#------------------------------------------------------------------------------
#$Date: 2023-12-12 14:54:19 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288248 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/49/7124991.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_7124991
loop_
_publ_author_name
'Cecot, Giacomo'
'Alameddine, Bassam'
'Prior, Stéphanie'
'Zorzi, Rita De'
'Geremia, Silvano'
'Scopelliti, Rosario'
'Fadaei, Farzaneh T.'
'Solari, Euro'
'Severin, Kay'
_publ_section_title
;
 Large heterometallic coordination cages with gyrobifastigium-like
 geometry.
;
_journal_issue                   75
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11243
_journal_page_last               11246
_journal_paper_doi               10.1039/c6cc06066h
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety
'C392 H368 B8 Fe4 N40 O24 P16 Pt8, 16(C F3 O3 S)'
_chemical_formula_sum            'C408 H368 B8 F48 Fe4 N40 O72 P16 Pt8 S16'
_chemical_formula_weight         10774.48
_chemical_name_systematic        gc2_222
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-03-16
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-13 deposited with the CCDC.
2016-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                101.861(4)
_cell_angle_beta                 92.914(4)
_cell_angle_gamma                104.120(4)
_cell_formula_units_Z            2
_cell_length_a                   28.3614(16)
_cell_length_b                   28.8276(11)
_cell_length_c                   41.0379(16)
_cell_measurement_reflns_used    15502
_cell_measurement_temperature    139.99(14)
_cell_measurement_theta_max      50.2320
_cell_measurement_theta_min      3.5050
_cell_volume                     31663(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      139.99(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1333
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  30.00   1.00   12.50    --    0.00 -77.00 120.00   54
  2  ω    -15.00  85.00   1.00   50.00    --   60.31 -77.00  30.00  100
  3  ω     26.00  80.00   1.00   50.00    --   60.31 -77.00 -30.00   54
  4  ω     23.00 115.00   1.00   50.00    --   60.31-125.00 -60.00   92
  5  ω     57.00  89.00   1.00   50.00    --   60.31-125.00-180.00   32
  6  ω    -16.00  66.00   1.00   50.00    --   60.31 -77.00 -60.00   82
  7  ω    -12.00  81.00   1.00   50.00    --   60.31 -37.00  60.00   93
  8  ω     89.00 131.00   1.00   50.00    --   60.31  37.00 -30.00   42
  9  ω     96.00 121.00   1.00   50.00    --   60.31  37.00 -60.00   25
 10  ω     31.00 132.00   1.00   50.00    --   60.31  77.00-150.00  101
 11  ω      4.00  69.00   1.00   12.50    --    0.00  37.00 -30.00   65
 12  ω    -21.00  69.00   1.00   12.50    --    0.00  37.00 -90.00   90
 13  ω     -9.00  39.00   1.00   50.00    --   60.31 -37.00 150.00   48
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0329998000
_diffrn_orient_matrix_UB_12      0.0004298000
_diffrn_orient_matrix_UB_13      0.0286833000
_diffrn_orient_matrix_UB_21      0.0377401000
_diffrn_orient_matrix_UB_22      -0.0148037000
_diffrn_orient_matrix_UB_23      0.0213051000
_diffrn_orient_matrix_UB_31      0.0256878000
_diffrn_orient_matrix_UB_32      0.0545822000
_diffrn_orient_matrix_UB_33      0.0145472000
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.1853
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            67589
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        51.608
_diffrn_reflns_theta_max         51.608
_diffrn_reflns_theta_min         3.351
_exptl_absorpt_coefficient_mu    5.374
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             10736
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.358
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2775
_refine_ls_number_reflns         67589
_refine_ls_number_restraints     9293
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.2662
_refine_ls_R_factor_gt           0.1667
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+1000.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3590
_refine_ls_wR_factor_ref         0.4339
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26255
_reflns_number_total             67589
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc06066h2.cif
_cod_data_source_block           global
_cod_database_code               7124991
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C306 H276 B6 N30 O54 F36 P12 S12 Fe3 Pt6'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.512
_oxdiff_exptl_absorpt_empirical_full_max 2.309
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_reflns_odcompleteness_completeness 96.57
_reflns_odcompleteness_theta     51.67
_reflns_odcompleteness_iscentric 1
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pt01 Pt 0.57320(5) 0.78358(5) 0.20899(4) 0.0997(5) Uani 1 1 d . . .
Pt02 Pt -0.11590(5) 0.01714(5) 0.31764(4) 0.0969(5) Uani 1 1 d . . .
Pt03 Pt 0.56956(6) 0.19879(6) 0.38293(4) 0.1047(5) Uani 1 1 d . . .
Pt04 Pt 0.20819(6) 0.28216(6) 0.57502(4) 0.1053(5) Uani 1 1 d . . .
Pt05 Pt 0.22681(5) 0.87342(5) 0.39380(4) 0.1041(5) Uani 1 1 d . . .
Pt06 Pt 0.59257(6) 0.31047(6) 0.07207(4) 0.1120(5) Uani 1 1 d . U .
Pt07 Pt -0.10463(6) 0.60831(6) 0.13945(4) 0.1153(6) Uani 1 1 d . . .
Pt08 Pt -0.12432(7) 0.12741(6) 0.01031(5) 0.1320(7) Uani 1 1 d . . .
Fe09 Fe 0.41078(19) 0.54475(18) 0.40630(14) 0.1003(16) Uani 1 1 d . U .
Fe0A Fe 0.0335(2) 0.45046(19) 0.36628(15) 0.1110(18) Uani 1 1 d . U .
Fe0B Fe 0.2318(2) 0.1668(3) 0.19210(17) 0.133(2) Uani 1 1 d . U .
Fe0C Fe 0.2358(2) 0.4500(2) 0.1115(2) 0.146(3) Uani 1 1 d . U .
C42_1 C 0.2946(12) 0.6054(15) 0.4321(11) 0.20(2) Uiso 1 1 d D U .
H42A_1 H 0.2690 0.5902 0.4439 0.302 Uiso 1 1 calc R U .
H42B_1 H 0.3130 0.6363 0.4460 0.302 Uiso 1 1 calc R U .
H42C_1 H 0.2806 0.6109 0.4119 0.302 Uiso 1 1 calc R U .
C41_1 C 0.3280(9) 0.5724(9) 0.4236(6) 0.161(15) Uiso 1 1 d D U .
N4_1 N 0.3651(8) 0.5822(8) 0.4081(6) 0.120(8) Uiso 1 1 d D U .
O2_1 O 0.3758(7) 0.6275(8) 0.3980(6) 0.148(9) Uiso 1 1 d D U .
B_1 B 0.4183(8) 0.6397(9) 0.3814(6) 0.115(12) Uiso 1 1 d D U .
O3_1 O 0.4192(8) 0.5981(7) 0.3544(5) 0.133(8) Uiso 1 1 d D U .
N3_1 N 0.4171(9) 0.5521(8) 0.3627(5) 0.127(9) Uiso 1 1 d D U .
C31_1 C 0.4176(9) 0.5173(9) 0.3385(8) 0.209(18) Uiso 1 1 d D U .
C32_1 C 0.4221(14) 0.5249(14) 0.3034(7) 0.171(17) Uiso 1 1 d D U .
H32A_1 H 0.4218 0.4944 0.2886 0.257 Uiso 1 1 calc R U .
H32B_1 H 0.3951 0.5365 0.2964 0.257 Uiso 1 1 calc R U .
H32C_1 H 0.4522 0.5488 0.3031 0.257 Uiso 1 1 calc R U .
O1_1 O 0.4624(7) 0.6464(8) 0.4045(5) 0.140(8) Uiso 1 1 d D U .
N5_1 N 0.4598(7) 0.6057(8) 0.4219(5) 0.103(7) Uiso 1 1 d D U .
C51_1 C 0.4916(9) 0.6115(9) 0.4452(6) 0.125(12) Uiso 1 1 d D U .
C52_1 C 0.5308(12) 0.6588(14) 0.4572(10) 0.21(2) Uiso 1 1 d D U .
H52A_1 H 0.5518 0.6559 0.4754 0.316 Uiso 1 1 calc R U .
H52B_1 H 0.5497 0.6655 0.4391 0.316 Uiso 1 1 calc R U .
H52C_1 H 0.5160 0.6851 0.4647 0.316 Uiso 1 1 calc R U .
C1_1 C 0.4189(6) 0.6828(6) 0.3666(4) 0.102(9) Uiso 1 1 d D U .
C2_1 C 0.3889(7) 0.7144(7) 0.3764(5) 0.100(9) Uiso 1 1 d D U .
H2_1 H 0.3679 0.7077 0.3925 0.120 Uiso 1 1 calc R U .
C6_1 C 0.3889(8) 0.7557(8) 0.3630(6) 0.105(9) Uiso 1 1 d D U .
C14_1 C 0.3537(9) 0.7842(9) 0.3711(6) 0.118(11) Uiso 1 1 d D U .
C15_1 C 0.3300(9) 0.8004(10) 0.3463(6) 0.103(10) Uiso 1 1 d D U .
H15_1 H 0.3377 0.7937 0.3243 0.124 Uiso 1 1 calc R U .
C16_1 C 0.2954(9) 0.8259(9) 0.3544(6) 0.100(9) Uiso 1 1 d D U .
H16_1 H 0.2829 0.8387 0.3378 0.120 Uiso 1 1 calc R U .
N2_1 N 0.2780(7) 0.8338(7) 0.3850(6) 0.094(7) Uiso 1 1 d D U .
C12_1 C 0.2996(8) 0.8162(8) 0.4080(6) 0.126(12) Uiso 1 1 d D U .
H12_1 H 0.2896 0.8210 0.4294 0.151 Uiso 1 1 calc R U .
C13_1 C 0.3359(8) 0.7911(8) 0.4019(6) 0.111(10) Uiso 1 1 d D U .
H13_1 H 0.3481 0.7788 0.4189 0.133 Uiso 1 1 calc R U .
C5_1 C 0.4201(8) 0.7653(8) 0.3390(6) 0.101(9) Uiso 1 1 d D U .
H5_1 H 0.4209 0.7922 0.3296 0.122 Uiso 1 1 calc R U .
C4_1 C 0.4512(8) 0.7338(8) 0.3283(6) 0.098(9) Uiso 1 1 d D U .
C3_1 C 0.4503(9) 0.6931(8) 0.3429(6) 0.103(10) Uiso 1 1 d D U .
H3_1 H 0.4711 0.6732 0.3364 0.124 Uiso 1 1 calc R U .
C9_1 C 0.4807(8) 0.7419(9) 0.2993(5) 0.104(9) Uiso 1 1 d D U .
C8_1 C 0.4595(8) 0.7572(8) 0.2721(6) 0.108(10) Uiso 1 1 d D U .
H8_1 H 0.4275 0.7603 0.2715 0.130 Uiso 1 1 calc R U .
C7_1 C 0.4880(8) 0.7673(7) 0.2469(5) 0.092(9) Uiso 1 1 d D U .
H7_1 H 0.4741 0.7765 0.2290 0.111 Uiso 1 1 calc R U .
N1_1 N 0.5351(7) 0.7645(7) 0.2467(5) 0.091(7) Uiso 1 1 d D U .
C11_1 C 0.5532(8) 0.7505(8) 0.2724(5) 0.077(7) Uiso 1 1 d D U .
H11_1 H 0.5852 0.7479 0.2722 0.092 Uiso 1 1 calc R U .
C10_1 C 0.5297(8) 0.7392(9) 0.2995(6) 0.089(8) Uiso 1 1 d D U .
H10_1 H 0.5452 0.7304 0.3169 0.107 Uiso 1 1 calc R U .
C42_2 C 0.2972(12) 0.3412(11) 0.0616(8) 0.138(14) Uiso 1 1 d D U .
H42A_2 H 0.2780 0.3106 0.0480 0.207 Uiso 1 1 calc R U .
H42B_2 H 0.3183 0.3587 0.0481 0.207 Uiso 1 1 calc R U .
H42C_2 H 0.3167 0.3351 0.0793 0.207 Uiso 1 1 calc R U .
C41_2 C 0.2642(8) 0.3713(9) 0.0763(6) 0.138(13) Uiso 1 1 d D U .
N4_2 N 0.2795(9) 0.4134(8) 0.0953(6) 0.141(10) Uiso 1 1 d D U .
O2_2 O 0.3308(8) 0.4340(8) 0.1001(6) 0.157(10) Uiso 1 1 d D U .
