#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/05/4120560.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_4120560
loop_
_publ_author_name
'Takezawa, Hiroki'
'Murase, Takashi'
'Resnati, Giuseppe'
'Metrangolo, Pierangelo'
'Fujita, Makoto'
_publ_contact_author             'Makoto Fujita'
_publ_section_title
;
 Recognition of polyfluorinated compounds through self-aggregation in a
 cavity.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1786
_journal_page_last               1788
_journal_paper_doi               10.1021/ja412893c
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C256 H310.7 F56 N90.79 O173.83 Pd12'
_chemical_formula_weight         9781.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.9900(10)
_cell_angle_beta                 90.625(2)
_cell_angle_gamma                119.3710(10)
_cell_formula_units_Z            1
_cell_length_a                   24.284(3)
_cell_length_b                   24.306(3)
_cell_length_c                   24.636(3)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.524
_cell_measurement_theta_min      2.234
_cell_volume                     10907(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'focusing mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            121593
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.9532
_exptl_absorpt_correction_T_min  0.9147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4999
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3026
_refine_ls_number_reflns         47468
_refine_ls_number_restraints     1054
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1230P)²+51.0097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2119
_refine_ls_wR_factor_ref         0.2437
_reflns_number_gt                30437
_reflns_number_total             47468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja412893c_si_002.cif
_cod_data_source_block           1-2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C256 H310.70 F56 N90.79 O173.83 Pd12'
_cod_database_code               4120560
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.91699(3) 0.25653(3) 0.10644(3) 0.03260(13) Uani 1 1 d . . .
Pd2 Pd 0.83577(2) 0.75018(3) 0.10885(2) 0.02774(12) Uani 1 1 d . . .
Pd3 Pd 0.34437(3) 0.18210(3) 0.10966(2) 0.02992(13) Uani 1 1 d . . .
Pd4 Pd 0.40040(3) -0.25372(3) -0.40097(3) 0.03203(13) Uani 1 1 d . . .
Pd5 Pd 0.34014(3) 0.25274(3) -0.39293(2) 0.02910(12) Uani 1 1 d . . .
Pd6 Pd 0.90800(2) 0.30705(3) -0.39409(2) 0.02516(12) Uani 1 1 d . . .
N1 N 0.8609(3) 0.2995(3) 0.1223(3) 0.0320(12) Uani 1 1 d . . .
N2 N 0.4431(3) 0.2496(3) 0.1256(3) 0.0350(13) Uani 1 1 d . . .
N3 N 0.8051(3) 0.6643(3) 0.1234(3) 0.0320(12) Uani 1 1 d . . .
N4 N 0.6794(3) 0.3445(3) 0.1313(3) 0.0370(13) Uani 1 1 d . . .
N5 N 0.6660(3) 0.4348(3) 0.1301(3) 0.0353(13) Uani 1 1 d . . .
N6 N 0.7692(3) 0.4464(3) 0.1299(3) 0.0344(13) Uani 1 1 d . . .
N7 N 0.8718(3) 0.2061(3) 0.0134(3) 0.0295(12) Uani 1 1 d . . .
N8 N 0.8691(3) 0.2399(3) -0.3577(2) 0.0302(12) Uani 1 1 d . B .
N9 N 0.4961(3) -0.1689(3) -0.3583(3) 0.0337(13) Uani 1 1 d . A .
N10 N 0.8062(3) 0.1524(3) -0.2050(3) 0.0337(13) Uani 1 1 d . . .
N11 N 0.7150(3) 0.0604(3) -0.2964(3) 0.0333(13) Uani 1 1 d . . .
N12 N 0.7147(3) 0.0522(3) -0.2033(3) 0.0333(13) Uani 1 1 d . . .
N13 N 0.8055(3) 0.6746(3) 0.0155(3) 0.0306(12) Uani 1 1 d . . .
N14 N 0.4386(3) 0.3067(3) -0.3527(3) 0.0310(12) Uani 1 1 d . . .
N15 N 0.8535(3) 0.3468(3) -0.3531(3) 0.0331(13) Uani 1 1 d . B .
N16 N 0.6634(3) 0.4664(3) -0.2014(3) 0.0328(13) Uani 1 1 d . . .
N17 N 0.6737(3) 0.3852(3) -0.2918(3) 0.0337(13) Uani 1 1 d . . .
N18 N 0.7656(3) 0.4776(3) -0.2001(3) 0.0347(13) Uani 1 1 d . . .
N19 N 0.3383(3) 0.1446(3) 0.0164(3) 0.0344(13) Uani 1 1 d . . .
N20 N 0.3780(3) -0.1777(3) -0.3568(3) 0.0326(12) Uani 1 1 d . A .
N21 N 0.3288(3) 0.1918(3) -0.3528(3) 0.0317(12) Uani 1 1 d . . .
N22 N 0.3519(3) 0.0195(3) -0.2007(3) 0.0339(13) Uani 1 1 d . . .
N23 N 0.3471(3) 0.0286(3) -0.2919(3) 0.0307(12) Uani 1 1 d . . .
N24 N 0.3370(3) 0.1094(3) -0.2000(3) 0.0337(13) Uani 1 1 d . . .
N25 N 0.9755(3) 0.2154(4) 0.0895(3) 0.0497(17) Uani 1 1 d . . .
N26 N 0.9650(3) 0.3088(4) 0.2003(3) 0.0497(17) Uani 1 1 d . . .
N27 N 0.8637(3) 0.8258(3) 0.2028(3) 0.0387(14) Uani 1 1 d . . .
N28 N 0.8650(3) 0.8360(3) 0.0939(3) 0.0363(13) Uani 1 1 d . . .
N29 N 0.3505(3) 0.2183(3) 0.2037(3) 0.0400(14) Uani 1 1 d . . .
N30 N 0.2450(3) 0.1121(4) 0.0929(3) 0.0432(15) Uani 1 1 d . . .
N33 N 0.3527(3) 0.3152(3) -0.4330(3) 0.0406(14) Uani 1 1 d . . .
N34 N 0.2409(3) 0.2006(4) -0.4317(3) 0.0410(15) Uani 1 1 d . . .
C1 C 0.7994(4) 0.2628(4) 0.1236(4) 0.0387(17) Uani 1 1 d . . .
H1 H 0.7825 0.2175 0.1222 0.046 Uiso 1 1 calc R . .
C2 C 0.7589(4) 0.2883(4) 0.1270(4) 0.0414(18) Uani 1 1 d . . .
H2 H 0.7149 0.2610 0.1280 0.050 Uiso 1 1 calc R . .
C3 C 0.7835(3) 0.3542(4) 0.1289(3) 0.0318(14) Uani 1 1 d . . .
C4 C 0.8481(4) 0.3927(4) 0.1285(4) 0.0384(16) Uani 1 1 d . . .
H4 H 0.8661 0.4382 0.1303 0.046 Uiso 1 1 calc R . .
C5 C 0.8864(4) 0.3649(4) 0.1256(3) 0.0382(16) Uani 1 1 d . . .
H5 H 0.9310 0.3918 0.1258 0.046 Uiso 1 1 calc R . .
C6 C 0.7411(3) 0.3833(4) 0.1305(3) 0.0337(15) Uani 1 1 d . . .
C7 C 0.4673(4) 0.3111(4) 0.1240(4) 0.0415(18) Uani 1 1 d . . .
H7 H 0.4386 0.3260 0.1202 0.050 Uiso 1 1 calc R . .
C8 C 0.5331(4) 0.3541(4) 0.1278(4) 0.0410(17) Uani 1 1 d . . .
H8 H 0.5497 0.3993 0.1293 0.049 Uiso 1 1 calc R . .
C9 C 0.5743(3) 0.3304(4) 0.1295(3) 0.0347(15) Uani 1 1 d . . .
C10 C 0.5480(4) 0.2661(4) 0.1304(4) 0.0455(19) Uani 1 1 d . . .
H10 H 0.5748 0.2485 0.1326 0.055 Uiso 1 1 calc R . .
C11 C 0.4829(4) 0.2278(5) 0.1282(4) 0.047(2) Uani 1 1 d . . .
H11 H 0.4655 0.1834 0.1285 0.056 Uiso 1 1 calc R . .
C12 C 0.6439(3) 0.3727(4) 0.1307(3) 0.0336(15) Uani 1 1 d . . .
C13 C 0.8443(3) 0.6412(4) 0.1264(3) 0.0339(15) Uani 1 1 d . . .
H13 H 0.8888 0.6685 0.1264 0.041 Uiso 1 1 calc R . .
C14 C 0.8217(3) 0.5788(4) 0.1294(4) 0.0364(16) Uani 1 1 d . . .
H14 H 0.8504 0.5634 0.1317 0.044 Uiso 1 1 calc R . .
C15 C 0.7568(3) 0.5382(3) 0.1292(3) 0.0308(14) Uani 1 1 d . . .
C16 C 0.7171(3) 0.5632(4) 0.1254(4) 0.0369(16) Uani 1 1 d . . .
H16 H 0.6723 0.5367 0.1248 0.044 Uiso 1 1 calc R . .
C17 C 0.7419(3) 0.6256(4) 0.1226(4) 0.0394(17) Uani 1 1 d . . .
H17 H 0.7141 0.6419 0.1200 0.047 Uiso 1 1 calc R . .
C18 C 0.7290(3) 0.4690(4) 0.1301(3) 0.0322(15) Uani 1 1 d . . .
C19 C 0.8998(3) 0.2391(4) -0.0192(3) 0.0344(15) Uani 1 1 d . . .
H19 H 0.9424 0.2833 0.0010 0.041 Uiso 1 1 calc R . .
C20 C 0.8696(3) 0.2114(4) -0.0802(3) 0.0369(16) Uani 1 1 d . . .
H20 H 0.8907 0.2365 -0.1018 0.044 Uiso 1 1 calc R . .
C21 C 0.8081(3) 0.1468(4) -0.1105(3) 0.0308(14) Uani 1 1 d . . .
C22 C 0.7785(3) 0.1135(4) -0.0766(3) 0.0337(15) Uani 1 1 d . . .
H22 H 0.7357 0.0696 -0.0956 0.040 Uiso 1 1 calc R . .
C23 C 0.8114(3) 0.1444(4) -0.0154(3) 0.0350(15) Uani 1 1 d . . .
H23 H 0.7906 0.1211 0.0076 0.042 Uiso 1 1 calc R . .
C24 C 0.7741(3) 0.1152(4) -0.1768(3) 0.0296(14) Uani 1 1 d . . .
C25 C 0.8096(3) 0.1772(4) -0.3880(3) 0.0327(15) Uani 1 1 d . . .
H25 H 0.7883 0.1603 -0.4297 0.039 Uiso 1 1 calc R B .
C26 C 0.7784(3) 0.1363(4) -0.3599(3) 0.0331(15) Uani 1 1 d . B .
H26 H 0.7372 0.0906 -0.3828 0.040 Uiso 1 1 calc R . .
C27 C 0.8079(3) 0.1624(4) -0.2980(3) 0.0321(15) Uani 1 1 d . . .
C28 C 0.8681(4) 0.2276(4) -0.2671(3) 0.0426(18) Uani 1 1 d . B .
H28 H 0.8891 0.2471 -0.2245 0.051 Uiso 1 1 calc R . .
C29 C 0.8985(4) 0.2651(4) -0.2980(3) 0.0413(18) Uani 1 1 d . . .
H29 H 0.9409 0.3095 -0.2766 0.050 Uiso 1 1 calc R B .
C30 C 0.7745(3) 0.1226(4) -0.2647(3) 0.0332(15) Uani 1 1 d . B .
C31 C 0.5257(3) -0.1420(4) -0.2977(3) 0.0356(16) Uani 1 1 d . . .
H31 H 0.5031 -0.1671 -0.2766 0.043 Uiso 1 1 calc R A .
C32 C 0.5882(3) -0.0785(4) -0.2660(3) 0.0349(16) Uani 1 1 d . A .
H32 H 0.6085 -0.0606 -0.2236 0.042 Uiso 1 1 calc R . .
C33 C 0.6208(3) -0.0415(4) -0.2963(3) 0.0307(14) Uani 1 1 d . . .
C34 C 0.5904(3) -0.0698(4) -0.3586(3) 0.0358(16) Uani 1 1 d . A .
H34 H 0.6124 -0.0459 -0.3808 0.043 Uiso 1 1 calc R . .
C35 C 0.5277(3) -0.1330(4) -0.3879(3) 0.0321(15) Uani 1 1 d . . .
H35 H 0.5064 -0.1514 -0.4302 0.039 Uiso 1 1 calc R A .
C36 C 0.6873(3) 0.0276(3) -0.2638(3) 0.0307(14) Uani 1 1 d . A .
C37 C 0.7440(3) 0.6431(4) -0.0188(3) 0.0379(17) Uani 1 1 d . . .
H37 H 0.7184 0.6617 0.0000 0.046 Uiso 1 1 calc R . .
C38 C 0.7171(4) 0.5856(4) -0.0792(3) 0.0382(16) Uani 1 1 d . . .
H38 H 0.6730 0.5636 -0.1016 0.046 Uiso 1 1 calc R . .
C39 C 0.7548(3) 0.5594(4) -0.1077(3) 0.0300(14) Uani 1 1 d . . .
C40 C 0.8186(3) 0.5930(4) -0.0726(3) 0.0308(14) Uani 1 1 d . . .
H40 H 0.8459 0.5768 -0.0907 0.037 Uiso 1 1 calc R . .
C41 C 0.8420(3) 0.6501(4) -0.0113(3) 0.0325(15) Uani 1 1 d . . .
H41 H 0.8856 0.6727 0.0124 0.039 Uiso 1 1 calc R . .
C42 C 0.7268(3) 0.4979(4) -0.1734(3) 0.0313(14) Uani 1 1 d . . .
C43 C 0.4745(3) 0.2817(4) -0.3822(3) 0.0338(15) Uani 1 1 d . . .
H43 H 0.4542 0.2405 -0.4238 0.041 Uiso 1 1 calc R . .
C44 C 0.5395(3) 0.3138(4) -0.3538(3) 0.0339(15) Uani 1 1 d . . .
H44 H 0.5639 0.2952 -0.3757 0.041 Uiso 1 1 calc R . .
C45 C 0.5693(3) 0.3738(4) -0.2928(3) 0.0331(15) Uani 1 1 d . . .
