) Uiso 0.25 1 d D U P T 3
F126 F -0.1632(12) 0.8068(12) 0.3054(7) 0.131(3) Uiso 0.25 1 d D U P T 3
Sb25 Sb -0.0767(7) 0.9031(5) 0.3414(4) 0.239(8) Uani 0.2 1 d D . P U 4
F145 F -0.0925(15) 0.9361(15) 0.3010(7) 0.146(8) Uiso 0.2 1 d D U P U 4
F147 F -0.1582(10) 0.8937(14) 0.3560(8) 0.122(7) Uiso 0.2 1 d D U P U 4
F146 F -0.0621(15) 0.8638(14) 0.3769(8) 0.140(7) Uiso 0.2 1 d D U P U 4
F149 F -0.1241(16) 0.8106(10) 0.3010(8) 0.153(9) Uiso 0.2 1 d D U P U 4
F148 F 0.0043(12) 0.9103(16) 0.3230(9) 0.180(10) Uiso 0.2 1 d D U P U 4
F150 F -0.0300(13) 0.9933(9) 0.3777(7) 0.136(8) Uiso 0.2 1 d D U P U 4
Sb11 Sb 0.6764(6) 0.1226(6) 0.1116(3) 0.125(3) Uani 0.2 1 d D U P V 1
F61 F 0.6711(17) 0.2042(12) 0.1153(10) 0.168(10) Uiso 0.2 1 d D U P V 1
F62 F 0.6872(18) 0.1474(18) 0.1674(6) 0.192(11) Uiso 0.2 1 d D U P V 1
F63 F 0.6677(17) 0.0998(17) 0.0549(6) 0.168(9) Uiso 0.2 1 d D U P V 1
F64 F 0.5825(9) 0.0720(16) 0.1051(11) 0.197(10) Uiso 0.2 1 d D U P V 1
F65 F 0.7719(9) 0.1730(15) 0.1163(10) 0.168(11) Uiso 0.2 1 d D U P V 1
F66 F 0.6848(17) 0.0426(12) 0.1060(10) 0.174(10) Uiso 0.2 1 d D U P V 1
Sb14 Sb 0.6754(3) 0.1181(2) 0.08705(17) 0.1322(15) Uani 0.25 1 d D U P W 2
F83 F 0.5976(10) 0.0641(13) 0.0464(6) 0.150(8) Uiso 0.25 1 d D U P W 2
F84 F 0.7484(12) 0.1786(15) 0.1303(7) 0.177(9) Uiso 0.25 1 d D U P W 2
F81 F 0.7026(13) 0.1832(12) 0.0621(8) 0.160(8) Uiso 0.25 1 d D U P W 2
F82 F 0.6394(15) 0.0509(13) 0.1130(8) 0.172(8) Uiso 0.25 1 d D U P W 2
F80 F 0.6253(14) 0.1603(15) 0.1155(8) 0.151(9) Uiso 0.25 1 d D U P W 2
F79 F 0.7204(14) 0.0719(15) 0.0588(9) 0.200(11) Uiso 0.25 1 d D U P W 2
Sb16 Sb 0.6692(4) 0.1231(3) 0.12525(15) 0.1102(13) Uani 0.35 1 d D U P X 3
F91 F 0.7315(10) 0.1942(10) 0.1700(6) 0.167(7) Uiso 0.35 1 d D U P X 3
F93 F 0.5987(10) 0.0916(13) 0.1533(7) 0.199(8) Uiso 0.35 1 d D U P X 3
F94 F 0.7364(11) 0.1541(12) 0.0937(7) 0.176(7) Uiso 0.35 1 d D U P X 3
F92 F 0.6143(11) 0.0539(10) 0.0754(5) 0.162(6) Uiso 0.35 1 d D U P X 3
F95 F 0.6966(12) 0.0608(11) 0.1328(7) 0.187(9) Uiso 0.35 1 d D U P X 3
F96 F 0.6355(9) 0.1835(9) 0.1185(6) 0.114(5) Uiso 0.35 1 d D U P X 3
Sb12 Sb 0.4826(2) 1.07865(14) 0.23912(9) 0.1187(10) Uani 0.25 1 d D . P Y 1
F67 F 0.4078(7) 1.0513(8) 0.2156(4) 0.069(4) Uiso 0.25 1 d D U P Y 1
F68 F 0.4414(14) 1.0682(17) 0.2808(8) 0.172(9) Uiso 0.25 1 d D U P Y 1
F69 F 0.530(2) 1.086(3) 0.2002(11) 0.37(4) Uiso 0.25 1 d D . P Y 1
F70 F 0.5188(16) 1.1691(12) 0.2618(10) 0.178(8) Uiso 0.25 1 d D U P Y 1
F71 F 0.458(2) 0.9867(14) 0.2235(16) 0.27(3) Uiso 0.25 1 d D U P Y 1
F72 F 0.5522(14) 1.0810(17) 0.2686(9) 0.174(8) Uiso 0.25 1 d D U P Y 1
Sb15 Sb 0.3445(4) 0.9297(4) 0.0278(3) 0.150(3) Uani 0.15 1 d D . P Z 4
F87 F 0.3039(19) 0.948(2) -0.0120(11) 0.165(17) Uiso 0.15 1 d D U P Z 4
F85 F 0.4299(13) 0.949(2) 0.0148(11) 0.162(17) Uiso 0.15 1 d D U P Z 4
F88 F 0.3631(14) 0.9571(15) 0.0861(5) 0.081(7) Uiso 0.15 1 d D U P Z 4
F86 F 0.2615(13) 0.913(2) 0.0429(11) 0.20(2) Uiso 0.15 1 d D U P Z 4
F90 F 0.299(2) 0.8319(11) 0.0115(13) 0.29(3) Uiso 0.15 1 d D U P Z 4
F89 F 0.356(2) 1.0221(14) 0.0524(11) 0.23(3) Uiso 0.15 1 d D U P Z 4
Sb13 Sb 0.2533(4) 0.7155(4) 0.4897(2) 0.148(2) Uani 0.15 1 d D . P A 3
F77 F 0.1981(17) 0.685(2) 0.4398(8) 0.160(17) Uiso 0.15 1 d D . P A 3
F74 F 0.2957(19) 0.6627(18) 0.4656(10) 0.136(13) Uiso 0.15 1 d D U P A 3
F76 F 0.3182(15) 0.7961(13) 0.4827(11) 0.136(13) Uiso 0.15 1 d D . P A 3
F75 F 0.1865(17) 0.6358(16) 0.4977(13) 0.21(3) Uiso 0.15 1 d D . P A 3
F73 F 0.207(2) 0.766(2) 0.5151(13) 0.20(2) Uiso 0.15 1 d D . P A 3
F78 F 0.303(2) 0.739(3) 0.5406(9) 0.33(5) Uiso 0.15 1 d D U P A 3
N1S N 0.2010(6) 0.2201(6) 0.0615(3) 0.127(3) Uani 1 1 d . U . . .
C1S C 0.2529(8) 0.2530(6) 0.0549(3) 0.113(3) Uani 1 1 d . U . . .
C2S C 0.3213(8) 0.2969(9) 0.0490(5) 0.157(5) Uani 1 1 d . U . . .
H2S1 H 0.337198 0.346680 0.066254 0.235 Uiso 1 1 calc R U . . .
H2S2 H 0.319498 0.292703 0.019996 0.235 Uiso 1 1 calc R U . . .
H2S3 H 0.353286 0.280871 0.056615 0.235 Uiso 1 1 calc R U . . .
N2S N 0.5186(7) 0.8404(6) 0.3828(3) 0.135(3) Uani 1 1 d . U . . .
C3S C 0.5617(9) 0.8365(7) 0.3653(5) 0.132(4) Uani 1 1 d . U . . .
C4S C 0.6101(9) 0.8276(8) 0.3418(5) 0.163(5) Uani 1 1 d . U . . .
H4S1 H 0.600708 0.777819 0.333212 0.245 Uiso 1 1 calc R U . . .
H4S2 H 0.656629 0.858556 0.358489 0.245 Uiso 1 1 calc R U . . .
H4S3 H 0.606639 0.840145 0.317480 0.245 Uiso 1 1 calc R U . . .
N3S N 0.1102(8) -0.0353(8) 0.2844(5) 0.078(4) Uiso 0.542(16) 1 d D U P B 1
C5S C 0.1291(13) -0.0707(12) 0.2931(8) 0.134(6) Uiso 0.542(16) 1 d D U P B 1
C6S C 0.1624(14) -0.1124(14) 0.2940(9) 0.157(9) Uiso 0.542(16) 1 d D U P B 1
N3A N 0.0979(10) -0.0472(10) 0.2933(6) 0.091(6) Uiso 0.458(16) 1 d D U P B 2
C5A C 0.1027(16) -0.0082(15) 0.2765(9) 0.137(7) Uiso 0.458(16) 1 d D U P B 2
C6A C 0.134(2) 0.0476(18) 0.2599(12) 0.186(12) Uiso 0.458(16) 1 d D U P B 2
N4S N 0.024(2) 0.564(2) 0.6606(14) 0.139(11) Uiso 0.25 1 d D U P C 2
C7S C 0.014(2) 0.505(2) 0.6506(13) 0.114(7) Uiso 0.25 1 d D U P C 2
C8S C 0.012(3) 0.437(2) 0.6474(16) 0.109(8) Uiso 0.25 1 d D U P C 2
C8A C 0.043(2) 0.464(2) 0.7030(11) 0.103(8) Uiso 0.25 1 d D U P D 3
C7A C 0.019(3) 0.447(3) 0.6599(11) 0.111(7) Uiso 0.25 1 d D U P D 3
N4A N -0.0070(19) 0.4201(19) 0.6250(10) 0.106(7) Uiso 0.25 1 d D U P D 3
N4B N 0.038(2) 0.4628(19) 0.6843(12) 0.107(7) Uiso 0.25 1 d D U P E 4
C7B C 0.071(2) 0.503(3) 0.7164(12) 0.119(8) Uiso 0.25 1 d D U P E 4
C8B C 0.095(3) 0.556(3) 0.7582(13) 0.128(10) Uiso 0.25 1 d D U P E 4
N4C N 0.097(2) 0.5297(18) 0.7499(11) 0.117(8) Uiso 0.25 1 d D U P F 5
C7C C 0.112(2) 0.5807(17) 0.7792(11) 0.103(9) Uiso 0.25 1 d D U P F 5
C8C C 0.134(2) 0.6511(17) 0.8097(11) 0.105(10) Uiso 0.25 1 d D U P F 5
N6S N 0.3492(18) 1.1073(18) 0.2076(11) 0.112(9) Uiso 0.25 1 d D U P G 2
C11S C 0.315(2) 1.062(2) 0.2197(14) 0.124(11) Uiso 0.25 1 d D U P G 2
C12S C 0.285(3) 1.010(2) 0.2396(16) 0.139(12) Uiso 0.25 1 d D U P G 2
N6A N 0.433(2) 0.9782(19) 0.2191(12) 0.108(10) Uiso 0.25 1 d D U P H 3
C11A C 0.384(2) 0.964(3) 0.2358(15) 0.131(11) Uiso 0.25 1 d D U P H 3
C12A C 0.322(2) 0.973(3) 0.2412(18) 0.151(13) Uiso 0.25 1 d D U P H 3
N5S N 0.596(3) 0.699(3) 0.2165(17) 0.169(11) Uiso 0.25 1 d D U P I 1
C9S C 0.646(3) 0.751(3) 0.2350(18) 0.158(8) Uiso 0.25 1 d D U P I 1
C10S C 0.699(3) 0.825(3) 0.2462(19) 0.157(10) Uiso 0.25 1 d D U P I 1
N5A N 0.755(3) 1.006(3) 0.2108(16) 0.165(11) Uiso 0.25 1 d D U P J 2
C9A C 0.758(3) 1.054(3) 0.202(2) 0.157(11) Uiso 0.25 1 d D U P J 2
C10A C 0.741(3) 1.110(3) 0.1999(19) 0.157(12) Uiso 0.25 1 d D U P J 2
N5B N 0.758(2) 1.111(2) 0.2769(13) 0.138(11) Uiso 0.25 1 d D U P K 3
C9B C 0.761(3) 1.093(3) 0.2423(13) 0.147(10) Uiso 0.25 1 d D U P K 3
C10B C 0.784(4) 1.078(4) 0.2026(15) 0.164(12) Uiso 0.25 1 d D U P K 3
B1A B 0.2577(8) 0.5703(8) 0.2453(4) 0.085(5) Uiso 0.298(3) 1 d D U P L 1
F1A F 0.2657(8) 0.5918(9) 0.2869(4) 0.098(4) Uiso 0.298(3) 1 d D U P L 1
F3A F 0.3178(9) 0.6055(11) 0.2339(6) 0.108(6) Uiso 0.298(3) 1 d D U P L 1
F2A F 0.2356(10) 0.4991(8) 0.2309(6) 0.121(5) Uiso 0.298(3) 1 d D U P L 1
F4A F 0.2103(9) 0.5849(10) 0.2303(5) 0.100(5) Uiso 0.298(3) 1 d D U P L 1
B1B B 0.2599(8) 0.4330(9) 0.2518(5) 0.116(7) Uiso 0.456(3) 1 d D U P M 2
F2B F 0.2679(8) 0.4457(9) 0.2929(4) 0.159(6) Uiso 0.456(3) 1 d D U P M 2
F3B F 0.2164(10) 0.3624(9) 0.2344(6) 0.206(8) Uiso 0.456(3) 1 d D U P M 2
F1B F 0.2299(10) 0.4663(12) 0.2384(6) 0.197(7) Uiso 0.456(3) 1 d D U P M 2
F4B F 0.3210(7) 0.4493(8) 0.2396(4) 0.141(5) Uiso 0.456(3) 1 d D U P M 2
B1C B 0.2561(9) 0.5679(10) 0.2451(5) 0.088(5) Uiso 0.246(3) 1 d D U P N 3
F1C F 0.2579(12) 0.6271(10) 0.2729(7) 0.123(6) Uiso 0.246(3) 1 d D U P N 3
F3C F 0.2583(12) 0.5257(12) 0.2658(7) 0.130(6) Uiso 0.246(3) 1 d D U P N 3
F2C F 0.1974(9) 0.5327(11) 0.2161(5) 0.103(5) Uiso 0.246(3) 1 d D U P N 3
F4C F 0.3130(10) 0.5856(14) 0.2277(7) 0.110(7) Uiso 0.246(3) 1 d D U P N 3
O1W O 0.2656(6) 0.4050(7) 0.2589(4) 0.116(3) Uiso 0.6 1 d . U P O 1
O2W O 0.2501(10) 0.5998(10) 0.2401(6) 0.110(5) Uiso 0.4 1 d . U P P 2
C307 C 0.662(3) 0.770(2) 0.2450(13) 0.159(8) Uiso 0.25 1 d G U P Q 2
H307 H 0.645211 0.737304 0.258988 0.190 Uiso 0.25 1 calc R U P Q 2
C308 C 0.636(2) 0.7486(18) 0.2034(13) 0.158(8) Uiso 0.25 1 d G U P Q 2
H308 H 0.601737 0.700958 0.188944 0.190 Uiso 0.25 1 calc R U P Q 2
C309 C 0.661(2) 0.797(2) 0.1829(10) 0.158(10) Uiso 0.25 1 d G U P Q 2
H309 H 0.643033 0.781972 0.154452 0.190 Uiso 0.25 1 calc R U P Q 2
C310 C 0.711(2) 0.866(2) 0.2040(13) 0.160(10) Uiso 0.25 1 d G U P Q 2
H310 H 0.727802 0.899332 0.190004 0.192 Uiso 0.25 1 calc R U P Q 2
C311 C 0.7369(19) 0.8880(18) 0.2456(13) 0.161(10) Uiso 0.25 1 d G U P Q 2
H311 H 0.771277 0.935679 0.260049 0.193 Uiso 0.25 1 calc R U P Q 2
C312 C 0.712(2) 0.840(2) 0.2661(10) 0.159(9) Uiso 0.25 1 d G U P Q 2
H312 H 0.729982 0.854666 0.294541 0.191 Uiso 0.25 1 calc R U 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 0.0032 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 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0168 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.0617 0.9685 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.6168 1.4867 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
N2 Pd1 N3 81.2(4) . .
N2 Pd1 N19 178.3(3) . .
N3 Pd1 N19 97.7(3) . .
N2 Pd1 N1 79.6(4) . .
N3 Pd1 N1 160.8(3) . .
N19 Pd1 N1 101.5(3) . .
N5 Pd2 N4 79.2(3) . .
N5 Pd2 N6 80.8(3) . .
N4 Pd2 N6 160.0(3) . .
N5 Pd2 N23 178.5(3) . .
N4 Pd2 N23 102.0(3) . .
N6 Pd2 N23 98.0(3) . .
N8 Pd3 N27 177.6(3) . .
N8 Pd3 N9 80.6(3) . .
N27 Pd3 N9 97.0(3) . .
N8 Pd3 N7 79.8(3) . .