B_2 B 0.3495(10) 0.4771(9) 0.1254(6) 0.158(15) Uiso 1 1 d D U .
O3_2 O 0.3288(10) 0.4704(11) 0.1562(6) 0.207(13) Uiso 1 1 d D U .
N3_2 N 0.2766(10) 0.4625(11) 0.1546(6) 0.192(12) Uiso 1 1 d D U .
C31_2 C 0.2565(9) 0.4618(9) 0.1812(8) 0.225(19) Uiso 1 1 d D U .
C32_2 C 0.2853(17) 0.4744(17) 0.2149(7) 0.22(2) Uiso 1 1 d D U .
H32A_2 H 0.2633 0.4717 0.2318 0.328 Uiso 1 1 calc R U .
H32B_2 H 0.3054 0.4521 0.2154 0.328 Uiso 1 1 calc R U .
H32C_2 H 0.3056 0.5074 0.2190 0.328 Uiso 1 1 calc R U .
O1_2 O 0.3301(10) 0.5159(10) 0.1157(9) 0.250(15) Uiso 1 1 d D U .
N5_2 N 0.2779(11) 0.5046(10) 0.1039(8) 0.197(13) Uiso 1 1 d D U .
C51_2 C 0.2617(10) 0.5387(13) 0.0988(6) 0.211(19) Uiso 1 1 d D U .
C52_2 C 0.293(2) 0.5888(12) 0.0988(14) 0.28(3) Uiso 1 1 d D U .
H52A_2 H 0.2729 0.6095 0.0943 0.420 Uiso 1 1 calc R U .
H52B_2 H 0.3119 0.6029 0.1203 0.420 Uiso 1 1 calc R U .
H52C_2 H 0.3151 0.5862 0.0818 0.420 Uiso 1 1 calc R U .
C1_2 C 0.4037(7) 0.4935(8) 0.1277(4) 0.109(10) Uiso 1 1 d D U .
C2_2 C 0.4321(8) 0.4608(9) 0.1173(6) 0.140(13) Uiso 1 1 d D U .
H2_2 H 0.4164 0.4277 0.1097 0.168 Uiso 1 1 calc R U .
C6_2 C 0.4835(7) 0.4759(7) 0.1179(7) 0.108(10) Uiso 1 1 d D U .
C14_2 C 0.5097(8) 0.4393(8) 0.1066(6) 0.103(9) Uiso 1 1 d D U .
C15_2 C 0.5582(8) 0.4438(9) 0.1192(7) 0.116(11) Uiso 1 1 d D U .
H15_2 H 0.5756 0.4725 0.1342 0.139 Uiso 1 1 calc R U .
C16_2 C 0.5800(8) 0.4059(8) 0.1096(7) 0.101(9) Uiso 1 1 d D U .
H16_2 H 0.6107 0.4089 0.1202 0.121 Uiso 1 1 calc R U .
N2_2 N 0.5594(7) 0.3647(7) 0.0857(5) 0.079(6) Uiso 1 1 d D U .
C12_2 C 0.5121(8) 0.3605(8) 0.0747(5) 0.097(9) Uiso 1 1 d D U .
H12_2 H 0.4957 0.3320 0.0592 0.116 Uiso 1 1 calc R U .
C13_2 C 0.4867(8) 0.3952(8) 0.0845(6) 0.093(9) Uiso 1 1 d D U .
H13_2 H 0.4541 0.3890 0.0764 0.111 Uiso 1 1 calc R U .
C5_2 C 0.5076(8) 0.5239(7) 0.1335(7) 0.101(9) Uiso 1 1 d D U .
H5_2 H 0.5414 0.5334 0.1386 0.121 Uiso 1 1 calc R U .
C4_2 C 0.4792(7) 0.5581(7) 0.1413(6) 0.090(8) Uiso 1 1 d D U .
C3_2 C 0.4277(8) 0.5417(8) 0.1402(7) 0.113(10) Uiso 1 1 d D U .
H3_2 H 0.4099 0.5641 0.1481 0.135 Uiso 1 1 calc R U .
C9_2 C 0.5029(8) 0.6119(7) 0.1565(6) 0.095(9) Uiso 1 1 d D U .
C8_2 C 0.5498(8) 0.6263(8) 0.1756(6) 0.103(10) Uiso 1 1 d D U .
H8_2 H 0.5669 0.6036 0.1789 0.124 Uiso 1 1 calc R U .
C7_2 C 0.5679(8) 0.6761(8) 0.1888(5) 0.101(9) Uiso 1 1 d D U .
H7_2 H 0.5983 0.6863 0.2014 0.122 Uiso 1 1 calc R U .
N1_2 N 0.5454(7) 0.7111(6) 0.1851(5) 0.082(6) Uiso 1 1 d D U .
C11_2 C 0.5027(8) 0.6965(8) 0.1656(6) 0.093(9) Uiso 1 1 d D U .
H11_2 H 0.4880 0.7204 0.1614 0.112 Uiso 1 1 calc R U .
C10_2 C 0.4793(9) 0.6480(8) 0.1515(8) 0.127(12) Uiso 1 1 d D U .
H10_2 H 0.4489 0.6394 0.1390 0.152 Uiso 1 1 calc R U .
C42_3 C 0.1207(14) 0.5780(13) 0.4305(9) 0.19(2) Uiso 1 1 d D U .
H42A_3 H 0.1398 0.5778 0.4504 0.288 Uiso 1 1 calc R U .
H42B_3 H 0.1419 0.5923 0.4156 0.288 Uiso 1 1 calc R U .
H42C_3 H 0.0975 0.5969 0.4362 0.288 Uiso 1 1 calc R U .
C41_3 C 0.0938(9) 0.5261(10) 0.4133(6) 0.185(16) Uiso 1 1 d D U .
N4_3 N 0.0660(8) 0.5158(8) 0.3864(6) 0.127(9) Uiso 1 1 d D U .
O2_3 O 0.0592(9) 0.5553(8) 0.3723(5) 0.165(10) Uiso 1 1 d D U .
B_3 B 0.0347(9) 0.5429(9) 0.3396(6) 0.156(15) Uiso 1 1 d D U .
O3_3 O -0.0156(8) 0.5143(9) 0.3392(7) 0.185(11) Uiso 1 1 d D U .
N3_3 N -0.0207(8) 0.4758(10) 0.3567(7) 0.161(11) Uiso 1 1 d D U .
C31_3 C -0.0634(11) 0.4534(9) 0.3604(6) 0.193(17) Uiso 1 1 d D U .
C32_3 C -0.1082(10) 0.4696(15) 0.3536(11) 0.189(19) Uiso 1 1 d D U .
H32A_3 H -0.1363 0.4466 0.3583 0.284 Uiso 1 1 calc R U .
H32B_3 H -0.1054 0.5014 0.3677 0.284 Uiso 1 1 calc R U .
H32C_3 H -0.1119 0.4714 0.3306 0.284 Uiso 1 1 calc R U .
O1_3 O 0.0583(9) 0.5088(9) 0.3179(6) 0.179(11) Uiso 1 1 d D U .
N5_3 N 0.0573(9) 0.4615(9) 0.3266(6) 0.136(9) Uiso 1 1 d D U .
C51_3 C 0.0706(9) 0.4313(8) 0.3059(7) 0.194(17) Uiso 1 1 d D U .
C52_3 C 0.0903(13) 0.4398(14) 0.2738(7) 0.154(15) Uiso 1 1 d D U .
H52A_3 H 0.0980 0.4106 0.2620 0.232 Uiso 1 1 calc R U .
H52B_3 H 0.0662 0.4476 0.2601 0.232 Uiso 1 1 calc R U .
H52C_3 H 0.1193 0.4665 0.2786 0.232 Uiso 1 1 calc R U .
C1_3 C 0.0381(6) 0.5859(7) 0.3241(5) 0.101(9) Uiso 1 1 d D U .
C2_3 C 0.0679(7) 0.6323(7) 0.3392(5) 0.096(9) Uiso 1 1 d D U .
H2_3 H 0.0859 0.6361 0.3596 0.115 Uiso 1 1 calc R U .
C6_3 C 0.0722(8) 0.6740(7) 0.3253(5) 0.095(9) Uiso 1 1 d D U .
C14_3 C 0.1060(9) 0.7201(8) 0.3418(6) 0.112(10) Uiso 1 1 d D U .
C15_3 C 0.1332(9) 0.7506(9) 0.3228(6) 0.106(10) Uiso 1 1 d D U .
H15_3 H 0.1287 0.7416 0.2996 0.127 Uiso 1 1 calc R U .
C16_3 C 0.1665(9) 0.7939(9) 0.3390(6) 0.102(10) Uiso 1 1 d D U .
H16_3 H 0.1829 0.8145 0.3261 0.123 Uiso 1 1 calc R U .
N2_3 N 0.1765(7) 0.8079(7) 0.3729(6) 0.098(7) Uiso 1 1 d D U .
C12_3 C 0.1506(9) 0.7786(9) 0.3910(6) 0.130(12) Uiso 1 1 d D U .
H12_3 H 0.1563 0.7878 0.4142 0.156 Uiso 1 1 calc R U .
C13_3 C 0.1157(10) 0.7348(9) 0.3764(6) 0.151(14) Uiso 1 1 d D U .
H13_3 H 0.0989 0.7156 0.3898 0.181 Uiso 1 1 calc R U .
C5_3 C 0.0468(9) 0.6683(8) 0.2944(6) 0.102(10) Uiso 1 1 d D U .
H5_3 H 0.0505 0.6945 0.2839 0.123 Uiso 1 1 calc R U .
C4_3 C 0.0146(9) 0.6214(8) 0.2789(6) 0.116(10) Uiso 1 1 d D U .
C3_3 C 0.0107(10) 0.5811(9) 0.2944(6) 0.122(11) Uiso 1 1 d D U .
H3_3 H -0.0107 0.5510 0.2842 0.147 Uiso 1 1 calc R U .
C9_3 C -0.0141(8) 0.6157(10) 0.2458(5) 0.116(10) Uiso 1 1 d D U .
C8_3 C 0.0084(8) 0.6425(8) 0.2222(5) 0.105(10) Uiso 1 1 d D U .
H8_3 H 0.0402 0.6624 0.2269 0.126 Uiso 1 1 calc R U .
C7_3 C -0.0188(8) 0.6377(7) 0.1927(5) 0.085(8) Uiso 1 1 d D U .
H7_3 H -0.0044 0.6546 0.1772 0.103 Uiso 1 1 calc R U .
N1_3 N -0.0652(8) 0.6098(8) 0.1846(5) 0.104(8) Uiso 1 1 d D U .
C11_3 C -0.0851(9) 0.5848(10) 0.2068(6) 0.117(11) Uiso 1 1 d D U .
H11_3 H -0.1165 0.5643 0.2007 0.140 Uiso 1 1 calc R U .
C10_3 C -0.0628(8) 0.5870(9) 0.2380(6) 0.095(9) Uiso 1 1 d D U .
H10_3 H -0.0790 0.5704 0.2531 0.114 Uiso 1 1 calc R U .
C42_4 C 0.1830(15) 0.3105(11) 0.0497(9) 0.190(19) Uiso 1 1 d D U .
H42A_4 H 0.2042 0.2904 0.0414 0.285 Uiso 1 1 calc R U .
H42B_4 H 0.1603 0.2937 0.0626 0.285 Uiso 1 1 calc R U .
H42C_4 H 0.1655 0.3169 0.0312 0.285 Uiso 1 1 calc R U .
C41_4 C 0.2129(8) 0.3580(10) 0.0713(7) 0.127(12) Uiso 1 1 d D U .
N4_4 N 0.1956(9) 0.3922(8) 0.0859(7) 0.149(10) Uiso 1 1 d D U .
O2_4 O 0.1433(9) 0.3805(9) 0.0850(7) 0.193(12) Uiso 1 1 d D U .
B_4 B 0.1228(10) 0.4186(10) 0.1000(6) 0.189(17) Uiso 1 1 d D U .
O3_4 O 0.1394(10) 0.4337(11) 0.1355(6) 0.206(13) Uiso 1 1 d D U .
N3_4 N 0.1907(10) 0.4438(11) 0.1452(6) 0.167(11) Uiso 1 1 d D U .
C31_4 C 0.2052(9) 0.4498(11) 0.1754(8) 0.193(17) Uiso 1 1 d D U .
