#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/86/4318608.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_4318608
loop_
_publ_author_name
'Andrew J. Baer'
'Bryan D. Koivisto'
'Adrien P. Côté'
'Nicholas J. Taylor'
'Garry S. Hanan'
'Hélène Nierengarten'
'Alain Van Dorsselaer'
_publ_section_title
;
 Dynamic Behavior in Diplatinum Metalloreceptors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4987
_journal_page_last               4989
_journal_paper_doi               10.1021/ic0256819
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C150 H198 F48 N21 O11 P16 Pt4'
_chemical_formula_weight         5104.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.158(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2383(14)
_cell_length_b                   31.882(3)
_cell_length_c                   38.187(3)
_cell_measurement_reflns_used    8356
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.4
_cell_volume                     19770(3)
_computing_cell_refinement       SAINTPLUS
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       Omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            100478
_diffrn_reflns_theta_full        24.75
_diffrn_reflns_theta_max         24.75
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    3.308
_exptl_absorpt_correction_T_max  0.8619
_exptl_absorpt_correction_T_min  0.4334
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Needle prism'
_exptl_crystal_F_000             10104
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.335
_refine_diff_density_min         -1.871
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.292
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2202
_refine_ls_number_reflns         33704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.292
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                23767
_reflns_number_total             33704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0256819_s2.cif
_cod_data_source_block           pt9292m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        19769(3)
_cod_original_formula_sum        'C131 H198 C19 F48 N21 O11 P16 Pt4'
_cod_database_code               4318608
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.24375(3) 0.767030(12) 0.143489(10) 0.03501(11) Uani 1 1 d . . .
Pt2 Pt 0.31788(3) 0.724213(13) 0.430939(10) 0.03775(12) Uani 1 1 d . . .
P1 P 0.20262(18) 0.72777(9) 0.09728(7) 0.0417(7) Uani 1 1 d . . .
P2 P 0.2964(2) 0.82215(9) 0.11405(7) 0.0451(8) Uani 1 1 d . . .
P3 P 0.18122(18) 0.70888(9) 0.43654(8) 0.0456(8) Uani 1 1 d . . .
P4 P 0.30847(18) 0.79094(9) 0.45168(8) 0.0465(8) Uani 1 1 d . . .
N1 N 0.1970(5) 0.7205(2) 0.1772(2) 0.041(2) Uani 1 1 d . . .
C2 C 0.2476(6) 0.6915(3) 0.1895(2) 0.037(3) Uani 1 1 d . . .
H2 H 0.2987 0.6882 0.1789 0.044 Uiso 1 1 calc R . .
C3 C 0.2279(7) 0.6658(3) 0.2172(3) 0.043(3) Uani 1 1 d . . .
C4 C 0.1500(7) 0.6696(3) 0.2318(3) 0.054(3) Uani 1 1 d . . .
H4 H 0.1341 0.6521 0.2500 0.064 Uiso 1 1 calc R . .
C5 C 0.0965(7) 0.6994(3) 0.2191(3) 0.053(3) Uani 1 1 d . . .
H5 H 0.0448 0.7027 0.2292 0.063 Uiso 1 1 calc R . .
C6 C 0.1194(6) 0.7240(3) 0.1918(3) 0.043(3) Uani 1 1 d . . .
H6 H 0.0823 0.7435 0.1828 0.051 Uiso 1 1 calc R . .
N7 N 0.2856(5) 0.6377(3) 0.2304(2) 0.046(2) Uani 1 1 d . . .
H7 H 0.2842 0.6327 0.2525 0.055 Uiso 1 1 calc R . .
C8 C 0.3436(7) 0.6176(3) 0.2114(3) 0.051(3) Uani 1 1 d . . .
O9 O 0.3503(6) 0.6215(2) 0.1800(2) 0.071(3) Uani 1 1 d . . .
C10 C 0.3975(7) 0.5901(3) 0.2322(3) 0.047(3) Uani 1 1 d . . .
N11 N 0.3978(5) 0.5943(2) 0.2666(2) 0.043(2) Uani 1 1 d . . .
C12 C 0.4477(7) 0.5696(3) 0.2854(3) 0.046(3) Uani 1 1 d . . .
C13 C 0.5027(7) 0.5400(3) 0.2715(3) 0.053(3) Uani 1 1 d . . .
H13 H 0.5375 0.5239 0.2855 0.064 Uiso 1 1 calc R . .
C14 C 0.5013(7) 0.5365(3) 0.2343(3) 0.059(3) Uani 1 1 d . . .
H14 H 0.5354 0.5172 0.2233 0.071 Uiso 1 1 calc R . .
C15 C 0.4497(8) 0.5616(3) 0.2146(3) 0.057(3) Uani 1 1 d . . .
H15 H 0.4492 0.5597 0.1902 0.069 Uiso 1 1 calc R . .
C16 C 0.4485(7) 0.5726(3) 0.3251(3) 0.044(3) Uani 1 1 d . . .
O17 O 0.4871(4) 0.5490(2) 0.34269(18) 0.050(2) Uani 1 1 d . . .
N18 N 0.4009(5) 0.6049(3) 0.3377(2) 0.046(2) Uani 1 1 d . . .
H18 H 0.3781 0.6215 0.3228 0.056 Uiso 1 1 calc R . .
C19 C 0.3875(6) 0.6123(3) 0.3735(3) 0.042(3) Uani 1 1 d . . .
C20 C 0.3634(6) 0.6522(3) 0.3832(3) 0.039(3) Uani 1 1 d . . .
H20 H 0.3595 0.6727 0.3660 0.046 Uiso 1 1 calc R . .
N21 N 0.3454(5) 0.6625(3) 0.4161(2) 0.039(2) Uani 1 1 d . . .
C22 C 0.3541(6) 0.6332(3) 0.4408(3) 0.041(3) Uani 1 1 d . . .
H22 H 0.3429 0.6400 0.4640 0.049 Uiso 1 1 calc R . .
C23 C 0.3792(7) 0.5931(4) 0.4329(3) 0.054(3) Uani 1 1 d . . .
H23 H 0.3863 0.5735 0.4506 0.065 Uiso 1 1 calc R . .
C24 C 0.3936(7) 0.5822(3) 0.3989(3) 0.058(3) Uani 1 1 d . . .
H24 H 0.4073 0.5548 0.3931 0.070 Uiso 1 1 calc R . .
N25 N 0.2756(5) 0.7946(2) 0.1907(2) 0.036(2) Uani 1 1 d . . .
C26 C 0.3497(7) 0.7890(3) 0.2041(2) 0.037(3) Uani 1 1 d . . .
H26 H 0.3874 0.7732 0.1914 0.045 Uiso 1 1 calc R . .
C27 C 0.3740(6) 0.8051(3) 0.2355(3) 0.037(3) Uani 1 1 d . . .
C28 C 0.3173(7) 0.8271(3) 0.2550(3) 0.045(3) Uani 1 1 d . . .
H28 H 0.3316 0.8380 0.2768 0.054 Uiso 1 1 calc R . .
C29 C 0.2424(6) 0.8325(3) 0.2423(2) 0.040(3) Uani 1 1 d . . .
H29 H 0.2033 0.8474 0.2550 0.048 Uiso 1 1 calc R . .
C30 C 0.2226(6) 0.8160(3) 0.2102(3) 0.040(3) Uani 1 1 d . . .
H30 H 0.1694 0.8200 0.2016 0.048 Uiso 1 1 calc R . .
N31 N 0.4540(5) 0.7985(3) 0.2488(2) 0.045(2) Uani 1 1 d . . .
H31 H 0.4594 0.7976 0.2712 0.054 Uiso 1 1 calc R . .
C32 C 0.5247(7) 0.7934(3) 0.2291(3) 0.047(3) Uani 1 1 d . . .
O33 O 0.5242(5) 0.7942(2) 0.19712(19) 0.056(2) Uani 1 1 d . . .
C34 C 0.6011(7) 0.7879(3) 0.2492(3) 0.041(3) Uani 1 1 d . . .
N35 N 0.5957(5) 0.7805(2) 0.2835(2) 0.039(2) Uani 1 1 d . . .
C36 C 0.6656(6) 0.7750(3) 0.3017(3) 0.041(3) Uani 1 1 d . . .
C37 C 0.7420(7) 0.7777(3) 0.2872(3) 0.054(3) Uani 1 1 d . . .
H37 H 0.7893 0.7748 0.3008 0.064 Uiso 1 1 calc R . .
C38 C 0.7466(8) 0.7848(4) 0.2519(4) 0.076(4) Uani 1 1 d . . .
H38 H 0.7978 0.7861 0.2411 0.091 Uiso 1 1 calc R . .
C39 C 0.6762(7) 0.7900(4) 0.2322(3) 0.056(3) Uani 1 1 d . . .
H39 H 0.6790 0.7948 0.2082 0.068 Uiso 1 1 calc R . .
C40 C 0.6610(7) 0.7650(4) 0.3395(3) 0.051(3) Uani 1 1 d . . .
O41 O 0.7204(5) 0.7599(3) 0.3568(2) 0.086(3) Uani 1 1 d . . .
N42 N 0.5816(5) 0.7631(2) 0.3523(2) 0.039(2) Uani 1 1 d . . .
H42 H 0.5429 0.7711 0.3384 0.047 Uiso 1 1 calc R . .
C43 C 0.5579(6) 0.7493(3) 0.3856(3) 0.035(2) Uani 1 1 d . . .
C44 C 0.4725(6) 0.7465(3) 0.3919(3) 0.037(3) Uani 1 1 d . . .
H44 H 0.4352 0.7545 0.3747 0.044 Uiso 1 1 calc R . .
N45 N 0.4453(5) 0.7324(2) 0.4227(2) 0.036(2) Uani 1 1 d . . .
C46 C 0.4977(7) 0.7207(3) 0.4471(3) 0.040(3) Uani 1 1 d . . .