N27 Pd3 N7 102.7(3) . .
N9 Pd3 N7 160.3(3) . .
N11 Pd4 N10 80.0(3) . .
N11 Pd4 N22 177.7(3) . .
N10 Pd4 N22 102.2(3) . .
N11 Pd4 N12 80.4(3) . .
N10 Pd4 N12 160.4(3) . .
N22 Pd4 N12 97.4(3) . .
N17 Pd5 N26 178.6(3) . .
N17 Pd5 N16 80.0(3) . .
N26 Pd5 N16 101.0(3) . .
N17 Pd5 N18 80.1(3) . .
N26 Pd5 N18 99.0(3) . .
N16 Pd5 N18 160.0(3) . .
N14 Pd6 N13 80.1(3) . .
N14 Pd6 N15 79.9(3) . .
N13 Pd6 N15 159.9(3) . .
N14 Pd6 N30 176.7(3) . .
N13 Pd6 N30 102.5(3) . .
N15 Pd6 N30 97.5(3) . .
C14 O1 C11 119.0(6) . .
C30 O2 C33 117.2(6) . .
C49 O3 C52 119.0(7) . .
C1 N1 C55 121.2(9) . .
C1 N1 Pd1 111.9(7) . .
C55 N1 Pd1 126.8(6) . .
C6 N2 C2 121.0(8) . .
C6 N2 Pd1 118.5(6) . .
C2 N2 Pd1 120.2(7) . .
C7 N3 C8 120.2(9) . .
C7 N3 Pd1 111.3(7) . .
C8 N3 Pd1 127.9(6) . .
C20 N4 C17 119.3(8) . .
C20 N4 Pd2 114.8(7) . .
C17 N4 Pd2 125.5(5) . .
C21 N5 C25 118.6(3) . .
C21 N5 Pd2 121.5(4) . .
C25 N5 Pd2 119.9(4) . .
C26 N6 C27 119.4(8) . .
C26 N6 Pd2 112.7(6) . .
C27 N6 Pd2 127.3(5) . .
C39 N7 C36 121.7(8) . .
C39 N7 Pd3 113.0(6) . .
C36 N7 Pd3 125.1(6) . .
C40 N8 C44 119.4(3) . .
C40 N8 Pd3 120.9(4) . .
C44 N8 Pd3 119.7(4) . .
C45 N9 C46 123.2(7) . .
C45 N9 Pd3 110.9(6) . .
C46 N9 Pd3 125.8(5) . .
N1 C1 C2 116.9(10) . .
N1 C1 H1 121.5 . .
C2 C1 H1 121.5 . .
N2 C2 C3 121.0(9) . .
N2 C2 C1 111.0(8) . .
C3 C2 C1 127.4(10) . .
C4 C3 C2 116.8(10) . .
C4 C3 H3 121.6 . .
C2 C3 H3 121.6 . .
C3 C4 C5 121.4(11) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C4 C5 C6 116.8(10) . .
C4 C5 H5 121.6 . .
C6 C5 H5 121.6 . .
N2 C6 C5 121.0(9) . .
N2 C6 C7 111.2(8) . .
C5 C6 C7 127.8(10) . .
N3 C7 C6 117.3(10) . .
N3 C7 H7 121.3 . .
C6 C7 H7 121.3 . .
C9 C8 C13 120.0 . .
C9 C8 N3 121.2(5) . .
C13 C8 N3 118.7(5) . .
C10 C9 C8 120.0 . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C11 120.0 . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 120.0 . .
C12 C11 O1 119.4(5) . .
C10 C11 O1 120.6(5) . .
C11 C12 C13 120.0 . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C8 120.0 . .
C12 C13 H13 120.0 . .
C8 C13 H13 120.0 . .
O1 C14 C15 116.8(5) . .
O1 C14 C19 123.0(5) . .
C15 C14 C19 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C17 C16 C15 120.0 . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 120.0 . .
C16 C17 N4 121.9(5) . .
C18 C17 N4 118.0(5) . .
C19 C18 C17 120.0 . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C14 120.0 . .
C18 C19 H19 120.0 . .
C14 C19 H19 120.0 . .
N4 C20 C21 114.2(9) . .
N4 C20 H20 122.9 . .
C21 C20 H20 122.9 . .
N5 C21 C22 122.9(4) . .
N5 C21 C20 110.2(6) . .
C22 C21 C20 126.9(6) . .
C23 C22 C21 117.9(3) . .
C23 C22 H22 121.1 . .
C21 C22 H22 121.1 . .
C22 C23 C24 120.2(3) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C23 C24 C25 118.6(3) . .
C23 C24 H24 120.7 . .
C25 C24 H24 120.7 . .
N5 C25 C24 121.7(3) . .
N5 C25 C26 110.7(6) . .
C24 C25 C26 127.6(6) . .
N6 C26 C25 115.7(8) . .
N6 C26 H26 122.2 . .
C25 C26 H26 122.2 . .
C28 C27 C32 120.0 . .
C28 C27 N6 121.3(5) . .
C32 C27 N6 118.7(5) . .
C29 C28 C27 120.0 . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C30 C29 C28 120.0 . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
O2 C30 C29 122.4(7) . .
O2 C30 C31 117.3(6) . .
C29 C30 C31 120.0 . .
C32 C31 C30 120.0 . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 C27 120.0 . .
C31 C32 H32 120.0 . .
C27 C32 H32 120.0 . .
O2 C33 C34 114.6(6) . .
O2 C33 C38 125.4(6) . .
C34 C33 C38 120.0 . .
C33 C34 C35 120.0 . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C36 C35 C34 120.0 . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C37 120.0 . .
C35 C36 N7 120.3(5) . .
C37 C36 N7 119.6(5) . .
C38 C37 C36 120.0 . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C33 120.0 . .
C37 C38 H38 120.0 . .
C33 C38 H38 120.0 . .
N7 C39 C40 116.6(9) . .
N7 C39 H39 121.7 . .
C40 C39 H39 121.7 . .
N8 C40 C41 122.6(4) . .
N8 C40 C39 109.7(6) . .
C41 C40 C39 127.7(6) . .
C42 C41 C40 117.7(3) . .
C42 C41 H41 121.2 . .
C40 C41 H41 121.2 . .
C41 C42 C43 120.7(3) . .
C41 C42 H42 119.7 . .
C43 C42 H42 119.7 . .
C42 C43 C44 118.4(3) . .
C42 C43 H43 120.8 . .
C44 C43 H43 120.8 . .
N8 C44 C43 121.1(4) . .
N8 C44 C45 110.4(5) . .
C43 C44 C45 128.1(6) . .
N9 C45 C44 118.2(8) . .
N9 C45 H45 120.9 . .
C44 C45 H45 120.9 . .
C47 C46 C51 120.0 . .
C47 C46 N9 120.7(5) . .
C51 C46 N9 119.0(5) . .
C48 C47 C46 120.0 . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C47 C48 C49 120.0 . .
C47 C48 H48 120.0 . .
C49 C48 H48 120.0 . .
O3 C49 C50 117.9(6) . .
O3 C49 C48 122.0(6) . .
C50 C49 C48 120.0 . .
C51 C50 C49 120.0 . .
C51 C50 H50 120.0 . .
C49 C50 H50 120.0 . .
C50 C51 C46 120.0 . .
C50 C51 H51 120.0 . .
C46 C51 H51 120.0 . .
C53 C52 C57 121.0(7) . .
C53 C52 O3 122.8(7) . .
C57 C52 O3 116.2(7) . .
C54 C53 C52 118.8(8) . .
C54 C53 H53 120.6 . .
C52 C53 H53 120.6 . .
C53 C54 C55 120.7(8) . .
C53 C54 H54 119.6 . .
C55 C54 H54 119.6 . .
C56 C55 C54 120.2(7) . .
C56 C55 N1 121.3(7) . .
C54 C55 N1 118.3(7) . .
C57 C56 C55 119.7(8) . .
C57 C56 H56 120.2 . .
C55 C56 H56 120.2 . .
C56 C57 C52 119.5(8) . .
C56 C57 H57 120.2 . .
C52 C57 H57 120.2 . .
C71 O4 C68 120.0(5) . .
C87 O5 C90 118.1(7) . .
C106 O6 C109 117.9(6) . .
C58 N10 C112 122.2(8) . .
C58 N10 Pd4 111.2(7) . .
C112 N10 Pd4 126.3(5) . .
C59 N11 C63 119.0(3) . .
C59 N11 Pd4 120.9(4) . .
C63 N11 Pd4 120.0(4) . .
C64 N12 C65 120.4(8) . .
C64 N12 Pd4 112.0(7) . .
C65 N12 Pd4 127.1(5) . .
C77 N13 C74 117.1(9) . .
C77 N13 Pd6 114.7(8) . .
C74 N13 Pd6 128.2(6) . .
C78 N14 C82 118.5(3) . .
C78 N14 Pd6 121.0(5) . .
C82 N14 Pd6 120.5(5) . .
C83 N15 C84 120.4(8) . .
C83 N15 Pd6 113.6(7) . .
C84 N15 Pd6 125.9(5) . .
C96 N16 C93 122.7(8) . .
C96 N16 Pd5 112.5(7) . .
C93 N16 Pd5 124.1(6) . .
C97 N17 C101 122.4(7) . .
C97 N17 Pd5 119.5(6) . .
C101 N17 Pd5 118.1(5) . .
C102 N18 C103 120.8(7) . .
C102 N18 Pd5 111.7(6) . .
C103 N18 Pd5 127.1(5) . .
N10 C58 C59 117.9(9) . .
N10 C58 H58 121.1 . .
C59 C58 H58 121.1 . .
N11 C59 C60 122.7(4) . .
N11 C59 C58 109.9(6) . .
C60 C59 C58 127.3(6) . .
C61 C60 C59 117.8(4) . .
C61 C60 H60 121.1 . .
C59 C60 H60 121.1 . .
C60 C61 C62 120.5(4) . .
C60 C61 H61 119.7 . .
C62 C61 H61 119.7 . .
C61 C62 C63 118.4(4) . .
C61 C62 H62 120.8 . .
C63 C62 H62 120.8 . .
N11 C63 C62 121.6(4) . .
N11 C63 C64 110.6(6) . .
C62 C63 C64 127.8(6) . .
N12 C64 C63 116.9(9) . .
N12 C64 H64 121.6 . .
C63 C64 H64 121.6 . .
C66 C65 C70 120.0 . .
C66 C65 N12 121.2(5) . .
C70 C65 N12 118.8(5) . .
C65 C66 C67 120.0 . .
C65 C66 H66 120.0 . .
C67 C66 H66 120.0 . .
C68 C67 C66 120.0 . .
C68 C67 H67 120.0 . .
C66 C67 H67 120.0 . .
C69 C68 C67 120.0 . .
C69 C68 O4 119.1(5) . .
C67 C68 O4 120.8(5) . .
C68 C69 C70 120.0 . .
C68 C69 H69 120.0 . .
C70 C69 H69 120.0 . .
C69 C70 C65 120.0 . .
C69 C70 H70 120.0 . .
C65 C70 H70 120.0 . .
O4 C71 C72 123.0(5) . .
O4 C71 C76 116.8(5) . .
C72 C71 C76 120.0 . .
C71 C72 C73 120.0 . .
C71 C72 H72 120.0 . .
C73 C72 H72 120.0 . .
C74 C73 C72 120.0 . .
C74 C73 H73 120.0 . .
C72 C73 H73 120.0 . .
C73 C74 C75 120.0 . .
C73 C74 N13 117.7(5) . .
C75 C74 N13 122.0(5) . .
C76 C75 C74 120.0 . .
C76 C75 H75 120.0 . .
C74 C75 H75 120.0 . .
C75 C76 C71 120.0 . .
C75 C76 H76 120.0 . .
C71 C76 H76 120.0 . .
N13 C77 C78 115.1(10) . .
N13 C77 H77 122.5 . .
C78 C77 H77 122.5 . .
N14 C78 C79 123.1(4) . .
N14 C78 C77 109.2(7) . .
C79 C78 C77 127.8(7) . .
C80 C79 C78 117.7(3) . .
C80 C79 H79 121.1 . .
C78 C79 H79 121.1 . .
C79 C80 C81 120.2(4) . .
C79 C80 H80 119.9 . .
C81 C80 H80 119.9 . .
C80 C81 C82 118.6(4) . .
C80 C81 H81 120.7 . .
C82 C81 H81 120.7 . .
N14 C82 C81 121.7(4) . .
N14 C82 C83 109.9(6) . .
C81 C82 C83 128.5(7) . .
N15 C83 C82 116.0(9) . .
N15 C83 H83 122.0 . .
C82 C83 H83 122.0 . .
C85 C84 C89 121.5(8) . .
C85 C84 N15 120.4(7) . .
C89 C84 N15 118.1(7) . .
C84 C85 C86 118.8(8) . .
C84 C85 H85 120.6 . .
C86 C85 H85 120.6 . .
C85 C86 C87 121.0(9) . .
C85 C86 H86 119.5 . .
C87 C86 H86 119.5 . .
O5 C87 C86 122.0(9) . .
O5 C87 C88 118.6(8) . .
C86 C87 C88 119.2(8) . .
C89 C88 C87 120.5(8) . .
C89 C88 H88 119.7 . .
C87 C88 H88 119.7 . .
C84 C89 C88 119.0(8) . .
C84 C89 H89 120.5 . .
C88 C89 H89 120.5 . .
O5 C90 C91 114.2(7) . .
O5 C90 C95 125.2(8) . .
C91 C90 C95 120.3(7) . .
C92 C91 C90 121.4(8) . .
C92 C91 H91 119.3 . .
C90 C91 H91 119.3 . .
C91 C92 C93 118.6(8) . .
C91 C92 H92 120.7 . .
C93 C92 H92 120.7 . .
C94 C93 C92 119.3(7) . .
C94 C93 N16 119.7(7) . .
C92 C93 N16 121.0(8) . .
C93 C94 C95 122.6(8) . .
C93 C94 H94 118.7 . .
C95 C94 H94 118.7 . .
C94 C95 C90 117.6(8) . .
C94 C95 H95 121.2 . .
C90 C95 H95 121.2 . .
N16 C96 C97 118.0(9) . .
N16 C96 H96 121.0 . .
C97 C96 H96 121.0 . .
N17 C97 C98 119.9(8) . .
N17 C97 C96 110.0(7) . .
C98 C97 C96 130.0(8) . .
C99 C98 C97 118.9(8) . .
C99 C98 H98 120.6 . .
C97 C98 H98 120.6 . .
C98 C99 C100 120.9(9) . .
C98 C99 H99 119.5 . .
C100 C99 H99 119.5 . .
C99 C100 C101 118.1(8) . .
C99 C100 H100 120.9 . .
C101 C100 H100 120.9 . .
N17 C101 C100 119.8(7) . .
N17 C101 C102 112.3(7) . .
C100 C101 C102 127.9(8) . .
N18 C102 C101 117.6(8) . .
N18 C102 H102 121.2 . .
C101 C102 H102 121.2 . .
C104 C103 C108 120.0 . .
C104 C103 N18 120.9(5) . .
C108 C103 N18 118.9(5) . .
C103 C104 C105 120.0 . .
C103 C104 H104 120.0 . .
C105 C104 H104 120.0 . .
C106 C105 C104 120.0 . .
C106 C105 H105 120.0 . .
C104 C105 H105 120.0 . .
O6 C106 C107 119.2(6) . .
O6 C106 C105 120.7(6) . .
C107 C106 C105 120.0 . .
C106 C107 C108 120.0 . .
C106 C107 H107 120.0 . .
C108 C107 H107 120.0 . .
C107 C108 C103 120.0 . .
C107 C108 H108 120.0 . .
C103 C108 H108 120.0 . .
C110 C109 C114 120.0 . .
C110 C109 O6 122.5(5) . .
C114 C109 O6 117.3(5) . .
C111 C110 C109 120.0 . .
C111 C110 H110 120.0 . .
C109 C110 H110 120.0 . .
C112 C111 C110 120.0 . .
C112 C111 H111 120.0 . .
C110 C111 H111 120.0 . .
C111 C112 C113 120.0 . .
C111 C112 N10 118.8(5) . .
C113 C112 N10 120.8(5) . .
C112 C113 C114 120.0 . .
C112 C113 H113 120.0 . .
C114 C113 H113 120.0 . .
C113 C114 C109 120.0 . .
C113 C114 H114 120.0 . .
C109 C114 H114 120.0 . .
C119 N19 C115 118.5(7) . .
C119 N19 Pd1 120.4(5) . .
C115 N19 Pd1 121.0(6) . .
C121 N20 C120 126.3(6) . .
C121 N20 C118 117.5(6) . .
C120 N20 C118 116.0(6) . .
C127 N21 C126 127.1(6) . .
C127 N21 C135 116.6(6) . .
C126 N21 C135 116.3(6) . .
C138 N22 C134 122.0(7) . .
C138 N22 Pd4 120.1(5) . .
C134 N22 Pd4 117.8(5) . .
C116 C115 N19 121.5(8) . .