C32_4 C 0.1720(19) 0.4453(18) 0.2025(9) 0.26(3) Uiso 1 1 d D U .
H32A_4 H 0.1913 0.4515 0.2236 0.395 Uiso 1 1 calc R U .
H32B_4 H 0.1530 0.4688 0.2034 0.395 Uiso 1 1 calc R U .
H32C_4 H 0.1506 0.4128 0.1978 0.395 Uiso 1 1 calc R U .
O1_4 O 0.1432(11) 0.4613(10) 0.0856(8) 0.258(16) Uiso 1 1 d D U .
N5_4 N 0.1967(11) 0.4832(11) 0.0929(8) 0.200(13) Uiso 1 1 d D U .
C51_4 C 0.2110(10) 0.5270(12) 0.0925(8) 0.226(19) Uiso 1 1 d D U .
C52_4 C 0.177(2) 0.5575(17) 0.0866(15) 0.36(4) Uiso 1 1 d D U .
H52A_4 H 0.1951 0.5904 0.0873 0.546 Uiso 1 1 calc R U .
H52B_4 H 0.1581 0.5436 0.0651 0.546 Uiso 1 1 calc R U .
H52C_4 H 0.1547 0.5578 0.1037 0.546 Uiso 1 1 calc R U .
C1_4 C 0.0685(8) 0.4071(9) 0.0927(5) 0.160(14) Uiso 1 1 d D U .
C2_4 C 0.0425(9) 0.4432(10) 0.0991(6) 0.165(15) Uiso 1 1 d D U .
H2_4 H 0.0599 0.4752 0.1091 0.198 Uiso 1 1 calc R U .
C6_4 C -0.0085(9) 0.4338(8) 0.0912(8) 0.161(14) Uiso 1 1 d D U .
C14_4 C -0.0318(10) 0.4730(9) 0.1015(8) 0.153(13) Uiso 1 1 d D U .
C15_4 C -0.0083(11) 0.5217(10) 0.1002(9) 0.174(16) Uiso 1 1 d D U .
H15_4 H 0.0223 0.5286 0.0924 0.209 Uiso 1 1 calc R U .
C16_4 C -0.0306(11) 0.5592(10) 0.1103(9) 0.166(15) Uiso 1 1 d D U .
H16_4 H -0.0142 0.5907 0.1087 0.199 Uiso 1 1 calc R U .
N2_4 N -0.0749(8) 0.5529(7) 0.1223(5) 0.090(7) Uiso 1 1 d D U .
C12_4 C -0.0966(9) 0.5064(9) 0.1238(6) 0.142(13) Uiso 1 1 d D U .
H12_4 H -0.1270 0.5003 0.1318 0.170 Uiso 1 1 calc R U .
C13_4 C -0.0767(9) 0.4669(9) 0.1141(7) 0.130(12) Uiso 1 1 d D U .
H13_4 H -0.0938 0.4359 0.1160 0.156 Uiso 1 1 calc R U .
C5_4 C -0.0348(9) 0.3855(8) 0.0786(7) 0.122(11) Uiso 1 1 d D U .
H5_4 H -0.0686 0.3776 0.0740 0.146 Uiso 1 1 calc R U .
C4_4 C -0.0094(9) 0.3480(8) 0.0730(8) 0.166(14) Uiso 1 1 d D U .
C3_4 C 0.0417(9) 0.3592(10) 0.0800(9) 0.172(16) Uiso 1 1 d D U .
H3_4 H 0.0576 0.3342 0.0761 0.207 Uiso 1 1 calc R U .
C9_4 C -0.0379(9) 0.2957(8) 0.0570(8) 0.147(13) Uiso 1 1 d D U .
C8_4 C -0.0848(9) 0.2769(9) 0.0674(6) 0.118(11) Uiso 1 1 d D U .
H8_4 H -0.0988 0.2965 0.0828 0.142 Uiso 1 1 calc R U .
C7_4 C -0.1080(9) 0.2285(9) 0.0535(6) 0.119(11) Uiso 1 1 d D U .
H7_4 H -0.1390 0.2159 0.0594 0.143 Uiso 1 1 calc R U .
N1_4 N -0.0886(8) 0.1984(7) 0.0320(6) 0.106(8) Uiso 1 1 d D U .
C11_4 C -0.0437(10) 0.2169(9) 0.0239(7) 0.128(12) Uiso 1 1 d D U .
H11_4 H -0.0298 0.1955 0.0098 0.153 Uiso 1 1 calc R U .
C10_4 C -0.0163(10) 0.2648(10) 0.0347(8) 0.144(13) Uiso 1 1 d D U .
H10_4 H 0.0143 0.2760 0.0279 0.173 Uiso 1 1 calc R U .
C42_5 C 0.2850(16) 0.2959(13) 0.2700(9) 0.20(2) Uiso 1 1 d D U .
H42A_5 H 0.2628 0.3118 0.2819 0.296 Uiso 1 1 calc R U .
H42B_5 H 0.3057 0.2870 0.2855 0.296 Uiso 1 1 calc R U .
H42C_5 H 0.3047 0.3180 0.2584 0.296 Uiso 1 1 calc R U .
C41_5 C 0.2564(9) 0.2506(11) 0.2451(7) 0.23(2) Uiso 1 1 d D U .
N4_5 N 0.2755(10) 0.2221(10) 0.2257(7) 0.186(12) Uiso 1 1 d D U .
O2_5 O 0.3259(10) 0.2378(9) 0.2207(7) 0.205(13) Uiso 1 1 d D U .
B_5 B 0.3453(10) 0.1997(10) 0.2040(7) 0.209(18) Uiso 1 1 d D U .
O3_5 O 0.3246(11) 0.1878(13) 0.1692(6) 0.270(17) Uiso 1 1 d D U .
N3_5 N 0.2752(11) 0.1885(11) 0.1625(6) 0.188(12) Uiso 1 1 d D U .
C31_5 C 0.2612(9) 0.1899(9) 0.1331(8) 0.198(17) Uiso 1 1 d D U .
C32_5 C 0.2969(16) 0.2013(16) 0.1084(8) 0.21(2) Uiso 1 1 d D U .
H32A_5 H 0.2796 0.2007 0.0875 0.309 Uiso 1 1 calc R U .
H32B_5 H 0.3187 0.2333 0.1169 0.309 Uiso 1 1 calc R U .
H32C_5 H 0.3155 0.1773 0.1048 0.309 Uiso 1 1 calc R U .
O1_5 O 0.3245(11) 0.1558(10) 0.2173(8) 0.252(16) Uiso 1 1 d D U .
N5_5 N 0.2729(12) 0.1309(10) 0.2052(8) 0.222(14) Uiso 1 1 d D U .
C51_5 C 0.2539(12) 0.0884(12) 0.2062(8) 0.33(3) Uiso 1 1 d D U .
C52_5 C 0.280(3) 0.0555(18) 0.2194(17) 0.39(4) Uiso 1 1 d D U .
H52A_5 H 0.2576 0.0239 0.2176 0.580 Uiso 1 1 calc R U .
H52B_5 H 0.3067 0.0518 0.2066 0.580 Uiso 1 1 calc R U .
H52C_5 H 0.2921 0.0697 0.2424 0.580 Uiso 1 1 calc R U .
C1_5 C 0.3996(8) 0.2099(6) 0.2078(6) 0.133(12) Uiso 1 1 d D U .
C2_5 C 0.4292(8) 0.2238(8) 0.1832(6) 0.121(11) Uiso 1 1 d D U .
H2_5 H 0.4141 0.2265 0.1633 0.145 Uiso 1 1 calc R U .
C6_5 C 0.4806(8) 0.2338(10) 0.1870(5) 0.107(10) Uiso 1 1 d D U .
C14_5 C 0.5078(8) 0.2478(10) 0.1602(5) 0.114(10) Uiso 1 1 d D U .
C15_5 C 0.4865(10) 0.2347(11) 0.1265(6) 0.131(12) Uiso 1 1 d D U .
H15_5 H 0.4553 0.2138 0.1209 0.157 Uiso 1 1 calc R U .
C16_5 C 0.5119(10) 0.2529(10) 0.1019(6) 0.121(11) Uiso 1 1 d D U .
H16_5 H 0.4973 0.2429 0.0799 0.146 Uiso 1 1 calc R U .
N2_5 N 0.5576(8) 0.2850(8) 0.1084(5) 0.108(8) Uiso 1 1 d D U .
C12_5 C 0.5771(8) 0.2967(8) 0.1407(6) 0.092(9) Uiso 1 1 d D U .
H12_5 H 0.6085 0.3175 0.1460 0.110 Uiso 1 1 calc R U .
C13_5 C 0.5538(8) 0.2802(8) 0.1666(6) 0.121(11) Uiso 1 1 d D U .
H13_5 H 0.5692 0.2909 0.1884 0.145 Uiso 1 1 calc R U .
C5_5 C 0.5036(8) 0.2316(10) 0.2171(5) 0.108(10) Uiso 1 1 d D U .
H5_5 H 0.5375 0.2411 0.2212 0.130 Uiso 1 1 calc R U .
C4_5 C 0.4741(8) 0.2145(10) 0.2417(5) 0.119(11) Uiso 1 1 d D U .
C3_5 C 0.4229(8) 0.2041(11) 0.2365(6) 0.127(12) Uiso 1 1 d D U .
H3_5 H 0.4042 0.1930 0.2527 0.153 Uiso 1 1 calc R U .
C9_5 C 0.4982(9) 0.2105(10) 0.2744(6) 0.118(11) Uiso 1 1 d D U .
C8_5 C 0.5435(9) 0.2455(9) 0.2894(6) 0.126(12) Uiso 1 1 d D U .
H8_5 H 0.5597 0.2702 0.2794 0.151 Uiso 1 1 calc R U .
C7_5 C 0.5606(9) 0.2392(9) 0.3199(6) 0.122(11) Uiso 1 1 d D U .
H7_5 H 0.5900 0.2610 0.3300 0.147 Uiso 1 1 calc R U .
N1_5 N 0.5396(8) 0.2050(8) 0.3371(5) 0.095(7) Uiso 1 1 d D U .
C11_5 C 0.4974(10) 0.1737(10) 0.3219(7) 0.132(12) Uiso 1 1 d D U .
H11_5 H 0.4821 0.1495 0.3325 0.158 Uiso 1 1 calc R U .
C10_5 C 0.4749(9) 0.1751(9) 0.2916(6) 0.112(10) Uiso 1 1 d D U .
H10_5 H 0.4451 0.1531 0.2827 0.135 Uiso 1 1 calc R U .
C42_6 C 0.2847(14) 0.5068(19) 0.4528(12) 0.27(3) Uiso 1 1 d D U .
H42A_6 H 0.2623 0.5271 0.4558 0.407 Uiso 1 1 calc R U .
H42B_6 H 0.2675 0.4743 0.4407 0.407 Uiso 1 1 calc R U .
H42C_6 H 0.2986 0.5053 0.4742 0.407 Uiso 1 1 calc R U .
C41_6 C 0.3247(12) 0.5280(9) 0.4334(8) 0.24(2) Uiso 1 1 d D U .
N4_6 N 0.3596(9) 0.5093(10) 0.4255(7) 0.167(11) Uiso 1 1 d D U .
O2_6 O 0.3559(9) 0.4608(10) 0.4302(9) 0.260(16) Uiso 1 1 d D U .
B_6 B 0.4018(9) 0.4494(10) 0.4323(6) 0.203(18) Uiso 1 1 d D U .
O3_6 O 0.4189(13) 0.4450(11) 0.3990(6) 0.260(16) Uiso 1 1 d D U .
N3_6 N 0.4191(11) 0.4840(10) 0.3828(7) 0.192(12) Uiso 1 1 d D U .
C31_6 C 0.4169(12) 0.4752(12) 0.3512(8) 0.26(2) Uiso 1 1 d D U .
C32_6 C 0.416(2) 0.4251(17) 0.3314(11) 0.30(3) Uiso 1 1 d D U .
H32A_6 H 0.4146 0.4250 0.3080 0.448 Uiso 1 1 calc R U .
H32B_6 H 0.4457 0.4169 0.3380 0.448 Uiso 1 1 calc R U .
H32C_6 H 0.3885 0.4014 0.3356 0.448 Uiso 1 1 calc R U .
O1_6 O 0.4370(10) 0.4914(9) 0.4554(7) 0.212(13) Uiso 1 1 d D U .