H46 H 0.4778 0.7106 0.4683 0.048 Uiso 1 1 calc R . .
C47 C 0.5815(7) 0.7230(3) 0.4420(3) 0.044(3) Uani 1 1 d . . .
H47 H 0.6172 0.7144 0.4597 0.053 Uiso 1 1 calc R . .
C48 C 0.6121(6) 0.7374(3) 0.4116(2) 0.035(2) Uani 1 1 d . . .
H48 H 0.6687 0.7394 0.4082 0.042 Uiso 1 1 calc R . .
C49 C 0.2228(8) 0.7440(3) 0.0527(2) 0.053(3) Uani 1 1 d . . .
H49X H 0.2026 0.7724 0.0497 0.064 Uiso 1 1 calc R . .
H49Y H 0.2820 0.7446 0.0493 0.064 Uiso 1 1 calc R . .
C50 C 0.1844(8) 0.7163(3) 0.0244(3) 0.066(4) Uani 1 1 d . . .
H50X H 0.1988 0.6876 0.0287 0.099 Uiso 1 1 calc R . .
H50Y H 0.2047 0.7247 0.0019 0.099 Uiso 1 1 calc R . .
H50Z H 0.1256 0.7193 0.0249 0.099 Uiso 1 1 calc R . .
C51 C 0.0922(6) 0.7198(3) 0.0992(3) 0.048(3) Uani 1 1 d . . .
H51X H 0.0760 0.7017 0.0799 0.057 Uiso 1 1 calc R . .
H51Y H 0.0791 0.7053 0.1208 0.057 Uiso 1 1 calc R . .
C52 C 0.0416(7) 0.7597(4) 0.0974(3) 0.068(4) Uani 1 1 d . . .
H52X H 0.0542 0.7771 0.1172 0.102 Uiso 1 1 calc R . .
H52Y H -0.0160 0.7528 0.0975 0.102 Uiso 1 1 calc R . .
H52Z H 0.0544 0.7746 0.0762 0.102 Uiso 1 1 calc R . .
C53 C 0.2484(7) 0.6763(3) 0.1012(3) 0.055(3) Uani 1 1 d . . .
H53X H 0.2282 0.6632 0.1224 0.066 Uiso 1 1 calc R . .
H53Y H 0.2302 0.6592 0.0816 0.066 Uiso 1 1 calc R . .
C54 C 0.3424(8) 0.6761(4) 0.1021(3) 0.082(4) Uani 1 1 d . . .
H54X H 0.3631 0.6908 0.0820 0.122 Uiso 1 1 calc R . .
H54Y H 0.3620 0.6477 0.1019 0.122 Uiso 1 1 calc R . .
H54Z H 0.3612 0.6899 0.1230 0.122 Uiso 1 1 calc R . .
C55 C 0.3459(8) 0.8595(3) 0.1439(3) 0.056(3) Uani 1 1 d . . .
H55X H 0.3073 0.8665 0.1624 0.068 Uiso 1 1 calc R . .
H55Y H 0.3929 0.8459 0.1548 0.068 Uiso 1 1 calc R . .
C56 C 0.3751(9) 0.9002(4) 0.1269(3) 0.082(5) Uani 1 1 d . . .
H56X H 0.4168 0.8940 0.1099 0.123 Uiso 1 1 calc R . .
H56Y H 0.3975 0.9184 0.1445 0.123 Uiso 1 1 calc R . .
H56Z H 0.3295 0.9137 0.1156 0.123 Uiso 1 1 calc R . .
C57 C 0.3736(8) 0.8128(4) 0.0812(3) 0.072(4) Uani 1 1 d . . .
H57X H 0.3505 0.7955 0.0627 0.086 Uiso 1 1 calc R . .
H57Y H 0.3903 0.8393 0.0710 0.086 Uiso 1 1 calc R . .
C58 C 0.4497(9) 0.7906(5) 0.0973(4) 0.102(6) Uani 1 1 d . . .
H58X H 0.4671 0.8054 0.1179 0.154 Uiso 1 1 calc R . .
H58Y H 0.4936 0.7904 0.0805 0.154 Uiso 1 1 calc R . .
H58Z H 0.4355 0.7623 0.1034 0.154 Uiso 1 1 calc R . .
C59 C 0.2146(8) 0.8525(4) 0.0927(3) 0.067(4) Uani 1 1 d . . .
H59X H 0.2377 0.8775 0.0822 0.080 Uiso 1 1 calc R . .
H59Y H 0.1894 0.8358 0.0743 0.080 Uiso 1 1 calc R . .
C60 C 0.1504(9) 0.8646(4) 0.1192(3) 0.096(5) Uani 1 1 d . . .
H60X H 0.1286 0.8398 0.1301 0.144 Uiso 1 1 calc R . .
H60Y H 0.1067 0.8796 0.1078 0.144 Uiso 1 1 calc R . .
H60Z H 0.1750 0.8822 0.1368 0.144 Uiso 1 1 calc R . .
C61 C 0.1404(6) 0.7195(3) 0.4798(3) 0.050(3) Uani 1 1 d . . .
H61X H 0.1445 0.7493 0.4846 0.060 Uiso 1 1 calc R . .
H61Y H 0.0826 0.7119 0.4803 0.060 Uiso 1 1 calc R . .
C62 C 0.1866(8) 0.6951(4) 0.5084(3) 0.072(4) Uani 1 1 d . . .
H62X H 0.1834 0.6656 0.5035 0.108 Uiso 1 1 calc R . .
H62Y H 0.1621 0.7007 0.5307 0.108 Uiso 1 1 calc R . .
H62Z H 0.2433 0.7036 0.5087 0.108 Uiso 1 1 calc R . .
C63 C 0.1564(7) 0.6539(3) 0.4297(3) 0.057(3) Uani 1 1 d . . .
H63X H 0.1969 0.6373 0.4422 0.068 Uiso 1 1 calc R . .
H63Y H 0.1034 0.6485 0.4405 0.068 Uiso 1 1 calc R . .
C64 C 0.1527(8) 0.6382(4) 0.3924(3) 0.071(4) Uani 1 1 d . . .
H64X H 0.1107 0.6532 0.3798 0.106 Uiso 1 1 calc R . .
H64Y H 0.1400 0.6088 0.3923 0.106 Uiso 1 1 calc R . .
H64Z H 0.2050 0.6426 0.3813 0.106 Uiso 1 1 calc R . .
C65 C 0.1163(7) 0.7345(4) 0.4047(3) 0.056(3) Uani 1 1 d . . .
H65X H 0.1242 0.7645 0.4067 0.067 Uiso 1 1 calc R . .
H65Y H 0.1343 0.7262 0.3815 0.067 Uiso 1 1 calc R . .
C66 C 0.0240(7) 0.7249(4) 0.4080(3) 0.077(4) Uani 1 1 d . . .
H66X H 0.0158 0.6951 0.4085 0.115 Uiso 1 1 calc R . .
H66Y H -0.0050 0.7367 0.3884 0.115 Uiso 1 1 calc R . .
H66Z H 0.0034 0.7369 0.4293 0.115 Uiso 1 1 calc R . .
C67 C 0.3087(7) 0.7926(3) 0.4992(3) 0.052(3) Uani 1 1 d . . .
H67X H 0.3063 0.8216 0.5066 0.062 Uiso 1 1 calc R . .
H67Y H 0.2594 0.7788 0.5076 0.062 Uiso 1 1 calc R . .
C68 C 0.3807(8) 0.7727(4) 0.5157(3) 0.078(4) Uani 1 1 d . . .
H68X H 0.3793 0.7431 0.5115 0.118 Uiso 1 1 calc R . .
H68Y H 0.3798 0.7779 0.5404 0.118 Uiso 1 1 calc R . .
H68Z H 0.4302 0.7843 0.5059 0.118 Uiso 1 1 calc R . .
C69 C 0.2194(7) 0.8228(3) 0.4391(3) 0.064(4) Uani 1 1 d . . .
H69X H 0.1694 0.8078 0.4450 0.077 Uiso 1 1 calc R . .
H69Y H 0.2201 0.8487 0.4524 0.077 Uiso 1 1 calc R . .
C70 C 0.2186(8) 0.8332(4) 0.3993(3) 0.077(4) Uani 1 1 d . . .
H70X H 0.2682 0.8479 0.3933 0.116 Uiso 1 1 calc R . .
H70Y H 0.1718 0.8506 0.3941 0.116 Uiso 1 1 calc R . .
H70Z H 0.2152 0.8077 0.3861 0.116 Uiso 1 1 calc R . .
C71 C 0.3967(7) 0.8226(3) 0.4387(3) 0.057(3) Uani 1 1 d . . .
H71X H 0.4464 0.8085 0.4465 0.069 Uiso 1 1 calc R . .
H71Y H 0.3982 0.8237 0.4133 0.069 Uiso 1 1 calc R . .
C72 C 0.3982(8) 0.8684(4) 0.4530(3) 0.079(4) Uani 1 1 d . . .
H72X H 0.3506 0.8832 0.4447 0.118 Uiso 1 1 calc R . .
H72Y H 0.4471 0.8823 0.4450 0.118 Uiso 1 1 calc R . .
H72Z H 0.3979 0.8679 0.4782 0.118 Uiso 1 1 calc R . .
Pt3 Pt 0.74121(3) 0.955234(13) 0.398978(11) 0.04555(13) Uani 1 1 d . . .
Pt4 Pt 0.78764(2) 0.986427(13) 0.110705(10) 0.03618(11) Uani 1 1 d . . .
P5 P 0.7903(2) 0.89929(9) 0.42934(8) 0.0488(8) Uani 1 1 d . . .
P6 P 0.7012(2) 0.99453(10) 0.44577(9) 0.0641(10) Uani 1 1 d . . .
P7 P 0.76036(18) 0.91696(9) 0.10457(8) 0.0442(7) Uani 1 1 d . . .