C116 C115 H115 119.2 . .
N19 C115 H115 119.2 . .
C115 C116 C117 120.4(8) . .
C115 C116 H116 119.8 . .
C117 C116 H116 119.8 . .
C118 C117 C116 116.2(8) . .
C118 C117 H117 121.9 . .
C116 C117 H117 121.9 . .
C117 C118 C119 122.0(7) . .
C117 C118 N20 120.2(7) . .
C119 C118 N20 117.9(7) . .
N19 C119 C118 120.9(7) . .
N19 C119 H119 119.5 . .
C118 C119 H119 119.5 . .
O7 C120 N20 120.0(7) . .
O7 C120 C131 124.0(7) . .
N20 C120 C131 115.9(7) . .
O8 C121 N20 120.9(7) . .
O8 C121 C122 122.5(7) . .
N20 C121 C122 116.7(6) . .
C123 C122 C132 119.8(6) . .
C123 C122 C121 120.5(6) . .
C132 C122 C121 119.6(6) . .
C124 C123 C122 120.5(7) . .
C124 C123 H123 119.8 . .
C122 C123 H123 119.8 . .
C125 C124 C123 120.3(8) . .
C125 C124 H124 119.8 . .
C123 C124 H124 119.8 . .
C124 C125 C133 120.6(7) . .
C124 C125 C126 119.4(7) . .
C133 C125 C126 119.9(6) . .
O10 C126 N21 121.4(7) . .
O10 C126 C125 123.1(7) . .
N21 C126 C125 115.3(6) . .
O9 C127 N21 121.6(7) . .
O9 C127 C128 121.5(7) . .
N21 C127 C128 116.9(6) . .
C129 C128 C133 121.5(7) . .
C129 C128 C127 120.0(6) . .
C133 C128 C127 118.5(6) . .
C128 C129 C130 119.9(7) . .
C128 C129 H129 120.0 . .
C130 C129 H129 120.0 . .
C131 C130 C129 120.1(7) . .
C131 C130 H130 120.0 . .
C129 C130 H130 120.0 . .
C130 C131 C132 120.4(6) . .
C130 C131 C120 120.0(7) . .
C132 C131 C120 119.5(6) . .
C133 C132 C122 119.0(6) . .
C133 C132 C131 119.4(6) . .
C122 C132 C131 121.7(6) . .
C132 C133 C125 119.6(6) . .
C132 C133 C128 118.4(6) . .
C125 C133 C128 121.8(6) . .
N22 C134 C135 118.4(7) . .
N22 C134 H134 120.8 . .
C135 C134 H134 120.8 . .
C134 C135 C136 120.9(7) . .
C134 C135 N21 118.2(7) . .
C136 C135 N21 120.8(7) . .
C137 C136 C135 118.8(7) . .
C137 C136 H136 120.6 . .
C135 C136 H136 120.6 . .
C138 C137 C136 118.4(8) . .
C138 C137 H137 120.8 . .
C136 C137 H137 120.8 . .
N22 C138 C137 121.3(8) . .
N22 C138 H138 119.3 . .
C137 C138 H138 119.3 . .
C143 N23 C139 119.6(7) . .
C143 N23 Pd2 119.4(5) . .
C139 N23 Pd2 120.1(5) . .
C145 N24 C144 126.2(6) . .
C145 N24 C142 116.9(6) . .
C144 N24 C142 116.7(6) . .
C151 N25 C150 127.1(6) . .
C151 N25 C159 116.2(6) . .
C150 N25 C159 116.7(6) . .
C158 N26 C162 119.2(7) . .
C158 N26 Pd5 118.3(5) . .
C162 N26 Pd5 122.2(5) . .
N23 C139 C140 121.3(7) . .
N23 C139 H139 119.4 . .
C140 C139 H139 119.4 . .
C139 C140 C141 120.2(7) . .
C139 C140 H140 119.9 . .
C141 C140 H140 119.9 . .
C142 C141 C140 116.5(7) . .
C142 C141 H141 121.8 . .
C140 C141 H141 121.8 . .
C141 C142 C143 122.4(6) . .
C141 C142 N24 120.3(7) . .
C143 C142 N24 117.2(6) . .
N23 C143 C142 120.1(7) . .
N23 C143 H143 120.0 . .
C142 C143 H143 120.0 . .
O11 C144 N24 118.9(7) . .
O11 C144 C155 125.0(7) . .
N24 C144 C155 115.8(6) . .
O12 C145 N24 121.4(6) . .
O12 C145 C906 122.7(7) . .
N24 C145 C906 115.6(6) . .
C147 C906 C156 119.8(6) . .
C147 C906 C145 119.8(6) . .
C156 C906 C145 120.3(6) . .
C148 C147 C906 119.9(7) . .
C148 C147 H147 120.0 . .
C906 C147 H147 120.0 . .
C149 C148 C147 121.2(7) . .
C149 C148 H148 119.4 . .
C147 C148 H148 119.4 . .
C148 C149 C157 120.8(6) . .
C148 C149 C150 120.5(6) . .
C157 C149 C150 118.6(6) . .
O14 C150 N25 121.2(6) . .
O14 C150 C149 122.3(7) . .
N25 C150 C149 116.4(6) . .
O13 C151 N25 121.7(6) . .
O13 C151 C152 121.8(7) . .
N25 C151 C152 116.4(6) . .
C153 C152 C157 120.8(6) . .
C153 C152 C151 120.0(6) . .
C157 C152 C151 119.1(6) . .
C152 C153 C154 121.2(7) . .
C152 C153 H153 119.4 . .
C154 C153 H153 119.4 . .
C155 C154 C153 119.1(7) . .
C155 C154 H154 120.4 . .
C153 C154 H154 120.4 . .
C154 C155 C156 121.0(6) . .
C154 C155 C144 120.2(7) . .
C156 C155 C144 118.9(6) . .
C157 C156 C906 119.5(6) . .
C157 C156 C155 118.7(6) . .
C906 C156 C155 121.8(6) . .
C156 C157 C149 118.8(6) . .
C156 C157 C152 119.2(6) . .
C149 C157 C152 122.1(6) . .
N26 C158 C159 121.4(7) . .
N26 C158 H158 119.3 . .
C159 C158 H158 119.3 . .
C158 C159 C160 120.1(6) . .
C158 C159 N25 119.4(6) . .
C160 C159 N25 120.4(6) . .
C159 C160 C161 117.6(7) . .
C159 C160 H160 121.2 . .
C161 C160 H160 121.2 . .
C162 C161 C160 119.7(7) . .
C162 C161 H161 120.2 . .
C160 C161 H161 120.2 . .
N26 C162 C161 121.7(7) . .
N26 C162 H162 119.1 . .
C161 C162 H162 119.1 . .
C163 N27 C167 117.9(6) . .
C163 N27 Pd3 121.4(4) . .
C167 N27 Pd3 120.4(5) . .
C169 N28 C168 127.3(5) . .
C169 N28 C166 116.7(6) . .
C168 N28 C166 115.7(6) . .
C174 N29 C175 127.2(5) . .
C174 N29 C183 115.8(6) . .
C175 N29 C183 116.9(6) . .
C182 N30 C186 119.1(6) . .
C182 N30 Pd6 119.6(5) . .
C186 N30 Pd6 121.0(5) . .
N27 C163 C164 122.8(7) . .
N27 C163 H163 118.6 . .
C164 C163 H163 118.6 . .
C163 C164 C165 119.9(7) . .
C163 C164 H164 120.0 . .
C165 C164 H164 120.0 . .
C166 C165 C164 115.4(7) . .
C166 C165 H165 122.3 . .
C164 C165 H165 122.3 . .
C165 C166 C167 123.4(6) . .
C165 C166 N28 120.0(6) . .
C167 C166 N28 116.5(7) . .
N27 C167 C166 120.4(7) . .
N27 C167 H167 119.8 . .
C166 C167 H167 119.8 . .
O15 C168 N28 121.5(6) . .
O15 C168 C179 123.0(6) . .
N28 C168 C179 115.5(6) . .
O16 C169 N28 121.2(6) . .
O16 C169 C170 122.8(6) . .
N28 C169 C170 116.0(5) . .
C171 C170 C180 120.0(6) . .
C171 C170 C169 120.0(6) . .
C180 C170 C169 119.5(6) . .
C170 C171 C172 119.7(7) . .
C170 C171 H171 120.1 . .
C172 C171 H171 120.1 . .
C173 C172 C171 121.0(7) . .
C173 C172 H172 119.5 . .
C171 C172 H172 119.5 . .
C172 C173 C181 120.9(6) . .
C172 C173 C174 118.8(6) . .
C181 C173 C174 120.2(6) . .
O18 C174 N29 121.7(6) . .
O18 C174 C173 123.0(6) . .
N29 C174 C173 115.3(6) . .
O17 C175 N29 120.9(6) . .
O17 C175 C176 122.4(6) . .
N29 C175 C176 116.7(5) . .
C177 C176 C181 120.4(6) . .
C177 C176 C175 120.8(6) . .
C181 C176 C175 118.8(6) . .
C176 C177 C178 120.8(7) . .
C176 C177 H177 119.6 . .
C178 C177 H177 119.6 . .
C179 C178 C177 120.9(7) . .
C179 C178 H178 119.6 . .
C177 C178 H178 119.6 . .
C178 C179 C180 119.9(6) . .
C178 C179 C168 120.5(6) . .
C180 C179 C168 119.3(6) . .
C181 C180 C170 119.5(6) . .
C181 C180 C179 118.5(6) . .
C170 C180 C179 122.0(5) . .
C180 C181 C173 118.7(5) . .
C180 C181 C176 119.5(6) . .
C173 C181 C176 121.7(5) . .
N30 C182 C183 120.8(7) . .
N30 C182 H182 119.6 . .
C183 C182 H182 119.6 . .
C184 C183 C182 121.1(6) . .
C184 C183 N29 120.3(6) . .
C182 C183 N29 118.6(6) . .
C183 C184 C185 116.3(7) . .
C183 C184 H184 121.8 . .
C185 C184 H184 121.8 . .
C186 C185 C184 120.9(7) . .
C186 C185 H185 119.6 . .
C184 C185 H185 119.6 . .
N30 C186 C185 121.7(6) . .
N30 C186 H186 119.2 . .
C185 C186 H186 119.2 . .
C202 C201 C206 120.0 . .
C202 C201 H201 120.0 . .
C206 C201 H201 120.0 . .
C203 C202 C201 120.0 . .
C203 C202 H202 120.0 . .
C201 C202 H202 120.0 . .
C202 C203 C204 120.0 . .
C202 C203 H203 120.0 . .
C204 C203 H203 120.0 . .
C203 C204 C205 120.0 . .
C203 C204 H204 120.0 . .
C205 C204 H204 120.0 . .
C206 C205 C204 120.0 . .
C206 C205 H205 120.0 . .
C204 C205 H205 120.0 . .
C205 C206 C201 120.0 . .
C205 C206 H206 120.0 . .
C201 C206 H206 120.0 . .
C208 C207 C212 120.0 . .
C208 C207 H207 120.0 . .
C212 C207 H207 120.0 . .
C207 C208 C209 120.0 . .
C207 C208 H208 120.0 . .
C209 C208 H208 120.0 . .
C208 C209 C210 120.0 . .
C208 C209 H209 120.0 . .
C210 C209 H209 120.0 . .
C211 C210 C209 120.0 . .
C211 C210 H210 120.0 . .
C209 C210 H210 120.0 . .
C212 C211 C210 120.0 . .
C212 C211 H211 120.0 . .
C210 C211 H211 120.0 . .
C211 C212 C207 120.0 . .
C211 C212 H212 120.0 . .
C207 C212 H212 120.0 . .
C214 C213 C218 120.0 . .
C214 C213 H213 120.0 . .
C218 C213 H213 120.0 . .
C215 C214 C213 120.0 . .
C215 C214 H214 120.0 . .
C213 C214 H214 120.0 . .
C214 C215 C216 120.0 . .
C214 C215 H215 120.0 . .
C216 C215 H215 120.0 . .
C217 C216 C215 120.0 . .
C217 C216 H216 120.0 . .
C215 C216 H216 120.0 . .
C218 C217 C216 120.0 . .
C218 C217 H217 120.0 . .
C216 C217 H217 120.0 . .
C217 C218 C213 120.0 . .
C217 C218 H218 120.0 . .
C213 C218 H218 120.0 . .
C314 C313 C318 120.0 . .
C314 C313 H313 120.0 . .
C318 C313 H313 120.0 . .
C313 C314 C315 120.0 . .
C313 C314 H314 120.0 . .
C315 C314 H314 120.0 . .
C316 C315 C314 120.0 . .
C316 C315 H315 120.0 . .
C314 C315 H315 120.0 . .
C315 C316 C317 120.0 . .
C315 C316 H316 120.0 . .
C317 C316 H316 120.0 . .
C318 C317 C316 120.0 . .
C318 C317 H317 120.0 . .
C316 C317 H317 120.0 . .
C317 C318 C313 120.0 . .
C317 C318 H318 120.0 . .
C313 C318 H318 120.0 . .
C220 C219 C224 120.0 . .
C220 C219 H219 120.0 . .
C224 C219 H219 120.0 . .
C221 C220 C219 120.0 . .
C221 C220 H220 120.0 . .
C219 C220 H220 120.0 . .
C220 C221 C222 120.0 . .
C220 C221 H221 120.0 . .
C222 C221 H221 120.0 . .
C223 C222 C221 120.0 . .
C223 C222 H222 120.0 . .
C221 C222 H222 120.0 . .
C222 C223 C224 120.0 . .
C222 C223 H223 120.0 . .
C224 C223 H223 120.0 . .
C223 C224 C219 120.0 . .
C223 C224 H224 120.0 . .
C219 C224 H224 120.0 . .
C226 C225 C230 120.0 . .
C226 C225 H225 120.0 . .
C230 C225 H225 120.0 . .
C227 C226 C225 120.0 . .
C227 C226 H226 120.0 . .
C225 C226 H226 120.0 . .
C226 C227 C228 120.0 . .
C226 C227 H227 120.0 . .
C228 C227 H227 120.0 . .
C227 C228 C229 120.0 . .
C227 C228 H228 120.0 . .
C229 C228 H228 120.0 . .
C228 C229 C230 120.0 . .
C228 C229 H229 120.0 . .
C230 C229 H229 120.0 . .
C229 C230 C225 120.0 . .
C229 C230 H230 120.0 . .
C225 C230 H230 120.0 . .
C326 C325 C330 120.0 . .
C326 C325 H325 120.0 . .
C330 C325 H325 120.0 . .
C327 C326 C325 120.0 . .
C327 C326 H326 120.0 . .
C325 C326 H326 120.0 . .
C326 C327 C328 120.0 . .
C326 C327 H327 120.0 . .
C328 C327 H327 120.0 . .
C327 C328 C329 120.0 . .
C327 C328 H328 120.0 . .
C329 C328 H328 120.0 . .
C330 C329 C328 120.0 . .
C330 C329 H329 120.0 . .
C328 C329 H329 120.0 . .
C329 C330 C325 120.0 . .
C329 C330 H330 120.0 . .
C325 C330 H330 120.0 . .
C232 C231 C236 120.0 . .
C232 C231 H231 120.0 . .
C236 C231 H231 120.0 . .
C233 C232 C231 120.0 . .
C233 C232 H232 120.0 . .
C231 C232 H232 120.0 . .
C234 C233 C232 120.0 . .
C234 C233 H233 120.0 . .
C232 C233 H233 120.0 . .
C235 C234 C233 120.0 . .
C235 C234 H234 120.0 . .
C233 C234 H234 120.0 . .
C234 C235 C236 120.0 . .
C234 C235 H235 120.0 . .
C236 C235 H235 120.0 . .
C235 C236 C231 120.0 . .
C235 C236 H236 120.0 . .
C231 C236 H236 120.0 . .
C238 C237 C243 120.0 . .
C238 C237 H237 120.0 . .
C243 C237 H237 120.0 . .
C239 C238 C237 120.0 . .
C239 C238 H238 120.0 . .
C237 C238 H238 120.0 . .
C238 C239 C241 120.0 . .
C238 C239 H239 120.0 . .
C241 C239 H239 120.0 . .
C242 C241 C239 120.0 . .
C242 C241 H241 120.0 . .
C239 C241 H241 120.0 . .
C241 C242 C243 120.0 . .
C241 C242 H242 120.0 . .
C243 C242 H242 120.0 . .
C242 C243 C237 120.0 . .
C242 C243 H243 120.0 . .
C237 C243 H243 120.0 . .
C245 C244 C249 120.0 . .
C245 C244 H244 120.0 . .
C249 C244 H244 120.0 . .
C244 C245 C246 120.0 . .
C244 C245 H245 120.0 . .
C246 C245 H245 120.0 . .
C245 C246 C247 120.0 . .
C245 C246 H246 120.0 . .
C247 C246 H246 120.0 . .
C248 C247 C246 120.0 . .
C248 C247 H247 120.0 . .
C246 C247 H247 120.0 . .