N5_6 N 0.4531(9) 0.5363(10) 0.4427(6) 0.157(11) Uiso 1 1 d D U .
C51_6 C 0.4870(10) 0.5698(8) 0.4585(7) 0.151(14) Uiso 1 1 d D U .
C52_6 C 0.5181(14) 0.5650(17) 0.4876(9) 0.23(2) Uiso 1 1 d D U .
H52A_6 H 0.5424 0.5955 0.4962 0.341 Uiso 1 1 calc R U .
H52B_6 H 0.4980 0.5571 0.5048 0.341 Uiso 1 1 calc R U .
H52C_6 H 0.5340 0.5394 0.4804 0.341 Uiso 1 1 calc R U .
C1_6 C 0.3988(7) 0.4036(7) 0.4442(5) 0.128(11) Uiso 1 1 d D U .
C2_6 C 0.3674(8) 0.3883(8) 0.4673(5) 0.114(11) Uiso 1 1 d D U .
H2_6 H 0.3470 0.4076 0.4758 0.137 Uiso 1 1 calc R U .
C6_6 C 0.3656(8) 0.3447(8) 0.4784(6) 0.098(9) Uiso 1 1 d D U .
C14_6 C 0.3330(9) 0.3305(8) 0.5026(6) 0.105(10) Uiso 1 1 d D U .
C15_6 C 0.3165(10) 0.3650(8) 0.5255(6) 0.109(10) Uiso 1 1 d D U .
H15_6 H 0.3279 0.3983 0.5261 0.131 Uiso 1 1 calc R U .
C16_6 C 0.2834(9) 0.3495(8) 0.5473(6) 0.093(9) Uiso 1 1 d D U .
H16_6 H 0.2738 0.3734 0.5624 0.112 Uiso 1 1 calc R U .
N2_6 N 0.2640(7) 0.3019(8) 0.5480(5) 0.094(7) Uiso 1 1 d D U .
C12_6 C 0.2809(8) 0.2696(8) 0.5263(6) 0.108(10) Uiso 1 1 d D U .
H12_6 H 0.2695 0.2365 0.5263 0.129 Uiso 1 1 calc R U .
C13_6 C 0.3141(8) 0.2820(8) 0.5039(6) 0.110(10) Uiso 1 1 d D U .
H13_6 H 0.3238 0.2574 0.4896 0.132 Uiso 1 1 calc R U .
C5_6 C 0.3944(9) 0.3149(9) 0.4646(7) 0.119(11) Uiso 1 1 d D U .
H5_6 H 0.3936 0.2858 0.4712 0.143 Uiso 1 1 calc R U .
C4_6 C 0.4260(9) 0.3294(8) 0.4398(7) 0.122(11) Uiso 1 1 d D U .
C3_6 C 0.4297(9) 0.3753(8) 0.4317(6) 0.098(9) Uiso 1 1 d D U .
H3_6 H 0.4530 0.3866 0.4181 0.117 Uiso 1 1 calc R U .
C9_6 C 0.4624(8) 0.3000(8) 0.4284(7) 0.107(10) Uiso 1 1 d D U .
C8_6 C 0.4486(8) 0.2477(8) 0.4233(6) 0.108(10) Uiso 1 1 d D U .
H8_6 H 0.4182 0.2311 0.4281 0.130 Uiso 1 1 calc R U .
C7_6 C 0.4817(8) 0.2231(8) 0.4112(5) 0.112(10) Uiso 1 1 d D U .
H7_6 H 0.4726 0.1891 0.4083 0.134 Uiso 1 1 calc R U .
N1_6 N 0.5267(7) 0.2431(7) 0.4030(5) 0.080(6) Uiso 1 1 d D U .
C11_6 C 0.5392(9) 0.2921(9) 0.4094(8) 0.120(11) Uiso 1 1 d D U .
H11_6 H 0.5707 0.3074 0.4058 0.144 Uiso 1 1 calc R U .
C10_6 C 0.5093(8) 0.3221(8) 0.4211(7) 0.113(10) Uiso 1 1 d D U .
H10_6 H 0.5201 0.3560 0.4241 0.136 Uiso 1 1 calc R U .
C42_7 C 0.1277(11) 0.4824(12) 0.4565(7) 0.135(13) Uiso 1 1 d D U .
H42A_7 H 0.1451 0.5149 0.4682 0.203 Uiso 1 1 calc R U .
H42B_7 H 0.1063 0.4671 0.4709 0.203 Uiso 1 1 calc R U .
H42C_7 H 0.1505 0.4634 0.4499 0.203 Uiso 1 1 calc R U .
C41_7 C 0.0978(10) 0.4850(8) 0.4257(7) 0.168(15) Uiso 1 1 d D U .
N4_7 N 0.0715(9) 0.4467(9) 0.4060(6) 0.138(10) Uiso 1 1 d D U .
O2_7 O 0.0719(9) 0.4006(8) 0.4126(6) 0.181(11) Uiso 1 1 d D U .
B_7 B 0.0321(9) 0.3604(10) 0.3968(6) 0.146(14) Uiso 1 1 d D U .
O3_7 O -0.0142(9) 0.3736(11) 0.4004(7) 0.222(14) Uiso 1 1 d D U .
N3_7 N -0.0196(9) 0.4108(11) 0.3833(8) 0.199(13) Uiso 1 1 d D U .
C31_7 C -0.0617(13) 0.4131(11) 0.3741(7) 0.23(2) Uiso 1 1 d D U .
C32_7 C -0.1078(12) 0.3791(19) 0.3801(13) 0.27(3) Uiso 1 1 d D U .
H32A_7 H -0.1355 0.3877 0.3710 0.408 Uiso 1 1 calc R U .
H32B_7 H -0.1086 0.3460 0.3695 0.408 Uiso 1 1 calc R U .
H32C_7 H -0.1090 0.3818 0.4037 0.408 Uiso 1 1 calc R U .
O1_7 O 0.0366(10) 0.3505(9) 0.3604(6) 0.190(12) Uiso 1 1 d D U .
N5_7 N 0.0489(11) 0.3928(10) 0.3448(6) 0.170(11) Uiso 1 1 d D U .
C51_7 C 0.0648(11) 0.3877(11) 0.3173(7) 0.200(18) Uiso 1 1 d D U .
C52_7 C 0.0771(17) 0.3423(16) 0.2985(11) 0.25(3) Uiso 1 1 d D U .
H52A_7 H 0.0888 0.3477 0.2777 0.372 Uiso 1 1 calc R U .
H52B_7 H 0.1020 0.3349 0.3118 0.372 Uiso 1 1 calc R U .
H52C_7 H 0.0484 0.3152 0.2941 0.372 Uiso 1 1 calc R U .
C1_7 C 0.0329(7) 0.3146(7) 0.4076(5) 0.116(10) Uiso 1 1 d D U .
C2_7 C 0.0042(8) 0.2683(8) 0.3907(6) 0.126(12) Uiso 1 1 d D U .
H2_7 H -0.0162 0.2662 0.3717 0.151 Uiso 1 1 calc R U .
C6_7 C 0.0046(9) 0.2249(7) 0.4012(6) 0.104(9) Uiso 1 1 d D U .
C14_7 C -0.0244(8) 0.1783(7) 0.3815(6) 0.105(10) Uiso 1 1 d D U .
C15_7 C -0.0726(9) 0.1711(9) 0.3671(7) 0.117(11) Uiso 1 1 d D U .
H15_7 H -0.0874 0.1969 0.3699 0.140 Uiso 1 1 calc R U .
C16_7 C -0.0974(9) 0.1246(9) 0.3487(7) 0.109(10) Uiso 1 1 d D U .
H16_7 H -0.1290 0.1204 0.3390 0.131 Uiso 1 1 calc R U .
N2_7 N -0.0787(8) 0.0846(7) 0.3438(5) 0.095(7) Uiso 1 1 d D U .
C12_7 C -0.0331(9) 0.0927(9) 0.3584(6) 0.119(11) Uiso 1 1 d D U .
H12_7 H -0.0190 0.0664 0.3559 0.143 Uiso 1 1 calc R U .
C13_7 C -0.0060(9) 0.1376(8) 0.3770(6) 0.130(12) Uiso 1 1 d D U .
H13_7 H 0.0253 0.1405 0.3867 0.156 Uiso 1 1 calc R U .
C5_7 C 0.0359(10) 0.2274(8) 0.4288(6) 0.120(11) Uiso 1 1 d D U .
H5_7 H 0.0377 0.1990 0.4356 0.144 Uiso 1 1 calc R U .
C4_7 C 0.0656(9) 0.2743(8) 0.4467(6) 0.116(10) Uiso 1 1 d D U .
C3_7 C 0.0628(11) 0.3174(9) 0.4362(7) 0.139(13) Uiso 1 1 d D U .
H3_7 H 0.0811 0.3479 0.4485 0.166 Uiso 1 1 calc R U .
C9_7 C 0.0997(9) 0.2786(9) 0.4775(6) 0.105(9) Uiso 1 1 d D U .
C8_7 C 0.1190(9) 0.2377(9) 0.4798(6) 0.129(12) Uiso 1 1 d D U .
H8_7 H 0.1112 0.2092 0.4629 0.154 Uiso 1 1 calc R U .
C7_7 C 0.1494(8) 0.2427(9) 0.5081(6) 0.127(12) Uiso 1 1 d D U .
H7_7 H 0.1622 0.2164 0.5098 0.152 Uiso 1 1 calc R U .
N1_7 N 0.1624(7) 0.2828(8) 0.5338(5) 0.091(7) Uiso 1 1 d D U .
C11_7 C 0.1437(10) 0.3198(9) 0.5304(6) 0.106(10) Uiso 1 1 d D U .
H11_7 H 0.1529 0.3482 0.5474 0.128 Uiso 1 1 calc R U .
C10_7 C 0.1119(10) 0.3199(9) 0.5040(6) 0.113(10) Uiso 1 1 d D U .
H10_7 H 0.0989 0.3465 0.5038 0.136 Uiso 1 1 calc R U .
C42_8 C 0.1715(19) 0.2584(16) 0.2600(11) 0.28(3) Uiso 1 1 d D U .
H42A_8 H 0.1908 0.2876 0.2753 0.418 Uiso 1 1 calc R U .
H42B_8 H 0.1496 0.2672 0.2452 0.418 Uiso 1 1 calc R U .
H42C_8 H 0.1530 0.2368 0.2724 0.418 Uiso 1 1 calc R U .
C41_8 C 0.2046(10) 0.2331(11) 0.2399(8) 0.24(2) Uiso 1 1 d D U .
N4_8 N 0.1888(9) 0.1937(10) 0.2179(6) 0.157(11) Uiso 1 1 d D U .
O2_8 O 0.1374(9) 0.1740(9) 0.2114(6) 0.184(11) Uiso 1 1 d D U .
B_8 B 0.1192(10) 0.1398(9) 0.1810(6) 0.176(16) Uiso 1 1 d D U .
O3_8 O 0.1402(9) 0.1570(10) 0.1527(6) 0.183(11) Uiso 1 1 d D U .
N3_8 N 0.1921(9) 0.1698(10) 0.1539(6) 0.147(10) Uiso 1 1 d D U .
C31_8 C 0.2100(9) 0.1789(10) 0.1277(8) 0.172(15) Uiso 1 1 d D U .
C32_8 C 0.1783(15) 0.1766(15) 0.0969(7) 0.185(19) Uiso 1 1 d D U .
H32A_8 H 0.1984 0.1845 0.0797 0.278 Uiso 1 1 calc R U .
H32B_8 H 0.1572 0.1440 0.0893 0.278 Uiso 1 1 calc R U .
H32C_8 H 0.1588 0.1996 0.1019 0.278 Uiso 1 1 calc R U .
O1_8 O 0.1363(11) 0.0947(9) 0.1806(8) 0.233(14) Uiso 1 1 d D U .
N5_8 N 0.1894(12) 0.1038(11) 0.1907(9) 0.264(15) Uiso 1 1 d D U .
C51_8 C 0.2035(12) 0.0682(14) 0.1960(10) 0.37(3) Uiso 1 1 d D U .
C52_8 C 0.168(3) 0.0192(14) 0.194(2) 0.52(6) Uiso 1 1 d D U .
H52A_8 H 0.1849 -0.0038 0.1985 0.787 Uiso 1 1 calc R U .