P8 P 0.65686(17) 1.00879(9) 0.09975(7) 0.0392(7) Uani 1 1 d . . .
N73 N 0.7714(6) 0.9258(3) 0.3517(2) 0.045(2) Uani 1 1 d . . .
C74 C 0.8499(6) 0.9316(3) 0.3385(3) 0.049(3) Uani 1 1 d . . .
H74 H 0.8891 0.9467 0.3511 0.058 Uiso 1 1 calc R . .
C75 C 0.8693(7) 0.9146(4) 0.3059(3) 0.047(3) Uani 1 1 d . . .
C76 C 0.8117(7) 0.8931(3) 0.2880(3) 0.047(3) Uani 1 1 d . . .
H76 H 0.8247 0.8819 0.2662 0.057 Uiso 1 1 calc R . .
C77 C 0.7339(7) 0.8875(3) 0.3013(3) 0.052(3) Uani 1 1 d . . .
H77 H 0.6941 0.8726 0.2889 0.063 Uiso 1 1 calc R . .
C78 C 0.7172(7) 0.9044(3) 0.3334(3) 0.047(3) Uani 1 1 d . . .
H78 H 0.6648 0.9006 0.3427 0.056 Uiso 1 1 calc R . .
N79 N 0.9482(5) 0.9207(3) 0.2924(2) 0.052(2) Uani 1 1 d . . .
H79 H 0.9532 0.9175 0.2701 0.062 Uiso 1 1 calc R . .
C80 C 1.0178(9) 0.9309(5) 0.3099(4) 0.084(5) Uani 1 1 d . . .
O81 O 1.0210(6) 0.9377(5) 0.3418(3) 0.159(6) Uani 1 1 d . . .
C82 C 1.0943(7) 0.9340(4) 0.2875(3) 0.057(3) Uani 1 1 d . . .
N83 N 1.0833(5) 0.9383(3) 0.2538(2) 0.048(2) Uani 1 1 d . . .
C84 C 1.1512(7) 0.9424(3) 0.2343(3) 0.048(3) Uani 1 1 d . . .
C85 C 1.2285(7) 0.9416(4) 0.2485(4) 0.065(4) Uani 1 1 d . . .
H85 H 1.2739 0.9442 0.2339 0.078 Uiso 1 1 calc R . .
C86 C 1.2406(7) 0.9369(4) 0.2847(3) 0.066(4) Uani 1 1 d . . .
H86 H 1.2930 0.9363 0.2946 0.079 Uiso 1 1 calc R . .
C87 C 1.1695(7) 0.9333(4) 0.3050(3) 0.075(4) Uani 1 1 d . . .
H87 H 1.1724 0.9305 0.3292 0.091 Uiso 1 1 calc R . .
C88 C 1.1397(7) 0.9488(4) 0.1958(3) 0.050(3) Uani 1 1 d . . .
O89 O 1.1991(5) 0.9536(3) 0.1768(2) 0.090(3) Uani 1 1 d . . .
N90 N 1.0615(5) 0.9498(2) 0.1852(2) 0.042(2) Uani 1 1 d . . .
H90 H 1.0253 0.9445 0.2010 0.050 Uiso 1 1 calc R . .
C91 C 1.0310(6) 0.9582(3) 0.1523(3) 0.038(3) Uani 1 1 d . . .
C92 C 0.9469(6) 0.9636(3) 0.1477(3) 0.038(3) Uani 1 1 d . . .
H92 H 0.9129 0.9608 0.1671 0.045 Uiso 1 1 calc R . .
N93 N 0.9126(5) 0.9725(2) 0.1173(2) 0.036(2) Uani 1 1 d . . .
C94 C 0.9609(7) 0.9765(3) 0.0889(3) 0.046(3) Uani 1 1 d . . .
H94 H 0.9366 0.9824 0.0673 0.056 Uiso 1 1 calc R . .
C95 C 1.0441(6) 0.9722(3) 0.0907(3) 0.043(3) Uani 1 1 d . . .
H95 H 1.0762 0.9753 0.0708 0.051 Uiso 1 1 calc R . .
C96 C 1.0805(7) 0.9631(3) 0.1226(3) 0.049(3) Uani 1 1 d . . .
H96 H 1.1374 0.9603 0.1243 0.059 Uiso 1 1 calc R . .
N97 N 0.6984(6) 1.0018(3) 0.3651(2) 0.052(3) Uani 1 1 d . . .
C98 C 0.7508(7) 1.0283(3) 0.3488(3) 0.051(3) Uani 1 1 d . . .
H98 H 0.8060 1.0286 0.3554 0.061 Uiso 1 1 calc R . .
C99 C 0.7242(8) 1.0551(3) 0.3223(3) 0.047(3) Uani 1 1 d . . .
C100 C 0.6426(9) 1.0549(4) 0.3119(3) 0.063(4) Uani 1 1 d . . .
H100 H 0.6253 1.0723 0.2939 0.075 Uiso 1 1 calc R . .
C101 C 0.5867(8) 1.0290(4) 0.3282(3) 0.065(4) Uani 1 1 d . . .
H101 H 0.5312 1.0292 0.3222 0.078 Uiso 1 1 calc R . .
C102 C 0.6181(7) 1.0022(3) 0.3543(3) 0.055(3) Uani 1 1 d . . .
H102 H 0.5819 0.9835 0.3649 0.066 Uiso 1 1 calc R . .
N103 N 0.7784(7) 1.0824(3) 0.3055(2) 0.056(3) Uani 1 1 d . . .
H103 H 0.7634 1.0905 0.2849 0.068 Uiso 1 1 calc R . .
C104 C 0.8514(11) 1.0978(4) 0.3170(3) 0.086(5) Uani 1 1 d . . .
O105 O 0.8825(8) 1.0847(4) 0.3449(3) 0.152(6) Uani 1 1 d . . .
C106 C 0.8935(8) 1.1291(3) 0.2952(3) 0.054(3) Uani 1 1 d . . .
N107 N 0.8767(6) 1.1286(2) 0.2611(2) 0.049(2) Uani 1 1 d . . .
C108 C 0.9185(8) 1.1553(3) 0.2413(3) 0.047(3) Uani 1 1 d . . .
C109 C 0.9747(8) 1.1829(3) 0.2547(3) 0.057(3) Uani 1 1 d . . .
H109 H 1.0016 1.2015 0.2399 0.069 Uiso 1 1 calc R . .
C110 C 0.9915(8) 1.1834(3) 0.2892(3) 0.064(4) Uani 1 1 d . . .
H110 H 1.0298 1.2019 0.2986 0.076 Uiso 1 1 calc R . .
C111 C 0.9492(9) 1.1550(4) 0.3103(3) 0.070(4) Uani 1 1 d . . .
H111 H 0.9590 1.1539 0.3343 0.084 Uiso 1 1 calc R . .
C112 C 0.9059(8) 1.1532(3) 0.2029(3) 0.053(3) Uani 1 1 d . . .
O113 O 0.9345(7) 1.1794(2) 0.1837(2) 0.087(3) Uani 1 1 d . . .
N114 N 0.8664(5) 1.1183(2) 0.1907(2) 0.044(2) Uani 1 1 d . . .
H114 H 0.8432 1.1024 0.2059 0.053 Uiso 1 1 calc R . .
C115 C 0.8601(6) 1.1059(3) 0.1556(3) 0.036(2) Uani 1 1 d . . .
C116 C 0.8330(6) 1.0658(3) 0.1492(3) 0.039(3) Uani 1 1 d . . .
H116 H 0.8178 1.0494 0.1682 0.046 Uiso 1 1 calc R . .
N117 N 0.8272(5) 1.0489(2) 0.1171(2) 0.034(2) Uani 1 1 d . . .
C118 C 0.8510(6) 1.0721(3) 0.0902(3) 0.044(3) Uani 1 1 d . . .
H118 H 0.8496 1.0609 0.0678 0.053 Uiso 1 1 calc R . .
C119 C 0.8778(6) 1.1127(3) 0.0950(3) 0.046(3) Uani 1 1 d . . .
H119 H 0.8939 1.1285 0.0757 0.055 Uiso 1 1 calc R . .
C120 C 0.8812(6) 1.1301(3) 0.1275(3) 0.040(3) Uani 1 1 d . . .
H120 H 0.8975 1.1578 0.1305 0.048 Uiso 1 1 calc R . .
C121 C 0.8094(8) 0.8551(3) 0.4008(3) 0.054(3) Uani 1 1 d . . .
H121 H 0.7585 0.8479 0.3889 0.065 Uiso 1 1 calc R . .
H221 H 0.8488 0.8635 0.3831 0.065 Uiso 1 1 calc R . .
C122 C 0.8421(9) 0.8163(3) 0.4195(3) 0.077(4) Uani 1 1 d . . .
H122 H 0.8936 0.8229 0.4306 0.116 Uiso 1 1 calc R . .
H222 H 0.8502 0.7942 0.4027 0.116 Uiso 1 1 calc R . .
H322 H 0.8031 0.8074 0.4368 0.116 Uiso 1 1 calc R . .
C123 C 0.8872(7) 0.9087(4) 0.4516(3) 0.064(4) Uani 1 1 d . . .
H123 H 0.8787 0.9293 0.4699 0.077 Uiso 1 1 calc R . .
H223 H 0.9053 0.8829 0.4627 0.077 Uiso 1 1 calc R . .
C124 C 0.9547(9) 0.9243(5) 0.4272(4) 0.097(5) Uani 1 1 d . . .
H124 H 0.9634 0.9040 0.4089 0.145 Uiso 1 1 calc R . .
H224 H 1.0049 0.9280 0.4402 0.145 Uiso 1 1 calc R . .
H324 H 0.9384 0.9505 0.4170 0.145 Uiso 1 1 calc R . .