C247 C248 C249 120.0 . .
C247 C248 H248 120.0 . .
C249 C248 H248 120.0 . .
C248 C249 C244 120.0 . .
C248 C249 H249 120.0 . .
C244 C249 H249 120.0 . .
C252 C251 C256 120.0 . .
C252 C251 H251 120.0 . .
C256 C251 H251 120.0 . .
C253 C252 C251 120.0 . .
C253 C252 H252 120.0 . .
C251 C252 H252 120.0 . .
C252 C253 C254 120.0 . .
C252 C253 H253 120.0 . .
C254 C253 H253 120.0 . .
C255 C254 C253 120.0 . .
C255 C254 H254 120.0 . .
C253 C254 H254 120.0 . .
C254 C255 C256 120.0 . .
C254 C255 H255 120.0 . .
C256 C255 H255 120.0 . .
C255 C256 C251 120.0 . .
C255 C256 H256 120.0 . .
C251 C256 H256 120.0 . .
C302 C300 C301 118.1(16) . .
C302 C300 H300 120.9 . .
C301 C300 H300 120.9 . .
C302 C301 C300 121.4(15) 2_775 .
C302 C301 H301 119.3 2_775 .
C300 C301 H301 119.3 . .
C301 C302 C300 120.5(16) 2_775 .
C301 C302 H302 119.7 2_775 .
C300 C302 H302 119.7 . .
C304 C303 C305 125.0(16) . 2_676
C304 C303 H303 117.5 . .
C305 C303 H303 117.5 2_676 .
C304 C305 C303 114.9(14) . 2_676
C304 C305 H305 122.5 . .
C303 C305 H305 122.5 2_676 .
C303 C304 C305 120.1(14) . .
C303 C304 H304 119.9 . .
C305 C304 H304 119.9 . .
F1 Sb1 F2 178.6(4) . .
F1 Sb1 F5 90.0(4) . .
F2 Sb1 F5 89.0(4) . .
F1 Sb1 F4 89.1(3) . .
F2 Sb1 F4 91.9(3) . .
F5 Sb1 F4 87.7(4) . .
F1 Sb1 F3 90.8(3) . .
F2 Sb1 F3 88.2(3) . .
F5 Sb1 F3 91.8(4) . .
F4 Sb1 F3 179.5(4) . .
F1 Sb1 F6 91.3(3) . .
F2 Sb1 F6 89.7(4) . .
F5 Sb1 F6 178.3(4) . .
F4 Sb1 F6 91.2(4) . .
F3 Sb1 F6 89.3(3) . .
F12 Sb2 F11 174.7(7) . .
F12 Sb2 F8 95.9(7) . .
F11 Sb2 F8 88.8(6) . .
F12 Sb2 F9 93.6(5) . .
F11 Sb2 F9 88.9(5) . .
F8 Sb2 F9 89.7(4) . .
F12 Sb2 F7 85.6(6) . .
F11 Sb2 F7 89.7(6) . .
F8 Sb2 F7 178.3(7) . .
F9 Sb2 F7 89.3(5) . .
F12 Sb2 F10 91.1(6) . .
F11 Sb2 F10 86.3(5) . .
F8 Sb2 F10 91.1(4) . .
F9 Sb2 F10 175.1(5) . .
F7 Sb2 F10 89.7(5) . .
F131 Sb22 F128 90.4(9) . .
F131 Sb22 F129 92.5(10) . .
F128 Sb22 F129 89.8(9) . .
F131 Sb22 F130 90.2(9) . .
F128 Sb22 F130 90.4(9) . .
F129 Sb22 F130 177.3(12) . .
F131 Sb22 F127 89.8(9) . .
F128 Sb22 F127 179.0(11) . .
F129 Sb22 F127 89.3(9) . .
F130 Sb22 F127 90.6(9) . .
F131 Sb22 F132 178.3(12) . .
F128 Sb22 F132 90.0(9) . .
F129 Sb22 F132 89.2(9) . .
F130 Sb22 F132 88.1(9) . .
F127 Sb22 F132 89.7(9) . .
F15 Sb3 F18 91.9(8) . .
F15 Sb3 F16 176.9(10) . .
F18 Sb3 F16 90.5(9) . .
F15 Sb3 F13 89.1(8) . .
F18 Sb3 F13 92.2(9) . .
F16 Sb3 F13 88.8(8) . .
F15 Sb3 F14 91.3(8) . .
F18 Sb3 F14 90.2(9) . .
F16 Sb3 F14 90.6(9) . .
F13 Sb3 F14 177.5(10) . .
F15 Sb3 F17 87.5(8) . .
F18 Sb3 F17 178.2(11) . .
F16 Sb3 F17 90.2(9) . .
F13 Sb3 F17 89.5(8) . .
F14 Sb3 F17 88.1(9) . .
F102 Sb17 F98 97.3(6) . .
F102 Sb17 F100 93.2(6) . .
F98 Sb17 F100 90.9(6) . .
F102 Sb17 F101 172.1(7) . .
F98 Sb17 F101 90.5(6) . .
F100 Sb17 F101 87.7(7) . .
F102 Sb17 F99 92.3(6) . .
F98 Sb17 F99 91.6(7) . .
F100 Sb17 F99 173.6(7) . .
F101 Sb17 F99 86.4(7) . .
F102 Sb17 F97 86.9(7) . .
F98 Sb17 F97 175.7(7) . .
F100 Sb17 F97 89.4(7) . .
F101 Sb17 F97 85.3(6) . .
F99 Sb17 F97 87.7(7) . .
F20 Sb4 F22 89.7(6) . .
F20 Sb4 F24 86.8(6) . .
F22 Sb4 F24 89.1(6) . .
F20 Sb4 F19 178.0(6) . .
F22 Sb4 F19 92.0(6) . .
F24 Sb4 F19 94.1(7) . .
F20 Sb4 F23 84.7(7) . .
F22 Sb4 F23 94.4(7) . .
F24 Sb4 F23 170.8(7) . .
F19 Sb4 F23 94.3(7) . .
F20 Sb4 F21 88.7(6) . .
F22 Sb4 F21 178.2(6) . .
F24 Sb4 F21 90.1(6) . .
F19 Sb4 F21 89.6(6) . .
F23 Sb4 F21 86.2(7) . .
F20' Sb4' F24' 91.6(10) . .
F20' Sb4' F21' 90.7(9) . .
F24' Sb4' F21' 90.6(10) . .
F20' Sb4' F22' 90.3(9) . .
F24' Sb4' F22' 90.5(10) . .
F21' Sb4' F22' 178.5(12) . .
F20' Sb4' F23' 89.7(10) . .
F24' Sb4' F23' 178.6(13) . .
F21' Sb4' F23' 89.8(9) . .
F22' Sb4' F23' 89.1(9) . .
F20' Sb4' F19' 178.5(12) . .
F24' Sb4' F19' 89.7(10) . .
F21' Sb4' F19' 90.0(9) . .
F22' Sb4' F19' 89.0(9) . .
F23' Sb4' F19' 89.0(9) . .
F30 Sb5 F25 92.3(10) . .
F30 Sb5 F27 93.0(11) . .
F25 Sb5 F27 93.4(10) . .
F30 Sb5 F29 173.7(10) . .
F25 Sb5 F29 91.5(10) . .
F27 Sb5 F29 91.8(10) . .
F30 Sb5 F28 90.0(9) . .
F25 Sb5 F28 88.7(9) . .
F27 Sb5 F28 176.2(12) . .
F29 Sb5 F28 85.1(10) . .
F30 Sb5 F26 89.1(10) . .
F25 Sb5 F26 173.8(12) . .
F27 Sb5 F26 92.5(10) . .
F29 Sb5 F26 86.5(10) . .
F28 Sb5 F26 85.2(9) . .
F28' Sb5' F30' 92.6(7) . .
F28' Sb5' F26' 91.9(7) . .
F30' Sb5' F26' 94.4(6) . .
F28' Sb5' F25' 88.4(6) . .
F30' Sb5' F25' 88.3(6) . .
F26' Sb5' F25' 177.2(8) . .
F28' Sb5' F29' 89.1(6) . .
F30' Sb5' F29' 175.4(7) . .
F26' Sb5' F29' 89.9(7) . .
F25' Sb5' F29' 87.4(6) . .
F28' Sb5' F27' 174.8(8) . .
F30' Sb5' F27' 91.7(7) . .
F26' Sb5' F27' 90.7(7) . .
F25' Sb5' F27' 88.8(6) . .
F29' Sb5' F27' 86.4(7) . .
F31 Sb6 F35 90.5(4) . .
F31 Sb6 F34 91.3(4) . .
F35 Sb6 F34 91.5(4) . .
F31 Sb6 F33 89.6(4) . .
F35 Sb6 F33 90.2(4) . .
F34 Sb6 F33 178.0(5) . .
F31 Sb6 F32 179.4(4) . .
F35 Sb6 F32 88.9(4) . .
F34 Sb6 F32 88.4(5) . .
F33 Sb6 F32 90.6(4) . .
F31 Sb6 F36 87.2(4) . .
F35 Sb6 F36 177.7(4) . .
F34 Sb6 F36 89.0(5) . .
F33 Sb6 F36 89.3(4) . .
F32 Sb6 F36 93.4(4) . .
F42 Sb7 F37 87.3(5) . .
F42 Sb7 F41 90.2(6) . .
F37 Sb7 F41 87.4(4) . .
F42 Sb7 F39 89.3(5) . .
F37 Sb7 F39 88.8(5) . .
F41 Sb7 F39 176.2(5) . .
F42 Sb7 F38 95.3(5) . .
F37 Sb7 F38 177.3(4) . .
F41 Sb7 F38 92.0(4) . .
F39 Sb7 F38 91.8(4) . .
F42 Sb7 F40 176.9(6) . .
F37 Sb7 F40 89.7(4) . .
F41 Sb7 F40 90.2(5) . .
F39 Sb7 F40 90.1(5) . .
F38 Sb7 F40 87.8(4) . .
F109 Sb19 F113 91.7(8) . .
F109 Sb19 F111 89.9(8) . .
F113 Sb19 F111 90.9(8) . .
F109 Sb19 F112 91.9(8) . .
F113 Sb19 F112 92.4(8) . .
F111 Sb19 F112 176.2(10) . .
F109 Sb19 F110 178.7(10) . .
F113 Sb19 F110 89.4(8) . .
F111 Sb19 F110 89.4(8) . .
F112 Sb19 F110 88.7(8) . .
F109 Sb19 F114 88.3(8) . .
F113 Sb19 F114 179.5(10) . .
F111 Sb19 F114 88.6(8) . .
F112 Sb19 F114 88.1(8) . .
F110 Sb19 F114 90.6(8) . .
F47 Sb8 F45 90.3(6) . .
F47 Sb8 F44 87.6(6) . .
F45 Sb8 F44 93.0(7) . .
F47 Sb8 F46 91.5(6) . .
F45 Sb8 F46 178.1(7) . .
F44 Sb8 F46 87.4(6) . .
F47 Sb8 F43 91.8(6) . .
F45 Sb8 F43 89.4(7) . .
F44 Sb8 F43 177.5(7) . .
F46 Sb8 F43 90.2(7) . .
F47 Sb8 F48 177.7(7) . .
F45 Sb8 F48 90.4(6) . .
F44 Sb8 F48 90.2(6) . .
F46 Sb8 F48 87.8(6) . .
F43 Sb8 F48 90.3(6) . .
F116 Sb20 F118 103.1(12) . .
F116 Sb20 F119 81.8(11) . .
F118 Sb20 F119 77.9(11) . .
F116 Sb20 F120 103.8(12) . .
F118 Sb20 F120 100.5(12) . .
F119 Sb20 F120 174.5(12) . .
F116 Sb20 F117 80.7(12) . .
F118 Sb20 F117 155.1(16) . .
F119 Sb20 F117 78.4(11) . .
F120 Sb20 F117 102.4(13) . .
F116 Sb20 F115 150.0(18) . .
F118 Sb20 F115 94.7(11) . .
F119 Sb20 F115 78.6(11) . .
F120 Sb20 F115 96.3(11) . .
F117 Sb20 F115 73.3(11) . .
F141 Sb24 F144 92.8(8) . .
F141 Sb24 F139 92.0(8) . .
F144 Sb24 F139 92.6(8) . .
F141 Sb24 F140 91.1(8) . .
F144 Sb24 F140 89.8(8) . .
F139 Sb24 F140 175.9(10) . .
F141 Sb24 F142 176.3(10) . .
F144 Sb24 F142 90.5(8) . .
F139 Sb24 F142 89.4(8) . .
F140 Sb24 F142 87.3(8) . .
F141 Sb24 F143 89.3(8) . .
F144 Sb24 F143 177.5(10) . .
F139 Sb24 F143 88.9(8) . .
F140 Sb24 F143 88.7(8) . .
F142 Sb24 F143 87.4(8) . .
F51 Sb9 F53 98.0(10) . .
F51 Sb9 F50 97.5(10) . .
F53 Sb9 F50 87.3(10) . .
F51 Sb9 F52 175.1(10) . .
F53 Sb9 F52 86.8(9) . .
F50 Sb9 F52 82.6(9) . .
F51 Sb9 F54 92.1(10) . .
F53 Sb9 F54 169.1(12) . .
F50 Sb9 F54 87.3(10) . .
F52 Sb9 F54 83.0(9) . .
F51 Sb9 F49 94.5(10) . .
F53 Sb9 F49 89.9(10) . .
F50 Sb9 F49 168.0(11) . .
F52 Sb9 F49 85.6(9) . .
F54 Sb9 F49 93.4(10) . .
F133 Sb23 F135 90.6(10) . .
F133 Sb23 F137 90.9(10) . .
F135 Sb23 F137 90.3(10) . .
F133 Sb23 F134 178.9(13) . .
F135 Sb23 F134 90.2(10) . .
F137 Sb23 F134 89.8(10) . .
F133 Sb23 F136 89.9(10) . .
F135 Sb23 F136 179.5(12) . .
F137 Sb23 F136 89.7(10) . .
F134 Sb23 F136 89.3(10) . .
F133 Sb23 F138 89.9(10) . .
F135 Sb23 F138 91.1(10) . .
F137 Sb23 F138 178.4(12) . .
F134 Sb23 F138 89.4(10) . .
F136 Sb23 F138 88.9(10) . .
F60 Sb10 F56 95.0(10) . .
F60 Sb10 F59 91.6(10) . .
F56 Sb10 F59 89.2(9) . .
F60 Sb10 F58 89.7(10) . .
F56 Sb10 F58 93.1(10) . .
F59 Sb10 F58 177.3(11) . .
F60 Sb10 F55 174.7(11) . .
F56 Sb10 F55 89.5(9) . .
F59 Sb10 F55 85.8(9) . .
F58 Sb10 F55 92.7(10) . .
F60 Sb10 F57 90.1(9) . .
F56 Sb10 F57 174.7(11) . .
F59 Sb10 F57 89.1(9) . .
F58 Sb10 F57 88.5(9) . .
F55 Sb10 F57 85.3(9) . .
F106 Sb18 F103 95.0(10) . .
F106 Sb18 F107 104.3(11) . .
F103 Sb18 F107 100.4(11) . .
F106 Sb18 F108 83.7(11) . .
F103 Sb18 F108 86.0(11) . .
F107 Sb18 F108 169.1(12) . .
F106 Sb18 F105 161.0(14) . .
F103 Sb18 F105 88.4(10) . .
F107 Sb18 F105 93.4(11) . .
F108 Sb18 F105 77.8(10) . .
F106 Sb18 F104 88.0(10) . .
F103 Sb18 F104 166.7(13) . .
F107 Sb18 F104 91.4(11) . .
F108 Sb18 F104 81.5(10) . .
F105 Sb18 F104 84.7(9) . .
F123 Sb21 F122 97.1(10) . .
F123 Sb21 F126 96.5(10) . .
F122 Sb21 F126 85.1(10) . .
F123 Sb21 F124 179.3(12) . .
F122 Sb21 F124 83.5(10) . .
F126 Sb21 F124 83.9(9) . .
F123 Sb21 F125 96.4(10) . .
F122 Sb21 F125 95.6(10) . .
F126 Sb21 F125 166.8(12) . .
F124 Sb21 F125 83.1(9) . .
F123 Sb21 F121 95.7(10) . .
F122 Sb21 F121 164.2(14) . .
F126 Sb21 F121 84.2(10) . .
F124 Sb21 F121 83.8(10) . .
F125 Sb21 F121 92.2(10) . .
F150 Sb25 F146 94.2(9) . .
F150 Sb25 F147 92.1(9) . .
F146 Sb25 F147 92.6(9) . .
F150 Sb25 F145 90.6(9) . .
F146 Sb25 F145 174.7(10) . .
F147 Sb25 F145 89.5(9) . .
F150 Sb25 F148 90.3(9) . .
F146 Sb25 F148 89.7(9) . .
F147 Sb25 F148 176.5(11) . .
F145 Sb25 F148 88.0(9) . .
F150 Sb25 F149 176.9(11) . .