C46 C 0.5314(4) 0.3982(4) -0.2628(3) 0.0374(16) Uani 1 1 d . . .
H46 H 0.5502 0.4389 -0.2210 0.045 Uiso 1 1 calc R . .
C47 C 0.4667(3) 0.3636(4) -0.2937(3) 0.0352(16) Uani 1 1 d . . .
H47 H 0.4410 0.3807 -0.2726 0.042 Uiso 1 1 calc R . .
C48 C 0.6395(3) 0.4102(4) -0.2607(3) 0.0325(15) Uani 1 1 d . . .
C49 C 0.8793(3) 0.4032(4) -0.2932(3) 0.0341(15) Uani 1 1 d . . .
H49 H 0.9240 0.4263 -0.2719 0.041 Uiso 1 1 calc R B .
C50 C 0.8428(3) 0.4283(4) -0.2617(3) 0.0376(16) Uani 1 1 d . B .
H50 H 0.8621 0.4682 -0.2195 0.045 Uiso 1 1 calc R . .
C51 C 0.7776(3) 0.3949(4) -0.2925(3) 0.0321(15) Uani 1 1 d . . .
C52 C 0.7512(3) 0.3364(4) -0.3531(3) 0.0344(15) Uani 1 1 d . B .
H52 H 0.7062 0.3117 -0.3749 0.041 Uiso 1 1 calc R . .
C53 C 0.7900(3) 0.3139(4) -0.3822(3) 0.0330(15) Uani 1 1 d . . .
H53 H 0.7712 0.2737 -0.4243 0.040 Uiso 1 1 calc R B .
C54 C 0.7362(3) 0.4200(4) -0.2601(3) 0.0320(15) Uani 1 1 d . B .
C55 C 0.3416(4) 0.0868(4) -0.0162(3) 0.0413(18) Uani 1 1 d . . .
H55 H 0.3425 0.0611 0.0034 0.050 Uiso 1 1 calc R . .
C56 C 0.3437(4) 0.0628(4) -0.0779(3) 0.0396(17) Uani 1 1 d . . .
H56 H 0.3466 0.0214 -0.1003 0.047 Uiso 1 1 calc R . .
C57 C 0.3416(4) 0.1002(4) -0.1064(3) 0.0347(15) Uani 1 1 d . . .
C58 C 0.3385(4) 0.1605(4) -0.0725(3) 0.0349(15) Uani 1 1 d . . .
H58 H 0.3377 0.1872 -0.0910 0.042 Uiso 1 1 calc R . .
C59 C 0.3366(4) 0.1817(4) -0.0109(3) 0.0348(16) Uani 1 1 d . . .
H59 H 0.3340 0.2230 0.0127 0.042 Uiso 1 1 calc R . .
C60 C 0.3440(3) 0.0749(4) -0.1734(3) 0.0334(15) Uani 1 1 d . . .
C61 C 0.3699(4) -0.1455(4) -0.3860(3) 0.0361(16) Uani 1 1 d . . .
H61 H 0.3701 -0.1627 -0.4289 0.043 Uiso 1 1 calc R A .
C62 C 0.3616(4) -0.0891(4) -0.3562(3) 0.0349(15) Uani 1 1 d . A .
H62 H 0.3554 -0.0680 -0.3782 0.042 Uiso 1 1 calc R . .
C63 C 0.3623(3) -0.0627(4) -0.2935(3) 0.0317(14) Uani 1 1 d . . .
C64 C 0.3703(4) -0.0958(4) -0.2636(3) 0.0397(17) Uani 1 1 d . A .
H64 H 0.3706 -0.0791 -0.2207 0.048 Uiso 1 1 calc R . .
C65 C 0.3778(4) -0.1532(4) -0.2963(3) 0.0384(16) Uani 1 1 d . . .
H65 H 0.3830 -0.1760 -0.2755 0.046 Uiso 1 1 calc R A .
C66 C 0.3530(3) -0.0016(4) -0.2606(3) 0.0310(14) Uani 1 1 d . A .
C67 C 0.3300(4) 0.2171(4) -0.2917(3) 0.0386(17) Uani 1 1 d . . .
H67 H 0.3290 0.2597 -0.2694 0.046 Uiso 1 1 calc R . .
C68 C 0.3328(4) 0.1829(4) -0.2607(3) 0.0362(16) Uani 1 1 d . . .
H68 H 0.3333 0.2017 -0.2176 0.043 Uiso 1 1 calc R . .
C69 C 0.3346(3) 0.1212(4) -0.2921(3) 0.0289(14) Uani 1 1 d . . .
C70 C 0.3326(4) 0.0943(4) -0.3555(3) 0.0354(15) Uani 1 1 d . . .
H70 H 0.3322 0.0508 -0.3786 0.042 Uiso 1 1 calc R . .
C71 C 0.3313(4) 0.1310(4) -0.3846(3) 0.0398(18) Uani 1 1 d . . .
H71 H 0.3321 0.1139 -0.4273 0.048 Uiso 1 1 calc R . .
C72 C 0.3394(3) 0.0841(4) -0.2599(3) 0.0299(14) Uani 1 1 d . . .
C73 C 0.9392(5) 0.1356(5) 0.0408(5) 0.071(3) Uani 1 1 d . . .
H73A H 0.9679 0.1178 0.0402 0.107 Uiso 1 1 calc R . .
H73B H 0.9266 0.1286 -0.0008 0.107 Uiso 1 1 calc R . .
H73C H 0.8995 0.1081 0.0510 0.107 Uiso 1 1 calc R . .
C74 C 1.0302(5) 0.2565(6) 0.0681(5) 0.063(3) Uani 1 1 d . . .
H74A H 1.0629 0.2439 0.0684 0.095 Uiso 1 1 calc R . .
H74B H 1.0513 0.3093 0.0965 0.095 Uiso 1 1 calc R . .
H74C H 1.0126 0.2432 0.0252 0.095 Uiso 1 1 calc R . .
C75 C 1.0007(6) 0.2247(6) 0.1502(5) 0.077(3) Uani 1 1 d . . .
H75A H 1.0389 0.2199 0.1493 0.092 Uiso 1 1 calc R . .
H75B H 0.9658 0.1865 0.1572 0.092 Uiso 1 1 calc R . .
C76 C 1.0210(5) 0.2990(6) 0.2019(5) 0.074(3) Uani 1 1 d . . .
H76A H 1.0590 0.3370 0.1971 0.089 Uiso 1 1 calc R . .
H76B H 1.0349 0.3051 0.2432 0.089 Uiso 1 1 calc R . .
C77 C 0.9906(5) 0.3878(5) 0.2352(4) 0.063(3) Uani 1 1 d . . .
H77A H 1.0161 0.4102 0.2784 0.094 Uiso 1 1 calc R . .
H77B H 0.9537 0.3941 0.2362 0.094 Uiso 1 1 calc R . .
H77C H 1.0191 0.4116 0.2141 0.094 Uiso 1 1 calc R . .
C78 C 0.9190(6) 0.2730(6) 0.2301(5) 0.078(3) Uani 1 1 d . . .
H78A H 0.9430 0.2928 0.2732 0.118 Uiso 1 1 calc R . .
H78B H 0.8995 0.2201 0.2056 0.118 Uiso 1 1 calc R . .
H78C H 0.8840 0.2824 0.2313 0.118 Uiso 1 1 calc R . .
C79 C 0.8137(5) 0.8023(5) 0.2359(4) 0.051(2) Uani 1 1 d . . .
H79A H 0.8250 0.8446 0.2769 0.076 Uiso 1 1 calc R . .
H79B H 0.8131 0.7649 0.2422 0.076 Uiso 1 1 calc R . .
H79C H 0.7700 0.7818 0.2104 0.076 Uiso 1 1 calc R . .
C80 C 0.9265(5) 0.8433(5) 0.2359(4) 0.059(2) Uani 1 1 d . . .
H80A H 0.9397 0.8801 0.2806 0.089 Uiso 1 1 calc R . .
H80B H 0.9609 0.8625 0.2168 0.089 Uiso 1 1 calc R . .
H80C H 0.9202 0.7986 0.2323 0.089 Uiso 1 1 calc R . .
C81 C 0.8739(5) 0.8937(4) 0.2061(4) 0.050(2) Uani 1 1 d . . .
H81A H 0.8309 0.8882 0.1984 0.060 Uiso 1 1 calc R . .
H81B H 0.9021 0.9369 0.2486 0.060 Uiso 1 1 calc R . .
C82 C 0.9062(4) 0.9045(4) 0.1575(4) 0.049(2) Uani 1 1 d . . .
H82A H 0.9510 0.9147 0.1676 0.058 Uiso 1 1 calc R . .
H82B H 0.9105 0.9469 0.1570 0.058 Uiso 1 1 calc R . .
C83 C 0.9037(4) 0.8373(4) 0.0481(4) 0.0463(19) Uani 1 1 d . . .
H83A H 0.9206 0.8826 0.0472 0.070 Uiso 1 1 calc R . .
H83B H 0.8755 0.7949 0.0061 0.070 Uiso 1 1 calc R . .
H83C H 0.9408 0.8353 0.0608 0.070 Uiso 1 1 calc R . .
C84 C 0.8055(4) 0.8326(5) 0.0711(4) 0.051(2) Uani 1 1 d . . .
H84A H 0.8194 0.8782 0.0716 0.077 Uiso 1 1 calc R . .
H84B H 0.7771 0.8266 0.0988 0.077 Uiso 1 1 calc R . .
H84C H 0.7811 0.7910 0.0280 0.077 Uiso 1 1 calc R . .
C85 C 0.4018(4) 0.2186(6) 0.2371(4) 0.058(2) Uani 1 1 d . . .
H85A H 0.3964 0.2262 0.2786 0.088 Uiso 1 1 calc R . .
H85B H 0.4456 0.2584 0.2423 0.088 Uiso 1 1 calc R . .
H85C H 0.3975 0.1716 0.2125 0.088 Uiso 1 1 calc R . .
C86 C 0.3625(5) 0.2922(5) 0.2351(4) 0.065(3) Uani 1 1 d . . .
H86A H 0.3635 0.3083 0.2794 0.097 Uiso 1 1 calc R . .
H86B H 0.3271 0.2909 0.2139 0.097 Uiso 1 1 calc R . .
H86C H 0.4050 0.3265 0.2327 0.097 Uiso 1 1 calc R . .
C87 C 0.2839(4) 0.1639(6) 0.2045(4) 0.059(2) Uani 1 1 d . . .
H87A H 0.2826 0.1201 0.1982 0.071 Uiso 1 1 calc R . .
H87B H 0.2766 0.1864 0.2459 0.071 Uiso 1 1 calc R . .
C88 C 0.2320(5) 0.1422(6) 0.1544(4) 0.066(3) Uani 1 1 d . . .
H88A H 0.2308 0.1852 0.1627 0.079 Uiso 1 1 calc R . .
H88B H 0.1886 0.1046 0.1535 0.079 Uiso 1 1 calc R . .
C89 C 0.2026(4) 0.1083(6) 0.0452(5) 0.065(3) Uani 1 1 d . . .
H89A H 0.1561 0.0781 0.0426 0.098 Uiso 1 1 calc R . .
H89B H 0.2094 0.0865 0.0039 0.098 Uiso 1 1 calc R . .
H89C H 0.2144 0.1579 0.0579 0.098 Uiso 1 1 calc R . .
C90 C 0.2291(5) 0.0374(5) 0.0712(5) 0.060(2) Uani 1 1 d . . .
H90A H 0.1858 0.0082 0.0755 0.090 Uiso 1 1 calc R . .
H90B H 0.2627 0.0404 0.0967 0.090 Uiso 1 1 calc R . .
H90C H 0.2283 0.0143 0.0268 0.090 Uiso 1 1 calc R . .
C97 C 0.3720(5) 0.3899(5) -0.3829(4) 0.059(2) Uani 1 1 d . . .
H97A H 0.3768 0.4192 -0.4021 0.088 Uiso 1 1 calc R . .
H97B H 0.4140 0.4138 -0.3525 0.088 Uiso 1 1 calc R . .
H97C H 0.3378 0.3858 -0.3612 0.088 Uiso 1 1 calc R . .
C98 C 0.4041(4) 0.3229(5) -0.4667(4) 0.0473(19) Uani 1 1 d . . .
H98A H 0.4047 0.3482 -0.4888 0.071 Uiso 1 1 calc R . .
H98B H 0.3940 0.2742 -0.4973 0.071 Uiso 1 1 calc R . .
H98C H 0.4473 0.3514 -0.4362 0.071 Uiso 1 1 calc R . .
C99 C 0.2881(4) 0.2768(5) -0.4789(4) 0.049(2) Uani 1 1 d . . .
H99A H 0.2861 0.3113 -0.4887 0.059 Uiso 1 1 calc R . .
H99B H 0.2828 0.2360 -0.5186 0.059 Uiso 1 1 calc R . .
C100 C 0.2342(4) 0.2478(5) -0.4512(5) 0.056(2) Uani 1 1 d . . .
H00A H 0.1909 0.2188 -0.4826 0.067 Uiso 1 1 calc R . .
H00B H 0.2367 0.2891 -0.4141 0.067 Uiso 1 1 calc R . .
C101 C 0.2149(4) 0.1266(5) -0.4889(4) 0.054(2) Uani 1 1 d . . .
H01A H 0.1681 0.1032 -0.5085 0.081 Uiso 1 1 calc R . .
H01B H 0.2197 0.0958 -0.4761 0.081 Uiso 1 1 calc R . .
H01C H 0.2398 0.1325 -0.5191 0.081 Uiso 1 1 calc R . .
C102 C 0.2014(4) 0.1895(6) -0.3870(4) 0.058(2) Uani 1 1 d . . .
H02A H 0.1561 0.1721 -0.4054 0.088 Uiso 1 1 calc R . .
H02B H 0.2212 0.2361 -0.3471 0.088 Uiso 1 1 calc R . .
H02C H 0.2011 0.1531 -0.3793 0.088 Uiso 1 1 calc R . .