H52B_8 H 0.1442 0.0227 0.2093 0.787 Uiso 1 1 calc R U .
H52C_8 H 0.1511 0.0074 0.1713 0.787 Uiso 1 1 calc R U .
C1_8 C 0.0650(7) 0.1229(6) 0.1756(6) 0.126(11) Uiso 1 1 d D U .
C2_8 C 0.0376(8) 0.1217(8) 0.1461(6) 0.122(11) Uiso 1 1 d D U .
H2_8 H 0.0537 0.1334 0.1291 0.146 Uiso 1 1 calc R U .
C6_8 C -0.0137(8) 0.1034(11) 0.1411(6) 0.132(12) Uiso 1 1 d D U .
C14_8 C -0.0415(9) 0.1025(11) 0.1105(6) 0.122(11) Uiso 1 1 d D U .
C15_8 C -0.0194(10) 0.1035(12) 0.0806(6) 0.142(13) Uiso 1 1 d D U .
H15_8 H 0.0131 0.1028 0.0801 0.170 Uiso 1 1 calc R U .
C16_8 C -0.0461(10) 0.1055(12) 0.0517(6) 0.135(12) Uiso 1 1 d D U .
H16_8 H -0.0320 0.1022 0.0316 0.162 Uiso 1 1 calc R U .
N2_8 N -0.0920(8) 0.1121(8) 0.0517(5) 0.101(8) Uiso 1 1 d D U .
C12_8 C -0.1116(9) 0.1132(8) 0.0809(7) 0.162(15) Uiso 1 1 d D U .
H12_8 H -0.1434 0.1166 0.0813 0.194 Uiso 1 1 calc R U .
C13_8 C -0.0882(9) 0.1096(9) 0.1106(6) 0.116(11) Uiso 1 1 d D U .
H13_8 H -0.1035 0.1120 0.1302 0.140 Uiso 1 1 calc R U .
C5_8 C -0.0385(9) 0.0907(10) 0.1675(6) 0.119(11) Uiso 1 1 d D U .
H5_8 H -0.0725 0.0821 0.1657 0.143 Uiso 1 1 calc R U .
C4_8 C -0.0110(8) 0.0911(11) 0.1976(6) 0.132(12) Uiso 1 1 d D U .
C3_8 C 0.0404(8) 0.1094(11) 0.2019(6) 0.133(12) Uiso 1 1 d D U .
H3_8 H 0.0578 0.1123 0.2224 0.159 Uiso 1 1 calc R U .
C9_8 C -0.0362(9) 0.0727(10) 0.2257(6) 0.120(11) Uiso 1 1 d D U .
C8_8 C -0.0842(9) 0.0783(9) 0.2313(6) 0.125(11) Uiso 1 1 d D U .
H8_8 H -0.1007 0.0933 0.2182 0.149 Uiso 1 1 calc R U .
C7_8 C -0.1043(8) 0.0601(8) 0.2572(6) 0.112(10) Uiso 1 1 d D U .
H7_8 H -0.1357 0.0629 0.2607 0.134 Uiso 1 1 calc R U .
N1_8 N -0.0835(8) 0.0383(8) 0.2785(5) 0.101(8) Uiso 1 1 d D U .
C11_8 C -0.0367(10) 0.0395(11) 0.2740(7) 0.131(12) Uiso 1 1 d D U .
H11_8 H -0.0187 0.0320 0.2908 0.157 Uiso 1 1 calc R U .
C10_8 C -0.0125(9) 0.0507(11) 0.2471(7) 0.125(11) Uiso 1 1 d D U .
H10_8 H 0.0175 0.0441 0.2433 0.150 Uiso 1 1 calc R U .
C8_9 C 0.6401(9) 0.8556(8) 0.3009(6) 0.106(10) Uiso 1 1 d D U .
H8_9 H 0.6677 0.8516 0.2905 0.127 Uiso 1 1 calc R U .
C9_9 C 0.6377(10) 0.8503(9) 0.3338(6) 0.116(11) Uiso 1 1 d D U .
H9_9 H 0.6627 0.8421 0.3450 0.139 Uiso 1 1 calc R U .
C10_9 C 0.5979(11) 0.8573(11) 0.3492(7) 0.133(12) Uiso 1 1 d D U .
H10_9 H 0.5968 0.8547 0.3713 0.159 Uiso 1 1 calc R U .
C11_9 C 0.5573(11) 0.8688(12) 0.3328(7) 0.136(12) Uiso 1 1 d D U .
H11_9 H 0.5304 0.8742 0.3435 0.163 Uiso 1 1 calc R U .
C7_9 C 0.6022(9) 0.8670(9) 0.2828(5) 0.112(10) Uiso 1 1 d D U .
C12_9 C 0.5620(9) 0.8710(11) 0.2992(6) 0.119(11) Uiso 1 1 d D U .
H12_9 H 0.5356 0.8755 0.2870 0.143 Uiso 1 1 calc R U .
P1_9 P 0.6018(3) 0.8603(3) 0.2387(2) 0.115(3) Uani 1 1 d D U .
C6_9 C 0.5633(8) 0.8995(9) 0.2289(7) 0.121(10) Uiso 1 1 d D U .
C1_9 C 0.5153(9) 0.8782(10) 0.2141(7) 0.129(12) Uiso 1 1 d D U .
H1_9 H 0.5027 0.8446 0.2061 0.154 Uiso 1 1 calc R U .
C2_9 C 0.4877(11) 0.9129(13) 0.2126(8) 0.170(16) Uiso 1 1 d D U .
H2_9 H 0.4558 0.9008 0.2023 0.205 Uiso 1 1 calc R U .
C3_9 C 0.5037(14) 0.9619(13) 0.2247(9) 0.201(18) Uiso 1 1 d D U .
H3_9 H 0.4829 0.9818 0.2222 0.241 Uiso 1 1 calc R U .
C4_9 C 0.5497(14) 0.9827(11) 0.2406(11) 0.23(2) Uiso 1 1 d D U .
H4_9 H 0.5608 1.0162 0.2501 0.272 Uiso 1 1 calc R U .
C5_9 C 0.5806(12) 0.9490(10) 0.2416(10) 0.183(17) Uiso 1 1 d D U .
H5_9 H 0.6129 0.9616 0.2512 0.219 Uiso 1 1 calc R U .
C01_9 C 0.6623(7) 0.8951(10) 0.2332(6) 0.118(10) Uiso 1 1 d D U .
H01A_9 H 0.6680 0.9286 0.2459 0.141 Uiso 1 1 calc R U .
H01B_9 H 0.6866 0.8809 0.2419 0.141 Uiso 1 1 calc R U .
C02_9 C 0.6680(11) 0.8952(8) 0.1959(6) 0.134(12) Uiso 1 1 d D U .
H02A_9 H 0.6410 0.9055 0.1869 0.161 Uiso 1 1 calc R U .
H02B_9 H 0.6978 0.9197 0.1948 0.161 Uiso 1 1 calc R U .
C03_9 C 0.6697(7) 0.8485(8) 0.1745(6) 0.099(9) Uiso 1 1 d D U .
H03A_9 H 0.6935 0.8357 0.1852 0.119 Uiso 1 1 calc R U .
H03B_9 H 0.6813 0.8547 0.1535 0.119 Uiso 1 1 calc R U .
P2_9 P 0.6107(4) 0.8003(4) 0.1648(3) 0.127(4) Uani 1 1 d D U .
C19_9 C 0.6269(10) 0.7485(8) 0.1397(7) 0.140(11) Uiso 1 1 d D U .
C20_9 C 0.5966(12) 0.7214(12) 0.1132(7) 0.23(2) Uiso 1 1 d D U .
H20_9 H 0.5726 0.7347 0.1054 0.270 Uiso 1 1 calc R U .
C21_9 C 0.5977(14) 0.6730(12) 0.0953(9) 0.22(2) Uiso 1 1 d D U .
H21_9 H 0.5752 0.6549 0.0771 0.269 Uiso 1 1 calc R U .
C22_9 C 0.6330(16) 0.6568(12) 0.1067(10) 0.22(2) Uiso 1 1 d D U .
H22_9 H 0.6367 0.6266 0.0955 0.268 Uiso 1 1 calc R U .
C23_9 C 0.6647(13) 0.6819(12) 0.1344(10) 0.166(15) Uiso 1 1 d D U .
H23_9 H 0.6888 0.6682 0.1416 0.199 Uiso 1 1 calc R U .
C24_9 C 0.6619(11) 0.7282(11) 0.1524(8) 0.147(13) Uiso 1 1 d D U .
H24_9 H 0.6823 0.7446 0.1719 0.176 Uiso 1 1 calc R U .
C13_9 C 0.5749(10) 0.8210(10) 0.1341(6) 0.154(12) Uiso 1 1 d D U .
C14_9 C 0.5287(10) 0.8195(11) 0.1402(8) 0.172(16) Uiso 1 1 d D U .
H14_9 H 0.5157 0.8069 0.1579 0.207 Uiso 1 1 calc R U .
C15_9 C 0.4988(13) 0.8381(14) 0.1181(10) 0.23(2) Uiso 1 1 d D U .
H15_9 H 0.4664 0.8379 0.1208 0.271 Uiso 1 1 calc R U .
C16_9 C 0.5232(17) 0.8558(15) 0.0931(10) 0.27(2) Uiso 1 1 d D U .
H16_9 H 0.5067 0.8691 0.0787 0.323 Uiso 1 1 calc R U .
C17_9 C 0.5693(18) 0.8549(16) 0.0887(10) 0.29(2) Uiso 1 1 d D U .
H17_9 H 0.5825 0.8663 0.0707 0.349 Uiso 1 1 calc R U .
C18_9 C 0.5990(14) 0.8382(15) 0.1089(9) 0.26(2) Uiso 1 1 d D U .
H18_9 H 0.6313 0.8386 0.1058 0.309 Uiso 1 1 calc R U .
C8_10 C 0.6766(10) 0.4383(10) 0.0685(7) 0.149(14) Uiso 1 1 d D U .
H8_10 H 0.6988 0.4232 0.0764 0.179 Uiso 1 1 calc R U .
C9_10 C 0.6831(12) 0.4883(11) 0.0815(8) 0.158(14) Uiso 1 1 d D U .
H9_10 H 0.7080 0.5061 0.0984 0.189 Uiso 1 1 calc R U .
C10_10 C 0.6512(14) 0.5097(11) 0.0682(9) 0.167(15) Uiso 1 1 d D U .
H10_10 H 0.6566 0.5436 0.0751 0.201 Uiso 1 1 calc R U .
C11_10 C 0.6095(14) 0.4832(12) 0.0442(10) 0.203(18) Uiso 1 1 d D U .
H11_10 H 0.5872 0.4982 0.0363 0.244 Uiso 1 1 calc R U .
C7_10 C 0.6384(9) 0.4096(7) 0.0442(7) 0.127(11) Uiso 1 1 d D U .
C12_10 C 0.6057(12) 0.4325(11) 0.0336(9) 0.187(17) Uiso 1 1 d D U .
H12_10 H 0.5791 0.4135 0.0185 0.225 Uiso 1 1 calc R U .
P1_10 P 0.6303(3) 0.3452(4) 0.0333(2) 0.119(3) Uani 1 1 d D U .
C6_10 C 0.5950(8) 0.3263(9) -0.0077(5) 0.111(9) Uiso 1 1 d D U .
C1_10 C 0.5466(9) 0.2993(10) -0.0106(7) 0.117(11) Uiso 1 1 d D U .
H1_10 H 0.5309 0.2922 0.0078 0.141 Uiso 1 1 calc R U .
C2_10 C 0.5228(10) 0.2836(10) -0.0438(8) 0.163(15) Uiso 1 1 d D U .
H2_10 H 0.4901 0.2659 -0.0469 0.196 Uiso 1 1 calc R U .
C3_10 C 0.5446(12) 0.2926(11) -0.0710(7) 0.154(14) Uiso 1 1 d D U .
H3_10 H 0.5274 0.2793 -0.0921 0.185 Uiso 1 1 calc R U .
C4_10 C 0.5913(11) 0.3209(12) -0.0684(6) 0.140(13) Uiso 1 1 d D U .
H4_10 H 0.6048 0.3314 -0.0866 0.168 Uiso 1 1 calc R U .
C5_10 C 0.6191(9) 0.3337(11) -0.0355(6) 0.117(11) Uiso 1 1 d D U .