F146 Sb25 F149 88.5(9) . .
F147 Sb25 F149 89.3(9) . .
F145 Sb25 F149 86.6(9) . .
F148 Sb25 F149 88.1(9) . .
F62 Sb11 F66 91.8(9) . .
F62 Sb11 F64 91.9(9) . .
F66 Sb11 F64 90.7(9) . .
F62 Sb11 F61 90.4(9) . .
F66 Sb11 F61 176.9(11) . .
F64 Sb11 F61 91.4(9) . .
F62 Sb11 F63 178.3(12) . .
F66 Sb11 F63 89.0(9) . .
F64 Sb11 F63 89.6(9) . .
F61 Sb11 F63 88.7(9) . .
F62 Sb11 F65 90.1(9) . .
F66 Sb11 F65 88.9(9) . .
F64 Sb11 F65 178.0(11) . .
F61 Sb11 F65 88.9(9) . .
F63 Sb11 F65 88.4(9) . .
F81 Sb14 F79 93.7(11) . .
F81 Sb14 F84 90.9(11) . .
F79 Sb14 F84 94.6(11) . .
F81 Sb14 F83 87.5(10) . .
F79 Sb14 F83 92.1(11) . .
F84 Sb14 F83 173.3(14) . .
F81 Sb14 F80 88.6(10) . .
F79 Sb14 F80 176.8(12) . .
F84 Sb14 F80 87.5(11) . .
F83 Sb14 F80 85.9(10) . .
F81 Sb14 F82 174.6(12) . .
F79 Sb14 F82 90.7(11) . .
F84 Sb14 F82 91.8(11) . .
F83 Sb14 F82 89.3(10) . .
F80 Sb14 F82 86.8(11) . .
F91 Sb16 F95 91.2(9) . .
F91 Sb16 F93 95.6(9) . .
F95 Sb16 F93 89.9(9) . .
F91 Sb16 F92 172.6(11) . .
F95 Sb16 F92 88.8(9) . .
F93 Sb16 F92 91.9(9) . .
F91 Sb16 F96 90.2(8) . .
F95 Sb16 F96 176.1(9) . .
F93 Sb16 F96 86.3(9) . .
F92 Sb16 F96 90.3(8) . .
F91 Sb16 F94 87.5(9) . .
F95 Sb16 F94 92.7(9) . .
F93 Sb16 F94 175.9(11) . .
F92 Sb16 F94 85.1(9) . .
F96 Sb16 F94 91.0(9) . .
F67 Sb12 F70 107.5(12) . .
F67 Sb12 F69 101.9(16) . .
F70 Sb12 F69 91.8(16) . .
F67 Sb12 F68 83.8(11) . .
F70 Sb12 F68 90.2(13) . .
F69 Sb12 F68 173.1(18) . .
F67 Sb12 F71 83.9(15) . .
F70 Sb12 F71 168(2) . .
F69 Sb12 F71 89.9(17) . .
F68 Sb12 F71 86.8(16) . .
F67 Sb12 F72 160.0(12) . .
F70 Sb12 F72 89.0(14) . .
F69 Sb12 F72 88.4(16) . .
F68 Sb12 F72 85.0(13) . .
F71 Sb12 F72 79.0(15) . .
F86 Sb15 F85 177.7(15) . .
F86 Sb15 F90 77.6(13) . .
F85 Sb15 F90 103.7(14) . .
F86 Sb15 F87 79.0(12) . .
F85 Sb15 F87 102.5(13) . .
F90 Sb15 F87 103.2(13) . .
F86 Sb15 F89 77.8(13) . .
F85 Sb15 F89 100.9(14) . .
F90 Sb15 F89 155.3(19) . .
F87 Sb15 F89 73.4(12) . .
F86 Sb15 F88 75.3(11) . .
F85 Sb15 F88 102.4(12) . .
F90 Sb15 F88 101.9(13) . .
F87 Sb15 F88 139.0(18) . .
F89 Sb15 F88 70.3(12) . .
F76 Sb13 F74 93.0(13) . .
F76 Sb13 F77 92.9(14) . .
F74 Sb13 F77 90.2(14) . .
F76 Sb13 F78 91.8(15) . .
F74 Sb13 F78 89.6(16) . .
F77 Sb13 F78 175(2) . .
F76 Sb13 F75 178.2(14) . .
F74 Sb13 F75 88.8(13) . .
F77 Sb13 F75 87.2(14) . .
F78 Sb13 F75 88.0(15) . .
F76 Sb13 F73 89.8(14) . .
F74 Sb13 F73 177(2) . .
F77 Sb13 F73 90.0(14) . .
F78 Sb13 F73 90.0(15) . .
F75 Sb13 F73 88.4(14) . .
N1S C1S C2S 176.7(13) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
N2S C3S C4S 175.9(17) . .
C3S C4S H4S1 109.5 . .
C3S C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
C3S C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
N3S C5S C6S 163(3) . .
N3A C5A C6A 160(3) . .
N4S C7S C8S 167(5) . .
N4A C7A C8A 168(5) . .
N4B C7B C8B 165(5) . .
N4C C7C C8C 169(4) . .
N6S C11S C12S 170(5) . .
N6A C11A C12A 143(4) . .
N5S C9S C10S 156(5) . .
N5A C9A C10A 157(5) . .
N5B C9B C10B 166(6) . .
F3A B1A F4A 108.2(12) . .
F3A B1A F2A 111.2(13) . .
F4A B1A F2A 110.2(12) . .
F3A B1A F1A 110.5(12) . .
F4A B1A F1A 109.3(12) . .
F2A B1A F1A 107.4(12) . .
F4B B1B F3B 110.7(13) . .
F4B B1B F1B 108.9(12) . .
F3B B1B F1B 106.3(13) . .
F4B B1B F2B 110.5(12) . .
F3B B1B F2B 104.5(12) . .
F1B B1B F2B 115.8(13) . .
F4C B1C F2C 111.2(13) . .
F4C B1C F1C 110.7(13) . .
F2C B1C F1C 109.8(13) . .
F4C B1C F3C 106.4(13) . .
F2C B1C F3C 110.6(13) . .
F1C B1C F3C 108.1(13) . .
C308 C307 C312 120.0 . .
C308 C307 H307 120.0 . .
C312 C307 H307 120.0 . .
C309 C308 C307 120.0 . .
C309 C308 H308 120.0 . .
C307 C308 H308 120.0 . .
C308 C309 C310 120.0 . .
C308 C309 H309 120.0 . .
C310 C309 H309 120.0 . .
C311 C310 C309 120.0 . .
C311 C310 H310 120.0 . .
C309 C310 H310 120.0 . .
C310 C311 C312 120.0 . .
C310 C311 H311 120.0 . .
C312 C311 H311 120.0 . .
C311 C312 C307 120.0 . .
C311 C312 H312 120.0 . .
C307 C312 H312 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N2 1.901(8) .
Pd1 N3 2.043(9) .
Pd1 N19 2.049(7) .
Pd1 N1 2.056(9) .
Pd2 N5 1.888(5) .
Pd2 N4 2.022(9) .
Pd2 N6 2.030(9) .
Pd2 N23 2.052(6) .
Pd3 N8 1.893(5) .
Pd3 N27 2.022(6) .
Pd3 N9 2.046(8) .
Pd3 N7 2.050(8) .
Pd4 N11 1.885(5) .
Pd4 N10 2.053(8) .
Pd4 N22 2.059(6) .
Pd4 N12 2.064(8) .
Pd5 N17 1.930(7) .
Pd5 N26 2.040(6) .
Pd5 N16 2.055(8) .
Pd5 N18 2.064(8) .
Pd6 N14 1.904(6) .
Pd6 N13 1.984(11) .
Pd6 N15 2.029(8) .
Pd6 N30 2.029(6) .
O1 C14 1.355(7) .
O1 C11 1.390(7) .
O2 C30 1.367(8) .
O2 C33 1.386(8) .
O3 C49 1.354(7) .
O3 C52 1.400(9) .
N1 C1 1.330(11) .
N1 C55 1.422(10) .
N2 C6 1.337(9) .
N2 C2 1.339(8) .
N3 C7 1.305(11) .
N3 C8 1.403(8) .
N4 C20 1.330(10) .
N4 C17 1.466(8) .
N5 C21 1.341(4) .
N5 C25 1.342(4) .
N6 C26 1.324(10) .
N6 C27 1.427(8) .
N7 C39 1.303(10) .
N7 C36 1.418(8) .
N8 C40 1.340(4) .
N8 C44 1.343(4) .
N9 C45 1.321(9) .
N9 C46 1.420(8) .
C1 C2 1.452(12) .
C1 H1 0.9500 .
C2 C3 1.398(9) .
C3 C4 1.376(10) .
C3 H3 0.9500 .
C4 C5 1.389(10) .
C4 H4 0.9500 .
C5 C6 1.401(9) .
C5 H5 0.9500 .
C6 C7 1.482(12) .
C7 H7 0.9500 .
C8 C9 1.3900 .
C8 C13 1.3900 .
C9 C10 1.3900 .
C9 H9 0.9500 .
C10 C11 1.3900 .
C10 H10 0.9500 .
C11 C12 1.3900 .
C12 C13 1.3900 .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.3900 .
C14 C19 1.3900 .
C15 C16 1.3900 .
C15 H15 0.9500 .
C16 C17 1.3900 .
C16 H16 0.9500 .
C17 C18 1.3900 .
C18 C19 1.3900 .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.488(11) .
C20 H20 0.9500 .
C21 C22 1.388(4) .
C22 C23 1.373(4) .
C22 H22 0.9500 .
C23 C24 1.380(4) .
C23 H23 0.9500 .
C24 C25 1.393(4) .
C24 H24 0.9500 .
C25 C26 1.492(10) .
C26 H26 0.9500 .
C27 C28 1.3900 .
C27 C32 1.3900 .
C28 C29 1.3900 .
C28 H28 0.9500 .
C29 C30 1.3900 .
C29 H29 0.9500 .
C30 C31 1.3900 .
C31 C32 1.3900 .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.3900 .
C33 C38 1.3900 .
C34 C35 1.3900 .
C34 H34 0.9500 .
C35 C36 1.3900 .
C35 H35 0.9500 .
C36 C37 1.3900 .
C37 C38 1.3900 .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.495(11) .
C39 H39 0.9500 .
C40 C41 1.388(4) .
C41 C42 1.374(4) .
C41 H41 0.9500 .
C42 C43 1.380(4) .
C42 H42 0.9500 .
C43 C44 1.398(4) .
C43 H43 0.9500 .
C44 C45 1.455(10) .
C45 H45 0.9500 .
C46 C47 1.3900 .
C46 C51 1.3900 .
C47 C48 1.3900 .
C47 H47 0.9500 .
C48 C49 1.3900 .
C48 H48 0.9500 .
C49 C50 1.3900 .
C50 C51 1.3900 .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 C53 1.395(8) .
C52 C57 1.399(8) .
C53 C54 1.380(8) .
C53 H53 0.9500 .
C54 C55 1.395(8) .
C54 H54 0.9500 .
C55 C56 1.393(8) .
C56 C57 1.386(8) .
C56 H56 0.9500 .
C57 H57 0.9500 .
O4 C71 1.367(7) .
O4 C68 1.391(7) .
O5 C87 1.375(10) .
O5 C90 1.387(9) .
O6 C106 1.356(7) .
O6 C109 1.399(8) .
N10 C58 1.325(10) .
N10 C112 1.417(9) .
N11 C59 1.340(4) .
N11 C63 1.341(4) .
N12 C64 1.297(10) .
N12 C65 1.412(8) .
N13 C77 1.339(11) .
N13 C74 1.471(9) .
N14 C78 1.340(4) .
N14 C82 1.342(4) .
N15 C83 1.316(10) .
N15 C84 1.420(9) .
N16 C96 1.296(10) .
N16 C93 1.429(9) .
N17 C97 1.343(8) .
N17 C101 1.346(8) .
N18 C102 1.318(10) .
N18 C103 1.417(7) .
C58 C59 1.458(11) .
C58 H58 0.9500 .
C59 C60 1.388(4) .
C60 C61 1.375(4) .
C60 H60 0.9500 .
C61 C62 1.378(4) .
C61 H61 0.9500 .
C62 C63 1.397(4) .
C62 H62 0.9500 .
C63 C64 1.490(11) .
C64 H64 0.9500 .
C65 C66 1.3900 .
C65 C70 1.3900 .
C66 C67 1.3900 .
C66 H66 0.9500 .
C67 C68 1.3900 .
C67 H67 0.9500 .
C68 C69 1.3900 .
C69 C70 1.3900 .
C69 H69 0.9500 .
C70 H70 0.9500 .
C71 C72 1.3900 .
C71 C76 1.3900 .
C72 C73 1.3900 .
C72 H72 0.9500 .
C73 C74 1.3900 .
C73 H73 0.9500 .
C74 C75 1.3900 .
C75 C76 1.3900 .
C75 H75 0.9500 .
C76 H76 0.9500 .
C77 C78 1.495(12) .
C77 H77 0.9500 .
C78 C79 1.389(4) .
C79 C80 1.372(4) .
C79 H79 0.9500 .
C80 C81 1.382(4) .
C80 H80 0.9500 .
C81 C82 1.393(4) .
C81 H81 0.9500 .
C82 C83 1.491(11) .
C83 H83 0.9500 .
C84 C85 1.387(8) .
C84 C89 1.388(8) .
C85 C86 1.388(8) .
C85 H85 0.9500 .
C86 C87 1.391(8) .
C86 H86 0.9500 .
C87 C88 1.395(8) .
C88 C89 1.390(8) .
C88 H88 0.9500 .
C89 H89 0.9500 .
C90 C91 1.389(8) .
C90 C95 1.395(8) .
C91 C92 1.382(8) .
C91 H91 0.9500 .
C92 C93 1.399(8) .
C92 H92 0.9500 .
C93 C94 1.381(8) .
C94 C95 1.383(8) .
C94 H94 0.9500 .
C95 H95 0.9500 .
C96 C97 1.491(12) .
C96 H96 0.9500 .
C97 C98 1.390(8) .
C98 C99 1.374(9) .
C98 H98 0.9500 .
C99 C100 1.391(9) .
C99 H99 0.9500 .
C100 C101 1.398(8) .
C100 H100 0.9500 .
C101 C102 1.450(10) .
C102 H102 0.9500 .
C103 C104 1.3900 .
C103 C108 1.3900 .
C104 C105 1.3900 .
C104 H104 0.9500 .
C105 C106 1.3900 .
C105 H105 0.9500 .
C106 C107 1.3900 .
C107 C108 1.3900 .
C107 H107 0.9500 .
C108 H108 0.9500 .
C109 C110 1.3900 .
C109 C114 1.3900 .
C110 C111 1.3900 .
C110 H110 0.9500 .
C111 C112 1.3900 .
C111 H111 0.9500 .
C112 C113 1.3900 .
C113 C114 1.3900 .
C113 H113 0.9500 .
C114 H114 0.9500 .
O7 C120 1.205(8) .
O8 C121 1.219(8) .
O9 C127 1.243(8) .
O10 C126 1.216(8) .
N19 C119 1.345(8) .
N19 C115 1.363(8) .
N20 C121 1.382(8) .
N20 C120 1.437(8) .
N20 C118 1.469(8) .
N21 C127 1.394(8) .
N21 C126 1.404(8) .
N21 C135 1.453(8) .
N22 C138 1.343(8) .
N22 C134 1.344(8) .
C115 C116 1.357(10) .
C115 H115 0.9500 .
C116 C117 1.412(9) .
C116 H116 0.9500 .
C117 C118 1.364(9) .
C117 H117 0.9500 .
C118 C119 1.371(9) .
C119 H119 0.9500 .
C120 C131 1.474(9) .
C121 C122 1.482(9) .
C122 C123 1.396(9) .
C122 C132 1.424(8) .
C123 C124 1.394(9) .
C123 H123 0.9500 .
C124 C125 1.363(9) .
C124 H124 0.9500 .
C125 C133 1.426(9) .
C125 C126 1.501(9) .
C127 C128 1.499(9) .
C128 C129 1.356(9) .
C128 C133 1.434(8) .
C129 C130 1.412(9) .
C129 H129 0.9500 .
C130 C131 1.380(9) .
C130 H130 0.9500 .
C131 C132 1.428(9) .
C132 C133 1.396(8) .
C134 C135 1.384(9) .
C134 H134 0.9500 .
C135 C136 1.392(9) .
C136 C137 1.389(9) .
C136 H136 0.9500 .
C137 C138 1.379(9) .
C137 H137 0.9500 .
C138 H138 0.9500 .
O11 C144 1.205(8) .
O12 C145 1.201(8) .
O13 C151 1.224(7) .
O14 C150 1.210(8) .
N23 C143 1.344(8) .
N23 C139 1.354(8) .
N24 C145 1.378(8) .
N24 C144 1.446(8) .
N24 C142 1.462(8) .
N25 C151 1.390(8) .
N25 C150 1.400(8) .
N25 C159 1.452(8) .
N26 C158 1.333(8) .