N131 N 0.4229(3) -0.3309(4) -0.4473(4) 0.0506(17) Uani 0.45(2) 1 d P A 1
N132 N 0.3029(3) -0.3397(4) -0.4457(3) 0.0508(17) Uani 0.45(2) 1 d P A 1
C91 C 0.4464(14) -0.3236(14) -0.5031(13) 0.050(6) Uani 0.45(2) 1 d PU A 1
H91A H 0.4550 -0.3616 -0.5271 0.076 Uiso 0.45(2) 1 calc PR A 1
H91B H 0.4870 -0.2751 -0.4871 0.076 Uiso 0.45(2) 1 calc PR A 1
H91C H 0.4121 -0.3294 -0.5306 0.076 Uiso 0.45(2) 1 calc PR A 1
C92 C 0.4819(14) -0.3172(14) -0.4050(12) 0.067(7) Uani 0.45(2) 1 d PU A 1
H92A H 0.4899 -0.3559 -0.4284 0.100 Uiso 0.45(2) 1 calc PR A 1
H92B H 0.4712 -0.3178 -0.3669 0.100 Uiso 0.45(2) 1 calc PR A 1
H92C H 0.5216 -0.2695 -0.3930 0.100 Uiso 0.45(2) 1 calc PR A 1
C93 C 0.3640(10) -0.4025(10) -0.4641(11) 0.045(5) Uani 0.45(2) 1 d PU A 1
H93A H 0.3565 -0.4063 -0.4262 0.054 Uiso 0.45(2) 1 calc PR A 1
H93B H 0.3681 -0.4431 -0.4937 0.054 Uiso 0.45(2) 1 calc PR A 1
C94 C 0.3088(10) -0.4035(10) -0.4954(11) 0.043(5) Uani 0.45(2) 1 d PU A 1
H94A H 0.2666 -0.4513 -0.5109 0.051 Uiso 0.45(2) 1 calc PR A 1
H94B H 0.3185 -0.3969 -0.5318 0.051 Uiso 0.45(2) 1 calc PR A 1
C95 C 0.2643(11) -0.3295(13) -0.4748(11) 0.045(5) Uani 0.45(2) 1 d PU A 1
H95A H 0.2248 -0.3357 -0.4644 0.054 Uiso 0.45(2) 1 calc PR A 1
H95B H 0.2765 -0.3160 -0.5057 0.054 Uiso 0.45(2) 1 calc PR A 1
C96 C 0.2777(10) -0.3611(12) -0.3974(9) 0.053(6) Uani 0.45(2) 1 d PU A 1
H96A H 0.2332 -0.4060 -0.4177 0.080 Uiso 0.45(2) 1 calc PR A 1
H96B H 0.2763 -0.3214 -0.3633 0.080 Uiso 0.45(2) 1 calc PR A 1
H96C H 0.3073 -0.3697 -0.3801 0.080 Uiso 0.45(2) 1 calc PR A 1
N231 N 0.4229(3) -0.3309(4) -0.4473(4) 0.0506(17) Uani 0.55(2) 1 d P A 2
N232 N 0.3029(3) -0.3397(4) -0.4457(3) 0.0508(17) Uani 0.55(2) 1 d P A 2
C291 C 0.4666(12) -0.3146(14) -0.4838(12) 0.063(7) Uani 0.55(2) 1 d PU A 2
H91D H 0.4745 -0.3538 -0.5045 0.095 Uiso 0.55(2) 1 calc PR A 2
H91E H 0.5085 -0.2680 -0.4563 0.095 Uiso 0.55(2) 1 calc PR A 2
H91F H 0.4469 -0.3108 -0.5158 0.095 Uiso 0.55(2) 1 calc PR A 2
C292 C 0.4416(17) -0.3443(15) -0.3992(13) 0.099(8) Uani 0.55(2) 1 d PU A 2
H92D H 0.4611 -0.3731 -0.4160 0.148 Uiso 0.55(2) 1 calc PR A 2
H92E H 0.4023 -0.3715 -0.3884 0.148 Uiso 0.55(2) 1 calc PR A 2
H92F H 0.4738 -0.2973 -0.3614 0.148 Uiso 0.55(2) 1 calc PR A 2
C293 C 0.3545(10) -0.4032(10) -0.4934(11) 0.059(5) Uani 0.55(2) 1 d PU A 2
H93C H 0.3477 -0.4060 -0.5345 0.071 Uiso 0.45(2) 1 calc PR A 2
H93D H 0.3553 -0.4462 -0.5008 0.071 Uiso 0.45(2) 1 calc PR A 2
C294 C 0.2986(9) -0.4060(10) -0.4679(11) 0.058(5) Uani 0.55(2) 1 d PU A 2
H94C H 0.2565 -0.4466 -0.5014 0.069 Uiso 0.55(2) 1 calc PR A 2
H94D H 0.2990 -0.4159 -0.4330 0.069 Uiso 0.55(2) 1 calc PR A 2
C295 C 0.2752(12) -0.3319(14) -0.4981(12) 0.068(7) Uani 0.55(2) 1 d PU A 2
H95D H 0.2370 -0.3798 -0.5303 0.103 Uiso 0.55(2) 1 calc PR A 2
H95E H 0.3096 -0.3135 -0.5177 0.103 Uiso 0.55(2) 1 calc PR A 2
H95F H 0.2617 -0.2973 -0.4790 0.103 Uiso 0.55(2) 1 calc PR A 2
C296 C 0.2586(11) -0.3350(13) -0.3994(11) 0.083(7) Uani 0.55(2) 1 d PU A 2
H96D H 0.2149 -0.3810 -0.4192 0.125 Uiso 0.55(2) 1 calc PR A 2
H96E H 0.2540 -0.2942 -0.3902 0.125 Uiso 0.55(2) 1 calc PR A 2
H96F H 0.2795 -0.3270 -0.3601 0.125 Uiso 0.55(2) 1 calc PR A 2
N135 N 0.9466(3) 0.3746(3) -0.4309(3) 0.0382(14) Uani 0.297(17) 1 d P B 1
N136 N 0.9657(3) 0.2689(3) -0.4334(3) 0.0353(13) Uani 0.297(17) 1 d P B 1
C103 C 0.892(3) 0.376(3) -0.459(3) 0.051(4) Uani 0.297(17) 1 d PU B 1
H03A H 0.8763 0.3993 -0.4255 0.077 Uiso 0.297(17) 1 calc PR B 1
H03B H 0.8559 0.3262 -0.4897 0.077 Uiso 0.297(17) 1 calc PR B 1
H03C H 0.9095 0.4048 -0.4802 0.077 Uiso 0.297(17) 1 calc PR B 1
C104 C 0.975(2) 0.455(2) -0.381(2) 0.046(10) Uani 0.297(17) 1 d PU B 1
H04A H 0.9940 0.4855 -0.3996 0.070 Uiso 0.297(17) 1 calc PR B 1
H04B H 1.0099 0.4705 -0.3462 0.070 Uiso 0.297(17) 1 calc PR B 1
H04C H 0.9402 0.4591 -0.3644 0.070 Uiso 0.297(17) 1 calc PR B 1
C105 C 1.0016(19) 0.370(2) -0.4536(19) 0.053(10) Uani 0.297(17) 1 d PU B 1
H05A H 1.0415 0.4002 -0.4175 0.063 Uiso 0.297(17) 1 calc PR B 1
H05B H 1.0121 0.3880 -0.4833 0.063 Uiso 0.297(17) 1 calc PR B 1
C106 C 0.9815(17) 0.2915(18) -0.4860(16) 0.049(8) Uani 0.297(17) 1 d PU B 1
H06A H 1.0177 0.2870 -0.5005 0.059 Uiso 0.297(17) 1 calc PR B 1
H06B H 0.9420 0.2602 -0.5228 0.059 Uiso 0.297(17) 1 calc PR B 1
C107 C 0.927(2) 0.1874(18) -0.4727(16) 0.031(8) Uani 0.297(17) 1 d PU B 1
H07A H 0.9552 0.1718 -0.4925 0.047 Uiso 0.297(17) 1 calc PR B 1
H07B H 0.8898 0.1706 -0.5054 0.047 Uiso 0.297(17) 1 calc PR B 1
H07C H 0.9099 0.1663 -0.4460 0.047 Uiso 0.297(17) 1 calc PR B 1
C108 C 1.0216(15) 0.2952(18) -0.3908(15) 0.048(3) Uani 0.297(17) 1 d PU B 1
H08A H 1.0385 0.2639 -0.4095 0.071 Uiso 0.297(17) 1 calc PR B 1
H08B H 1.0111 0.2949 -0.3526 0.071 Uiso 0.297(17) 1 calc PR B 1
H08C H 1.0552 0.3454 -0.3800 0.071 Uiso 0.297(17) 1 calc PR B 1
N235 N 0.9466(3) 0.3746(3) -0.4309(3) 0.0382(14) Uani 0.703(17) 1 d P B 2
N236 N 0.9657(3) 0.2689(3) -0.4334(3) 0.0353(13) Uani 0.703(17) 1 d P B 2
C203 C 0.8945(11) 0.3641(12) -0.4744(9) 0.051(4) Uani 0.703(17) 1 d PU B 2
H03D H 0.9150 0.3990 -0.4891 0.077 Uiso 0.703(17) 1 calc PR B 2
H03E H 0.8638 0.3724 -0.4519 0.077 Uiso 0.703(17) 1 calc PR B 2
H03F H 0.8704 0.3139 -0.5106 0.077 Uiso 0.703(17) 1 calc PR B 2
C204 C 0.9946(8) 0.4505(8) -0.3809(8) 0.043(4) Uani 0.703(17) 1 d PU B 2
H04D H 1.0096 0.4824 -0.3989 0.064 Uiso 0.703(17) 1 calc PR B 2
H04E H 1.0324 0.4537 -0.3617 0.064 Uiso 0.703(17) 1 calc PR B 2
H04F H 0.9737 0.4660 -0.3487 0.064 Uiso 0.703(17) 1 calc PR B 2
C205 C 0.9782(8) 0.3448(9) -0.4776(7) 0.046(3) Uani 0.703(17) 1 d PU B 2
H05C H 0.9440 0.3008 -0.5172 0.055 Uiso 0.703(17) 1 calc PR B 2
H05D H 1.0090 0.3821 -0.4876 0.055 Uiso 0.703(17) 1 calc PR B 2
C206 C 1.0146(6) 0.3253(7) -0.4481(6) 0.041(3) Uani 0.703(17) 1 d PU B 2
H06C H 1.0493 0.3695 -0.4089 0.049 Uiso 0.703(17) 1 calc PR B 2
H06D H 1.0360 0.3052 -0.4774 0.049 Uiso 0.703(17) 1 calc PR B 2
C207 C 0.9264(8) 0.1959(8) -0.4887(8) 0.045(4) Uani 0.703(17) 1 d PU B 2
H07D H 0.9552 0.1790 -0.5049 0.068 Uiso 0.703(17) 1 calc PR B 2
H07E H 0.9044 0.1972 -0.5212 0.068 Uiso 0.703(17) 1 calc PR B 2
H07F H 0.8932 0.1622 -0.4772 0.068 Uiso 0.703(17) 1 calc PR B 2
C208 C 1.0033(5) 0.2671(7) -0.3847(5) 0.048(3) Uani 0.703(17) 1 d PU B 2
H08D H 1.0439 0.2719 -0.3945 0.071 Uiso 0.703(17) 1 calc PR B 2
H08E H 0.9757 0.2205 -0.3859 0.071 Uiso 0.703(17) 1 calc PR B 2
H08F H 1.0145 0.3078 -0.3425 0.071 Uiso 0.703(17) 1 calc PR B 2
C1W C 0.6387(4) 0.1610(5) -0.3052(4) 0.126(11) Uani 0.574(12) 1 d PRDU C 1
C2W C 0.5929(4) 0.1952(5) -0.2921(4) 0.094(9) Uani 0.574(12) 1 d PRDU C 1
C3W C 0.5199(4) 0.1264(5) -0.3201(4) 0.139(15) Uani 0.574(12) 1 d PRDU C 1
C4W C 0.5259(4) 0.0608(5) -0.3708(4) 0.079(8) Uani 0.574(12) 1 d PRDU C 1
H4W H 0.4958 0.0350 -0.4138 0.095 Uiso 0.574(12) 1 calc PR C 1
C5W C 0.5986(7) 0.0938(8) -0.3708(6) 0.094(7) Uani 0.574(12) 1 d PDU C 1
H5WA H 0.6107 0.0579 -0.3793 0.113 Uiso 0.574(12) 1 calc PR C 1
H5WB H 0.6065 0.1079 -0.4034 0.113 Uiso 0.574(12) 1 calc PR C 1
F1W F 0.6388(11) 0.1452(12) -0.2602(8) 0.157(10) Uani 0.574(12) 1 d PDU C 1
F2W F 0.6949(6) 0.2130(9) -0.2996(10) 0.175(9) Uani 0.574(12) 1 d PDU C 1
F3W F 0.6094(7) 0.2378(8) -0.2353(6) 0.153(9) Uani 0.574(12) 1 d PDU C 1
F4W F 0.6029(7) 0.2237(8) -0.3285(9) 0.131(6) Uani 0.574(12) 1 d PDU C 1
F5W F 0.4999(8) 0.1208(8) -0.2693(7) 0.155(8) Uani 0.574(12) 1 d PDU C 1
F6W F 0.4841(7) 0.1425(15) -0.3426(13) 0.222(13) Uani 0.574(12) 1 d PDU C 1
F7W F 0.5080(7) 0.0158(7) -0.3463(9) 0.123(6) Uani 0.574(12) 1 d PDU C 1
C1W' C 0.5226(7) 0.1384(9) -0.3344(8) 0.066(8) Uani 0.426(12) 1 d PDU C 2
C2W' C 0.5893(7) 0.1855(8) -0.2806(6) 0.036(5) Uani 0.426(12) 1 d PDU C 2
C3W' C 0.6244(8) 0.1436(9) -0.3085(9) 0.088(9) Uani 0.426(12) 1 d PDU C 2
C4W' C 0.5676(12) 0.0603(10) -0.3538(10) 0.114(12) Uani 0.426(12) 1 d PDU C 2
H4W' H 0.5830 0.0327 -0.3857 0.137 Uiso 0.426(12) 1 calc PR C 2