C125 C 0.7217(8) 0.8779(4) 0.4618(3) 0.062(3) Uani 1 1 d . . .
H125 H 0.7511 0.8568 0.4752 0.074 Uiso 1 1 calc R . .
H225 H 0.7062 0.9001 0.4778 0.074 Uiso 1 1 calc R . .
C126 C 0.6448(9) 0.8586(4) 0.4471(4) 0.103(6) Uani 1 1 d . . .
H126 H 0.6163 0.8789 0.4330 0.155 Uiso 1 1 calc R . .
H226 H 0.6099 0.8497 0.4659 0.155 Uiso 1 1 calc R . .
H326 H 0.6591 0.8348 0.4329 0.155 Uiso 1 1 calc R . .
C127 C 0.7514(18) 0.9875(6) 0.4864(3) 0.233(16) Uani 1 1 d . . .
C128 C 0.7100(16) 1.0186(5) 0.5149(4) 0.174(10) Uani 1 1 d . . .
C129 C 0.7146(15) 1.0489(5) 0.4372(4) 0.123(8) Uani 1 1 d . . .
C130 C 0.822(2) 1.0539(10) 0.4395(9) 0.103(13) Uani 0.50 1 d P . .
C230 C 0.747(5) 1.0754(11) 0.4411(15) 0.23(4) Uani 0.50 1 d P . .
C131 C 0.6098(17) 0.9776(9) 0.4691(6) 0.064(8) Uani 0.50 1 d P . .
C231 C 0.5835(19) 0.9981(9) 0.4418(9) 0.093(11) Uani 0.50 1 d P . .
C132 C 0.5377(9) 0.9661(5) 0.4405(4) 0.087(5) Uani 1 1 d . . .
C133 C 0.7132(7) 0.9057(3) 0.0637(3) 0.057(3) Uani 1 1 d . . .
H133 H 0.7013 0.8759 0.0626 0.068 Uiso 1 1 calc R . .
H233 H 0.6612 0.9206 0.0623 0.068 Uiso 1 1 calc R . .
C134 C 0.7660(7) 0.9179(4) 0.0323(3) 0.063(3) Uani 1 1 d . . .
H134 H 0.7835 0.9465 0.0347 0.094 Uiso 1 1 calc R . .
H234 H 0.7342 0.9148 0.0112 0.094 Uiso 1 1 calc R . .
H334 H 0.8133 0.8999 0.0313 0.094 Uiso 1 1 calc R . .
C135 C 0.8540(7) 0.8861(3) 0.1052(3) 0.061(3) Uani 1 1 d . . .
H135 H 0.8904 0.8963 0.0870 0.073 Uiso 1 1 calc R . .
H235 H 0.8815 0.8903 0.1275 0.073 Uiso 1 1 calc R . .
C136 C 0.8399(7) 0.8380(3) 0.0997(3) 0.070(4) Uani 1 1 d . . .
H136 H 0.8075 0.8271 0.1186 0.105 Uiso 1 1 calc R . .
H236 H 0.8921 0.8239 0.0992 0.105 Uiso 1 1 calc R . .
H336 H 0.8115 0.8335 0.0780 0.105 Uiso 1 1 calc R . .
C137 C 0.7053(10) 0.8952(4) 0.1463(6) 0.157(11) Uani 1 1 d . . .
H137 H 0.7443 0.8808 0.1614 0.189 Uiso 1 1 calc R . .
H237 H 0.6801 0.9178 0.1595 0.189 Uiso 1 1 calc R . .
C138 C 0.6445(14) 0.8669(7) 0.1339(4) 0.191(12) Uani 1 1 d . . .
H138 H 0.6216 0.8774 0.1124 0.287 Uiso 1 1 calc R . .
H238 H 0.6017 0.8642 0.1510 0.287 Uiso 1 1 calc R . .
H338 H 0.6691 0.8400 0.1297 0.287 Uiso 1 1 calc R . .
C139 C 0.6364(6) 1.0122(3) 0.0531(3) 0.049(3) Uani 1 1 d . . .
H139 H 0.6372 0.9841 0.0433 0.058 Uiso 1 1 calc R . .
H239 H 0.5815 1.0235 0.0497 0.058 Uiso 1 1 calc R . .
C140 C 0.6965(7) 1.0388(4) 0.0335(3) 0.065(4) Uani 1 1 d . . .
H140 H 0.6993 1.0661 0.0441 0.098 Uiso 1 1 calc R . .
H240 H 0.6787 1.0415 0.0096 0.098 Uiso 1 1 calc R . .
H340 H 0.7499 1.0259 0.0342 0.098 Uiso 1 1 calc R . .
C141 C 0.6386(6) 1.0622(3) 0.1169(3) 0.048(3) Uani 1 1 d . . .
H141 H 0.6494 1.0619 0.1419 0.058 Uiso 1 1 calc R . .
H241 H 0.6783 1.0810 0.1063 0.058 Uiso 1 1 calc R . .
C142 C 0.5540(6) 1.0800(3) 0.1111(3) 0.059(3) Uani 1 1 d . . .
H142 H 0.5447 1.0836 0.0864 0.089 Uiso 1 1 calc R . .
H242 H 0.5497 1.1067 0.1226 0.089 Uiso 1 1 calc R . .
H342 H 0.5136 1.0611 0.1204 0.089 Uiso 1 1 calc R . .
C143 C 0.5700(6) 0.9796(3) 0.1165(3) 0.046(3) Uani 1 1 d . . .
H143 H 0.5199 0.9903 0.1059 0.055 Uiso 1 1 calc R . .
H243 H 0.5756 0.9505 0.1098 0.055 Uiso 1 1 calc R . .
C144 C 0.5620(7) 0.9824(4) 0.1571(3) 0.059(3) Uani 1 1 d . . .
H144 H 0.6115 0.9720 0.1678 0.088 Uiso 1 1 calc R . .
H244 H 0.5160 0.9657 0.1646 0.088 Uiso 1 1 calc R . .
H344 H 0.5535 1.0110 0.1639 0.088 Uiso 1 1 calc R . .
P9 P 0.48917(18) 0.89894(10) 0.01778(8) 0.0463(8) Uani 1 1 d . . .
F1 F 0.5841(4) 0.9017(2) 0.00635(15) 0.0643(19) Uani 1 1 d . . .
F2 F 0.5147(4) 0.8979(3) 0.05733(16) 0.096(3) Uani 1 1 d . . .
F3 F 0.4621(4) 0.9010(2) -0.02202(15) 0.071(2) Uani 1 1 d . . .
F4 F 0.4855(5) 0.9478(2) 0.0198(2) 0.092(3) Uani 1 1 d . . .
F5 F 0.4924(5) 0.8497(2) 0.01549(19) 0.082(2) Uani 1 1 d . . .
F6 F 0.3946(4) 0.8964(2) 0.02925(16) 0.0685(19) Uani 1 1 d . . .
P10 P 0.7661(2) 0.99050(11) 0.23313(8) 0.0566(9) Uani 1 1 d . . .
F7 F 0.7780(5) 0.9899(2) 0.27329(15) 0.078(2) Uani 1 1 d . . .
F8 F 0.8061(4) 1.03649(18) 0.23131(15) 0.0619(18) Uani 1 1 d . . .
F9 F 0.8546(4) 0.9692(2) 0.22912(18) 0.075(2) Uani 1 1 d . . .
F10 F 0.7257(5) 0.9449(2) 0.23408(18) 0.087(2) Uani 1 1 d . . .
F11 F 0.7578(5) 0.9907(2) 0.19193(16) 0.091(3) Uani 1 1 d . . .
F12 F 0.6779(4) 1.0112(2) 0.2371(2) 0.102(3) Uani 1 1 d . . .
P11 P 0.0196(2) 0.82264(13) 0.51585(9) 0.0697(11) Uani 1 1 d . . .
F13 F 0.0160(5) 0.8381(2) 0.55579(18) 0.088(2) Uani 1 1 d . . .
F14 F 0.1166(4) 0.8180(3) 0.51903(18) 0.096(3) Uani 1 1 d . . .
F15 F 0.0298(5) 0.8691(3) 0.5031(2) 0.106(3) Uani 1 1 d . . .
F16 F 0.0215(5) 0.8078(3) 0.47669(18) 0.094(3) Uani 1 1 d . . .
F17 F 0.0086(6) 0.7749(2) 0.52844(19) 0.102(3) Uani 1 1 d . . .
F18 F -0.0784(4) 0.8269(3) 0.51229(19) 0.103(3) Uani 1 1 d . . .
P12 P 0.0242(2) 0.86962(12) 0.02029(8) 0.0614(10) Uani 1 1 d . . .
F19 F 0.0749(4) 0.8257(2) 0.02097(17) 0.077(2) Uani 1 1 d . . .
F20 F -0.0595(4) 0.8434(2) 0.01481(16) 0.075(2) Uani 1 1 d . . .
F21 F 0.0126(4) 0.8668(3) 0.06159(16) 0.094(3) Uani 1 1 d . . .
F22 F 0.0352(4) 0.8715(2) -0.02088(16) 0.075(2) Uani 1 1 d . . .
F23 F -0.0258(4) 0.9122(2) 0.01937(18) 0.083(2) Uani 1 1 d . . .
F24 F 0.1073(4) 0.8957(2) 0.02606(18) 0.085(2) Uani 1 1 d . . .
P13 P 0.4707(2) 0.87310(10) 0.34097(9) 0.0540(9) Uani 1 1 d . . .
F25 F 0.5454(4) 0.8634(2) 0.31495(17) 0.072(2) Uani 1 1 d . . .
F26 F 0.5045(4) 0.9186(2) 0.34677(16) 0.070(2) Uani 1 1 d . . .
F27 F 0.4383(4) 0.8266(2) 0.3333(2) 0.084(2) Uani 1 1 d . . .
F28 F 0.4175(4) 0.8894(2) 0.30905(18) 0.080(2) Uani 1 1 d . . .