N26 C162 1.347(8) .
C139 C140 1.365(9) .
C139 H139 0.9500 .
C140 C141 1.412(9) .
C140 H140 0.9500 .
C141 C142 1.357(9) .
C141 H141 0.9500 .
C142 C143 1.378(9) .
C143 H143 0.9500 .
C144 C155 1.477(8) .
C145 C906 1.486(8) .
C906 C147 1.395(9) .
C906 C156 1.417(8) .
C147 C148 1.389(9) .
C147 H147 0.9500 .
C148 C149 1.347(9) .
C148 H148 0.9500 .
C149 C157 1.427(9) .
C149 C150 1.509(8) .
C151 C152 1.499(8) .
C152 C153 1.347(9) .
C152 C157 1.431(8) .
C153 C154 1.418(9) .
C153 H153 0.9500 .
C154 C155 1.376(9) .
C154 H154 0.9500 .
C155 C156 1.433(9) .
C156 C157 1.400(8) .
C158 C159 1.380(8) .
C158 H158 0.9500 .
C159 C160 1.387(9) .
C160 C161 1.388(9) .
C160 H160 0.9500 .
C161 C162 1.376(9) .
C161 H161 0.9500 .
C162 H162 0.9500 .
O15 C168 1.205(8) .
O16 C169 1.217(7) .
O17 C175 1.228(7) .
O18 C174 1.215(8) .
N27 C163 1.349(8) .
N27 C167 1.360(7) .
N28 C169 1.378(8) .
N28 C168 1.435(8) .
N28 C166 1.473(7) .
N29 C174 1.399(8) .
N29 C175 1.401(8) .
N29 C183 1.455(7) .
N30 C182 1.341(7) .
N30 C186 1.347(8) .
C163 C164 1.363(9) .
C163 H163 0.9500 .
C164 C165 1.420(8) .
C164 H164 0.9500 .
C165 C166 1.359(9) .
C165 H165 0.9500 .
C166 C167 1.370(9) .
C167 H167 0.9500 .
C168 C179 1.471(8) .
C169 C170 1.487(8) .
C170 C171 1.388(9) .
C170 C180 1.418(8) .
C171 C172 1.400(9) .
C171 H171 0.9500 .
C172 C173 1.357(9) .
C172 H172 0.9500 .
C173 C181 1.420(8) .
C173 C174 1.507(8) .
C175 C176 1.503(8) .
C176 C177 1.351(9) .
C176 C181 1.428(8) .
C177 C178 1.397(9) .
C177 H177 0.9500 .
C178 C179 1.372(8) .
C178 H178 0.9500 .
C179 C180 1.433(8) .
C180 C181 1.406(8) .
C182 C183 1.384(9) .
C182 H182 0.9500 .
C183 C184 1.382(9) .
C184 C185 1.392(8) .
C184 H184 0.9500 .
C185 C186 1.365(9) .
C185 H185 0.9500 .
C186 H186 0.9500 .
C201 C202 1.3900 .
C201 C206 1.3900 .
C201 H201 0.9500 .
C202 C203 1.3900 .
C202 H202 0.9500 .
C203 C204 1.3900 .
C203 H203 0.9500 .
C204 C205 1.3900 .
C204 H204 0.9500 .
C205 C206 1.3900 .
C205 H205 0.9500 .
C206 H206 0.9500 .
C207 C208 1.3900 .
C207 C212 1.3900 .
C207 H207 0.9500 .
C208 C209 1.3900 .
C208 H208 0.9500 .
C209 C210 1.3900 .
C209 H209 0.9500 .
C210 C211 1.3900 .
C210 H210 0.9500 .
C211 C212 1.3900 .
C211 H211 0.9500 .
C212 H212 0.9500 .
C213 C214 1.3900 .
C213 C218 1.3900 .
C213 H213 0.9500 .
C214 C215 1.3900 .
C214 H214 0.9500 .
C215 C216 1.3900 .
C215 H215 0.9500 .
C216 C217 1.3900 .
C216 H216 0.9500 .
C217 C218 1.3900 .
C217 H217 0.9500 .
C218 H218 0.9500 .
C313 C314 1.3900 .
C313 C318 1.3900 .
C313 H313 0.9500 .
C314 C315 1.3900 .
C314 H314 0.9500 .
C315 C316 1.3900 .
C315 H315 0.9500 .
C316 C317 1.3900 .
C316 H316 0.9500 .
C317 C318 1.3900 .
C317 H317 0.9500 .
C318 H318 0.9500 .
C219 C220 1.3900 .
C219 C224 1.3900 .
C219 H219 0.9500 .
C220 C221 1.3900 .
C220 H220 0.9500 .
C221 C222 1.3900 .
C221 H221 0.9500 .
C222 C223 1.3900 .
C222 H222 0.9500 .
C223 C224 1.3900 .
C223 H223 0.9500 .
C224 H224 0.9500 .
C225 C226 1.3900 .
C225 C230 1.3900 .
C225 H225 0.9500 .
C226 C227 1.3900 .
C226 H226 0.9500 .
C227 C228 1.3900 .
C227 H227 0.9500 .
C228 C229 1.3900 .
C228 H228 0.9500 .
C229 C230 1.3900 .
C229 H229 0.9500 .
C230 H230 0.9500 .
C325 C326 1.3900 .
C325 C330 1.3900 .
C325 H325 0.9500 .
C326 C327 1.3900 .
C326 H326 0.9500 .
C327 C328 1.3900 .
C327 H327 0.9500 .
C328 C329 1.3900 .
C328 H328 0.9500 .
C329 C330 1.3900 .
C329 H329 0.9500 .
C330 H330 0.9500 .
C231 C232 1.3900 .
C231 C236 1.3900 .
C231 H231 0.9500 .
C232 C233 1.3900 .
C232 H232 0.9500 .
C233 C234 1.3900 .
C233 H233 0.9500 .
C234 C235 1.3900 .
C234 H234 0.9500 .
C235 C236 1.3900 .
C235 H235 0.9500 .
C236 H236 0.9500 .
C237 C238 1.3900 .
C237 C243 1.3900 .
C237 H237 0.9500 .
C238 C239 1.3900 .
C238 H238 0.9500 .
C239 C241 1.3900 .
C239 H239 0.9500 .
C241 C242 1.3900 .
C241 H241 0.9500 .
C242 C243 1.3900 .
C242 H242 0.9500 .
C243 H243 0.9500 .
C244 C245 1.3900 .
C244 C249 1.3900 .
C244 H244 0.9500 .
C245 C246 1.3900 .
C245 H245 0.9500 .
C246 C247 1.3900 .
C246 H246 0.9500 .
C247 C248 1.3900 .
C247 H247 0.9500 .
C248 C249 1.3900 .
C248 H248 0.9500 .
C249 H249 0.9500 .
C251 C252 1.3900 .
C251 C256 1.3900 .
C251 H251 0.9500 .
C252 C253 1.3900 .
C252 H252 0.9500 .
C253 C254 1.3900 .
C253 H253 0.9500 .
C254 C255 1.3900 .
C254 H254 0.9500 .
C255 C256 1.3900 .
C255 H255 0.9500 .
C256 H256 0.9500 .
C300 C302 1.353(18) .
C300 C301 1.43(2) .
C300 H300 0.9500 .
C301 C302 1.272(19) 2_775
C301 H301 0.9500 .
C302 H302 0.9500 .
C303 C304 1.295(19) .
C303 C305 1.437(18) 2_676
C303 H303 0.9500 .
C305 C304 1.43(2) .
C305 H305 0.9500 .
C304 H304 0.9500 .
Sb1 F1 1.834(7) .
Sb1 F2 1.834(7) .
Sb1 F5 1.847(8) .
Sb1 F4 1.862(7) .
Sb1 F3 1.869(6) .
Sb1 F6 1.888(8) .
Sb2 F12 1.804(11) .
Sb2 F11 1.809(10) .
Sb2 F8 1.818(10) .
Sb2 F9 1.823(8) .
Sb2 F7 1.850(10) .
Sb2 F10 1.861(9) .
Sb22 F131 1.824(16) .
Sb22 F128 1.833(16) .
Sb22 F129 1.838(16) .
Sb22 F130 1.852(16) .
Sb22 F127 1.852(16) .
Sb22 F132 1.854(16) .
Sb3 F15 1.818(13) .
Sb3 F18 1.825(15) .
Sb3 F16 1.835(15) .
Sb3 F13 1.837(15) .
Sb3 F14 1.841(14) .
Sb3 F17 1.867(15) .
Sb17 F102 1.780(10) .
Sb17 F98 1.810(11) .
Sb17 F100 1.855(12) .
Sb17 F101 1.886(13) .
Sb17 F99 1.896(13) .
Sb17 F97 1.940(12) .
Sb4 F20 1.844(11) .
Sb4 F22 1.853(9) .
Sb4 F24 1.855(10) .
Sb4 F19 1.865(11) .
Sb4 F23 1.869(12) .
Sb4 F21 1.882(10) .
Sb4' F20' 1.822(16) .
Sb4' F24' 1.827(16) .
Sb4' F21' 1.843(16) .
Sb4' F22' 1.853(16) .
Sb4' F23' 1.855(16) .
Sb4' F19' 1.861(16) .
Sb5 F30 1.811(17) .
Sb5 F25 1.814(15) .
Sb5 F27 1.829(15) .
Sb5 F29 1.850(17) .
Sb5 F28 1.896(15) .
Sb5 F26 1.904(16) .
Sb5' F28' 1.846(11) .
Sb5' F30' 1.850(12) .
Sb5' F26' 1.873(12) .
Sb5' F25' 1.898(11) .
Sb5' F29' 1.898(12) .
Sb5' F27' 1.910(13) .
Sb6 F31 1.851(7) .
Sb6 F35 1.853(8) .
Sb6 F34 1.854(8) .
Sb6 F33 1.867(8) .
Sb6 F32 1.879(8) .
Sb6 F36 1.883(8) .
Sb7 F42 1.807(10) .
Sb7 F37 1.852(8) .
Sb7 F41 1.858(10) .
Sb7 F39 1.861(9) .
Sb7 F38 1.873(8) .
Sb7 F40 1.875(9) .
Sb19 F109 1.817(14) .
Sb19 F113 1.826(14) .
Sb19 F111 1.834(14) .
Sb19 F112 1.835(14) .
Sb19 F110 1.857(15) .
Sb19 F114 1.886(14) .
Sb8 F47 1.833(11) .
Sb8 F45 1.856(12) .
Sb8 F44 1.856(12) .
Sb8 F46 1.864(12) .
Sb8 F43 1.869(12) .
Sb8 F48 1.870(11) .
Sb20 F116 1.806(17) .
Sb20 F118 1.862(17) .
Sb20 F119 1.865(18) .
Sb20 F120 1.868(18) .
Sb20 F117 1.885(18) .
Sb20 F115 1.922(17) .
Sb24 F141 1.809(14) .
Sb24 F144 1.815(14) .
Sb24 F139 1.820(14) .
Sb24 F140 1.865(14) .
Sb24 F142 1.875(14) .
Sb24 F143 1.876(14) .
Sb9 F51 1.754(17) .
Sb9 F53 1.755(17) .
Sb9 F50 1.756(17) .
Sb9 F52 1.785(17) .
Sb9 F54 1.787(17) .
Sb9 F49 1.798(17) .
Sb23 F133 1.830(17) .
Sb23 F135 1.834(17) .
Sb23 F137 1.838(17) .
Sb23 F134 1.845(17) .
Sb23 F136 1.854(17) .
Sb23 F138 1.854(17) .
Sb10 F60 1.830(17) .
Sb10 F56 1.854(16) .
Sb10 F59 1.859(16) .
Sb10 F58 1.863(16) .
Sb10 F55 1.907(16) .
Sb10 F57 1.920(16) .
Sb18 F106 1.806(17) .
Sb18 F103 1.812(17) .
Sb18 F107 1.823(18) .
Sb18 F108 1.914(19) .
Sb18 F105 1.934(17) .
Sb18 F104 1.950(17) .
Sb21 F123 1.834(16) .
Sb21 F122 1.837(16) .
Sb21 F126 1.86(2) .
Sb21 F124 1.867(17) .
Sb21 F125 1.868(13) .
Sb21 F121 1.873(16) .
Sb25 F150 1.807(15) .
Sb25 F146 1.810(15) .
Sb25 F147 1.816(15) .
Sb25 F145 1.860(15) .
Sb25 F148 1.867(16) .
Sb25 F149 1.893(15) .
Sb11 F62 1.825(15) .
Sb11 F66 1.829(16) .
Sb11 F64 1.831(16) .
Sb11 F61 1.842(16) .
Sb11 F63 1.862(15) .
Sb11 F65 1.871(16) .
Sb14 F81 1.805(16) .
Sb14 F79 1.828(18) .
Sb14 F84 1.838(17) .
Sb14 F83 1.839(16) .
Sb14 F80 1.866(17) .
Sb14 F82 1.874(17) .
Sb16 F91 1.811(15) .
Sb16 F95 1.819(16) .
Sb16 F93 1.843(16) .
Sb16 F92 1.858(15) .
Sb16 F96 1.867(14) .
Sb16 F94 1.876(15) .
Sb12 F67 1.574(14) .
Sb12 F70 1.71(2) .
Sb12 F69 1.73(3) .
Sb12 F68 1.75(2) .
Sb12 F71 1.77(3) .
Sb12 F72 1.79(2) .
Sb15 F86 1.822(19) .
Sb15 F85 1.836(18) .
Sb15 F90 1.840(19) .
Sb15 F87 1.863(18) .
Sb15 F89 1.876(18) .
Sb15 F88 1.901(16) .
Sb13 F76 1.835(18) .
Sb13 F74 1.836(18) .
Sb13 F77 1.840(18) .
Sb13 F78 1.852(19) .
Sb13 F75 1.854(19) .
Sb13 F73 1.877(18) .
N1S C1S 1.130(15) .
C1S C2S 1.452(19) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
N2S C3S 1.161(17) .
C3S C4S 1.40(2) .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
N3S C5S 1.146(15) .
C5S C6S 1.420(16) .
N3A C5A 1.158(17) .
C5A C6A 1.436(17) .
N4S C7S 1.177(17) .
C7S C8S 1.449(17) .
C8A C7A 1.443(17) .
C7A N4A 1.174(17) .
N4B C7B 1.161(18) .
C7B C8B 1.461(17) .
N4C C7C 1.178(17) .
C7C C8C 1.455(17) .
N6S C11S 1.170(17) .
C11S C12S 1.446(17) .
N6A C11A 1.201(19) .
C11A C12A 1.487(19) .
N5S C9S 1.169(19) .
C9S C10S 1.465(19) .
N5A C9A 1.175(19) .
C9A C10A 1.469(19) .
N5B C9B 1.163(17) .
C9B C10B 1.466(18) .
B1A F3A 1.353(11) .
B1A F4A 1.354(11) .
B1A F2A 1.354(11) .
B1A F1A 1.358(11) .
B1B F4B 1.346(11) .
B1B F3B 1.352(11) .
B1B F1B 1.353(11) .
B1B F2B 1.357(11) .
B1C F4C 1.359(11) .
B1C F2C 1.360(11) .
B1C F1C 1.361(11) .
B1C F3C 1.363(11) .
C307 C308 1.3900 .
C307 C312 1.3900 .
C307 H307 0.9500 .
C308 C309 1.3900 .
C308 H308 0.9500 .
C309 C310 1.3900 .
C309 H309 0.9500 .
C310 C311 1.3900 .
C310 H310 0.9500 .
C311 C312 1.3900 .
C311 H311 0.9500 .
C312 H312 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N4 Pd2 N5 C21 -1.7(6) . .
N6 Pd2 N5 C21 176.5(7) . .
N4 Pd2 N5 C25 179.7(7) . .
N6 Pd2 N5 C25 -2.0(6) . .
N9 Pd3 N8 C40 175.9(8) . .
N7 Pd3 N8 C40 -2.9(7) . .
N9 Pd3 N8 C44 -3.9(7) . .
N7 Pd3 N8 C44 177.3(8) . .
C55 N1 C1 C2 -176.8(9) . .
Pd1 N1 C1 C2 -1.0(13) . .
C6 N2 C2 C3 -7.6(19) . .
Pd1 N2 C2 C3 178.3(11) . .
C6 N2 C2 C1 -179.6(11) . .
Pd1 N2 C2 C1 6.3(14) . .
N1 C1 C2 N2 -3.1(15) . .
N1 C1 C2 C3 -174.5(13) . .
N2 C2 C3 C4 13(2) . .
C1 C2 C3 C4 -176.8(15) . .
C2 C3 C4 C5 -16(3) . .
C3 C4 C5 C6 14(3) . .
C2 N2 C6 C5 5(2) . .
Pd1 N2 C6 C5 179.5(12) . .
C2 N2 C6 C7 -176.5(11) . .
Pd1 N2 C6 C7 -2.2(15) . .
C4 C5 C6 N2 -8(3) . .
C4 C5 C6 C7 173.9(16) . .