H5_10 H 0.6528 0.3468 -0.0332 0.141 Uiso 1 1 calc R U .
C01_10 C 0.6904(7) 0.3365(8) 0.0266(7) 0.105(9) Uiso 1 1 d D U .
H01A_10 H 0.7022 0.3517 0.0085 0.127 Uiso 1 1 calc R U .
H01B_10 H 0.7125 0.3534 0.0467 0.127 Uiso 1 1 calc R U .
C02_10 C 0.6920(11) 0.2824(9) 0.0180(7) 0.150(14) Uiso 1 1 d D U .
H02A_10 H 0.6658 0.2643 0.0004 0.180 Uiso 1 1 calc R U .
H02B_10 H 0.7227 0.2806 0.0091 0.180 Uiso 1 1 calc R U .
C03_10 C 0.6870(8) 0.2583(11) 0.0466(7) 0.152(12) Uiso 1 1 d D U .
H03A_10 H 0.7103 0.2787 0.0652 0.183 Uiso 1 1 calc R U .
H03B_10 H 0.6954 0.2272 0.0403 0.183 Uiso 1 1 calc R U .
P2_10 P 0.6253(4) 0.2468(4) 0.0607(2) 0.122(3) Uani 1 1 d D U .
C19_10 C 0.6345(9) 0.2248(9) 0.0979(5) 0.127(11) Uiso 1 1 d D U .
C20_10 C 0.6038(10) 0.1866(10) 0.1040(7) 0.163(15) Uiso 1 1 d D U .
H20_10 H 0.5780 0.1697 0.0876 0.195 Uiso 1 1 calc R U .
C21_10 C 0.6067(12) 0.1683(12) 0.1344(8) 0.171(16) Uiso 1 1 d D U .
H21_10 H 0.5850 0.1402 0.1377 0.205 Uiso 1 1 calc R U .
C22_10 C 0.6429(13) 0.1955(13) 0.1564(8) 0.160(15) Uiso 1 1 d D U .
H22_10 H 0.6449 0.1875 0.1772 0.191 Uiso 1 1 calc R U .
C23_10 C 0.6779(13) 0.2345(13) 0.1517(8) 0.181(16) Uiso 1 1 d D U .
H23_10 H 0.7040 0.2502 0.1681 0.217 Uiso 1 1 calc R U .
C24_10 C 0.6744(11) 0.2510(12) 0.1216(7) 0.171(16) Uiso 1 1 d D U .
H24_10 H 0.6974 0.2780 0.1179 0.206 Uiso 1 1 calc R U .
C13_10 C 0.5872(9) 0.1924(9) 0.0302(6) 0.146(12) Uiso 1 1 d D U .
C14_10 C 0.5429(10) 0.1968(11) 0.0198(7) 0.168(15) Uiso 1 1 d D U .
H14_10 H 0.5333 0.2255 0.0273 0.201 Uiso 1 1 calc R U .
C15_10 C 0.5106(12) 0.1543(13) -0.0040(8) 0.187(17) Uiso 1 1 d D U .
H15_10 H 0.4792 0.1543 -0.0118 0.224 Uiso 1 1 calc R U .
C16_10 C 0.5294(13) 0.1148(12) -0.0138(8) 0.167(15) Uiso 1 1 d D U .
H16_10 H 0.5112 0.0881 -0.0300 0.201 Uiso 1 1 calc R U .
C17_10 C 0.5729(14) 0.1134(12) -0.0009(9) 0.207(19) Uiso 1 1 d D U .
H17_10 H 0.5820 0.0841 -0.0070 0.248 Uiso 1 1 calc R U .
C18_10 C 0.6055(11) 0.1521(10) 0.0210(8) 0.157(15) Uiso 1 1 d D U .
H18_10 H 0.6366 0.1511 0.0287 0.188 Uiso 1 1 calc R U .
C8_11 C -0.1513(13) 0.1384(13) -0.1011(8) 0.27(2) Uiso 1 1 d D U .
H8_11 H -0.1835 0.1403 -0.1022 0.328 Uiso 1 1 calc R U .
C9_11 C -0.1296(16) 0.1316(15) -0.1309(8) 0.24(2) Uiso 1 1 d D U .
H9_11 H -0.1465 0.1291 -0.1515 0.285 Uiso 1 1 calc R U .
C10_11 C -0.0825(16) 0.1291(15) -0.1281(9) 0.207(19) Uiso 1 1 d D U .
H10_11 H -0.0673 0.1248 -0.1476 0.248 Uiso 1 1 calc R U .
C11_11 C -0.0541(13) 0.1326(16) -0.0970(10) 0.206(19) Uiso 1 1 d D U .
H11_11 H -0.0217 0.1311 -0.0959 0.247 Uiso 1 1 calc R U .
C7_11 C -0.1268(10) 0.1424(11) -0.0692(6) 0.150(12) Uiso 1 1 d D U .
C12_11 C -0.0797(11) 0.1384(15) -0.0688(8) 0.201(18) Uiso 1 1 d D U .
H12_11 H -0.0634 0.1397 -0.0483 0.241 Uiso 1 1 calc R U .
P1_11 P -0.1575(5) 0.1495(4) -0.0331(3) 0.161(5) Uani 1 1 d D U .
C6_11 C -0.1559(12) 0.2150(8) -0.0230(8) 0.177(13) Uiso 1 1 d D U .
C1_11 C -0.1219(13) 0.2479(11) -0.0362(9) 0.207(19) Uiso 1 1 d D U .
H1_11 H -0.1022 0.2384 -0.0523 0.249 Uiso 1 1 calc R U .
C2_11 C -0.1206(13) 0.2977(11) -0.0221(10) 0.22(2) Uiso 1 1 d D U .
H2_11 H -0.0980 0.3219 -0.0292 0.267 Uiso 1 1 calc R U .
C3_11 C -0.1499(16) 0.3125(12) 0.0009(10) 0.22(2) Uiso 1 1 d D U .
H3_11 H -0.1472 0.3460 0.0080 0.269 Uiso 1 1 calc R U .
C4_11 C -0.1829(15) 0.2807(13) 0.0140(10) 0.206(19) Uiso 1 1 d D U .
H4_11 H -0.2004 0.2908 0.0315 0.248 Uiso 1 1 calc R U .
C5_11 C -0.1884(13) 0.2291(11) -0.0017(10) 0.210(19) Uiso 1 1 d D U .
H5_11 H -0.2144 0.2053 0.0027 0.252 Uiso 1 1 calc R U .
C01_11 C -0.2214(8) 0.1200(9) -0.0463(9) 0.166(13) Uiso 1 1 d D U .
H01A_11 H -0.2406 0.1297 -0.0285 0.199 Uiso 1 1 calc R U .
H01B_11 H -0.2315 0.1313 -0.0656 0.199 Uiso 1 1 calc R U .
C02_11 C -0.2327(12) 0.0633(10) -0.0556(8) 0.186(17) Uiso 1 1 d D U .
H02A_11 H -0.2665 0.0504 -0.0653 0.224 Uiso 1 1 calc R U .
H02B_11 H -0.2124 0.0542 -0.0729 0.224 Uiso 1 1 calc R U .
C03_11 C -0.2252(9) 0.0392(12) -0.0284(8) 0.188(15) Uiso 1 1 d D U .
H03A_11 H -0.2391 0.0042 -0.0366 0.225 Uiso 1 1 calc R U .
H03B_11 H -0.2439 0.0501 -0.0105 0.225 Uiso 1 1 calc R U .
P2_11 P -0.1622(5) 0.0487(4) -0.0100(3) 0.162(5) Uani 1 1 d D U .
C19_11 C -0.1320(11) 0.0188(12) -0.0418(7) 0.196(15) Uiso 1 1 d D U .
C20_11 C -0.0840(11) 0.0323(13) -0.0411(9) 0.25(2) Uiso 1 1 d D U .
H20_11 H -0.0671 0.0593 -0.0245 0.299 Uiso 1 1 calc R U .
C21_11 C -0.0551(13) 0.0086(17) -0.0642(11) 0.26(2) Uiso 1 1 d D U .
H21_11 H -0.0212 0.0177 -0.0628 0.312 Uiso 1 1 calc R U .
C22_11 C -0.0831(17) -0.0275(16) -0.0875(10) 0.23(2) Uiso 1 1 d D U .
H22_11 H -0.0677 -0.0425 -0.1044 0.279 Uiso 1 1 calc R U .
C23_11 C -0.1326(17) -0.0451(14) -0.0890(9) 0.24(2) Uiso 1 1 d D U .
H23_11 H -0.1486 -0.0723 -0.1057 0.282 Uiso 1 1 calc R U .
C24_11 C -0.1601(13) -0.0225(14) -0.0657(9) 0.26(2) Uiso 1 1 d D U .
H24_11 H -0.1938 -0.0341 -0.0661 0.314 Uiso 1 1 calc R U .
C13_11 C -0.1675(10) 0.0141(10) 0.0237(6) 0.155(12) Uiso 1 1 d D U .
C14_11 C -0.1327(11) -0.0103(10) 0.0262(8) 0.167(15) Uiso 1 1 d D U .
H14_11 H -0.1098 -0.0110 0.0108 0.201 Uiso 1 1 calc R U .
C15_11 C -0.1319(14) -0.0354(12) 0.0537(9) 0.215(19) Uiso 1 1 d D U .
H15_11 H -0.1085 -0.0521 0.0572 0.258 Uiso 1 1 calc R U .
C16_11 C -0.1688(15) -0.0323(13) 0.0740(8) 0.180(16) Uiso 1 1 d D U .
H16_11 H -0.1722 -0.0497 0.0909 0.216 Uiso 1 1 calc R U .
C17_11 C -0.1999(14) -0.0053(14) 0.0702(8) 0.204(18) Uiso 1 1 d D U .
H17_11 H -0.2216 -0.0026 0.0863 0.245 Uiso 1 1 calc R U .
C18_11 C -0.2030(12) 0.0192(12) 0.0448(8) 0.182(16) Uiso 1 1 d D U .
H18_11 H -0.2260 0.0367 0.0423 0.219 Uiso 1 1 calc R U .
C8_12 C -0.1442(9) -0.1516(8) 0.2763(6) 0.108(10) Uiso 1 1 d D U .
H8_12 H -0.1782 -0.1614 0.2736 0.130 Uiso 1 1 calc R U .
C9_12 C -0.1189(11) -0.1878(9) 0.2724(7) 0.122(11) Uiso 1 1 d D U .
H9_12 H -0.1355 -0.2209 0.2674 0.146 Uiso 1 1 calc R U .
C10_12 C -0.0689(12) -0.1732(11) 0.2762(9) 0.170(15) Uiso 1 1 d D U .
H10_12 H -0.0515 -0.1969 0.2745 0.204 Uiso 1 1 calc R U .
C11_12 C -0.0423(10) -0.1217(12) 0.2829(9) 0.163(15) Uiso 1 1 d D U .
H11_12 H -0.0086 -0.1115 0.2826 0.196 Uiso 1 1 calc R U .
C7_12 C -0.1212(8) -0.1007(7) 0.2842(6) 0.095(8) Uiso 1 1 d D U .
C12_12 C -0.0710(8) -0.0885(10) 0.2899(8) 0.126(12) Uiso 1 1 d D U .
H12_12 H -0.0551 -0.0557 0.2990 0.152 Uiso 1 1 calc R U .
P1_12 P -0.1543(3) -0.0561(3) 0.2856(2) 0.103(3) Uani 1 1 d D U .
C6_12 C -0.1626(9) -0.0524(10) 0.2417(5) 0.117(10) Uiso 1 1 d D U .
C1_12 C -0.1267(10) -0.0624(11) 0.2209(7) 0.144(13) Uiso 1 1 d D U .
H1_12 H -0.1009 -0.0739 0.2278 0.173 Uiso 1 1 calc R U .
C2_12 C -0.1336(12) -0.0532(11) 0.1885(7) 0.195(17) Uiso 1 1 d D U .
H2_12 H -0.1111 -0.0595 0.1736 0.234 Uiso 1 1 calc R U .
C3_12 C -0.1706(13) -0.0361(11) 0.1779(7) 0.155(14) Uiso 1 1 d D U .
H3_12 H -0.1725 -0.0315 0.1561 0.186 Uiso 1 1 calc R U .
C4_12 C -0.2051(12) -0.0254(13) 0.1978(8) 0.160(15) Uiso 1 1 d D U .