C5W' C 0.5135(13) 0.0641(10) -0.3851(9) 0.137(18) Uani 0.426(12) 1 d PDU C 2
H5WC H 0.4687 0.0218 -0.3948 0.165 Uiso 0.426(12) 1 calc PR C 2
H5WD H 0.5204 0.0642 -0.4246 0.165 Uiso 0.426(12) 1 calc PR C 2
F1W' F 0.4749(8) 0.1265(14) -0.3076(11) 0.154(10) Uani 0.426(12) 1 d PDU C 2
F2W' F 0.5272(9) 0.1733(8) -0.3642(6) 0.099(6) Uani 0.426(12) 1 d PDU C 2
F3W' F 0.5793(9) 0.1870(11) -0.2281(6) 0.105(7) Uani 0.426(12) 1 d PDU C 2
F4W' F 0.6250(8) 0.2533(7) -0.2709(8) 0.103(7) Uani 0.426(12) 1 d PDU C 2
F5W' F 0.6516(12) 0.1410(14) -0.2660(11) 0.162(15) Uani 0.426(12) 1 d PDU C 2
F6W' F 0.6596(11) 0.1678(14) -0.3417(10) 0.140(10) Uani 0.426(12) 1 d PDU C 2
F7W' F 0.5399(12) 0.0294(11) -0.3190(11) 0.135(10) Uani 0.426(12) 1 d PDU C 2
C1X C 0.8085(10) 0.3256(9) -0.1379(9) 0.175(15) Uani 0.536(13) 1 d PDU D 1
C2X C 0.7814(9) 0.3792(9) -0.1098(7) 0.114(12) Uani 0.536(13) 1 d PDU D 1
C3X C 0.8062(11) 0.4163(10) -0.0360(7) 0.108(11) Uani 0.536(13) 1 d PDU D 1
C4X C 0.8539(13) 0.3962(15) -0.0214(10) 0.161(17) Uani 0.536(13) 1 d PDU D 1
H4X H 0.8927 0.4377 0.0165 0.193 Uiso 0.536(13) 1 calc PR D 1
C5X C 0.8745(8) 0.3686(14) -0.0865(11) 0.175(17) Uani 0.536(13) 1 d PDU D 1
H5XA H 0.9096 0.4107 -0.0892 0.211 Uiso 0.536(13) 1 calc PR D 1
H5XB H 0.8897 0.3364 -0.0899 0.211 Uiso 0.536(13) 1 calc PR D 1
F1X F 0.7623(9) 0.2628(8) -0.1417(12) 0.179(10) Uani 0.536(13) 1 d PDU D 1
F2X F 0.8127(16) 0.3188(13) -0.1914(10) 0.292(19) Uani 0.536(13) 1 d PDU D 1
F3X F 0.7193(8) 0.3395(12) -0.1316(10) 0.191(12) Uani 0.536(13) 1 d PDU D 1
F4X F 0.8139(12) 0.4314(9) -0.1239(7) 0.139(8) Uani 0.536(13) 1 d PDU D 1
F5X F 0.7547(15) 0.3850(15) -0.0169(10) 0.223(18) Uani 0.536(13) 1 d PDU D 1
F6X F 0.8296(11) 0.4869(8) -0.0128(8) 0.168(9) Uani 0.536(13) 1 d PDU D 1
F7X F 0.8167(15) 0.3336(15) -0.0169(12) 0.191(14) Uani 0.536(13) 1 d PDU D 1
C1X' C 0.7830(7) 0.4207(9) -0.0321(7) 0.070(8) Uani 0.464(13) 1 d PDU D 2
C2X' C 0.7668(7) 0.3645(8) -0.1043(6) 0.049(6) Uani 0.464(13) 1 d PDU D 2
C3X' C 0.8295(8) 0.3604(10) -0.1128(7) 0.091(9) Uani 0.464(13) 1 d PDU D 2
C4X' C 0.8723(8) 0.3965(11) -0.0441(7) 0.057(6) Uani 0.464(13) 1 d PDU D 2
H4X' H 0.9206 0.4210 -0.0399 0.068 Uiso 0.464(13) 1 calc PR D 2
C5X' C 0.8545(8) 0.4505(10) 0.0010(8) 0.095(9) Uani 0.464(13) 1 d PDU D 2
H5XC H 0.8569 0.4526 0.0420 0.114 Uiso 0.464(13) 1 calc PR D 2
H5XD H 0.8856 0.5004 0.0084 0.114 Uiso 0.464(13) 1 calc PR D 2
F1X' F 0.7381(10) 0.3849(12) -0.0085(8) 0.146(11) Uani 0.464(13) 1 d PDU D 2
F2X' F 0.7766(11) 0.4733(9) -0.0282(8) 0.129(7) Uani 0.464(13) 1 d PDU D 2
F3X' F 0.7156(7) 0.3006(8) -0.1182(8) 0.126(8) Uani 0.464(13) 1 d PDU D 2
F4X' F 0.7521(9) 0.3854(10) -0.1406(7) 0.122(8) Uani 0.464(13) 1 d PDU D 2
F5X' F 0.8107(12) 0.2908(12) -0.1428(10) 0.235(17) Uani 0.464(13) 1 d PDU D 2
F6X' F 0.8585(8) 0.3900(14) -0.1460(10) 0.179(12) Uani 0.464(13) 1 d PDU D 2
F7X' F 0.8484(13) 0.3413(12) -0.0282(10) 0.130(9) Uani 0.464(13) 1 d PDU D 2
C1Y C 0.5223(8) 0.0696(10) -0.1442(8) 0.24(3) Uani 0.455(14) 1 d PDU E 1
C2Y C 0.6015(7) 0.1214(9) -0.1061(7) 0.095(10) Uani 0.455(14) 1 d PDU E 1
C3Y C 0.6021(9) 0.1587(10) -0.0352(7) 0.146(13) Uani 0.455(14) 1 d PDU E 1
C4Y C 0.5339(11) 0.1048(13) -0.0305(9) 0.108(10) Uani 0.455(14) 1 d PDU E 1
H4Y H 0.5379 0.0877 -0.0014 0.129 Uiso 0.455(14) 1 calc PR E 1
C5Y C 0.4899(9) 0.0397(9) -0.1013(9) 0.079(8) Uani 0.455(14) 1 d PDU E 1
H5YA H 0.4898 -0.0044 -0.1108 0.095 Uiso 0.455(14) 1 calc PR E 1
H5YB H 0.4438 0.0266 -0.1075 0.095 Uiso 0.455(14) 1 calc PR E 1
F1Y F 0.5061(8) 0.1125(11) -0.1482(11) 0.165(10) Uani 0.455(14) 1 d PDU E 1
F2Y F 0.5218(10) 0.0254(12) -0.1991(8) 0.194(13) Uani 0.455(14) 1 d PDU E 1
F3Y F 0.6285(9) 0.1673(12) -0.1249(10) 0.185(14) Uani 0.455(14) 1 d PDU E 1
F4Y F 0.6194(9) 0.0749(11) -0.1152(9) 0.135(8) Uani 0.455(14) 1 d PDU E 1
F5Y F 0.6159(15) 0.2252(12) -0.0179(12) 0.227(19) Uani 0.455(14) 1 d PDU E 1
F6Y F 0.642(2) 0.1563(19) -0.0021(9) 0.30(2) Uani 0.455(14) 1 d PDU E 1
F7Y F 0.5049(11) 0.1461(14) -0.0118(13) 0.193(14) Uani 0.455(14) 1 d PDU E 1
C1Y' C 0.6415(9) 0.1900(11) -0.0320(8) 0.140(13) Uani 0.545(14) 1 d PDU E 2
C2Y' C 0.6080(9) 0.1471(10) -0.1062(7) 0.171(19) Uani 0.545(14) 1 d PDU E 2
C3Y' C 0.5362(9) 0.0800(11) -0.1189(10) 0.191(19) Uani 0.545(14) 1 d PDU E 2
C4Y' C 0.5196(10) 0.1080(16) -0.0538(13) 0.20(2) Uani 0.545(14) 1 d PDU E 2
H4Y' H 0.4805 0.0687 -0.0505 0.245 Uiso 0.545(14) 1 calc PR E 2
C5Y' C 0.5884(10) 0.1466(14) -0.0035(10) 0.136(12) Uani 0.545(14) 1 d PDU E 2
H5YC H 0.5912 0.1807 0.0393 0.163 Uiso 0.545(14) 1 calc PR E 2
H5YD H 0.5944 0.1098 -0.0021 0.163 Uiso 0.545(14) 1 calc PR E 2
F1Y' F 0.6494(12) 0.2551(9) -0.0092(8) 0.165(9) Uani 0.545(14) 1 d PDU E 2
F2Y' F 0.6956(9) 0.1944(13) -0.0234(8) 0.194(11) Uani 0.545(14) 1 d PDU E 2
F3Y' F 0.6018(12) 0.1900(11) -0.1206(9) 0.206(13) Uani 0.545(14) 1 d PDU E 2
F4Y' F 0.6438(10) 0.1256(12) -0.1382(9) 0.214(13) Uani 0.545(14) 1 d PDU E 2
F5Y' F 0.4926(11) 0.0778(17) -0.1542(15) 0.52(5) Uani 0.545(14) 1 d PDU E 2
F6Y' F 0.5354(16) 0.0195(11) -0.1498(17) 0.293(18) Uani 0.545(14) 1 d PDU E 2
F7Y' F 0.5150(15) 0.1663(17) -0.0449(14) 0.244(15) Uani 0.545(14) 1 d PDU E 2
C1Z C 0.5468(10) 0.3388(11) -0.0279(8) 0.135(13) Uani 0.515(14) 1 d PDU F 1
C2Z C 0.5157(9) 0.2988(9) -0.1033(8) 0.126(12) Uani 0.515(14) 1 d PDU F 1
C3Z C 0.5527(11) 0.3631(11) -0.1187(9) 0.176(15) Uani 0.515(14) 1 d PDU F 1
C4Z C 0.5802(15) 0.4370(11) -0.0543(13) 0.176(17) Uani 0.515(14) 1 d PDU F 1
H4Z H 0.5679 0.4695 -0.0572 0.211 Uiso 0.515(14) 1 calc PR F 1
C5Z C 0.5547(12) 0.4141(12) -0.0026(11) 0.154(16) Uani 0.515(14) 1 d PDU F 1
H5ZA H 0.5873 0.4509 0.0396 0.185 Uiso 0.515(14) 1 calc PR F 1
H5ZB H 0.5120 0.4092 0.0000 0.185 Uiso 0.515(14) 1 calc PR F 1
F1Z F 0.6021(11) 0.3411(14) -0.0211(11) 0.175(12) Uani 0.515(14) 1 d PDU F 1
F2Z F 0.5023(13) 0.2950(16) -0.0120(11) 0.29(2) Uani 0.515(14) 1 d PDU F 1
F3Z F 0.5275(13) 0.2490(11) -0.1312(9) 0.174(11) Uani 0.515(14) 1 d PDU F 1
F4Z F 0.4536(7) 0.2794(10) -0.1115(8) 0.144(8) Uani 0.515(14) 1 d PDU F 1
F5Z F 0.6009(13) 0.3570(15) -0.1410(15) 0.35(3) Uani 0.515(14) 1 d PDU F 1
F6Z F 0.5082(15) 0.3482(18) -0.1634(15) 0.270(18) Uani 0.515(14) 1 d PDU F 1
F7Z F 0.6480(12) 0.4689(15) -0.0375(12) 0.202(17) Uani 0.515(14) 1 d PDU F 1
C1Z' C 0.5490(9) 0.3437(9) -0.1451(8) 0.112(11) Uani 0.485(14) 1 d PDU F 2
C2Z' C 0.5417(8) 0.3030(7) -0.1061(6) 0.064(6) Uani 0.485(14) 1 d PDU F 2
C3Z' C 0.5461(10) 0.3546(9) -0.0376(7) 0.19(2) Uani 0.485(14) 1 d PDU F 2
C4Z' C 0.5683(14) 0.4300(10) -0.0323(9) 0.111(12) Uani 0.485(14) 1 d PDU F 2
H4Z' H 0.5509 0.4564 -0.0021 0.133 Uiso 0.485(14) 1 calc PR F 2
C5Z' C 0.5454(12) 0.4113(10) -0.1020(9) 0.108(10) Uani 0.485(14) 1 d PDU F 2
H5ZC H 0.4999 0.3989 -0.1121 0.130 Uiso 0.485(14) 1 calc PR F 2
H5ZD H 0.5752 0.4534 -0.1073 0.130 Uiso 0.485(14) 1 calc PR F 2
F1Z' F 0.6119(10) 0.3689(12) -0.1497(12) 0.195(15) Uani 0.485(14) 1 d PDU F 2
F2Z' F 0.5085(11) 0.2980(10) -0.1992(7) 0.150(9) Uani 0.485(14) 1 d PDU F 2
F3Z' F 0.5886(8) 0.2917(10) -0.1071(7) 0.115(7) Uani 0.485(14) 1 d PDU F 2
F4Z' F 0.4832(8) 0.2377(8) -0.1351(8) 0.142(10) Uani 0.485(14) 1 d PDU F 2
F5Z' F 0.5962(12) 0.3674(13) 0.0019(8) 0.191(14) Uani 0.485(14) 1 d PDU F 2
F6Z' F 0.4911(11) 0.3203(15) -0.0242(10) 0.206(14) Uani 0.485(14) 1 d PDU F 2
F7Z' F 0.6372(12) 0.4704(13) -0.0161(12) 0.160(12) Uani 0.485(14) 1 d PDU F 2
O1A O 0.2256(3) -0.1917(3) -0.4747(3) 0.0622(17) Uani 1 1 d . . .
O2A O 0.2392(3) -0.0874(3) -0.4435(3) 0.0551(15) Uani 1 1 d . . .
O3A O 0.1947(3) -0.1464(4) -0.3944(3) 0.0658(18) Uani 1 1 d . . .
N1A N 0.2198(3) -0.1426(4) -0.4382(3) 0.0458(16) Uani 1 1 d . . .
O1B O 0.4627(3) -0.1029(4) -0.5032(4) 0.084(2) Uani 1 1 d . . .
O2B O 0.4224(4) -0.2148(4) -0.5259(3) 0.0679(19) Uani 1 1 d . . .
O3B O 0.3592(3) -0.1778(4) -0.5330(3) 0.0653(17) Uani 1 1 d . . .
N1B N 0.4177(4) -0.1655(4) -0.5212(3) 0.0541(18) Uani 1 1 d . . .