F29 F 0.5242(5) 0.8560(2) 0.37207(17) 0.090(2) Uani 1 1 d . . .
F30 F 0.3972(5) 0.8821(3) 0.3658(2) 0.117(3) Uani 1 1 d . . .
P14 P 0.2857(4) 0.72372(12) 0.30634(10) 0.0879(14) Uani 1 1 d . . .
F31 F 0.2715(5) 0.7225(2) 0.34698(18) 0.094(3) Uani 1 1 d . . .
F32 F 0.2937(5) 0.6749(2) 0.30449(17) 0.086(2) Uani 1 1 d . . .
F33 F 0.2601(9) 0.7711(3) 0.3083(2) 0.161(5) Uani 1 1 d . . .
F34 F 0.3004(8) 0.7264(3) 0.2667(2) 0.159(5) Uani 1 1 d . . .
F35 F 0.1880(8) 0.7166(4) 0.2991(3) 0.185(5) Uani 1 1 d . . .
F36 F 0.3737(7) 0.7335(5) 0.3125(2) 0.225(8) Uani 1 1 d . . .
P15 P 0.9587(2) 0.83976(12) 0.20441(11) 0.0730(11) Uani 1 1 d . . .
F37 F 0.8704(5) 0.8286(3) 0.1895(2) 0.100(3) Uani 1 1 d . . .
F38 F 0.9305(5) 0.8877(2) 0.2102(2) 0.106(3) Uani 1 1 d . . .
F39 F 0.9264(5) 0.8310(3) 0.24200(19) 0.097(3) Uani 1 1 d . . .
F40 F 1.0469(5) 0.8525(3) 0.2197(3) 0.127(3) Uani 1 1 d . . .
F41 F 0.9865(6) 0.8529(3) 0.1666(2) 0.146(4) Uani 1 1 d . . .
F42 F 0.9867(6) 0.7938(3) 0.2004(3) 0.151(4) Uani 1 1 d . . .
P16 P 0.0428(4) 0.59974(18) 0.05475(15) 0.121(2) Uani 1 1 d . . .
F43 F 0.0890(8) 0.6208(3) 0.0882(3) 0.181(5) Uani 1 1 d . . .
F44 F -0.0002(9) 0.5777(3) 0.0253(2) 0.181(6) Uani 1 1 d . . .
F45 F -0.0161(10) 0.5814(5) 0.0820(3) 0.242(9) Uani 1 1 d . . .
F46 F 0.0004(11) 0.6395(5) 0.0498(5) 0.259(10) Uani 1 1 d . . .
F47 F 0.0925(13) 0.5571(4) 0.0604(4) 0.263(9) Uani 1 1 d . . .
F48 F 0.1092(13) 0.6159(6) 0.0326(5) 0.345(13) Uani 1 1 d . . .
C1S C 0.8374(7) 0.6764(3) 0.4656(3) 0.052(3) Uiso 1 1 d . . .
Cl1 Cl 0.74644(18) 0.65960(10) 0.48717(8) 0.0612(8) Uani 1 1 d . . .
Cl2 Cl 0.8662(2) 0.72597(10) 0.48113(8) 0.0696(9) Uani 1 1 d . . .
Cl3 Cl 0.81737(19) 0.67903(11) 0.41979(8) 0.0715(10) Uani 1 1 d . . .
C2S C 0.8786(10) 0.6545(4) 0.2901(4) 0.086(4) Uiso 1 1 d . . .
Cl4 Cl 0.8514(3) 0.60178(12) 0.28635(9) 0.0920(12) Uani 1 1 d . . .
Cl5 Cl 0.8192(3) 0.67789(12) 0.32314(10) 0.0973(12) Uani 1 1 d . . .
Cl6 Cl 0.9848(3) 0.65750(17) 0.30584(14) 0.1427(19) Uani 1 1 d . . .
C3S C 0.8484(9) 1.2143(4) 0.3985(4) 0.082(4) Uiso 1 1 d . . .
Cl7 Cl 0.8871(3) 1.24108(14) 0.36194(11) 0.1167(15) Uani 1 1 d . . .
Cl8 Cl 0.7576(3) 1.23813(16) 0.41172(11) 0.1287(18) Uani 1 1 d . . .
Cl9 Cl 0.8253(4) 1.16231(16) 0.38752(14) 0.160(2) Uani 1 1 d . . .
C4S C 0.3421(10) 0.9931(4) 0.0706(4) 0.090(5) Uiso 1 1 d . . .
Cl10 Cl 0.3331(3) 1.01119(15) 0.11595(12) 0.1257(16) Uani 1 1 d . . .
Cl11 Cl 0.2467(3) 0.97310(17) 0.05728(11) 0.1319(18) Uani 1 1 d . . .
Cl12 Cl 0.3722(3) 1.03405(13) 0.04511(10) 0.1068(14) Uani 1 1 d . . .
C5S C 0.0625(12) 1.0704(5) 0.4413(4) 0.117(6) Uiso 1 1 d . . .
Cl13 Cl 0.1746(4) 1.07947(15) 0.44373(12) 0.1365(18) Uani 1 1 d . . .
Cl14 Cl 0.0299(4) 1.0665(2) 0.39927(13) 0.187(3) Uani 1 1 d . . .
Cl15 Cl 0.0435(5) 1.02622(17) 0.46564(14) 0.179(3) Uani 1 1 d . . .
C6S C 0.1607(19) 0.5371(8) 0.2912(7) 0.195(10) Uiso 1 1 d . . .
Cl16 Cl 0.1838(5) 0.54202(19) 0.2388(2) 0.155(4) Uani 0.67 1 d P . .
Cl17 Cl 0.0646(5) 0.5597(2) 0.2912(3) 0.202(5) Uani 0.67 1 d P . .
Cl18 Cl 0.2253(6) 0.5594(3) 0.3048(3) 0.205(5) Uani 0.67 1 d P . .
C7S C 0.187(2) 0.5514(9) 0.1420(8) 0.219(12) Uiso 1 1 d . . .
Cl19 Cl 0.1224(3) 0.49309(18) 0.13931(14) 0.154(2) Uani 1 1 d . . .
Cl20 Cl 0.2596(6) 0.5466(4) 0.1432(2) 0.166(6) Uani 0.50 1 d P . .
Cl21 Cl 0.1216(9) 0.5793(4) 0.1706(3) 0.225(8) Uani 0.50 1 d P . .
O8S O 0.4181(6) 0.9423(3) 0.2173(2) 0.078(3) Uiso 1 1 d . . .
C9S C 0.4802(9) 0.9354(4) 0.2356(3) 0.068(4) Uiso 1 1 d . . .
C10S C 0.5333(8) 0.8994(4) 0.2277(3) 0.071(4) Uiso 1 1 d . . .
C11S C 0.5027(9) 0.9666(4) 0.2633(4) 0.089(5) Uiso 1 1 d . . .
O12S O 0.6111(9) 1.1559(4) 0.2906(4) 0.164(5) Uiso 1 1 d . . .
C13S C 0.6276(12) 1.1768(6) 0.3176(5) 0.120(6) Uiso 1 1 d . . .
C14S C 0.5875(13) 1.1567(6) 0.3512(5) 0.139(7) Uiso 1 1 d . . .
C15S C 0.6767(16) 1.2146(7) 0.3206(6) 0.183(9) Uiso 1 1 d . . .
O16S O 0.0710(14) 0.9789(6) -0.0083(5) 0.275(9) Uiso 1 1 d . . .
N17S N -0.0686 0.8006 0.3308 0.114(4) Uiso 0.60 1 d P . .
C18S C 0.0057 0.8123 0.3265 0.114(4) Uiso 1 1 d . . .
C19S C 0.0884 0.8244 0.3190 0.114(4) Uiso 0.60 1 d P . .
N20S N 0.0222 0.8401 0.3488 0.114(4) Uiso 0.40 1 d P . .
C21S C -0.0136 0.7733 0.3080 0.114(4) Uiso 0.40 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N25 Pt1 N1 81.7(3) . . ?
N25 Pt1 P2 90.5(2) . . ?
N1 Pt1 P2 172.2(2) . . ?
N25 Pt1 P1 170.6(2) . . ?
N1 Pt1 P1 88.9(2) . . ?
P2 Pt1 P1 98.84(10) . . ?
N21 Pt2 N45 82.3(3) . . ?
N21 Pt2 P4 170.5(2) . . ?
N45 Pt2 P4 90.1(2) . . ?
N21 Pt2 P3 91.8(2) . . ?
N45 Pt2 P3 173.9(2) . . ?
P4 Pt2 P3 95.82(11) . . ?
C49 P1 C53 105.2(5) . . ?
C49 P1 C51 105.0(5) . . ?
C53 P1 C51 106.0(5) . . ?
C49 P1 Pt1 121.4(3) . . ?
C53 P1 Pt1 108.5(4) . . ?
C51 P1 Pt1 109.7(3) . . ?
C57 P2 C59 106.4(6) . . ?
C57 P2 C55 103.7(6) . . ?
C59 P2 C55 104.5(5) . . ?
C57 P2 Pt1 119.0(4) . . ?
C59 P2 Pt1 110.9(4) . . ?
C55 P2 Pt1 111.2(3) . . ?
C65 P3 C61 108.4(5) . . ?
C65 P3 C63 102.2(6) . . ?
C61 P3 C63 103.2(5) . . ?
C65 P3 Pt2 114.0(4) . . ?
C61 P3 Pt2 113.8(4) . . ?
C63 P3 Pt2 114.1(4) . . ?
C67 P4 C71 104.9(5) . . ?
C67 P4 C69 104.2(5) . . ?
C71 P4 C69 104.1(5) . . ?
C67 P4 Pt2 112.0(4) . . ?
C71 P4 Pt2 111.7(3) . . ?
C69 P4 Pt2 118.8(4) . . ?