H4_12 H -0.2298 -0.0124 0.1908 0.192 Uiso 1 1 calc R U .
C5_12 C -0.2008(10) -0.0359(12) 0.2312(7) 0.132(12) Uiso 1 1 d D U .
H5_12 H -0.2244 -0.0313 0.2455 0.159 Uiso 1 1 calc R U .
C01_12 C -0.2147(7) -0.0809(10) 0.2960(6) 0.100(9) Uiso 1 1 d D U .
H01A_12 H -0.2345 -0.0584 0.2940 0.120 Uiso 1 1 calc R U .
H01B_12 H -0.2296 -0.1117 0.2802 0.120 Uiso 1 1 calc R U .
C02_12 C -0.2142(12) -0.0898(9) 0.3321(6) 0.161(14) Uiso 1 1 d D U .
H02A_12 H -0.2449 -0.1124 0.3340 0.193 Uiso 1 1 calc R U .
H02B_12 H -0.1883 -0.1054 0.3358 0.193 Uiso 1 1 calc R U .
C03_12 C -0.2069(7) -0.0450(9) 0.3585(7) 0.125(11) Uiso 1 1 d D U .
H03A_12 H -0.2139 -0.0541 0.3795 0.150 Uiso 1 1 calc R U .
H03B_12 H -0.2302 -0.0272 0.3532 0.150 Uiso 1 1 calc R U .
P2_12 P -0.1453(3) -0.0041(3) 0.3638(2) 0.104(3) Uani 1 1 d D U .
C19_12 C -0.1056(9) -0.0286(9) 0.3866(6) 0.120(10) Uiso 1 1 d D U .
C20_12 C -0.0651(10) -0.0355(10) 0.3743(7) 0.167(15) Uiso 1 1 d D U .
H20_12 H -0.0575 -0.0255 0.3546 0.200 Uiso 1 1 calc R U .
C21_12 C -0.0317(11) -0.0578(12) 0.3896(10) 0.200(18) Uiso 1 1 d D U .
H21_12 H -0.0038 -0.0635 0.3803 0.240 Uiso 1 1 calc R U .
C22_12 C -0.0448(14) -0.0693(13) 0.4179(10) 0.195(18) Uiso 1 1 d D U .
H22_12 H -0.0230 -0.0804 0.4300 0.234 Uiso 1 1 calc R U .
C23_12 C -0.0875(14) -0.0663(13) 0.4310(9) 0.195(18) Uiso 1 1 d D U .
H23_12 H -0.0960 -0.0793 0.4494 0.234 Uiso 1 1 calc R U .
C24_12 C -0.1189(12) -0.0432(12) 0.4162(7) 0.177(16) Uiso 1 1 d D U .
H24_12 H -0.1468 -0.0379 0.4255 0.212 Uiso 1 1 calc R U .
C13_12 C -0.1492(9) 0.0534(8) 0.3924(6) 0.121(10) Uiso 1 1 d D U .
C14_12 C -0.1090(11) 0.0760(11) 0.4142(7) 0.182(17) Uiso 1 1 d D U .
H14_12 H -0.0823 0.0628 0.4151 0.218 Uiso 1 1 calc R U .
C15_12 C -0.1101(13) 0.1228(11) 0.4364(8) 0.181(16) Uiso 1 1 d D U .
H15_12 H -0.0841 0.1412 0.4522 0.217 Uiso 1 1 calc R U .
C16_12 C -0.1524(14) 0.1376(11) 0.4321(9) 0.170(16) Uiso 1 1 d D U .
H16_12 H -0.1550 0.1666 0.4459 0.204 Uiso 1 1 calc R U .
C17_12 C -0.1896(13) 0.1124(12) 0.4093(9) 0.171(16) Uiso 1 1 d D U .
H17_12 H -0.2163 0.1254 0.4076 0.205 Uiso 1 1 calc R U .
C18_12 C -0.1912(10) 0.0681(11) 0.3882(8) 0.148(14) Uiso 1 1 d D U .
H18_12 H -0.2179 0.0502 0.3728 0.178 Uiso 1 1 calc R U .
C8_13 C 0.5911(12) 0.1356(12) 0.4782(8) 0.25(2) Uiso 1 1 d D U .
H8_13 H 0.6222 0.1542 0.4875 0.296 Uiso 1 1 calc R U .
C9_13 C 0.5678(16) 0.0964(15) 0.4918(10) 0.29(2) Uiso 1 1 d D U .
H9_13 H 0.5832 0.0889 0.5099 0.353 Uiso 1 1 calc R U .
C10_13 C 0.5221(16) 0.0694(14) 0.4779(11) 0.24(2) Uiso 1 1 d D U .
H10_13 H 0.5063 0.0437 0.4872 0.282 Uiso 1 1 calc R U .
C11_13 C 0.4974(12) 0.0790(12) 0.4495(10) 0.175(16) Uiso 1 1 d D U .
H11_13 H 0.4670 0.0595 0.4392 0.210 Uiso 1 1 calc R U .
C7_13 C 0.5690(9) 0.1481(8) 0.4507(7) 0.135(11) Uiso 1 1 d D U .
C12_13 C 0.5226(10) 0.1202(11) 0.4385(8) 0.151(14) Uiso 1 1 d D U .
H12_13 H 0.5066 0.1295 0.4215 0.181 Uiso 1 1 calc R U .
P1_13 P 0.6011(4) 0.1958(4) 0.4334(3) 0.135(4) Uani 1 1 d D U .
C6_13 C 0.6006(11) 0.2515(8) 0.4648(7) 0.153(12) Uiso 1 1 d D U .
C1_13 C 0.5665(12) 0.2485(12) 0.4881(8) 0.222(19) Uiso 1 1 d D U .
H1_13 H 0.5435 0.2196 0.4887 0.266 Uiso 1 1 calc R U .
C2_13 C 0.5704(12) 0.2938(13) 0.5110(7) 0.184(17) Uiso 1 1 d D U .
H2_13 H 0.5495 0.2943 0.5278 0.221 Uiso 1 1 calc R U .
C3_13 C 0.6029(13) 0.3363(12) 0.5098(8) 0.169(15) Uiso 1 1 d D U .
H3_13 H 0.6034 0.3643 0.5260 0.203 Uiso 1 1 calc R U .
C4_13 C 0.6350(14) 0.3406(10) 0.4864(9) 0.180(16) Uiso 1 1 d D U .
H4_13 H 0.6569 0.3701 0.4858 0.217 Uiso 1 1 calc R U .
C5_13 C 0.6320(12) 0.2945(10) 0.4621(8) 0.160(15) Uiso 1 1 d D U .
H5_13 H 0.6518 0.2946 0.4447 0.192 Uiso 1 1 calc R U .
C01_13 C 0.6648(7) 0.1957(11) 0.4358(7) 0.152(12) Uiso 1 1 d D U .
H01A_13 H 0.6835 0.2264 0.4315 0.183 Uiso 1 1 calc R U .
H01B_13 H 0.6752 0.1949 0.4585 0.183 Uiso 1 1 calc R U .
C02_13 C 0.6778(12) 0.1531(12) 0.4116(6) 0.167(15) Uiso 1 1 d D U .
H02A_13 H 0.7105 0.1520 0.4190 0.201 Uiso 1 1 calc R U .
H02B_13 H 0.6554 0.1225 0.4133 0.201 Uiso 1 1 calc R U .
C03_13 C 0.6762(7) 0.1558(11) 0.3763(6) 0.126(11) Uiso 1 1 d D U .
H03A_13 H 0.6881 0.1293 0.3638 0.151 Uiso 1 1 calc R U .
H03B_13 H 0.6983 0.1865 0.3745 0.151 Uiso 1 1 calc R U .
P2_13 P 0.6145(3) 0.1518(3) 0.3568(2) 0.113(3) Uani 1 1 d D U .
C19_13 C 0.5843(9) 0.0880(7) 0.3496(6) 0.128(11) Uiso 1 1 d D U .
C20_13 C 0.5371(10) 0.0724(10) 0.3522(7) 0.151(14) Uiso 1 1 d D U .
H20_13 H 0.5209 0.0961 0.3604 0.182 Uiso 1 1 calc R U .
C21_13 C 0.5084(12) 0.0218(12) 0.3434(9) 0.202(18) Uiso 1 1 d D U .
H21_13 H 0.4751 0.0124 0.3453 0.242 Uiso 1 1 calc R U .
C22_13 C 0.5341(13) -0.0096(11) 0.3323(8) 0.148(14) Uiso 1 1 d D U .
H22_13 H 0.5182 -0.0429 0.3272 0.178 Uiso 1 1 calc R U .
C23_13 C 0.5827(13) 0.0040(10) 0.3279(9) 0.165(15) Uiso 1 1 d D U .
H23_13 H 0.5979 -0.0199 0.3183 0.198 Uiso 1 1 calc R U .
C24_13 C 0.6104(11) 0.0538(10) 0.3378(8) 0.145(13) Uiso 1 1 d D U .
H24_13 H 0.6439 0.0631 0.3364 0.174 Uiso 1 1 calc R U .
C13_13 C 0.6263(9) 0.1642(9) 0.3149(5) 0.123(10) Uiso 1 1 d D U .
C14_13 C 0.5955(10) 0.1349(10) 0.2890(7) 0.133(12) Uiso 1 1 d D U .
H14_13 H 0.5702 0.1091 0.2918 0.160 Uiso 1 1 calc R U .
C15_13 C 0.6034(13) 0.1452(13) 0.2557(7) 0.168(15) Uiso 1 1 d D U .
H15_13 H 0.5835 0.1266 0.2364 0.202 Uiso 1 1 calc R U .
C16_13 C 0.6420(14) 0.1840(14) 0.2552(8) 0.201(18) Uiso 1 1 d D U .
H16_13 H 0.6492 0.1913 0.2347 0.242 Uiso 1 1 calc R U .
C17_13 C 0.6696(14) 0.2117(13) 0.2827(9) 0.209(19) Uiso 1 1 d D U .
H17_13 H 0.6939 0.2387 0.2804 0.251 Uiso 1 1 calc R U .
C18_13 C 0.6649(11) 0.2034(11) 0.3144(8) 0.153(14) Uiso 1 1 d D U .
H18_13 H 0.6856 0.2222 0.3333 0.184 Uiso 1 1 calc R U .
C8_14 C 0.2871(9) 0.3408(10) 0.6835(6) 0.140(13) Uiso 1 1 d D U .
H8_14 H 0.2892 0.3124 0.6902 0.168 Uiso 1 1 calc R U .
C9_14 C 0.2982(11) 0.3852(12) 0.7071(7) 0.167(15) Uiso 1 1 d D U .
H9_14 H 0.3084 0.3869 0.7293 0.201 Uiso 1 1 calc R U .
C10_14 C 0.2939(12) 0.4258(11) 0.6971(8) 0.138(13) Uiso 1 1 d D U .
H10_14 H 0.2991 0.4548 0.7134 0.165 Uiso 1 1 calc R U .
C11_14 C 0.2816(13) 0.4273(10) 0.6628(8) 0.153(14) Uiso 1 1 d D U .
H11_14 H 0.2805 0.4559 0.6560 0.184 Uiso 1 1 calc R U .
C7_14 C 0.2727(9) 0.3382(7) 0.6494(6) 0.111(9) Uiso 1 1 d D U .
C12_14 C 0.2717(11) 0.3814(9) 0.6407(7) 0.120(11) Uiso 1 1 d D U .
H12_14 H 0.2637 0.3800 0.6182 0.144 Uiso 1 1 calc R U .
P1_14 P 0.2574(3) 0.2819(4) 0.6198(2) 0.113(3) Uani 1 1 d D U .
C6_14 C 0.3170(7) 0.2741(9) 0.6078(7) 0.119(10) Uiso 1 1 d D U .
C1_14 C 0.3596(9) 0.3109(10) 0.6197(8) 0.162(15) Uiso 1 1 d D U .
H1_14 H 0.3594 0.3420 0.6316 0.194 Uiso 1 1 calc R U .
C2_14 C 0.4035(10) 0.2973(13) 0.6122(8) 0.162(15) Uiso 1 1 d D U .
H2_14 H 0.4330 0.3209 0.6194 0.195 Uiso 1 1 calc R U .
C3_14 C 0.4051(12) 0.2522(14) 0.5953(9) 0.185(17) Uiso 1 1 d D U .