O1W O 0.5802(11) 0.2683(10) 0.2687(8) 0.120(6) Uiso 0.617(16) 1 d P G 1
O2W O 0.6466(15) 0.3790(18) 0.2892(14) 0.220(13) Uiso 0.617(16) 1 d P G 1
O3W O 0.6634(17) 0.2846(16) 0.2477(14) 0.217(13) Uiso 0.617(16) 1 d P G 1
O4W O 1.1599(6) 0.4719(7) -0.4248(6) 0.082(4) Uiso 0.617(16) 1 d P G 1
O5W O 0.7153(18) 0.2721(19) 0.2435(16) 0.152(13) Uiso 0.383(16) 1 d P G 2
O6W O 0.6403(18) 0.442(2) 0.3070(18) 0.170(15) Uiso 0.383(16) 1 d P G 2
O7W O 0.6212(17) 0.2901(15) 0.2692(13) 0.104(9) Uiso 0.383(16) 1 d P G 2
O1C O 0.5553(7) 0.4764(8) -0.3570(7) 0.111(5) Uiso 0.699(11) 1 d P H 1
N1G N 0.8311(7) 0.5193(8) -0.3480(8) 0.099(5) Uiso 0.699(11) 1 d PD H 1
O1G O 0.7698(9) 0.4852(13) -0.3529(13) 0.214(10) Uiso 0.699(11) 1 d PD H 1
O2G O 0.8609(4) 0.4921(5) -0.3698(4) 0.061(3) Uiso 0.699(11) 1 d PD H 1
O3G O 0.8504(16) 0.5793(14) -0.350(2) 0.37(2) Uiso 0.699(11) 1 d PD H 1
O8W O 0.6861(15) 0.5321(16) -0.3092(14) 0.089(9) Uiso 0.301(11) 1 d P H 2
O9W O 0.1455(8) -0.0345(9) 0.3137(7) 0.102(5) Uiso 0.696(16) 1 d P I 1
O10W O 0.4464(6) 0.4525(8) 0.1066(7) 0.082(4) Uiso 0.696(16) 1 d P I 1
O11W O 0.2019(6) -0.2395(6) -0.3556(5) 0.082(4) Uiso 0.696(16) 1 d P I 1
O12W O 0.3630(4) 0.1453(5) -0.5123(4) 0.041(2) Uiso 0.696(16) 1 d P I 1
O13W O 0.1077(14) -0.0783(15) 0.3007(12) 0.072(8) Uiso 0.304(16) 1 d P I 2
O14W O 0.4222(14) 0.4145(17) 0.0730(15) 0.080(8) Uiso 0.304(16) 1 d P I 2
O15W O 0.1561(17) -0.2420(17) -0.3541(14) 0.101(11) Uiso 0.304(16) 1 d P I 2
O16W O 0.335(3) 0.101(3) -0.531(3) 0.18(2) Uiso 0.304(16) 1 d P I 2
N1D N 0.3378(11) 0.4175(11) -0.2508(13) 0.185(10) Uiso 0.729(12) 1 d PD J 1
O1D O 0.2965(12) 0.4251(15) -0.2744(15) 0.277(14) Uiso 0.729(12) 1 d PD J 1
O2D O 0.3975(9) 0.4699(10) -0.2330(12) 0.218(10) Uiso 0.729(12) 1 d PD J 1
O3D O 0.3215(6) 0.3589(6) -0.2559(6) 0.093(4) Uiso 0.729(12) 1 d PD J 1
O17W O 0.1860(15) 0.3670(16) -0.3233(14) 0.260(13) Uiso 0.729(12) 1 d P J 1
O18W O 0.2460(12) 0.3802(13) -0.2895(11) 0.058(7) Uiso 0.271(12) 1 d P J 2
O19W O 0.140(3) 0.379(3) -0.269(2) 0.160(19) Uiso 0.271(12) 1 d P J 2
O20W O 0.524(2) 0.5352(19) -0.2480(17) 0.163(15) Uiso 0.42(2) 1 d P K 1
O21W O 0.623(3) 0.611(3) -0.160(3) 0.22(2) Uiso 0.42(2) 1 d P K 1
O22W O 0.0242(18) -0.2728(19) -0.3651(16) 0.167(16) Uiso 0.42(2) 1 d P K 1
O23W O -0.042(2) -0.288(2) -0.3566(18) 0.259(19) Uiso 0.58(2) 1 d P K 2
O24W O 0.5754(12) 0.5654(12) -0.2119(11) 0.133(8) Uiso 0.58(2) 1 d P K 2
O25W O 0.5513(14) 0.1341(14) 0.1521(12) 0.167(10) Uiso 0.568(13) 1 d P L 1
N1E N 0.3783(10) 0.0176(11) 0.0617(10) 0.075(5) Uiso 0.568(13) 1 d P L 1
O1E O 0.3811(8) 0.0642(9) 0.1181(8) 0.075(5) Uiso 0.568(13) 1 d P L 1
O2E O 0.4410(11) 0.0465(12) 0.0550(11) 0.101(8) Uiso 0.568(13) 1 d P L 1
O3E O 0.3306(7) -0.0372(8) 0.0144(7) 0.084(5) Uiso 0.568(13) 1 d P L 1
O26W O 0.3459(8) -0.0984(10) -0.1111(9) 0.106(6) Uiso 0.568(13) 1 d P L 1
N1E' N 0.4182(12) 0.0556(12) 0.0998(11) 0.068(6) Uiso 0.432(13) 1 d P L 2
O1E' O 0.3692(8) 0.0437(10) 0.0936(9) 0.047(4) Uiso 0.432(13) 1 d P L 2
O2E' O 0.4363(13) 0.0237(15) 0.0508(12) 0.088(8) Uiso 0.432(13) 1 d P L 2
O3E' O 0.4697(9) 0.1014(10) 0.1536(9) 0.086(6) Uiso 0.432(13) 1 d P L 2
O27W O 0.5934(14) 0.1472(14) 0.1400(12) 0.118(8) Uiso 0.432(13) 1 d P L 2
O28W O 0.3449(10) -0.0704(11) -0.0648(11) 0.095(7) Uiso 0.432(13) 1 d P L 2
N1F N 0.6342(6) 0.6680(6) 0.0594(6) 0.053(3) Uiso 0.700(12) 1 d P M 1
O1F O 0.5875(7) 0.6000(8) 0.0445(7) 0.075(5) Uiso 0.700(12) 1 d P M 1
O2F O 0.6748(6) 0.7139(6) 0.1103(6) 0.057(3) Uiso 0.700(12) 1 d P M 1
O3F O 0.6295(4) 0.6773(5) 0.0133(4) 0.056(3) Uiso 0.700(12) 1 d P M 1
O29W O 0.5762(9) 0.5672(11) 0.1403(8) 0.129(6) Uiso 0.700(12) 1 d P M 1
O1F' O 0.6055(14) 0.6031(14) 0.0485(12) 0.048(7) Uiso 0.300(12) 1 d P M 2
O2F' O 0.6766(11) 0.7123(12) 0.0904(12) 0.043(6) Uiso 0.300(12) 1 d P M 2
O3F' O 0.6276(11) 0.6607(12) 0.1446(10) 0.063(7) Uiso 0.300(12) 1 d P M 2
N1F' N 0.6332(14) 0.6605(16) 0.0950(14) 0.060(7) Uiso 0.300(12) 1 d P M 2
O30W O 0.5595(13) 0.5238(16) 0.1301(12) 0.072(7) Uiso 0.300(12) 1 d P M 2
N1H N 1.0338(6) 0.4219(8) 0.0641(7) 0.055(3) Uiso 0.624(14) 1 d P N 1
O1H O 1.0021(7) 0.4447(8) 0.0509(6) 0.066(4) Uiso 0.624(14) 1 d P N 1
O2H O 1.0402(5) 0.4289(7) 0.1175(6) 0.058(3) Uiso 0.624(14) 1 d P N 1
O3H O 1.0502(5) 0.3882(6) 0.0209(5) 0.062(3) Uiso 0.624(14) 1 d P N 1
O1H' O 1.0207(12) 0.4623(13) 0.0459(10) 0.066(6) Uiso 0.376(14) 1 d P N 2
O2H' O 1.0383(8) 0.4047(10) 0.0914(9) 0.048(4) Uiso 0.376(14) 1 d P N 2
O3H' O 1.0348(9) 0.4978(10) 0.1446(9) 0.072(6) Uiso 0.376(14) 1 d P N 2
N1H' N 1.0285(10) 0.4470(13) 0.0906(12) 0.054(5) Uiso 0.376(14) 1 d P N 2
O31W O 0.8315(13) 0.6589(14) -0.1984(12) 0.134(9) Uiso 0.456(14) 1 d P O 1
O32W O 0.8219(16) 0.7300(17) -0.1119(16) 0.127(10) Uiso 0.456(14) 1 d P O 1
O33W O 0.7953(15) 0.6809(17) -0.1617(15) 0.066(8) Uiso 0.228(7) 1 d P O 1
O34W O 0.6678(15) 0.6818(17) -0.1135(13) 0.105(8) Uiso 0.456(14) 1 d P K 1
N1I N 0.7341(17) 0.6982(18) -0.1233(16) 0.158(11) Uiso 0.544(14) 1 d P O 2
O1I O 0.6940(8) 0.7125(9) -0.0979(7) 0.060(4) Uiso 0.544(14) 1 d P O 2
O2I O 0.7973(13) 0.7254(11) -0.1011(10) 0.103(6) Uiso 0.544(14) 1 d P O 2
O3I O 0.7222(9) 0.6444(10) -0.1844(9) 0.106(6) Uiso 0.544(14) 1 d P O 2
O35W O 0.8204(17) 0.5410(18) -0.2910(17) 0.208(13) Uiso 0.544(14) 1 d P O 2
O36W O 0.641(3) 0.502(3) -0.349(3) 0.33(3) Uiso 0.544(14) 1 d P H 2
N1J N 0.8215(13) 1.0271(15) 0.1737(14) 0.156(10) Uiso 0.633(11) 1 d P P 1
O1J O 0.7938(12) 1.0595(13) 0.2088(11) 0.171(9) Uiso 0.633(11) 1 d P P 1
O2J O 0.8337(6) 0.9995(7) 0.1996(6) 0.083(4) Uiso 0.633(11) 1 d P P 1
O3J O 0.8281(9) 1.0181(10) 0.1165(11) 0.127(6) Uiso 0.633(11) 1 d P P 1
O37W O 0.7848(8) 1.1095(8) 0.1026(7) 0.094(5) Uiso 0.633(11) 1 d P P 1
N1J' N 0.8129(13) 1.0785(15) 0.1208(13) 0.081(8) Uiso 0.367(11) 1 d P P 2
O1J' O 0.8082(10) 1.0882(11) 0.1760(10) 0.073(6) Uiso 0.367(11) 1 d P P 2
O2J' O 0.8069(8) 1.1021(9) 0.0938(7) 0.042(4) Uiso 0.367(11) 1 d P P 2
O3J' O 0.8263(15) 1.0347(18) 0.0907(16) 0.121(10) Uiso 0.367(11) 1 d P P 2
O38W O 0.9491(19) 1.055(2) 0.142(2) 0.166(14) Uiso 0.367(11) 1 d P P 2
N1K N 0.3004(10) 0.1267(12) 0.3509(12) 0.075(6) Uiso 0.494(16) 1 d P Q 1
O1K O 0.2735(11) 0.1023(12) 0.2955(11) 0.121(8) Uiso 0.494(16) 1 d P Q 1
O2K O 0.2751(7) 0.0819(9) 0.3658(7) 0.069(5) Uiso 0.494(16) 1 d P Q 1
O3K O 0.3367(10) 0.1829(11) 0.3750(8) 0.073(5) Uiso 0.494(16) 1 d P Q 1
O39W O 0.3747(11) 0.2061(10) 0.3786(8) 0.087(5) Uiso 0.506(16) 1 d P Q 2
O40W O 0.2922(12) 0.2047(14) 0.3594(12) 0.149(10) Uiso 0.506(16) 1 d P Q 2
O41W O 0.2986(13) 0.1307(16) 0.3854(15) 0.128(8) Uiso 0.506(16) 1 d P Q 2
N1L N 1.0209(8) 0.8115(10) 0.1447(8) 0.058(5) Uiso 0.488(13) 1 d P R 1
O1L O 0.9829(9) 0.7807(11) 0.0996(9) 0.075(5) Uiso 0.488(13) 1 d P R 1
O2L O 1.0304(10) 0.7923(11) 0.1822(9) 0.104(7) Uiso 0.488(13) 1 d P R 1
O3L O 1.0400(14) 0.8644(15) 0.1412(13) 0.139(9) Uiso 0.488(13) 1 d P R 1
O42W O 1.0841(17) 0.970(2) 0.1179(16) 0.197(14) Uiso 0.488(13) 1 d P R 1
O43W O 0.8941(11) 0.7324(11) 0.2915(9) 0.085(6) Uiso 0.488(13) 1 d P R 1
O44W O 0.961(2) 0.709(2) 0.2444(18) 0.222(16) Uiso 0.488(13) 1 d P R 1
O45W O 0.9399(12) 1.0177(14) 0.0893(13) 0.135(9) Uiso 0.488(13) 1 d P R 1
O46W O 1.0800(13) 0.9076(15) 0.1126(12) 0.153(9) Uiso 0.512(13) 1 d P R 2
O47W O 0.8651(12) 0.7160(13) 0.2937(11) 0.112(7) Uiso 0.512(13) 1 d P R 2
O48W O 1.057(3) 1.006(3) 0.092(3) 0.162(19) Uiso 0.256(6) 1 d P . 2
O49W O 0.983(3) 0.992(3) -0.037(3) 0.18(2) Uiso 0.256(6) 1 d P . 2
O50W O 0.9801(9) 0.7579(11) 0.1025(9) 0.082(6) Uiso 0.512(13) 1 d P R 2
O51W O 1.0722(15) 0.8816(16) 0.1853(15) 0.169(11) Uiso 0.512(13) 1 d P R 2
O52W O 1.001(2) 0.756(2) 0.2248(18) 0.230(16) Uiso 0.512(13) 1 d P R 2
N1M N 1.0756(17) 0.4458(17) -0.2611(14) 0.116(10) Uiso 0.439(15) 1 d P S 1
O1M O 1.1302(9) 0.4623(11) -0.2850(9) 0.082(6) Uiso 0.439(15) 1 d P S 1
O2M O 1.0281(8) 0.4459(9) -0.2571(8) 0.058(5) Uiso 0.439(15) 1 d P S 1
O3M O 1.0772(18) 0.403(2) -0.2395(17) 0.184(14) Uiso 0.439(15) 1 d P S 1
O53W O 1.0308(16) 0.4259(17) -0.2498(14) 0.159(11) Uiso 0.561(15) 1 d P S 2
O54W O 1.1384(8) 0.5015(11) -0.2914(8) 0.103(6) Uiso 0.561(15) 1 d P S 2
O55W O 1.2102(13) 0.5730(14) -0.2937(12) 0.169(10) Uiso 0.561(15) 1 d P S 2
O56W O 0.203(2) 0.019(3) 0.270(2) 0.158(17) Uiso 0.281(7) 1 d P S 2
O57W O 0.1476(9) -0.0568(9) -0.3329(7) 0.057(6) Uiso 0.50(3) 1 d P T 1
O58W O 0.1867(15) -0.0209(15) -0.3151(10) 0.100(8) Uiso 0.50(3) 1 d P T 2
O59W O 0.9682(7) 0.5874(7) -0.4016(7) 0.163(5) Uiso 1 1 d . . .