C2 N1 C6 118.5(8) . . ?
C2 N1 Pt1 119.0(7) . . ?
C6 N1 Pt1 121.4(7) . . ?
N1 C2 C3 123.0(10) . . ?
C2 C3 N7 120.3(10) . . ?
C2 C3 C4 118.1(10) . . ?
N7 C3 C4 121.6(10) . . ?
C5 C4 C3 119.6(10) . . ?
C6 C5 C4 119.7(10) . . ?
C5 C6 N1 121.0(10) . . ?
C8 N7 C3 125.6(9) . . ?
O9 C8 N7 123.0(11) . . ?
O9 C8 C10 122.8(10) . . ?
N7 C8 C10 114.2(10) . . ?
N11 C10 C15 122.4(10) . . ?
N11 C10 C8 118.6(10) . . ?
C15 C10 C8 119.0(10) . . ?
C10 N11 C12 118.6(9) . . ?
N11 C12 C13 125.1(10) . . ?
N11 C12 C16 120.3(9) . . ?
C13 C12 C16 114.6(10) . . ?
C12 C13 C14 115.0(10) . . ?
C15 C14 C13 120.5(10) . . ?
C14 C15 C10 118.4(11) . . ?
O17 C16 N18 125.1(10) . . ?
O17 C16 C12 121.8(10) . . ?
N18 C16 C12 113.1(10) . . ?
C16 N18 C19 123.6(9) . . ?
C24 C19 C20 118.4(10) . . ?
C24 C19 N18 124.1(10) . . ?
C20 C19 N18 117.4(9) . . ?
N21 C20 C19 122.9(9) . . ?
C20 N21 C22 118.0(9) . . ?
C20 N21 Pt2 122.3(7) . . ?
C22 N21 Pt2 119.3(7) . . ?
N21 C22 C23 121.8(10) . . ?
C24 C23 C22 119.9(10) . . ?
C23 C24 C19 118.9(11) . . ?
C26 N25 C30 116.5(9) . . ?
C26 N25 Pt1 120.3(7) . . ?
C30 N25 Pt1 123.0(7) . . ?
N25 C26 C27 123.5(9) . . ?
C26 C27 C28 118.4(10) . . ?
C26 C27 N31 121.8(9) . . ?
C28 C27 N31 119.7(9) . . ?
C29 C28 C27 118.9(10) . . ?
C28 C29 C30 119.5(10) . . ?
N25 C30 C29 123.1(10) . . ?
C32 N31 C27 125.9(9) . . ?
O33 C32 N31 122.5(11) . . ?
O33 C32 C34 121.8(10) . . ?
N31 C32 C34 115.7(9) . . ?
N35 C34 C39 121.9(11) . . ?
N35 C34 C32 118.3(9) . . ?
C39 C34 C32 119.7(10) . . ?
C34 N35 C36 118.3(9) . . ?
N35 C36 C37 123.4(10) . . ?
N35 C36 C40 119.3(9) . . ?
C37 C36 C40 117.3(10) . . ?
C36 C37 C38 117.5(12) . . ?
C37 C38 C39 120.7(11) . . ?
C38 C39 C34 118.0(11) . . ?
O41 C40 N42 124.1(11) . . ?
O41 C40 C36 122.2(10) . . ?
N42 C40 C36 113.8(10) . . ?
C40 N42 C43 126.4(9) . . ?
C48 C43 N42 124.3(9) . . ?
C48 C43 C44 119.0(9) . . ?
N42 C43 C44 116.7(9) . . ?
N45 C44 C43 120.0(9) . . ?
C46 N45 C44 120.3(9) . . ?
C46 N45 Pt2 119.5(7) . . ?
C44 N45 Pt2 120.0(7) . . ?
N45 C46 C47 121.5(10) . . ?
C48 C47 C46 120.6(10) . . ?
C47 C48 C43 118.6(9) . . ?
C50 C49 P1 115.1(7) . . ?
C52 C51 P1 114.6(8) . . ?
C54 C53 P1 114.5(8) . . ?
C56 C55 P2 115.1(7) . . ?
C58 C57 P2 110.8(8) . . ?
C60 C59 P2 109.8(8) . . ?
C62 C61 P3 111.9(8) . . ?
C64 C63 P3 117.6(8) . . ?
C66 C65 P3 115.0(8) . . ?
C68 C67 P4 114.5(8) . . ?
C70 C69 P4 112.3(8) . . ?
C72 C71 P4 115.8(8) . . ?
N97 Pt3 N73 82.1(3) . . ?
N97 Pt3 P5 172.3(2) . . ?
N73 Pt3 P5 90.3(2) . . ?
N97 Pt3 P6 90.0(3) . . ?
N73 Pt3 P6 172.1(2) . . ?
P5 Pt3 P6 97.59(11) . . ?
N93 Pt4 N117 83.8(3) . . ?
N93 Pt4 P7 89.6(2) . . ?
N117 Pt4 P7 173.4(2) . . ?
N93 Pt4 P8 172.9(2) . . ?
N117 Pt4 P8 90.5(2) . . ?
P7 Pt4 P8 96.02(10) . . ?
C125 P5 C121 103.1(6) . . ?
C125 P5 C123 106.1(6) . . ?
C121 P5 C123 105.2(6) . . ?
C125 P5 Pt3 115.5(4) . . ?
C121 P5 Pt3 111.4(3) . . ?
C123 P5 Pt3 114.4(4) . . ?
C127 P6 C129 103.3(10) . . ?
C127 P6 C131 84.7(13) . . ?
C129 P6 C131 118.8(12) . . ?
C127 P6 C231 122.3(14) . . ?
C129 P6 C231 92.9(12) . . ?
C131 P6 C231 40.7(11) . . ?
C127 P6 Pt3 119.1(6) . . ?
C129 P6 Pt3 110.9(6) . . ?
C131 P6 Pt3 117.2(9) . . ?
C231 P6 Pt3 104.9(9) . . ?
C133 P7 C135 105.3(5) . . ?
C133 P7 C137 116.6(7) . . ?
C135 P7 C137 100.4(7) . . ?
C133 P7 Pt4 111.8(4) . . ?
C135 P7 Pt4 111.4(4) . . ?
C137 P7 Pt4 110.6(4) . . ?
C143 P8 C139 103.7(5) . . ?
C143 P8 C141 102.8(5) . . ?
C139 P8 C141 105.4(5) . . ?
C143 P8 Pt4 120.1(4) . . ?
C139 P8 Pt4 111.5(4) . . ?
C141 P8 Pt4 111.9(4) . . ?
C78 N73 C74 119.3(9) . . ?
C78 N73 Pt3 122.3(7) . . ?
C74 N73 Pt3 118.3(8) . . ?
N73 C74 C75 119.0(10) . . ?
C76 C75 C74 119.5(10) . . ?
C76 C75 N79 121.5(10) . . ?
C74 C75 N79 119.0(11) . . ?
C75 C76 C77 121.2(11) . . ?
C78 C77 C76 117.7(11) . . ?
N73 C78 C77 123.3(10) . . ?
C80 N79 C75 128.3(10) . . ?
O81 C80 N79 124.2(13) . . ?
O81 C80 C82 120.7(13) . . ?
N79 C80 C82 115.1(12) . . ?
N83 C82 C87 126.2(11) . . ?
N83 C82 C80 116.9(11) . . ?
C87 C82 C80 116.9(11) . . ?
C82 N83 C84 116.5(10) . . ?
N83 C84 C85 122.5(11) . . ?
N83 C84 C88 117.3(10) . . ?
C85 C84 C88 120.2(11) . . ?
C84 C85 C86 121.2(12) . . ?
C87 C86 C85 116.2(12) . . ?
C82 C87 C86 117.4(12) . . ?
O89 C88 N90 124.8(11) . . ?
O89 C88 C84 120.4(11) . . ?
N90 C88 C84 114.8(10) . . ?
C88 N90 C91 128.6(9) . . ?
N90 C91 C92 119.5(9) . . ?
N90 C91 C96 123.8(9) . . ?
C92 C91 C96 116.7(10) . . ?
N93 C92 C91 123.6(10) . . ?
C92 N93 C94 119.0(9) . . ?
C92 N93 Pt4 124.1(7) . . ?
C94 N93 Pt4 116.7(7) . . ?
N93 C94 C95 121.9(10) . . ?
C94 C95 C96 119.4(10) . . ?
C95 C96 C91 119.5(10) . . ?
C98 N97 C102 117.3(10) . . ?
C98 N97 Pt3 121.4(8) . . ?
C102 N97 Pt3 120.5(7) . . ?
N97 C98 C99 121.6(11) . . ?
C100 C99 C98 119.9(11) . . ?
C100 C99 N103 118.6(10) . . ?
C98 C99 N103 121.5(11) . . ?
C101 C100 C99 120.5(11) . . ?
C100 C101 C102 116.5(12) . . ?
N97 C102 C101 124.1(11) . . ?
C104 N103 C99 128.9(10) . . ?
O105 C104 N103 120.6(12) . . ?
O105 C104 C106 121.5(14) . . ?
N103 C104 C106 117.9(12) . . ?
N107 C106 C111 124.1(10) . . ?
N107 C106 C104 117.0(11) . . ?
C111 C106 C104 118.8(11) . . ?
C108 N107 C106 116.6(10) . . ?
N107 C108 C109 122.8(10) . . ?
N107 C108 C112 117.8(10) . . ?
C109 C108 C112 119.3(10) . . ?
C110 C109 C108 120.5(11) . . ?
C109 C110 C111 117.4(12) . . ?
C106 C111 C110 118.5(11) . . ?
O113 C112 N114 122.4(11) . . ?
O113 C112 C108 121.3(11) . . ?
N114 C112 C108 116.0(9) . . ?
C112 N114 C115 126.1(9) . . ?
C120 C115 C116 117.8(9) . . ?