C8 N3 C7 C6 -179.5(9) . .
Pd1 N3 C7 C6 -7.5(13) . .
N2 C6 C7 N3 6.7(17) . .
C5 C6 C7 N3 -175.3(15) . .
C7 N3 C8 C9 50.4(11) . .
Pd1 N3 C8 C9 -120.1(6) . .
C7 N3 C8 C13 -133.3(8) . .
Pd1 N3 C8 C13 56.2(8) . .
C13 C8 C9 C10 0.0 . .
N3 C8 C9 C10 176.3(7) . .
C8 C9 C10 C11 0.0 . .
C9 C10 C11 C12 0.0 . .
C9 C10 C11 O1 178.0(7) . .
C14 O1 C11 C12 -127.0(7) . .
C14 O1 C11 C10 55.0(9) . .
C10 C11 C12 C13 0.0 . .
O1 C11 C12 C13 -178.0(7) . .
C11 C12 C13 C8 0.0 . .
C9 C8 C13 C12 0.0 . .
N3 C8 C13 C12 -176.4(7) . .
C11 O1 C14 C15 -160.9(6) . .
C11 O1 C14 C19 23.9(10) . .
O1 C14 C15 C16 -175.4(7) . .
C19 C14 C15 C16 0.0 . .
C14 C15 C16 C17 0.0 . .
C15 C16 C17 C18 0.0 . .
C15 C16 C17 N4 177.2(7) . .
C20 N4 C17 C16 43.5(9) . .
Pd2 N4 C17 C16 -129.4(5) . .
C20 N4 C17 C18 -139.3(6) . .
Pd2 N4 C17 C18 47.8(7) . .
C16 C17 C18 C19 0.0 . .
N4 C17 C18 C19 -177.3(6) . .
C17 C18 C19 C14 0.0 . .
O1 C14 C19 C18 175.1(7) . .
C15 C14 C19 C18 0.0 . .
C17 N4 C20 C21 -176.2(6) . .
Pd2 N4 C20 C21 -2.6(9) . .
C25 N5 C21 C22 -1.4(13) . .
Pd2 N5 C21 C22 -180.0(8) . .
C25 N5 C21 C20 179.4(7) . .
Pd2 N5 C21 C20 0.8(9) . .
N4 C20 C21 N5 1.3(10) . .
N4 C20 C21 C22 -177.9(9) . .
N5 C21 C22 C23 0.1(17) . .
C20 C21 C22 C23 179.2(10) . .
C21 C22 C23 C24 1.9(18) . .
C22 C23 C24 C25 -2.7(17) . .
C21 N5 C25 C24 0.7(12) . .
Pd2 N5 C25 C24 179.2(7) . .
C21 N5 C25 C26 -178.5(7) . .
Pd2 N5 C25 C26 0.1(9) . .
C23 C24 C25 N5 1.4(14) . .
C23 C24 C25 C26 -179.6(9) . .
C27 N6 C26 C25 -177.2(6) . .
Pd2 N6 C26 C25 -4.8(9) . .
N5 C25 C26 N6 3.3(10) . .
C24 C25 C26 N6 -175.8(8) . .
C26 N6 C27 C28 49.9(9) . .
Pd2 N6 C27 C28 -121.2(5) . .
C26 N6 C27 C32 -130.8(7) . .
Pd2 N6 C27 C32 58.0(7) . .
C32 C27 C28 C29 0.0 . .
N6 C27 C28 C29 179.2(7) . .
C27 C28 C29 C30 0.0 . .
C33 O2 C30 C29 64.4(12) . .
C33 O2 C30 C31 -121.6(9) . .
C28 C29 C30 O2 173.8(7) . .
C28 C29 C30 C31 0.0 . .
O2 C30 C31 C32 -174.1(7) . .
C29 C30 C31 C32 0.0 . .
C30 C31 C32 C27 0.0 . .
C28 C27 C32 C31 0.0 . .
N6 C27 C32 C31 -179.3(7) . .
C30 O2 C33 C34 -162.2(8) . .
C30 O2 C33 C38 17.7(14) . .
O2 C33 C34 C35 179.9(9) . .
C38 C33 C34 C35 0.0 . .
C33 C34 C35 C36 0.0 . .
C34 C35 C36 C37 0.0 . .
C34 C35 C36 N7 175.8(8) . .
C39 N7 C36 C35 46.8(11) . .
Pd3 N7 C36 C35 -126.4(6) . .
C39 N7 C36 C37 -137.4(9) . .
Pd3 N7 C36 C37 49.4(9) . .
C35 C36 C37 C38 0.0 . .
N7 C36 C37 C38 -175.8(8) . .
C36 C37 C38 C33 0.0 . .
O2 C33 C38 C37 -179.9(10) . .
C34 C33 C38 C37 0.0 . .
C36 N7 C39 C40 -175.4(8) . .
Pd3 N7 C39 C40 -1.4(12) . .
C44 N8 C40 C41 2.7(15) . .
Pd3 N8 C40 C41 -177.1(8) . .
C44 N8 C40 C39 -177.4(9) . .
Pd3 N8 C40 C39 2.8(11) . .
N7 C39 C40 N8 -0.7(14) . .
N7 C39 C40 C41 179.2(11) . .
N8 C40 C41 C42 -2.0(17) . .
C39 C40 C41 C42 178.1(11) . .
C40 C41 C42 C43 0.5(17) . .
C41 C42 C43 C44 0.2(17) . .
C40 N8 C44 C43 -1.9(14) . .
Pd3 N8 C44 C43 177.9(7) . .
C40 N8 C44 C45 -175.7(9) . .
Pd3 N8 C44 C45 4.1(11) . .
C42 C43 C44 N8 0.5(15) . .
C42 C43 C44 C45 173.1(10) . .
C46 N9 C45 C44 -178.8(8) . .
Pd3 N9 C45 C44 -1.3(11) . .
N8 C44 C45 N9 -1.6(13) . .
C43 C44 C45 N9 -174.8(9) . .
C45 N9 C46 C47 58.3(10) . .
Pd3 N9 C46 C47 -118.8(5) . .
C45 N9 C46 C51 -127.6(8) . .
Pd3 N9 C46 C51 55.3(7) . .
C51 C46 C47 C48 0.0 . .
N9 C46 C47 C48 174.1(6) . .
C46 C47 C48 C49 0.0 . .
C52 O3 C49 C50 -128.3(8) . .
C52 O3 C49 C48 55.7(10) . .
C47 C48 C49 O3 176.0(7) . .
C47 C48 C49 C50 0.0 . .
O3 C49 C50 C51 -176.1(6) . .
C48 C49 C50 C51 0.0 . .
C49 C50 C51 C46 0.0 . .
C47 C46 C51 C50 0.0 . .
N9 C46 C51 C50 -174.2(6) . .
C49 O3 C52 C53 24.9(15) . .
C49 O3 C52 C57 -155.2(10) . .
C57 C52 C53 C54 -2.3(17) . .
O3 C52 C53 C54 177.5(10) . .
C52 C53 C54 C55 0.9(15) . .
C53 C54 C55 C56 0.0(15) . .
C53 C54 C55 N1 -176.4(9) . .
C1 N1 C55 C56 49.5(14) . .
Pd1 N1 C55 C56 -125.6(9) . .
C1 N1 C55 C54 -134.0(10) . .
Pd1 N1 C55 C54 50.8(12) . .
C54 C55 C56 C57 0.4(17) . .
N1 C55 C56 C57 176.8(11) . .
C55 C56 C57 C52 -2(2) . .
C53 C52 C57 C56 3(2) . .
O3 C52 C57 C56 -177.1(12) . .
N10 Pd4 N11 C59 -4.0(7) . .
N12 Pd4 N11 C59 174.7(7) . .
N10 Pd4 N11 C63 -179.6(8) . .
N12 Pd4 N11 C63 -0.9(7) . .
C112 N10 C58 C59 -174.7(8) . .
Pd4 N10 C58 C59 -0.9(11) . .
C63 N11 C59 C60 -3.7(14) . .
Pd4 N11 C59 C60 -179.3(7) . .
C63 N11 C59 C58 -180.0(8) . .
Pd4 N11 C59 C58 4.4(10) . .
N10 C58 C59 N11 -2.0(12) . .
N10 C58 C59 C60 -178.0(10) . .
N11 C59 C60 C61 2.2(16) . .
C58 C59 C60 C61 177.7(10) . .
C59 C60 C61 C62 1.4(17) . .
C60 C61 C62 C63 -3.3(17) . .
C59 N11 C63 C62 1.7(14) . .
Pd4 N11 C63 C62 177.3(7) . .
C59 N11 C63 C64 -176.7(8) . .
Pd4 N11 C63 C64 -1.1(10) . .
C61 C62 C63 N11 1.8(15) . .
C61 C62 C63 C64 179.9(10) . .
C65 N12 C64 C63 -176.7(7) . .
Pd4 N12 C64 C63 -4.4(10) . .
N11 C63 C64 N12 3.7(12) . .
C62 C63 C64 N12 -174.5(9) . .
C64 N12 C65 C66 53.5(9) . .
Pd4 N12 C65 C66 -117.6(5) . .
C64 N12 C65 C70 -127.5(7) . .
Pd4 N12 C65 C70 61.4(7) . .
C70 C65 C66 C67 0.0 . .
N12 C65 C66 C67 179.0(6) . .
C65 C66 C67 C68 0.0 . .
C66 C67 C68 C69 0.0 . .
C66 C67 C68 O4 175.3(6) . .
C71 O4 C68 C69 -127.0(7) . .
C71 O4 C68 C67 57.7(10) . .
C67 C68 C69 C70 0.0 . .
O4 C68 C69 C70 -175.3(6) . .
C68 C69 C70 C65 0.0 . .
C66 C65 C70 C69 0.0 . .
N12 C65 C70 C69 -179.0(6) . .
C68 O4 C71 C72 23.9(11) . .
C68 O4 C71 C76 -160.8(6) . .
O4 C71 C72 C73 175.2(8) . .
C76 C71 C72 C73 0.0 . .
C71 C72 C73 C74 0.0 . .
C72 C73 C74 C75 0.0 . .
C72 C73 C74 N13 -173.9(7) . .
C77 N13 C74 C73 -142.7(7) . .
Pd6 N13 C74 C73 40.2(8) . .
C77 N13 C74 C75 43.5(10) . .
Pd6 N13 C74 C75 -133.6(5) . .
C73 C74 C75 C76 0.0 . .
N13 C74 C75 C76 173.6(7) . .
C74 C75 C76 C71 0.0 . .
O4 C71 C76 C75 -175.5(7) . .
C72 C71 C76 C75 0.0 . .
C74 N13 C77 C78 -176.2(8) . .
Pd6 N13 C77 C78 1.3(11) . .
C82 N14 C78 C79 2.9(17) . .
Pd6 N14 C78 C79 -177.1(8) . .
C82 N14 C78 C77 -178.1(9) . .
Pd6 N14 C78 C77 1.8(12) . .
N13 C77 C78 N14 -1.9(13) . .
N13 C77 C78 C79 177.0(11) . .
N14 C78 C79 C80 -3.1(19) . .
C77 C78 C79 C80 178.2(12) . .
C78 C79 C80 C81 0(2) . .
C79 C80 C81 C82 3(2) . .
C78 N14 C82 C81 0.5(16) . .
Pd6 N14 C82 C81 -179.4(9) . .
C78 N14 C82 C83 -178.6(9) . .
Pd6 N14 C82 C83 1.4(12) . .
C80 C81 C82 N14 -3.7(19) . .
C80 C81 C82 C83 175.3(13) . .
C84 N15 C83 C82 179.0(8) . .
Pd6 N15 C83 C82 -4.2(11) . .
N14 C82 C83 N15 2.0(13) . .
C81 C82 C83 N15 -177.0(11) . .
C83 N15 C84 C85 55.2(12) . .
Pd6 N15 C84 C85 -121.1(8) . .
C83 N15 C84 C89 -126.4(9) . .
Pd6 N15 C84 C89 57.3(10) . .
C89 C84 C85 C86 -0.3(14) . .
N15 C84 C85 C86 178.0(9) . .
C84 C85 C86 C87 -1.4(15) . .
C90 O5 C87 C86 60.6(14) . .
C90 O5 C87 C88 -124.4(11) . .
C85 C86 C87 O5 175.7(9) . .
C85 C86 C87 C88 0.7(15) . .
O5 C87 C88 C89 -173.4(9) . .
C86 C87 C88 C89 1.8(15) . .
C85 C84 C89 C88 2.7(14) . .
N15 C84 C89 C88 -175.7(8) . .
C87 C88 C89 C84 -3.4(15) . .
C87 O5 C90 C91 -164.2(11) . .
C87 O5 C90 C95 22.1(17) . .
O5 C90 C91 C92 -173.3(12) . .
C95 C90 C91 C92 1(2) . .
C90 C91 C92 C93 -2(2) . .
C91 C92 C93 C94 -0.5(19) . .
C91 C92 C93 N16 179.5(12) . .
C96 N16 C93 C94 -132.3(12) . .
Pd5 N16 C93 C94 58.4(14) . .
C96 N16 C93 C92 47.6(18) . .
Pd5 N16 C93 C92 -121.6(11) . .
C92 C93 C94 C95 3.6(17) . .
N16 C93 C94 C95 -176.4(10) . .
C93 C94 C95 C90 -4.4(17) . .
O5 C90 C95 C94 175.6(11) . .
C91 C90 C95 C94 2.2(18) . .
C93 N16 C96 C97 -170.0(11) . .
Pd5 N16 C96 C97 0.4(14) . .
C101 N17 C97 C98 -1.3(17) . .
Pd5 N17 C97 C98 179.4(9) . .
C101 N17 C97 C96 -177.0(10) . .
Pd5 N17 C97 C96 3.7(13) . .
N16 C96 C97 N17 -2.6(16) . .
N16 C96 C97 C98 -177.7(12) . .
N17 C97 C98 C99 -0.2(18) . .
C96 C97 C98 C99 174.4(12) . .
C97 C98 C99 C100 1.1(19) . .
C98 C99 C100 C101 -0.4(18) . .
C97 N17 C101 C100 2.0(16) . .
Pd5 N17 C101 C100 -178.7(8) . .
C97 N17 C101 C102 -176.2(10) . .
Pd5 N17 C101 C102 3.1(12) . .
C99 C100 C101 N17 -1.1(17) . .
C99 C100 C101 C102 176.8(11) . .
C103 N18 C102 C101 -176.8(8) . .
Pd5 N18 C102 C101 -3.6(12) . .
N17 C101 C102 N18 0.6(14) . .
C100 C101 C102 N18 -177.4(11) . .
C102 N18 C103 C104 52.3(11) . .
Pd5 N18 C103 C104 -119.8(6) . .
C102 N18 C103 C108 -132.5(8) . .
Pd5 N18 C103 C108 55.4(8) . .
C108 C103 C104 C105 0.0 . .
N18 C103 C104 C105 175.2(7) . .
C103 C104 C105 C106 0.0 . .
C109 O6 C106 C107 -124.8(7) . .
C109 O6 C106 C105 59.9(10) . .
C104 C105 C106 O6 175.2(8) . .
C104 C105 C106 C107 0.0 . .
O6 C106 C107 C108 -175.3(7) . .
C105 C106 C107 C108 0.0 . .
C106 C107 C108 C103 0.0 . .
C104 C103 C108 C107 0.0 . .
N18 C103 C108 C107 -175.3(7) . .
C106 O6 C109 C110 27.4(11) . .
C106 O6 C109 C114 -157.9(6) . .
C114 C109 C110 C111 0.0 . .
O6 C109 C110 C111 174.6(8) . .
C109 C110 C111 C112 0.0 . .
C110 C111 C112 C113 0.0 . .
C110 C111 C112 N10 -173.3(7) . .
C58 N10 C112 C111 -140.2(8) . .
Pd4 N10 C112 C111 47.0(8) . .
C58 N10 C112 C113 46.5(11) . .
Pd4 N10 C112 C113 -126.3(5) . .
C111 C112 C113 C114 0.0 . .
N10 C112 C113 C114 173.2(7) . .
C112 C113 C114 C109 0.0 . .
C110 C109 C114 C113 0.0 . .
O6 C109 C114 C113 -174.9(8) . .
C119 N19 C115 C116 3.4(15) . .
Pd1 N19 C115 C116 -176.5(8) . .
N19 C115 C116 C117 3.1(17) . .
C115 C116 C117 C118 -6.6(16) . .
C116 C117 C118 C119 3.8(16) . .
C116 C117 C118 N20 -177.7(9) . .
C121 N20 C118 C117 77.3(12) . .
C120 N20 C118 C117 -97.4(11) . .
C121 N20 C118 C119 -104.2(10) . .
C120 N20 C118 C119 81.2(10) . .
C115 N19 C119 C118 -6.3(14) . .
Pd1 N19 C119 C118 173.6(7) . .
C117 C118 C119 N19 2.6(15) . .
N20 C118 C119 N19 -175.9(8) . .
C121 N20 C120 O7 179.0(9) . .