O60W O 0.8959(13) 0.8346(14) -0.1196(12) 0.151(9) Uiso 0.50 1 d P . .
O61W O 0.1482(4) 0.0317(4) -0.3769(4) 0.087(2) Uiso 1 1 d . . .
O62W O 0.9730(4) 0.8684(4) 0.3911(4) 0.084(2) Uiso 1 1 d . . .
O63W O 0.9741(4) 0.9878(5) 0.3974(4) 0.100(3) Uiso 1 1 d . . .
O64W O 0.2559(11) 0.5068(12) -0.2745(10) 0.127(7) Uiso 0.50 1 d P . .
O65W O 0.4899(7) 0.4490(8) 0.3884(7) 0.165(5) Uiso 1 1 d . . .
O66W O 0.0867(19) 0.069(2) -0.7675(18) 0.225(15) Uiso 0.50 1 d P . .
O67W O 0.5987(3) -0.0527(3) -0.4846(3) 0.0606(16) Uiso 1 1 d . . .
O68W O 0.1882(4) -0.0183(4) -0.4813(4) 0.081(2) Uiso 1 1 d . . .
O69W O 0.3523(3) -0.0555(4) -0.4862(3) 0.0647(17) Uiso 1 1 d . . .
O70W O 0.1559(9) 0.0000(10) 0.1881(9) 0.221(7) Uiso 1 1 d . . .
O71W O 0.3020(9) 0.4607(10) -0.4431(8) 0.213(7) Uiso 1 1 d . . .
O72W O 0.9719(5) 0.5497(5) 0.1346(5) 0.110(3) Uiso 1 1 d . . .
O73W O 0.9973(6) 0.3519(6) -0.1004(6) 0.116(4) Uiso 1 1 d . . .
O74W O 1.0094(15) 0.3617(17) -0.0662(16) 0.102(9) Uiso 0.33 1 d P . .
O75W O 0.0174(9) -0.1673(10) -0.3655(8) 0.210(7) Uiso 1 1 d . . .
O76W O 0.0922(5) 0.2249(6) -0.5374(5) 0.128(3) Uiso 1 1 d . . .
O77W O 0.2381(17) 0.2766(19) -0.6498(16) 0.201(12) Uiso 0.50 1 d P . .
O78W O 1.0716(7) 1.0286(8) 0.3339(7) 0.164(5) Uiso 1 1 d . . .
O79W O 1.0985(4) 0.6203(5) -0.3866(4) 0.100(3) Uiso 1 1 d . . .
O80W O 1.1601(7) 0.6343(8) -0.2807(7) 0.171(5) Uiso 1 1 d . . .
O81W O 0.9475(5) 0.8721(5) 0.4979(4) 0.106(3) Uiso 1 1 d . . .
O82W O 0.4013(8) 0.4703(9) -0.4897(8) 0.195(6) Uiso 1 1 d . . .
O83W O 0.5382(9) 0.4117(10) 0.2878(9) 0.223(7) Uiso 1 1 d . . .
O84W O 0.945(3) 0.897(3) -0.182(3) 0.19(2) Uiso 0.25 1 d P . .
O85W O 0.3719(9) 0.3312(10) 0.3934(9) 0.225(7) Uiso 1 1 d . . .
O86W O 1.0162(19) 1.057(2) 0.2777(18) 0.224(14) Uiso 0.50 1 d P . .
O87W O 0.2411(7) -0.1789(8) -0.2251(7) 0.164(5) Uiso 1 1 d . . .
O88W O 0.1633(19) 0.243(2) -0.7508(18) 0.230(15) Uiso 0.50 1 d P . .
O89W O 0.1688(6) 0.1818(7) -0.6054(6) 0.140(4) Uiso 1 1 d . . .
O90W O 0.8968(4) 0.0913(4) -0.3985(4) 0.081(2) Uiso 1 1 d . . .
O91W O 0.1814(8) 0.3662(8) -0.4393(7) 0.184(5) Uiso 1 1 d . . .
O92W O 1.1013(6) 0.5081(7) -0.4804(6) 0.143(4) Uiso 1 1 d . . .
O93W O 0.204(3) 0.388(3) -0.599(3) 0.21(2) Uiso 0.33 1 d P . .
O94W O 0.253(3) 0.347(3) -0.663(2) 0.201(19) Uiso 0.33 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'
Pd Pd -0.9988 1.0072 '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
N7 Pd1 N1 85.9(2) . .
N7 Pd1 N25 93.6(2) . .
N1 Pd1 N25 178.2(3) . .
N7 Pd1 N26 178.6(3) . .
N1 Pd1 N26 94.8(3) . .
N25 Pd1 N26 85.7(3) . .
N13 Pd2 N3 85.8(2) . .
N13 Pd2 N27 178.4(2) . .
N3 Pd2 N27 94.2(2) . .
N13 Pd2 N28 94.0(2) . .
N3 Pd2 N28 179.1(2) . .
N27 Pd2 N28 86.0(2) . .
N2 Pd3 N19 85.7(2) . .
N2 Pd3 N30 178.7(2) . .
N19 Pd3 N30 93.9(2) . .
N2 Pd3 N29 94.5(2) . .
N19 Pd3 N29 178.9(2) . .
N30 Pd3 N29 85.9(2) . .
N9 Pd4 N20 86.2(2) . .
N9 Pd4 N132 179.0(3) . .
N20 Pd4 N132 93.8(3) . .
N9 Pd4 N131 94.0(3) . .
N20 Pd4 N131 179.0(3) . .
N132 Pd4 N131 86.0(3) . .
N21 Pd5 N14 85.2(2) . .
N21 Pd5 N34 95.2(2) . .
N14 Pd5 N34 178.5(3) . .
N21 Pd5 N33 179.3(3) . .
N14 Pd5 N33 94.2(2) . .
N34 Pd5 N33 85.5(2) . .
N15 Pd6 N8 85.4(2) . .
N15 Pd6 N135 94.3(2) . .
N8 Pd6 N135 179.6(2) . .
N15 Pd6 N136 178.3(2) . .
N8 Pd6 N136 94.7(2) . .
N135 Pd6 N136 85.7(2) . .
C1 N1 C5 120.0(6) . .
C1 N1 Pd1 122.0(5) . .
C5 N1 Pd1 117.6(5) . .
C11 N2 C7 118.3(6) . .
C11 N2 Pd3 120.3(5) . .
C7 N2 Pd3 120.6(5) . .
C13 N3 C17 119.7(6) . .
C13 N3 Pd2 121.2(5) . .
C17 N3 Pd2 118.7(5) . .
C6 N4 C12 114.5(6) . .
C18 N5 C12 114.1(6) . .
C18 N6 C6 113.8(6) . .
C19 N7 C23 118.0(6) . .
C19 N7 Pd1 119.4(4) . .
C23 N7 Pd1 122.3(5) . .
C25 N8 C29 119.5(6) . .
C25 N8 Pd6 120.7(4) . .
C29 N8 Pd6 118.8(4) . .
C35 N9 C31 119.3(6) . .
C35 N9 Pd4 118.9(5) . .
C31 N9 Pd4 121.2(5) . .
C30 N10 C24 115.2(6) . .
C36 N11 C30 115.1(6) . .
C24 N12 C36 113.8(6) . .
C41 N13 C37 118.7(6) . .
C41 N13 Pd2 122.0(5) . .
C37 N13 Pd2 118.9(4) . .
C47 N14 C43 119.1(6) . .
C47 N14 Pd5 119.6(4) . .
C43 N14 Pd5 121.0(5) . .
C53 N15 C49 118.3(6) . .
C53 N15 Pd6 121.5(4) . .
C49 N15 Pd6 119.9(5) . .
C42 N16 C48 115.2(6) . .
C48 N17 C54 115.4(6) . .
C42 N18 C54 114.8(6) . .
C55 N19 C59 119.7(6) . .
C55 N19 Pd3 119.3(5) . .
C59 N19 Pd3 120.8(5) . .
C65 N20 C61 118.8(6) . .
C65 N20 Pd4 121.0(5) . .
C61 N20 Pd4 119.8(5) . .
C67 N21 C71 119.2(6) . .
C67 N21 Pd5 120.4(5) . .
C71 N21 Pd5 119.4(5) . .
C60 N22 C66 114.3(6) . .
C66 N23 C72 115.8(6) . .
C60 N24 C72 113.9(6) . .
C75 N25 C74 111.6(8) . .
C75 N25 C73 107.7(7) . .
C74 N25 C73 108.0(8) . .
C75 N25 Pd1 105.9(6) . .
C74 N25 Pd1 109.8(5) . .
C73 N25 Pd1 113.8(6) . .
C78 N26 C77 108.8(8) . .
C78 N26 C76 109.9(8) . .
C77 N26 C76 109.6(7) . .
C78 N26 Pd1 108.8(6) . .
C77 N26 Pd1 113.7(5) . .
C76 N26 Pd1 106.0(5) . .
C80 N27 C79 108.4(7) . .
C80 N27 C81 109.6(7) . .
C79 N27 C81 108.1(6) . .
C80 N27 Pd2 110.2(5) . .
C79 N27 Pd2 114.0(5) . .
C81 N27 Pd2 106.4(4) . .
C83 N28 C84 108.9(6) . .
C83 N28 C82 109.9(6) . .
C84 N28 C82 109.3(6) . .
C83 N28 Pd2 113.8(4) . .
C84 N28 Pd2 109.3(5) . .
C82 N28 Pd2 105.5(4) . .
C86 N29 C85 110.0(7) . .
C86 N29 C87 110.3(7) . .
C85 N29 C87 108.4(6) . .
C86 N29 Pd3 109.7(5) . .
C85 N29 Pd3 113.2(5) . .
C87 N29 Pd3 105.1(5) . .
C90 N30 C88 110.7(7) . .
C90 N30 C89 108.7(7) . .
C88 N30 C89 108.8(7) . .
C90 N30 Pd3 109.8(5) . .
C88 N30 Pd3 105.1(5) . .
C89 N30 Pd3 113.6(5) . .
C98 N33 C99 109.1(6) . .
C98 N33 C97 108.6(6) . .
C99 N33 C97 110.6(6) . .
C98 N33 Pd5 112.6(5) . .
C99 N33 Pd5 106.4(4) . .
C97 N33 Pd5 109.5(5) . .
C102 N34 C100 110.3(6) . .
C102 N34 C101 108.0(7) . .
C100 N34 C101 109.5(6) . .
C102 N34 Pd5 113.1(5) . .
C100 N34 Pd5 106.1(5) . .
C101 N34 Pd5 109.9(5) . .
N1 C1 C2 121.9(6) . .
C1 C2 C3 119.0(6) . .
C4 C3 C2 118.6(6) . .
C4 C3 C6 120.1(6) . .
C2 C3 C6 121.3(6) . .
C3 C4 C5 120.0(7) . .
N1 C5 C4 120.4(7) . .
N4 C6 N6 125.8(6) . .
N4 C6 C3 117.9(6) . .
N6 C6 C3 116.3(6) . .
N2 C7 C8 122.0(7) . .
C9 C8 C7 119.3(7) . .
C10 C9 C8 117.6(7) . .
C10 C9 C12 121.2(6) . .
C8 C9 C12 121.2(6) . .
C11 C10 C9 119.4(7) . .
N2 C11 C10 123.3(7) . .
N5 C12 N4 125.5(6) . .
N5 C12 C9 117.8(6) . .
N4 C12 C9 116.7(6) . .
N3 C13 C14 121.4(6) . .
C13 C14 C15 120.0(6) . .
C14 C15 C16 117.3(6) . .
C14 C15 C18 122.4(6) . .
C16 C15 C18 120.3(6) . .
C17 C16 C15 120.5(6) . .
N3 C17 C16 121.1(7) . .
N5 C18 N6 126.2(6) . .
N5 C18 C15 117.1(6) . .
N6 C18 C15 116.6(6) . .
N7 C19 C20 122.4(6) . .
C19 C20 C21 119.6(6) . .
C20 C21 C22 118.0(6) . .
C20 C21 C24 121.0(6) . .
C22 C21 C24 121.0(6) . .
C23 C22 C21 119.3(6) . .
N7 C23 C22 122.5(6) . .
N10 C24 N12 125.6(6) . .
N10 C24 C21 116.5(6) . .
N12 C24 C21 117.9(6) . .
N8 C25 C26 121.3(6) . .
C25 C26 C27 119.5(6) . .
C28 C27 C26 118.4(6) . .
C28 C27 C30 120.2(6) . .
C26 C27 C30 121.3(6) . .
C27 C28 C29 120.0(7) . .
N8 C29 C28 121.2(6) . .
N10 C30 N11 124.9(6) . .
N10 C30 C27 117.2(6) . .
N11 C30 C27 117.9(6) . .
N9 C31 C32 121.2(6) . .
C33 C32 C31 119.6(6) . .
C32 C33 C34 118.8(6) . .
C32 C33 C36 121.6(6) . .
C34 C33 C36 119.6(6) . .
C35 C34 C33 119.4(6) . .
N9 C35 C34 121.6(6) . .