C120 C115 N114 125.2(9) . . ?
C116 C115 N114 117.0(9) . . ?
N117 C116 C115 123.9(9) . . ?
C118 N117 C116 117.6(9) . . ?
C118 N117 Pt4 122.0(7) . . ?
C116 N117 Pt4 120.4(7) . . ?
N117 C118 C119 121.1(10) . . ?
C120 C119 C118 121.0(10) . . ?
C119 C120 C115 118.5(10) . . ?
C122 C121 P5 114.2(8) . . ?
C124 C123 P5 113.0(9) . . ?
C126 C125 P5 114.4(9) . . ?
C128 C127 P6 108.7(13) . . ?
C230 C129 C130 53(4) . . ?
C230 C129 P6 149(3) . . ?
C130 C129 P6 101.7(17) . . ?
C230 C130 C129 35.2(19) . . ?
C129 C230 C130 92(4) . . ?
C231 C131 C132 49.2(16) . . ?
C231 C131 P6 73.9(18) . . ?
C132 C131 P6 108.7(14) . . ?
C132 C231 C131 80(2) . . ?
C132 C231 P6 123(2) . . ?
C131 C231 P6 65(2) . . ?
C231 C132 C131 51.3(19) . . ?
C134 C133 P7 113.5(8) . . ?
C136 C135 P7 114.1(8) . . ?
C138 C137 P7 105.8(16) . . ?
C140 C139 P8 114.1(8) . . ?
C142 C141 P8 116.2(8) . . ?
C144 C143 P8 113.0(7) . . ?
F4 P9 F2 89.0(5) . . ?
F4 P9 F5 179.6(5) . . ?
F2 P9 F5 91.3(4) . . ?
F4 P9 F3 89.8(4) . . ?
F2 P9 F3 178.6(5) . . ?
F5 P9 F3 89.8(4) . . ?
F4 P9 F6 90.0(4) . . ?
F2 P9 F6 89.2(4) . . ?
F5 P9 F6 89.8(4) . . ?
F3 P9 F6 90.0(4) . . ?
F4 P9 F1 89.8(4) . . ?
F2 P9 F1 90.6(4) . . ?
F5 P9 F1 90.4(4) . . ?
F3 P9 F1 90.1(4) . . ?
F6 P9 F1 179.8(5) . . ?
F7 P10 F11 177.7(5) . . ?
F7 P10 F12 91.2(5) . . ?
F11 P10 F12 91.1(5) . . ?
F7 P10 F10 90.9(4) . . ?
F11 P10 F10 89.6(4) . . ?
F12 P10 F10 90.3(5) . . ?
F7 P10 F9 88.8(4) . . ?
F11 P10 F9 88.9(4) . . ?
F12 P10 F9 179.5(5) . . ?
F10 P10 F9 89.2(4) . . ?
F7 P10 F8 90.3(4) . . ?
F11 P10 F8 89.2(3) . . ?
F12 P10 F8 89.4(4) . . ?
F10 P10 F8 178.7(4) . . ?
F9 P10 F8 91.1(4) . . ?
F15 P11 F16 89.3(5) . . ?
F15 P11 F14 90.4(5) . . ?
F16 P11 F14 91.3(4) . . ?
F15 P11 F18 89.9(5) . . ?
F16 P11 F18 88.1(4) . . ?
F14 P11 F18 179.3(6) . . ?
F15 P11 F13 90.4(5) . . ?
F16 P11 F13 178.9(5) . . ?
F14 P11 F13 89.7(4) . . ?
F18 P11 F13 90.9(4) . . ?
F15 P11 F17 179.3(6) . . ?
F16 P11 F17 90.1(5) . . ?
F14 P11 F17 89.9(5) . . ?
F18 P11 F17 89.7(5) . . ?
F13 P11 F17 90.2(4) . . ?
F23 P12 F22 90.3(4) . . ?
F23 P12 F21 90.5(4) . . ?
F22 P12 F21 178.9(5) . . ?
F23 P12 F24 89.4(4) . . ?
F22 P12 F24 91.1(4) . . ?
F21 P12 F24 89.7(4) . . ?
F23 P12 F20 90.6(4) . . ?
F22 P12 F20 89.3(4) . . ?
F21 P12 F20 89.9(4) . . ?
F24 P12 F20 179.6(5) . . ?
F23 P12 F19 179.4(5) . . ?
F22 P12 F19 89.4(4) . . ?
F21 P12 F19 89.8(4) . . ?
F24 P12 F19 91.1(4) . . ?
F20 P12 F19 88.9(4) . . ?
F30 P13 F26 90.7(4) . . ?
F30 P13 F29 91.5(5) . . ?
F26 P13 F29 91.3(4) . . ?
F30 P13 F28 89.4(5) . . ?
F26 P13 F28 89.7(4) . . ?
F29 P13 F28 178.6(5) . . ?
F30 P13 F25 179.0(5) . . ?
F26 P13 F25 90.1(4) . . ?
F29 P13 F25 89.1(4) . . ?
F28 P13 F25 89.9(4) . . ?
F30 P13 F27 91.7(5) . . ?
F26 P13 F27 177.4(4) . . ?
F29 P13 F27 89.9(4) . . ?
F28 P13 F27 89.1(4) . . ?
F25 P13 F27 87.5(4) . . ?
F36 P14 F34 89.6(7) . . ?
F36 P14 F32 97.9(8) . . ?
F34 P14 F32 89.9(4) . . ?
F36 P14 F33 92.6(8) . . ?
F34 P14 F33 92.0(5) . . ?
F32 P14 F33 169.4(7) . . ?
F36 P14 F31 89.6(5) . . ?
F34 P14 F31 178.2(5) . . ?
F32 P14 F31 91.8(4) . . ?
F33 P14 F31 86.4(5) . . ?
F36 P14 F35 175.8(9) . . ?
F34 P14 F35 89.7(7) . . ?
F32 P14 F35 86.2(6) . . ?
F33 P14 F35 83.3(7) . . ?
F31 P14 F35 91.0(6) . . ?
F42 P15 F39 91.3(5) . . ?
F42 P15 F41 94.4(6) . . ?
F39 P15 F41 174.1(6) . . ?
F42 P15 F37 91.0(5) . . ?
F39 P15 F37 89.0(4) . . ?
F41 P15 F37 89.5(5) . . ?
F42 P15 F40 90.8(5) . . ?
F39 P15 F40 90.7(5) . . ?
F41 P15 F40 90.6(6) . . ?
F37 P15 F40 178.2(5) . . ?
F42 P15 F38 177.8(6) . . ?
F39 P15 F38 86.9(5) . . ?
F41 P15 F38 87.5(5) . . ?
F37 P15 F38 90.2(5) . . ?
F40 P15 F38 88.0(5) . . ?
F46 P16 F48 88.2(11) . . ?
F46 P16 F44 95.2(9) . . ?
F48 P16 F44 94.2(10) . . ?
F46 P16 F45 97.1(11) . . ?
F48 P16 F45 171.2(14) . . ?
F44 P16 F45 92.3(7) . . ?
F46 P16 F47 177.9(11) . . ?
F48 P16 F47 90.3(12) . . ?
F44 P16 F47 86.4(8) . . ?
F45 P16 F47 84.2(10) . . ?
F46 P16 F43 87.7(7) . . ?
F48 P16 F43 88.3(9) . . ?
F44 P16 F43 176.2(7) . . ?
F45 P16 F43 84.9(7) . . ?
F47 P16 F43 90.8(8) . . ?
Cl2 C1S Cl1 109.7(6) . . ?
Cl2 C1S Cl3 109.8(6) . . ?
Cl1 C1S Cl3 108.6(6) . . ?
Cl4 C2S Cl5 109.2(8) . . ?
Cl4 C2S Cl6 108.4(8) . . ?
Cl5 C2S Cl6 105.2(7) . . ?
Cl8 C3S Cl9 107.6(8) . . ?
Cl8 C3S Cl7 109.0(8) . . ?
Cl9 C3S Cl7 110.4(8) . . ?
Cl12 C4S Cl11 111.6(8) . . ?
Cl12 C4S Cl10 108.9(8) . . ?
Cl11 C4S Cl10 108.4(8) . . ?
Cl14 C5S Cl15 113.5(10) . . ?
Cl14 C5S Cl13 111.5(10) . . ?
Cl15 C5S Cl13 106.3(10) . . ?
Cl18 C6S Cl17 118.5(19) . . ?
Cl18 C6S Cl16 100.8(17) . . ?
Cl17 C6S Cl16 97.8(13) . . ?
Cl20 C7S Cl21 130(2) . . ?
Cl20 C7S Cl19 112(2) . . ?
Cl21 C7S Cl19 100.2(16) . . ?
O8S C9S C10S 119.9(12) . . ?
O8S C9S C11S 118.4(12) . . ?
C10S C9S C11S 121.4(12) . . ?
O12S C13S C15S 128(2) . . ?
O12S C13S C14S 111.5(18) . . ?
C15S C13S C14S 120.1(18) . . ?
C18S N17S C21S 62.383(4) . . ?
N20S C18S N17S 108.616(2) . . ?
N20S C18S C19S 75.321(3) . . ?
N17S C18S C19S 175.672(1) . . ?
N20S C18S C21S 166.059(1) . . ?
N17S C18S C21S 67.150(2) . . ?
C19S C18S C21S 109.462(3) . . ?
C18S C19S N20S 47.663(3) . . ?
C18S N20S C19S 57.016(4) . . ?
C18S C21S N17S 50.467(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N25 2.071(8) . ?
Pt1 N1 2.106(8) . ?
Pt1 P2 2.256(3) . ?
Pt1 P1 2.263(3) . ?
Pt2 N21 2.096(8) . ?
Pt2 N45 2.110(8) . ?
Pt2 P4 2.275(3) . ?
Pt2 P3 2.283(3) . ?
P1 C49 1.809(10) . ?