C118 N20 C120 O7 -6.9(12) . .
C121 N20 C120 C131 -5.3(13) . .
C118 N20 C120 C131 168.8(8) . .
C120 N20 C121 O8 -179.2(9) . .
C118 N20 C121 O8 6.8(13) . .
C120 N20 C121 C122 1.7(14) . .
C118 N20 C121 C122 -172.3(8) . .
O8 C121 C122 C123 1.6(16) . .
N20 C121 C122 C123 -179.4(9) . .
O8 C121 C122 C132 -175.3(9) . .
N20 C121 C122 C132 3.7(14) . .
C132 C122 C123 C124 2.3(16) . .
C121 C122 C123 C124 -174.6(10) . .
C122 C123 C124 C125 0.6(16) . .
C123 C124 C125 C133 -3.1(15) . .
C123 C124 C125 C126 174.6(10) . .
C127 N21 C126 O10 175.1(10) . .
C135 N21 C126 O10 -3.5(14) . .
C127 N21 C126 C125 -9.2(14) . .
C135 N21 C126 C125 172.2(8) . .
C124 C125 C126 O10 3.4(16) . .
C133 C125 C126 O10 -178.9(10) . .
C124 C125 C126 N21 -172.3(9) . .
C133 C125 C126 N21 5.4(13) . .
C126 N21 C127 O9 -173.2(10) . .
C135 N21 C127 O9 5.4(13) . .
C126 N21 C127 C128 6.6(14) . .
C135 N21 C127 C128 -174.8(8) . .
O9 C127 C128 C129 -1.2(16) . .
N21 C127 C128 C129 178.9(9) . .
O9 C127 C128 C133 179.7(9) . .
N21 C127 C128 C133 -0.1(14) . .
C133 C128 C129 C130 4.1(16) . .
C127 C128 C129 C130 -174.9(10) . .
C128 C129 C130 C131 0.8(16) . .
C129 C130 C131 C132 -3.0(15) . .
C129 C130 C131 C120 175.3(10) . .
O7 C120 C131 C130 0.7(15) . .
N20 C120 C131 C130 -174.8(9) . .
O7 C120 C131 C132 179.0(9) . .
N20 C120 C131 C132 3.5(13) . .
C123 C122 C132 C133 -2.6(14) . .
C121 C122 C132 C133 174.3(9) . .
C123 C122 C132 C131 177.8(10) . .
C121 C122 C132 C131 -5.3(14) . .
C130 C131 C132 C133 0.2(14) . .
C120 C131 C132 C133 -178.1(9) . .
C130 C131 C132 C122 179.8(9) . .
C120 C131 C132 C122 1.6(14) . .
C122 C132 C133 C125 0.1(13) . .
C131 C132 C133 C125 179.8(9) . .
C122 C132 C133 C128 -175.2(9) . .
C131 C132 C133 C128 4.5(13) . .
C124 C125 C133 C132 2.7(14) . .
C126 C125 C133 C132 -174.9(9) . .
C124 C125 C133 C128 177.9(9) . .
C126 C125 C133 C128 0.2(14) . .
C129 C128 C133 C132 -6.8(15) . .
C127 C128 C133 C132 172.3(9) . .
C129 C128 C133 C125 178.0(10) . .
C127 C128 C133 C125 -2.9(14) . .
C138 N22 C134 C135 -4.4(14) . .
Pd4 N22 C134 C135 171.7(7) . .
N22 C134 C135 C136 2.1(14) . .
N22 C134 C135 N21 -175.8(8) . .
C127 N21 C135 C134 -102.6(10) . .
C126 N21 C135 C134 76.2(11) . .
C127 N21 C135 C136 79.6(12) . .
C126 N21 C135 C136 -101.7(11) . .
C134 C135 C136 C137 -0.3(16) . .
N21 C135 C136 C137 177.5(9) . .
C135 C136 C137 C138 0.8(17) . .
C134 N22 C138 C137 5.0(16) . .
Pd4 N22 C138 C137 -171.0(8) . .
C136 C137 C138 N22 -3.0(17) . .
C143 N23 C139 C140 -1.0(16) . .
Pd2 N23 C139 C140 -169.9(9) . .
N23 C139 C140 C141 1.0(17) . .
C139 C140 C141 C142 -1.2(17) . .
C140 C141 C142 C143 1.5(16) . .
C140 C141 C142 N24 178.8(9) . .
C145 N24 C142 C141 -106.0(10) . .
C144 N24 C142 C141 79.1(12) . .
C145 N24 C142 C143 71.4(11) . .
C144 N24 C142 C143 -103.5(10) . .
C139 N23 C143 C142 1.3(15) . .
Pd2 N23 C143 C142 170.3(8) . .
C141 C142 C143 N23 -1.6(16) . .
N24 C142 C143 N23 -179.0(9) . .
C145 N24 C144 O11 -171.5(9) . .
C142 N24 C144 O11 2.9(12) . .
C145 N24 C144 C155 13.0(13) . .
C142 N24 C144 C155 -172.6(8) . .
C144 N24 C145 O12 172.6(9) . .
C142 N24 C145 O12 -1.7(13) . .
C144 N24 C145 C906 -13.6(13) . .
C142 N24 C145 C906 172.0(7) . .
O12 C145 C906 C147 2.0(14) . .
N24 C145 C906 C147 -171.6(8) . .
O12 C145 C906 C156 178.8(8) . .
N24 C145 C906 C156 5.1(12) . .
C156 C906 C147 C148 -1.5(13) . .
C145 C906 C147 C148 175.3(8) . .
C906 C147 C148 C149 0.8(15) . .
C147 C148 C149 C157 0.5(15) . .
C147 C148 C149 C150 -175.8(9) . .
C151 N25 C150 O14 -179.7(8) . .
C159 N25 C150 O14 1.8(12) . .
C151 N25 C150 C149 3.3(12) . .
C159 N25 C150 C149 -175.2(7) . .
C148 C149 C150 O14 1.5(14) . .
C157 C149 C150 O14 -174.9(9) . .
C148 C149 C150 N25 178.3(8) . .
C157 C149 C150 N25 1.9(12) . .
C150 N25 C151 O13 177.9(8) . .
C159 N25 C151 O13 -3.6(11) . .
C150 N25 C151 C152 -4.3(12) . .
C159 N25 C151 C152 174.2(7) . .
O13 C151 C152 C153 2.2(13) . .
N25 C151 C152 C153 -175.6(8) . .
O13 C151 C152 C157 177.8(8) . .
N25 C151 C152 C157 -0.1(11) . .
C157 C152 C153 C154 -0.7(15) . .
C151 C152 C153 C154 174.8(9) . .
C152 C153 C154 C155 -0.1(15) . .
C153 C154 C155 C156 2.2(15) . .
C153 C154 C155 C144 -176.6(9) . .
O11 C144 C155 C154 0.0(16) . .
N24 C144 C155 C154 175.2(8) . .
O11 C144 C155 C156 -178.8(9) . .
N24 C144 C155 C156 -3.6(13) . .
C147 C906 C156 C157 0.9(12) . .
C145 C906 C156 C157 -175.9(8) . .
C147 C906 C156 C155 179.8(8) . .
C145 C906 C156 C155 3.1(12) . .
C154 C155 C156 C157 -3.5(14) . .
C144 C155 C156 C157 175.3(8) . .
C154 C155 C156 C906 177.5(9) . .
C144 C155 C156 C906 -3.7(13) . .
C906 C156 C157 C149 0.4(12) . .
C155 C156 C157 C149 -178.6(8) . .
C906 C156 C157 C152 -178.3(7) . .
C155 C156 C157 C152 2.7(12) . .
C148 C149 C157 C156 -1.1(13) . .
C150 C149 C157 C156 175.2(8) . .
C148 C149 C157 C152 177.6(9) . .
C150 C149 C157 C152 -6.0(13) . .
C153 C152 C157 C156 -0.7(13) . .
C151 C152 C157 C156 -176.2(8) . .
C153 C152 C157 C149 -179.4(9) . .
C151 C152 C157 C149 5.1(12) . .
C162 N26 C158 C159 -4.3(14) . .
Pd5 N26 C158 C159 170.4(7) . .
N26 C158 C159 C160 1.5(14) . .
N26 C158 C159 N25 -174.9(8) . .
C151 N25 C159 C158 79.3(10) . .
C150 N25 C159 C158 -102.0(10) . .
C151 N25 C159 C160 -97.0(10) . .
C150 N25 C159 C160 81.7(10) . .
C158 C159 C160 C161 0.9(14) . .
N25 C159 C160 C161 177.2(8) . .
C159 C160 C161 C162 -0.4(15) . .
C158 N26 C162 C161 4.8(14) . .
Pd5 N26 C162 C161 -169.6(7) . .
C160 C161 C162 N26 -2.4(15) . .
C167 N27 C163 C164 -0.1(13) . .
Pd3 N27 C163 C164 -175.3(7) . .
N27 C163 C164 C165 3.3(14) . .
C163 C164 C165 C166 -4.6(13) . .
C164 C165 C166 C167 3.0(14) . .
C164 C165 C166 N28 -179.8(8) . .
C169 N28 C166 C165 75.8(11) . .
C168 N28 C166 C165 -98.7(10) . .
C169 N28 C166 C167 -106.9(10) . .
C168 N28 C166 C167 78.7(11) . .
C163 N27 C167 C166 -1.6(13) . .
Pd3 N27 C167 C166 173.6(7) . .
C165 C166 C167 N27 0.0(15) . .
N28 C166 C167 N27 -177.2(8) . .
C169 N28 C168 O15 -179.1(10) . .
C166 N28 C168 O15 -5.3(13) . .
C169 N28 C168 C179 2.4(14) . .
C166 N28 C168 C179 176.1(8) . .
C168 N28 C169 O16 179.6(10) . .
C166 N28 C169 O16 5.9(14) . .
C168 N28 C169 C170 -2.4(15) . .
C166 N28 C169 C170 -176.1(8) . .
O16 C169 C170 C171 -5.7(17) . .
N28 C169 C170 C171 176.3(10) . .
O16 C169 C170 C180 -178.1(10) . .
N28 C169 C170 C180 3.9(14) . .
C180 C170 C171 C172 -4.3(16) . .
C169 C170 C171 C172 -176.7(10) . .
C170 C171 C172 C173 2.4(17) . .
C171 C172 C173 C181 -0.6(17) . .
C171 C172 C173 C174 175.0(10) . .
C175 N29 C174 O18 -179.3(9) . .
C183 N29 C174 O18 -2.4(13) . .
C175 N29 C174 C173 0.3(14) . .
C183 N29 C174 C173 177.2(8) . .
C172 C173 C174 O18 1.6(16) . .
C181 C173 C174 O18 177.2(9) . .
C172 C173 C174 N29 -178.0(9) . .
C181 C173 C174 N29 -2.4(14) . .
C174 N29 C175 O17 -179.8(9) . .
C183 N29 C175 O17 3.4(13) . .
C174 N29 C175 C176 1.2(14) . .
C183 N29 C175 C176 -175.6(7) . .
O17 C175 C176 C177 -0.9(15) . .
N29 C175 C176 C177 178.1(9) . .
O17 C175 C176 C181 -179.7(9) . .
N29 C175 C176 C181 -0.7(13) . .
C181 C176 C177 C178 1.9(15) . .
C175 C176 C177 C178 -176.8(9) . .
C176 C177 C178 C179 -1.2(16) . .
C177 C178 C179 C180 1.0(15) . .
C177 C178 C179 C168 176.2(9) . .
O15 C168 C179 C178 2.3(16) . .
N28 C168 C179 C178 -179.2(9) . .
O15 C168 C179 C180 177.6(10) . .
N28 C168 C179 C180 -3.9(14) . .
C171 C170 C180 C181 4.4(15) . .
C169 C170 C180 C181 176.9(9) . .
C171 C170 C180 C179 -178.3(10) . .
C169 C170 C180 C179 -5.9(15) . .
C178 C179 C180 C181 -1.5(15) . .
C168 C179 C180 C181 -176.8(9) . .
C178 C179 C180 C170 -178.8(10) . .
C168 C179 C180 C170 5.9(15) . .
C170 C180 C181 C173 -2.7(14) . .
C179 C180 C181 C173 180.0(9) . .
C170 C180 C181 C176 179.6(9) . .
C179 C180 C181 C176 2.2(14) . .
C172 C173 C181 C180 0.8(15) . .
C174 C173 C181 C180 -174.7(9) . .
C172 C173 C181 C176 178.5(10) . .
C174 C173 C181 C176 3.0(14) . .
C177 C176 C181 C180 -2.5(14) . .
C175 C176 C181 C180 176.3(9) . .
C177 C176 C181 C173 179.8(9) . .
C175 C176 C181 C173 -1.4(14) . .
C186 N30 C182 C183 -4.4(14) . .
Pd6 N30 C182 C183 169.7(7) . .
N30 C182 C183 C184 3.1(14) . .
N30 C182 C183 N29 -177.2(8) . .
C174 N29 C183 C184 -97.2(10) . .
C175 N29 C183 C184 80.0(11) . .
C174 N29 C183 C182 83.1(10) . .
C175 N29 C183 C182 -99.8(10) . .
C182 C183 C184 C185 0.0(14) . .
N29 C183 C184 C185 -179.7(8) . .
C183 C184 C185 C186 -1.7(14) . .
C182 N30 C186 C185 2.6(14) . .
Pd6 N30 C186 C185 -171.3(7) . .
C184 C185 C186 N30 0.5(15) . .
C206 C201 C202 C203 0.0 . .
C201 C202 C203 C204 0.0 . .
C202 C203 C204 C205 0.0 . .
C203 C204 C205 C206 0.0 . .
C204 C205 C206 C201 0.0 . .
C202 C201 C206 C205 0.0 . .
C212 C207 C208 C209 0.0 . .
C207 C208 C209 C210 0.0 . .
C208 C209 C210 C211 0.0 . .
C209 C210 C211 C212 0.0 . .
C210 C211 C212 C207 0.0 . .
C208 C207 C212 C211 0.0 . .
C218 C213 C214 C215 0.0 . .
C213 C214 C215 C216 0.0 . .
C214 C215 C216 C217 0.0 . .
C215 C216 C217 C218 0.0 . .
C216 C217 C218 C213 0.0 . .
C214 C213 C218 C217 0.0 . .
C318 C313 C314 C315 0.0 . .
C313 C314 C315 C316 0.0 . .
C314 C315 C316 C317 0.0 . .
C315 C316 C317 C318 0.0 . .
C316 C317 C318 C313 0.0 . .
C314 C313 C318 C317 0.0 . .
C224 C219 C220 C221 0.0 . .
C219 C220 C221 C222 0.0 . .
C220 C221 C222 C223 0.0 . .
C221 C222 C223 C224 0.0 . .
C222 C223 C224 C219 0.0 . .
C220 C219 C224 C223 0.0 . .
C230 C225 C226 C227 0.0 . .
C225 C226 C227 C228 0.0 . .
C226 C227 C228 C229 0.0 . .
C227 C228 C229 C230 0.0 . .
C228 C229 C230 C225 0.0 . .
C226 C225 C230 C229 0.0 . .
C330 C325 C326 C327 0.0 . .
C325 C326 C327 C328 0.0 . .
C326 C327 C328 C329 0.0 . .
C327 C328 C329 C330 0.0 . .
C328 C329 C330 C325 0.0 . .
C326 C325 C330 C329 0.0 . .
C236 C231 C232 C233 0.0 . .
C231 C232 C233 C234 0.0 . .
C232 C233 C234 C235 0.0 . .
C233 C234 C235 C236 0.0 . .
C234 C235 C236 C231 0.0 . .
C232 C231 C236 C235 0.0 . .
C243 C237 C238 C239 0.0 . .
C237 C238 C239 C241 0.0 . .
C238 C239 C241 C242 0.0 . .
C239 C241 C242 C243 0.0 . .
C241 C242 C243 C237 0.0 . .
C238 C237 C243 C242 0.0 . .
C249 C244 C245 C246 0.0 . .
C244 C245 C246 C247 0.0 . .
C245 C246 C247 C248 0.0 . .
C246 C247 C248 C249 0.0 . .
C247 C248 C249 C244 0.0 . .
C245 C244 C249 C248 0.0 . .
C256 C251 C252 C253 0.0 . .
C251 C252 C253 C254 0.0 . .
C252 C253 C254 C255 0.0 . .
C253 C254 C255 C256 0.0 . .
C254 C255 C256 C251 0.0 . .
C252 C251 C256 C255 0.0 . .
C302 C300 C301 C302 -0.8(18) . 2_775
C301 C300 C302 C301 0.8(18) . 2_775
C305 C303 C304 C305 -1(2) 2_676 .
C303 C305 C304 C303 1.3(18) 2_676 .
C312 C307 C308 C309 0.0 . .
C307 C308 C309 C310 0.0 . .
C308 C309 C310 C311 0.0 . .
C309 C310 C311 C312 0.0 . .
C310 C311 C312 C307 0.0 . .
C308 C307 C312 C311 0.0 . .