N11 C36 N12 125.4(6) . .
N11 C36 C33 117.7(6) . .
N12 C36 C33 116.9(6) . .
N13 C37 C38 122.5(6) . .
C37 C38 C39 119.2(6) . .
C40 C39 C38 118.0(6) . .
C40 C39 C42 122.0(6) . .
C38 C39 C42 120.0(6) . .
C41 C40 C39 119.4(6) . .
N13 C41 C40 122.1(6) . .
N18 C42 N16 124.9(6) . .
N18 C42 C39 118.2(6) . .
N16 C42 C39 116.9(6) . .
N14 C43 C44 121.8(6) . .
C43 C44 C45 119.4(6) . .
C46 C45 C44 118.0(6) . .
C46 C45 C48 121.0(6) . .
C44 C45 C48 120.9(6) . .
C47 C46 C45 119.7(6) . .
N14 C47 C46 122.0(6) . .
N17 C48 N16 125.0(6) . .
N17 C48 C45 118.5(6) . .
N16 C48 C45 116.5(6) . .
N15 C49 C50 122.1(6) . .
C49 C50 C51 119.1(6) . .
C52 C51 C50 118.5(6) . .
C52 C51 C54 120.6(6) . .
C50 C51 C54 120.9(6) . .
C53 C52 C51 119.8(6) . .
N15 C53 C52 122.1(6) . .
N17 C54 N18 124.8(6) . .
N17 C54 C51 118.2(6) . .
N18 C54 C51 117.0(6) . .
N19 C55 C56 122.0(6) . .
C55 C56 C57 118.7(7) . .
C58 C57 C56 119.4(6) . .
C58 C57 C60 121.2(6) . .
C56 C57 C60 119.4(6) . .
C57 C58 C59 118.9(6) . .
N19 C59 C58 121.2(6) . .
N22 C60 N24 126.5(6) . .
N22 C60 C57 116.6(6) . .
N24 C60 C57 116.9(6) . .
N20 C61 C62 122.0(6) . .
C61 C62 C63 119.8(6) . .
C64 C63 C62 118.2(6) . .
C64 C63 C66 121.5(6) . .
C62 C63 C66 120.3(6) . .
C63 C64 C65 119.6(6) . .
N20 C65 C64 121.6(6) . .
N23 C66 N22 124.9(6) . .
N23 C66 C63 118.1(6) . .
N22 C66 C63 117.0(6) . .
N21 C67 C68 121.8(7) . .
C67 C68 C69 120.0(6) . .
C68 C69 C70 118.5(6) . .
C68 C69 C72 121.5(6) . .
C70 C69 C72 120.0(6) . .
C71 C70 C69 119.8(7) . .
N21 C71 C70 120.8(7) . .
N23 C72 N24 124.6(6) . .
N23 C72 C69 117.9(6) . .
N24 C72 C69 117.5(6) . .
N25 C75 C76 108.2(8) . .
C75 C76 N26 110.3(8) . .
C82 C81 N27 108.8(6) . .
C81 C82 N28 109.1(6) . .
C88 C87 N29 109.7(7) . .
C87 C88 N30 109.5(7) . .
C100 C99 N33 109.0(7) . .
C99 C100 N34 109.4(6) . .
C93 N131 C91 115.6(14) . .
C93 N131 C92 108.4(14) . .
C91 N131 C92 105.5(16) . .
C93 N131 Pd4 106.9(10) . .
C91 N131 Pd4 108.2(10) . .
C92 N131 Pd4 112.4(9) . .
C95 N132 C96 114.7(14) . .
C95 N132 C94 110.3(14) . .
C96 N132 C94 105.7(13) . .
C95 N132 Pd4 116.7(11) . .
C96 N132 Pd4 105.8(8) . .
C94 N132 Pd4 102.4(8) . .
N131 C93 C94 103.2(15) . .
C93 C94 N132 109.0(16) . .
C105 N135 C103 132(3) . .
C105 N135 C104 108(2) . .
C103 N135 C104 86(3) . .
C105 N135 Pd6 107.4(16) . .
C103 N135 Pd6 109(2) . .
C104 N135 Pd6 111.5(19) . .
C108 N136 C107 111.2(19) . .
C108 N136 C106 112.7(18) . .
C107 N136 C106 101.3(17) . .
C108 N136 Pd6 114.4(14) . .
C107 N136 Pd6 112.0(17) . .
C106 N136 Pd6 104.2(11) . .
N135 C105 C106 109(3) . .
C105 C106 N136 104(2) . .
F2W C1W F1W 113.8(12) . .
F2W C1W C5W 117.4(11) . .
F1W C1W C5W 113.9(11) . .
F2W C1W C2W 104.3(8) . .
F1W C1W C2W 103.7(8) . .
C5W C1W C2W 101.2(6) . .
F3W C2W F4W 116.5(11) . .
F3W C2W C3W 114.7(8) . .
F4W C2W C3W 107.9(7) . .
F3W C2W C1W 108.1(8) . .
F4W C2W C1W 103.8(6) . .
C3W C2W C1W 104.7 . .
F6W C3W F5W 106.8(12) . .
F6W C3W C2W 106.7(9) . .
F5W C3W C2W 106.2(7) . .
F6W C3W C4W 116.6(14) . .
F5W C3W C4W 116.4(8) . .
C2W C3W C4W 103.2 . .
F7W C4W C5W 110.9(9) . .
F7W C4W C3W 102.6(8) . .
C5W C4W C3W 107.9(5) . .
C1W C5W C4W 105.6(7) . .
F1W' C1W' F2W' 114.4(14) . .
F1W' C1W' C5W' 111.4(14) . .
F2W' C1W' C5W' 105.8(12) . .
F1W' C1W' C2W' 107.1(11) . .
F2W' C1W' C2W' 108.8(11) . .
C5W' C1W' C2W' 109.2(9) . .
F3W' C2W' F4W' 110.5(12) . .
F3W' C2W' C3W' 109.7(11) . .
F4W' C2W' C3W' 111.0(11) . .
F3W' C2W' C1W' 112.2(11) . .
F4W' C2W' C1W' 110.0(11) . .
C3W' C2W' C1W' 103.2(8) . .
F5W' C3W' F6W' 118.4(15) . .
F5W' C3W' C2W' 110.6(12) . .
F6W' C3W' C2W' 110.0(11) . .
F5W' C3W' C4W' 102.0(15) . .
F6W' C3W' C4W' 108.4(18) . .
C2W' C3W' C4W' 106.4(9) . .
F7W' C4W' C5W' 105.9(15) . .
F7W' C4W' C3W' 109.4(15) . .
C5W' C4W' C3W' 103.5(10) . .
C4W' C5W' C1W' 105.0(9) . .
F2X C1X F1X 112.9(15) . .
F2X C1X C5X 116.7(16) . .
F1X C1X C5X 113.6(14) . .
F2X C1X C2X 104.6(12) . .
F1X C1X C2X 104.9(12) . .
C5X C1X C2X 102.4(10) . .
F3X C2X F4X 117.2(14) . .
F3X C2X C3X 113.2(12) . .
F4X C2X C3X 107.3(11) . .
F3X C2X C1X 107.5(11) . .
F4X C2X C1X 106.2(11) . .
C3X C2X C1X 104.4(9) . .
F5X C3X F6X 111.4(17) . .
F5X C3X C4X 106(2) . .
F6X C3X C4X 118.0(19) . .
F5X C3X C2X 107.7(12) . .
F6X C3X C2X 105.5(11) . .
C4X C3X C2X 108.1(9) . .
F7X C4X C3X 107.4(17) . .
F7X C4X C5X 104.9(14) . .
C3X C4X C5X 104.0(10) . .
C1X C5X C4X 102.1(10) . .
F2X' C1X' F1X' 108.2(14) . .
F2X' C1X' C5X' 112.4(13) . .
F1X' C1X' C5X' 112.4(14) . .
F2X' C1X' C2X' 108.4(11) . .
F1X' C1X' C2X' 108.1(11) . .
C5X' C1X' C2X' 107.2(9) . .
F3X' C2X' F4X' 108.5(12) . .
F3X' C2X' C3X' 110.4(11) . .
F4X' C2X' C3X' 111.9(11) . .
F3X' C2X' C1X' 108.2(11) . .
F4X' C2X' C1X' 110.8(11) . .
C3X' C2X' C1X' 107.0(8) . .
F6X' C3X' F5X' 108.8(14) . .
F6X' C3X' C4X' 116.3(16) . .
F5X' C3X' C4X' 106.6(14) . .
F6X' C3X' C2X' 110.1(11) . .
F5X' C3X' C2X' 109.3(12) . .
C4X' C3X' C2X' 105.5(8) . .
F7X' C4X' C5X' 104.4(13) . .
F7X' C4X' C3X' 107.4(14) . .
C5X' C4X' C3X' 106.4(9) . .
C1X' C5X' C4X' 106.7(9) . .
F2Y C1Y F1Y 110.9(15) . .
F2Y C1Y C5Y 119.8(16) . .
F1Y C1Y C5Y 113.1(14) . .
F2Y C1Y C2Y 101.0(11) . .
F1Y C1Y C2Y 107.3(12) . .
C5Y C1Y C2Y 102.8(9) . .
F3Y C2Y F4Y 120.4(13) . .
F3Y C2Y C3Y 112.6(12) . .
F4Y C2Y C3Y 108.1(11) . .
F3Y C2Y C1Y 105.8(11) . .
F4Y C2Y C1Y 105.6(11) . .
C3Y C2Y C1Y 102.7(9) . .
F6Y C3Y F5Y 116.0(17) . .
F6Y C3Y C4Y 100(3) . .
F5Y C3Y C4Y 116.3(15) . .
F6Y C3Y C2Y 108.8(13) . .
F5Y C3Y C2Y 107.8(12) . .
C4Y C3Y C2Y 107.0(9) . .
F7Y C4Y C3Y 102.7(15) . .
F7Y C4Y C5Y 104.9(15) . .
C3Y C4Y C5Y 106.6(9) . .
C1Y C5Y C4Y 105.6(9) . .
F2Y' C1Y' F1Y' 113.3(15) . .
F2Y' C1Y' C2Y' 108.5(12) . .
F1Y' C1Y' C2Y' 105.5(12) . .
F2Y' C1Y' C5Y' 114.5(15) . .
F1Y' C1Y' C5Y' 107.4(13) . .
C2Y' C1Y' C5Y' 107.1(9) . .
F3Y' C2Y' F4Y' 110.2(14) . .
F3Y' C2Y' C3Y' 108.9(12) . .
F4Y' C2Y' C3Y' 112.7(12) . .
F3Y' C2Y' C1Y' 109.3(12) . .
F4Y' C2Y' C1Y' 110.6(11) . .
C3Y' C2Y' C1Y' 105.0(9) . .
F6Y' C3Y' F5Y' 109.7(17) . .
F6Y' C3Y' C4Y' 126(2) . .
F5Y' C3Y' C4Y' 99.6(17) . .
F6Y' C3Y' C2Y' 107.6(12) . .
F5Y' C3Y' C2Y' 108.2(13) . .
C4Y' C3Y' C2Y' 104.2(10) . .
F7Y' C4Y' C3Y' 106.3(16) . .
F7Y' C4Y' C5Y' 104.3(16) . .
C3Y' C4Y' C5Y' 101.8(11) . .
C1Y' C5Y' C4Y' 101.7(9) . .
F2Z C1Z F1Z 112.1(15) . .
F2Z C1Z C5Z 114.9(15) . .
F1Z C1Z C5Z 116.2(14) . .
F2Z C1Z C2Z 103.8(12) . .
F1Z C1Z C2Z 105.6(12) . .
C5Z C1Z C2Z 102.4(10) . .
F3Z C2Z F4Z 118.6(14) . .
F3Z C2Z C3Z 112.5(12) . .
F4Z C2Z C3Z 106.6(11) . .
F3Z C2Z C1Z 108.0(12) . .
F4Z C2Z C1Z 105.7(11) . .
C3Z C2Z C1Z 104.3(9) . .
F6Z C3Z F5Z 110.6(17) . .
F6Z C3Z C4Z 116(2) . .
F5Z C3Z C4Z 112.7(16) . .
F6Z C3Z C2Z 105.6(12) . .
F5Z C3Z C2Z 105.1(13) . .
C4Z C3Z C2Z 106.2(9) . .
F7Z C4Z C3Z 104.5(17) . .
F7Z C4Z C5Z 105.3(16) . .
C3Z C4Z C5Z 106.4(10) . .
C1Z C5Z C4Z 103.8(10) . .
F2Z' C1Z' F1Z' 109.9(15) . .
F2Z' C1Z' C5Z' 117.9(14) . .
F1Z' C1Z' C5Z' 108.3(13) . .
F2Z' C1Z' C2Z' 109.7(11) . .
F1Z' C1Z' C2Z' 103.6(11) . .
C5Z' C1Z' C2Z' 106.4(9) . .
F3Z' C2Z' F4Z' 108.7(12) . .
F3Z' C2Z' C3Z' 111.9(11) . .
F4Z' C2Z' C3Z' 112.3(11) . .
F3Z' C2Z' C1Z' 108.6(10) . .
F4Z' C2Z' C1Z' 108.4(11) . .
C3Z' C2Z' C1Z' 106.9(9) . .
F6Z' C3Z' F5Z' 107.5(15) . .
F6Z' C3Z' C2Z' 109.6(12) . .
F5Z' C3Z' C2Z' 106.6(12) . .
F6Z' C3Z' C4Z' 119(2) . .
F5Z' C3Z' C4Z' 107.0(15) . .
C2Z' C3Z' C4Z' 106.7(9) . .
F7Z' C4Z' C3Z' 106.1(15) . .
F7Z' C4Z' C5Z' 104.8(15) . .
C3Z' C4Z' C5Z' 105.8(10) . .
C1Z' C5Z' C4Z' 105.0(9) . .
O1A N1A O2A 120.3(7) . .
O1A N1A O3A 120.3(7) . .
O2A N1A O3A 119.4(7) . .
O2B N1B O1B 126.8(9) . .
O2B N1B O3B 118.7(8) . .
O1B N1B O3B 114.4(8) . .
O2G N1G O1G 126.0(16) . .
O2G N1G O3G 114.0(16) . .
O1G N1G O3G 110.5(16) . .
O3D N1D O2D 122.8(18) . .