P1 C53 1.809(11) . ?
P1 C51 1.813(11) . ?
P2 C57 1.799(12) . ?
P2 C59 1.833(12) . ?
P2 C55 1.833(10) . ?
P3 C65 1.802(11) . ?
P3 C61 1.812(10) . ?
P3 C63 1.816(10) . ?
P4 C67 1.815(10) . ?
P4 C71 1.822(11) . ?
P4 C69 1.830(11) . ?
N1 C2 1.323(11) . ?
N1 C6 1.385(12) . ?
C2 C3 1.375(13) . ?
C3 N7 1.389(12) . ?
C3 C4 1.390(14) . ?
C4 C5 1.374(14) . ?
C5 C6 1.356(13) . ?
N7 C8 1.351(13) . ?
C8 O9 1.211(12) . ?
C8 C10 1.467(14) . ?
C10 N11 1.320(12) . ?
C10 C15 1.416(14) . ?
N11 C12 1.337(12) . ?
C12 C13 1.407(14) . ?
C12 C16 1.519(14) . ?
C13 C14 1.422(14) . ?
C14 C15 1.382(14) . ?
C16 O17 1.187(11) . ?
C16 N18 1.374(12) . ?
N18 C19 1.406(12) . ?
C19 C24 1.368(13) . ?
C19 C20 1.380(13) . ?
C20 N21 1.334(11) . ?
N21 C22 1.334(11) . ?
C22 C23 1.374(14) . ?
C23 C24 1.364(14) . ?
N25 C26 1.319(12) . ?
N25 C30 1.327(11) . ?
C26 C27 1.360(13) . ?
C27 C28 1.380(13) . ?
C27 N31 1.410(12) . ?
C28 C29 1.320(13) . ?
C29 C30 1.372(12) . ?
N31 C32 1.383(13) . ?
C32 O33 1.223(11) . ?
C32 C34 1.466(14) . ?
C34 N35 1.334(12) . ?
C34 C39 1.383(14) . ?
N35 C36 1.341(12) . ?
C36 C37 1.363(14) . ?
C36 C40 1.483(14) . ?
C37 C38 1.368(15) . ?
C38 C39 1.376(16) . ?
C40 O41 1.178(12) . ?
C40 N42 1.380(12) . ?
N42 C43 1.401(11) . ?
C43 C48 1.379(12) . ?
C43 C44 1.411(13) . ?
C44 N45 1.335(11) . ?
N45 C46 1.314(12) . ?
C46 C47 1.378(14) . ?
C47 C48 1.344(13) . ?
C49 C50 1.528(13) . ?
C51 C52 1.516(14) . ?
C53 C54 1.526(16) . ?
C55 C56 1.527(14) . ?
C57 C58 1.549(18) . ?
C59 C60 1.506(17) . ?
C61 C62 1.536(14) . ?
C63 C64 1.514(14) . ?
C65 C66 1.537(15) . ?
C67 C68 1.469(15) . ?
C69 C70 1.555(14) . ?
C71 C72 1.561(14) . ?
Pt3 N97 2.089(9) . ?
Pt3 N73 2.092(8) . ?
Pt3 P5 2.271(3) . ?
Pt3 P6 2.278(3) . ?
Pt4 N93 2.092(8) . ?
Pt4 N117 2.106(8) . ?
Pt4 P7 2.271(3) . ?
Pt4 P8 2.278(3) . ?
P5 C125 1.803(11) . ?
P5 C121 1.808(10) . ?
P5 C123 1.811(12) . ?
P6 C127 1.764(16) . ?
P6 C129 1.777(15) . ?
P6 C131 1.82(3) . ?
P6 C231 1.92(3) . ?
P7 C133 1.772(11) . ?
P7 C135 1.811(11) . ?
P7 C137 1.958(19) . ?
P8 C143 1.808(10) . ?
P8 C139 1.814(10) . ?
P8 C141 1.849(10) . ?
N73 C78 1.315(12) . ?
N73 C74 1.385(12) . ?
C74 C75 1.395(14) . ?
C75 C76 1.344(14) . ?
C75 N79 1.396(13) . ?
C76 C77 1.374(14) . ?
C77 C78 1.366(14) . ?
N79 C80 1.350(15) . ?
C80 O81 1.238(15) . ?
C80 C82 1.512(16) . ?
C82 N83 1.308(13) . ?
C82 C87 1.390(15) . ?
N83 C84 1.338(13) . ?
C84 C85 1.366(15) . ?
C84 C88 1.496(15) . ?
C85 C86 1.403(15) . ?
C86 C87 1.398(15) . ?
C88 O89 1.218(12) . ?
C88 N90 1.333(13) . ?
N90 C91 1.375(12) . ?
C91 C92 1.388(13) . ?
C91 C96 1.400(13) . ?
C92 N93 1.315(11) . ?
N93 C94 1.348(12) . ?
C94 C95 1.360(14) . ?
C95 C96 1.381(14) . ?
N97 C98 1.351(13) . ?
N97 C102 1.366(14) . ?
C98 C99 1.393(14) . ?
C99 C100 1.382(16) . ?
C99 N103 1.393(13) . ?
C100 C101 1.375(15) . ?
C101 C102 1.408(15) . ?
N103 C104 1.356(16) . ?
C104 O105 1.248(14) . ?
C104 C106 1.472(16) . ?
C106 N107 1.327(12) . ?
C106 C111 1.353(15) . ?
N107 C108 1.325(12) . ?
C108 C109 1.366(14) . ?
C108 C112 1.482(14) . ?
C109 C110 1.344(14) . ?
C110 C111 1.395(15) . ?
C112 O113 1.206(12) . ?
C112 N114 1.368(12) . ?
N114 C115 1.398(11) . ?
C115 C120 1.365(13) . ?
C115 C116 1.376(13) . ?
C116 N117 1.343(11) . ?
N117 C118 1.324(11) . ?
C118 C119 1.376(13) . ?
C119 C120 1.361(13) . ?
C121 C122 1.523(13) . ?
C123 C124 1.525(16) . ?
C125 C126 1.500(17) . ?
C127 C128 1.62(2) . ?
C129 C230 1.01(4) . ?
C129 C130 1.75(4) . ?
C130 C230 1.39(6) . ?
C131 C231 1.30(4) . ?
C131 C132 1.64(3) . ?
C231 C132 1.26(3) . ?
C133 C134 1.526(14) . ?
C135 C136 1.565(14) . ?
C137 C138 1.42(3) . ?
C139 C140 1.496(14) . ?
C141 C142 1.503(13) . ?
C143 C144 1.559(13) . ?
P9 F4 1.562(7) . ?
P9 F2 1.566(7) . ?
P9 F5 1.574(7) . ?
P9 F3 1.582(6) . ?
P9 F6 1.601(7) . ?
P9 F1 1.605(6) . ?
P10 F7 1.545(7) . ?
P10 F11 1.579(7) . ?
P10 F12 1.585(8) . ?
P10 F10 1.595(7) . ?
P10 F9 1.596(7) . ?
P10 F8 1.605(6) . ?
P11 F15 1.569(8) . ?
P11 F16 1.569(7) . ?
P11 F14 1.586(8) . ?
P11 F18 1.603(8) . ?
P11 F13 1.604(7) . ?
P11 F17 1.608(8) . ?
P12 F23 1.582(7) . ?
P12 F22 1.584(7) . ?
P12 F21 1.591(7) . ?
P12 F24 1.600(7) . ?
P12 F20 1.609(7) . ?
P12 F19 1.624(7) . ?
P13 F30 1.553(8) . ?
P13 F26 1.566(7) . ?
P13 F29 1.566(7) . ?
P13 F28 1.580(7) . ?
P13 F25 1.600(7) . ?
P13 F27 1.601(7) . ?
P14 F36 1.480(11) . ?
P14 F34 1.536(9) . ?
P14 F32 1.565(7) . ?
P14 F33 1.568(10) . ?
P14 F31 1.570(8) . ?
P14 F35 1.626(13) . ?
P15 F42 1.541(9) . ?
P15 F39 1.555(8) . ?
P15 F41 1.571(9) . ?
P15 F37 1.582(8) . ?
P15 F40 1.597(9) . ?
P15 F38 1.612(8) . ?
P16 F46 1.456(13) . ?
P16 F48 1.465(14) . ?
P16 F44 1.498(11) . ?
P16 F45 1.532(11) . ?
P16 F47 1.597(16) . ?
P16 F43 1.625(12) . ?
C1S Cl2 1.750(11) . ?
C1S Cl1 1.777(11) . ?
C1S Cl3 1.780(11) . ?
C2S Cl4 1.745(14) . ?
C2S Cl5 1.755(14) . ?
C2S Cl6 1.827(15) . ?
C3S Cl8 1.735(15) . ?
C3S Cl9 1.751(14) . ?
C3S Cl7 1.752(14) . ?
C4S Cl12 1.701(14) . ?
C4S Cl11 1.750(15) . ?
C4S Cl10 1.832(14) . ?
C5S Cl14 1.692(17) . ?
C5S Cl15 1.716(17) . ?
C5S Cl13 1.846(18) . ?
C6S Cl18 1.37(3) . ?
C6S Cl17 1.72(3) . ?
C6S Cl16 2.04(3) . ?
C7S Cl20 1.20(3) . ?
C7S Cl21 1.76(3) . ?
C7S Cl19 2.13(3) . ?
O8S C9S 1.243(14) . ?
C9S C10S 1.468(16) . ?
C9S C11S 1.497(17) . ?
O12S C13S 1.256(18) . ?
C13S C15S 1.45(3) . ?
C13S C14S 1.57(2) . ?
N17S C18S 1.2740 . ?
N17S C21S 1.5223 . ?
C18S N20S 1.2575 . ?
C18S C19S 1.42697(11) . ?
C18S C21S 1.4637 . ?
C19S N20S 1.6456 . ?