O3D N1D O1D 121.3(18) . .
O2D N1D O1D 114.7(17) . .
O3E N1E O1E 132(2) . .
O3E N1E O2E 119(2) . .
O1E N1E O2E 108.1(18) . .
O1E' N1E' O2E' 120(3) . .
O1E' N1E' O3E' 129(3) . .
O2E' N1E' O3E' 110(2) . .
O2F N1F O3F 125.4(13) . .
O2F N1F O1F 123.9(13) . .
O3F N1F O1F 110.7(11) . .
O1F' N1F' O3F' 117(3) . .
O1F' N1F' O2F' 115(3) . .
O3F' N1F' O2F' 125(3) . .
O3H N1H O2H 125.8(15) . .
O3H N1H O1H 116.7(15) . .
O2H N1H O1H 117.1(17) . .
O2H' N1H' O3H' 117(2) . .
O2H' N1H' O1H' 134(3) . .
O3H' N1H' O1H' 109(2) . .
O32W O33W O31W 119(3) . .
O1I N1I O2I 132(3) . .
O1I N1I O3I 129(3) . .
O2I N1I O3I 99(3) . .
O2J N1J O1J 107(3) . .
O2J N1J O3J 126(3) . .
O1J N1J O3J 127(3) . .
O2J' N1J' O3J' 110(3) . .
O2J' N1J' O1J' 133(3) . .
O3J' N1J' O1J' 116(3) . .
O3K N1K O2K 134(3) . .
O3K N1K O1K 113(3) . .
O2K N1K O1K 112(2) . .
O1L N1L O3L 87(2) . .
O1L N1L O2L 132(2) . .
O3L N1L O2L 141(2) . .
N1L O1L O3L 48.3(15) . .
N1L O3L O1L 44.4(15) . .
O48W O49W O49W 161(6) 2_775 2_775
O2M N1M O3M 109(3) . .
O2M N1M O1M 148(3) . .
O3M N1M O1M 101(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N7 2.031(5) .
Pd1 N1 2.037(6) .
Pd1 N25 2.056(6) .
Pd1 N26 2.057(6) .
Pd2 N13 2.036(6) .
Pd2 N3 2.043(6) .
Pd2 N27 2.052(6) .
Pd2 N28 2.054(6) .
Pd3 N2 2.038(6) .
Pd3 N19 2.038(6) .
Pd3 N30 2.054(6) .
Pd3 N29 2.060(6) .
Pd4 N9 2.025(6) .
Pd4 N20 2.033(6) .
Pd4 N132 2.064(7) .
Pd4 N131 2.065(7) .
Pd5 N21 2.035(5) .
Pd5 N14 2.038(6) .
Pd5 N34 2.054(6) .
Pd5 N33 2.058(6) .
Pd6 N15 2.033(6) .
Pd6 N8 2.037(5) .
Pd6 N135 2.052(6) .
Pd6 N136 2.067(5) .
N1 C1 1.321(9) .
N1 C5 1.356(9) .
N2 C11 1.322(9) .
N2 C7 1.331(9) .
N3 C13 1.336(8) .
N3 C17 1.345(9) .
N4 C6 1.329(9) .
N4 C12 1.340(9) .
N5 C18 1.335(9) .
N5 C12 1.339(8) .
N6 C18 1.336(9) .
N6 C6 1.345(9) .
N7 C19 1.336(8) .
N7 C23 1.339(8) .
N8 C25 1.337(8) .
N8 C29 1.344(9) .
N9 C35 1.342(8) .
N9 C31 1.353(9) .
N10 C30 1.333(9) .
N10 C24 1.334(8) .
N11 C36 1.333(8) .
N11 C30 1.334(8) .
N12 C24 1.337(8) .
N12 C36 1.352(8) .
N13 C41 1.325(8) .
N13 C37 1.347(9) .
N14 C47 1.334(9) .
N14 C43 1.343(8) .
N15 C53 1.341(9) .
N15 C49 1.348(8) .
N16 C42 1.339(9) .
N16 C48 1.339(8) .
N17 C48 1.320(8) .
N17 C54 1.329(9) .
N18 C42 1.323(8) .
N18 C54 1.355(8) .
N19 C55 1.320(9) .
N19 C59 1.356(8) .
N20 C65 1.342(9) .
N20 C61 1.345(8) .
N21 C67 1.348(9) .
N21 C71 1.368(9) .
N22 C60 1.329(9) .
N22 C66 1.338(8) .
N23 C66 1.325(8) .
N23 C72 1.339(9) .
N24 C60 1.335(8) .
N24 C72 1.341(8) .
N25 C75 1.488(11) .
N25 C74 1.489(12) .
N25 C73 1.497(11) .
N26 C78 1.472(12) .
N26 C77 1.477(11) .
N26 C76 1.495(11) .
N27 C80 1.486(11) .
N27 C79 1.489(10) .
N27 C81 1.506(9) .
N28 C83 1.477(9) .
N28 C84 1.493(10) .
N28 C82 1.509(10) .
N29 C86 1.475(11) .
N29 C85 1.481(10) .
N29 C87 1.512(10) .
N30 C90 1.478(11) .
N30 C88 1.484(10) .
N30 C89 1.495(11) .
N33 C98 1.487(10) .
N33 C99 1.488(10) .
N33 C97 1.493(10) .
N34 C102 1.495(10) .
N34 C100 1.496(10) .
N34 C101 1.504(11) .
C1 C2 1.383(10) .
C2 C3 1.385(9) .
C3 C4 1.378(10) .
C3 C6 1.503(9) .
C4 C5 1.379(10) .
C7 C8 1.388(10) .
C8 C9 1.386(10) .
C9 C10 1.381(10) .
C9 C12 1.477(10) .
C10 C11 1.370(10) .
C13 C14 1.376(10) .
C14 C15 1.387(9) .
C15 C16 1.391(9) .
C15 C18 1.485(9) .
C16 C17 1.365(10) .
C19 C20 1.364(10) .
C20 C21 1.378(9) .
C21 C22 1.380(9) .
C21 C24 1.479(9) .
C22 C23 1.366(10) .
C25 C26 1.385(9) .
C26 C27 1.386(9) .
C27 C28 1.369(10) .
C27 C30 1.486(9) .
C28 C29 1.383(10) .
C31 C32 1.385(9) .
C32 C33 1.375(9) .
C33 C34 1.388(9) .
C33 C36 1.484(9) .
C34 C35 1.381(9) .
C37 C38 1.363(10) .
C38 C39 1.389(9) .
C39 C40 1.388(9) .
C39 C42 1.475(9) .
C40 C41 1.378(9) .
C43 C44 1.371(9) .
C44 C45 1.389(9) .
C45 C46 1.382(9) .
C45 C48 1.482(10) .
C46 C47 1.368(10) .
C49 C50 1.374(9) .
C50 C51 1.383(10) .
C51 C52 1.374(9) .
C51 C54 1.487(9) .
C52 C53 1.368(9) .
C55 C56 1.380(10) .
C56 C57 1.390(9) .
C57 C58 1.373(10) .
C57 C60 1.503(9) .
C58 C59 1.381(9) .
C61 C62 1.361(10) .
C62 C63 1.384(9) .
C63 C64 1.378(9) .
C63 C66 1.480(9) .
C64 C65 1.378(10) .
C67 C68 1.374(10) .
C68 C69 1.379(10) .
C69 C70 1.395(9) .
C69 C72 1.477(9) .
C70 C71 1.379(9) .
C75 C76 1.492(14) .
C81 C82 1.486(11) .
C87 C88 1.460(13) .
C99 C100 1.488(12) .
N131 C93 1.47(2) .
N131 C91 1.54(3) .
N131 C92 1.56(2) .
N132 C95 1.35(3) .
N132 C96 1.52(2) .
N132 C94 1.57(2) .
C93 C94 1.52(3) .
C293 C294 1.49(3) .
N135 C105 1.49(4) .
N135 C103 1.51(7) .
N135 C104 1.53(4) .
N136 C108 1.37(3) .
N136 C107 1.49(3) .
N136 C106 1.60(3) .
C105 C106 1.49(5) .
C205 C206 1.49(2) .
C1W F2W 1.278(12) .
C1W F1W 1.320(12) .
C1W C5W 1.524(12) .
C1W C2W 1.6468 .
C2W F3W 1.227(11) .
C2W F4W 1.313(11) .
C2W C3W 1.5721(12) .
C3W F6W 1.314(15) .
C3W F5W 1.385(13) .
C3W C4W 1.6165 .
C4W F7W 1.366(12) .
C4W C5W 1.540(12) .
C1W' F1W' 1.311(16) .
C1W' F2W' 1.313(15) .
C1W' C5W' 1.579(15) .
C1W' C2W' 1.580(13) .
C2W' F3W' 1.309(14) .
C2W' F4W' 1.332(14) .
C2W' C3W' 1.577(13) .
C3W' F5W' 1.274(16) .
C3W' F6W' 1.299(15) .
C3W' C4W' 1.579(16) .
C4W' F7W' 1.356(18) .
C4W' C5W' 1.576(17) .
C1X F2X 1.266(16) .
C1X F1X 1.338(16) .
C1X C5X 1.555(16) .
C1X C2X 1.634(14) .
C2X F3X 1.262(15) .
C2X F4X 1.328(15) .
C2X C3X 1.579(14) .
C3X F5X 1.324(17) .
C3X F6X 1.330(16) .
C3X C4X 1.552(17) .
C4X F7X 1.395(19) .
C4X C5X 1.636(17) .
C1X' F2X' 1.325(15) .
C1X' F1X' 1.344(15) .
C1X' C5X' 1.557(15) .
C1X' C2X' 1.585(13) .
C2X' F3X' 1.305(15) .
C2X' F4X' 1.325(14) .
C2X' C3X' 1.584(13) .
C3X' F6X' 1.310(15) .
C3X' F5X' 1.324(16) .
C3X' C4X' 1.574(15) .
C4X' F7X' 1.410(17) .
C4X' C5X' 1.559(15) .
C1Y F2Y 1.302(16) .
C1Y F1Y 1.322(16) .
C1Y C5Y 1.546(16) .
C1Y C2Y 1.647(15) .
C2Y F3Y 1.278(15) .
C2Y F4Y 1.334(15) .
C2Y C3Y 1.573(14) .
C3Y F6Y 1.293(17) .
C3Y F5Y 1.329(17) .
C3Y C4Y 1.573(16) .
C4Y F7Y 1.417(18) .
C4Y C5Y 1.603(17) .
C1Y' F2Y' 1.273(15) .
C1Y' F1Y' 1.333(16) .
C1Y' C2Y' 1.598(14) .
C1Y' C5Y' 1.614(15) .
C2Y' F3Y' 1.306(16) .
C2Y' F4Y' 1.322(15) .
C2Y' C3Y' 1.597(14) .
C3Y' F6Y' 1.317(17) .
C3Y' F5Y' 1.327(18) .
C3Y' C4Y' 1.587(17) .
C4Y' F7Y' 1.397(19) .
C4Y' C5Y' 1.615(17) .
C1Z F2Z 1.306(16) .
C1Z F1Z 1.323(16) .
C1Z C5Z 1.560(16) .
C1Z C2Z 1.623(14) .
C2Z F3Z 1.281(15) .
C2Z F4Z 1.320(15) .
C2Z C3Z 1.593(14) .
C3Z F6Z 1.324(17) .
C3Z F5Z 1.343(18) .
C3Z C4Z 1.577(17) .
C4Z F7Z 1.389(19) .
C4Z C5Z 1.617(17) .
C1Z' F2Z' 1.257(15) .
C1Z' F1Z' 1.365(16) .
C1Z' C5Z' 1.565(15) .
C1Z' C2Z' 1.611(13) .
C2Z' F3Z' 1.296(14) .
C2Z' F4Z' 1.349(14) .
C2Z' C3Z' 1.564(14) .
C3Z' F6Z' 1.321(16) .
C3Z' F5Z' 1.365(17) .
C3Z' C4Z' 1.575(16) .
C4Z' F7Z' 1.398(18) .
C4Z' C5Z' 1.585(17) .
O1A N1A 1.218(8) .
O2A N1A 1.253(8) .
O3A N1A 1.263(8) .
O1B N1B 1.215(9) .
O2B N1B 1.214(10) .
O3B N1B 1.301(10) .
N1G O2G 1.191(13) .
N1G O1G 1.273(15) .
N1G O3G 1.315(16) .
O8W O36W 1.12(6) .
N1D O3D 1.220(15) .
N1D O2D 1.265(16) .
N1D O1D 1.281(16) .
O21W O34W 1.37(5) .
N1E O3E 1.25(2) .
N1E O1E 1.33(3) .
N1E O2E 1.38(3) .
N1E' O1E' 1.07(3) .
N1E' O2E' 1.33(3) .
N1E' O3E' 1.37(3) .
N1F O2F 1.206(17) .
N1F O3F 1.266(14) .
N1F O1F 1.332(18) .
O1F' N1F' 1.17(4) .
O2F' N1F' 1.24(4) .
O3F' N1F' 1.23(3) .
N1H O3H 1.235(18) .
N1H O2H 1.25(2) .
N1H O1H 1.257(19) .
O1H' N1H' 1.35(3) .
O2H' N1H' 1.17(3) .
O3H' N1H' 1.30(3) .
O31W O33W 1.39(4) .
O32W O33W 1.14(4) .
N1I O1I 1.27(3) .
N1I O2I 1.33(3) .
N1I O3I 1.40(3) .
N1J O2J 1.23(3) .
N1J O1J 1.33(3) .
N1J O3J 1.35(3) .
N1J' O2J' 1.10(3) .
N1J' O3J' 1.20(4) .
N1J' O1J' 1.29(3) .
N1K O3K 1.05(2) .
N1K O2K 1.18(3) .
N1K O1K 1.24(3) .
N1L O1L 1.10(2) .
N1L O3L 1.18(3) .
N1L O2L 1.26(2) .
O1L O3L 1.58(3) .
O48W O49W 1.70(7) 2_775
O49W O48W 1.70(7) 2_775
O49W O49W 1.78(11) 2_775
N1M O2M 1.16(4) .
N1M O3M 1.38(4) .
N1M O1M 1.40(4) .
O54W O55W 1.78(3) .
O73W O74W 0.78(3) .
O77W O94W 1.74(5) .