H3_14 H 0.4354 0.2462 0.5916 0.222 Uiso 1 1 calc R U .
C4_14 C 0.3639(13) 0.2156(13) 0.5836(10) 0.199(18) Uiso 1 1 d D U .
H4_14 H 0.3648 0.1851 0.5710 0.239 Uiso 1 1 calc R U .
C5_14 C 0.3181(11) 0.2274(10) 0.5923(9) 0.167(15) Uiso 1 1 d D U .
H5_14 H 0.2891 0.2027 0.5872 0.200 Uiso 1 1 calc R U .
C01_14 C 0.2356(9) 0.2337(9) 0.6415(8) 0.135(11) Uiso 1 1 d D U .
H01A_14 H 0.2337 0.2024 0.6266 0.162 Uiso 1 1 calc R U .
H01B_14 H 0.2593 0.2376 0.6605 0.162 Uiso 1 1 calc R U .
C02_14 C 0.1851(8) 0.2325(11) 0.6544(6) 0.110(10) Uiso 1 1 d D U .
H02A_14 H 0.1795 0.2108 0.6698 0.132 Uiso 1 1 calc R U .
H02B_14 H 0.1857 0.2652 0.6669 0.132 Uiso 1 1 calc R U .
C03_14 C 0.1441(9) 0.2163(9) 0.6280(6) 0.119(10) Uiso 1 1 d D U .
H03A_14 H 0.1139 0.2106 0.6385 0.142 Uiso 1 1 calc R U .
H03B_14 H 0.1456 0.1851 0.6144 0.142 Uiso 1 1 calc R U .
P2_14 P 0.1407(3) 0.2586(3) 0.5999(2) 0.114(3) Uani 1 1 d D U .
C19_14 C 0.1210(8) 0.3078(7) 0.6251(5) 0.093(8) Uiso 1 1 d D U .
C20_14 C 0.1427(8) 0.3540(8) 0.6260(5) 0.097(9) Uiso 1 1 d D U .
H20_14 H 0.1703 0.3598 0.6146 0.116 Uiso 1 1 calc R U .
C21_14 C 0.1278(10) 0.3966(9) 0.6427(6) 0.107(10) Uiso 1 1 d D U .
H21_14 H 0.1442 0.4287 0.6424 0.128 Uiso 1 1 calc R U .
C22_14 C 0.0887(10) 0.3854(10) 0.6584(7) 0.111(10) Uiso 1 1 d D U .
H22_14 H 0.0770 0.4110 0.6698 0.133 Uiso 1 1 calc R U .
C23_14 C 0.0640(11) 0.3382(10) 0.6588(8) 0.133(12) Uiso 1 1 d D U .
H23_14 H 0.0366 0.3332 0.6706 0.160 Uiso 1 1 calc R U .
C24_14 C 0.0790(9) 0.2971(9) 0.6420(6) 0.100(9) Uiso 1 1 d D U .
H24_14 H 0.0622 0.2651 0.6421 0.120 Uiso 1 1 calc R U .
C13_14 C 0.0860(8) 0.2234(9) 0.5697(6) 0.120(10) Uiso 1 1 d D U .
C14_14 C 0.0521(10) 0.2475(11) 0.5646(7) 0.170(15) Uiso 1 1 d D U .
H14_14 H 0.0555 0.2796 0.5764 0.205 Uiso 1 1 calc R U .
C15_14 C 0.0098(11) 0.2218(12) 0.5401(8) 0.182(16) Uiso 1 1 d D U .
H15_14 H -0.0144 0.2367 0.5350 0.218 Uiso 1 1 calc R U .
C16_14 C 0.0083(10) 0.1740(11) 0.5249(7) 0.127(12) Uiso 1 1 d D U .
H16_14 H -0.0193 0.1550 0.5108 0.152 Uiso 1 1 calc R U .
C17_14 C 0.0450(11) 0.1542(10) 0.5299(7) 0.131(12) Uiso 1 1 d D U .
H17_14 H 0.0442 0.1239 0.5162 0.157 Uiso 1 1 calc R U .
C18_14 C 0.0841(11) 0.1759(10) 0.5541(8) 0.164(15) Uiso 1 1 d D U .
H18_14 H 0.1071 0.1598 0.5594 0.197 Uiso 1 1 calc R U .
C8_15 C 0.1258(11) 0.9616(11) 0.4496(8) 0.193(17) Uiso 1 1 d D U .
H8_15 H 0.1187 0.9788 0.4340 0.232 Uiso 1 1 calc R U .
C9_15 C 0.1088(13) 0.9711(13) 0.4809(9) 0.22(2) Uiso 1 1 d D U .
H9_15 H 0.0901 0.9935 0.4860 0.268 Uiso 1 1 calc R U .
C10_15 C 0.1207(15) 0.9466(16) 0.5039(8) 0.216(19) Uiso 1 1 d D U .
H10_15 H 0.1114 0.9541 0.5254 0.259 Uiso 1 1 calc R U .
C11_15 C 0.1470(16) 0.9093(15) 0.4961(8) 0.214(19) Uiso 1 1 d D U .
H11_15 H 0.1537 0.8915 0.5114 0.257 Uiso 1 1 calc R U .
C7_15 C 0.1533(10) 0.9270(10) 0.4404(5) 0.126(10) Uiso 1 1 d D U .
C12_15 C 0.1619(12) 0.9021(11) 0.4639(7) 0.153(14) Uiso 1 1 d D U .
H12_15 H 0.1790 0.8784 0.4581 0.184 Uiso 1 1 calc R U .
P1_15 P 0.1679(3) 0.9126(3) 0.3991(3) 0.117(3) Uani 1 1 d D U .
C6_15 C 0.1082(8) 0.8766(9) 0.3764(6) 0.117(10) Uiso 1 1 d D U .
C1_15 C 0.0721(10) 0.8553(12) 0.3947(8) 0.179(16) Uiso 1 1 d D U .
H1_15 H 0.0766 0.8596 0.4179 0.215 Uiso 1 1 calc R U .
C2_15 C 0.0278(10) 0.8262(11) 0.3749(9) 0.180(17) Uiso 1 1 d D U .
H2_15 H 0.0021 0.8109 0.3854 0.216 Uiso 1 1 calc R U .
C3_15 C 0.0225(12) 0.8203(12) 0.3413(9) 0.203(18) Uiso 1 1 d D U .
H3_15 H -0.0069 0.8002 0.3298 0.243 Uiso 1 1 calc R U .
C4_15 C 0.0564(12) 0.8414(12) 0.3229(7) 0.154(14) Uiso 1 1 d D U .
H4_15 H 0.0509 0.8372 0.2998 0.185 Uiso 1 1 calc R U .
C5_15 C 0.1027(10) 0.8715(11) 0.3425(6) 0.119(11) Uiso 1 1 d D U .
H5_15 H 0.1281 0.8870 0.3318 0.143 Uiso 1 1 calc R U .
C01_15 C 0.1818(9) 0.9688(8) 0.3845(7) 0.123(10) Uiso 1 1 d D U .
H01A_15 H 0.1880 0.9612 0.3612 0.148 Uiso 1 1 calc R U .
H01B_15 H 0.1534 0.9819 0.3855 0.148 Uiso 1 1 calc R U .
C02_15 C 0.2264(8) 1.0090(8) 0.4045(8) 0.131(12) Uiso 1 1 d D U .
H02A_15 H 0.2275 1.0391 0.3971 0.157 Uiso 1 1 calc R U .
H02B_15 H 0.2208 1.0150 0.4279 0.157 Uiso 1 1 calc R U .
C03_15 C 0.2746(9) 0.9991(9) 0.4020(8) 0.139(12) Uiso 1 1 d D U .
H03A_15 H 0.2988 1.0276 0.4150 0.167 Uiso 1 1 calc R U .
H03B_15 H 0.2814 0.9958 0.3788 0.167 Uiso 1 1 calc R U .
P2_15 P 0.2834(4) 0.9443(3) 0.4159(3) 0.128(4) Uani 1 1 d D U .
C19_15 C 0.2871(9) 0.9596(10) 0.4604(5) 0.130(11) Uiso 1 1 d D U .
C20_15 C 0.2838(9) 0.9257(10) 0.4779(7) 0.134(12) Uiso 1 1 d D U .
H20_15 H 0.2762 0.8933 0.4659 0.161 Uiso 1 1 calc R U .
C21_15 C 0.2907(12) 0.9342(15) 0.5140(8) 0.189(17) Uiso 1 1 d D U .
H21_15 H 0.2898 0.9094 0.5255 0.227 Uiso 1 1 calc R U .
C22_15 C 0.2985(15) 0.9807(16) 0.5285(8) 0.25(2) Uiso 1 1 d D U .
H22_15 H 0.2998 0.9886 0.5518 0.297 Uiso 1 1 calc R U .
C23_15 C 0.3048(16) 1.0187(14) 0.5124(9) 0.24(2) Uiso 1 1 d D U .
H23_15 H 0.3122 1.0508 0.5250 0.289 Uiso 1 1 calc R U .
C24_15 C 0.3001(15) 1.0096(11) 0.4769(8) 0.217(19) Uiso 1 1 d D U .
H24_15 H 0.3053 1.0347 0.4654 0.261 Uiso 1 1 calc R U .
C13_15 C 0.3460(8) 0.9418(10) 0.4054(7) 0.142(12) Uiso 1 1 d D U .
C14_15 C 0.3776(11) 0.9426(11) 0.4312(8) 0.198(18) Uiso 1 1 d D U .
H14_15 H 0.3691 0.9468 0.4530 0.238 Uiso 1 1 calc R U .
C15_15 C 0.4262(12) 0.9365(13) 0.4236(11) 0.22(2) Uiso 1 1 d D U .
H15_15 H 0.4502 0.9371 0.4401 0.268 Uiso 1 1 calc R U .
C16_15 C 0.4336(12) 0.9298(14) 0.3902(11) 0.22(2) Uiso 1 1 d D U .
H16_15 H 0.4634 0.9251 0.3839 0.261 Uiso 1 1 calc R U .
C17_15 C 0.3996(13) 0.9298(14) 0.3666(9) 0.209(19) Uiso 1 1 d D U .
H17_15 H 0.4067 0.9237 0.3445 0.251 Uiso 1 1 calc R U .
C18_15 C 0.3545(11) 0.9382(12) 0.3726(7) 0.161(15) Uiso 1 1 d D U .
H18_15 H 0.3323 0.9410 0.3561 0.193 Uiso 1 1 calc R U .
C8_16 C -0.1093(11) 0.7709(10) 0.1798(7) 0.153(14) Uiso 1 1 d D U .
H8_16 H -0.1392 0.7678 0.1885 0.183 Uiso 1 1 calc R U .
C9_16 C -0.0797(15) 0.8181(10) 0.1820(9) 0.209(19) Uiso 1 1 d D U .
H9_16 H -0.0896 0.8458 0.1916 0.251 Uiso 1 1 calc R U .
C10_16 C -0.0357(16) 0.8217(13) 0.1695(12) 0.27(2) Uiso 1 1 d D U .
H10_16 H -0.0156 0.8529 0.1706 0.320 Uiso 1 1 calc R U .
C11_16 C -0.0186(14) 0.7796(15) 0.1546(13) 0.29(2) Uiso 1 1 d D U .
H11_16 H 0.0122 0.7824 0.1472 0.353 Uiso 1 1 calc R U .
C7_16 C -0.0964(9) 0.7278(7) 0.1653(6) 0.115(10) Uiso 1 1 d D U .
C12_16 C -0.0526(11) 0.7341(12) 0.1523(10) 0.190(17) Uiso 1 1 d D U .
H12_16 H -0.0445 0.7061 0.1409 0.228 Uiso 1 1 calc R U .
P1_16 P -0.1345(4) 0.6696(4) 0.1650(2) 0.123(3) Uani 1 1 d D U .
C6_16 C -0.1401(9) 0.6675(10) 0.2091(5) 0.122(10) Uiso 1 1 d D U .
C1_16 C -0.1018(9) 0.6956(9) 0.2335(6) 0.116(11) Uiso 1 1 d D U .
H1_16 H -0.0748 0.7178 0.2286 0.139 Uiso 1 1 calc R U .
C2_16 C -0.1077(10) 0.6876(10) 0.2662(6) 0.131(12) Uiso 1 1 d D U .
H2_16 H -0.0837 0.7061 0.2834 0.157 Uiso 1 1 calc R U .
C3_16 C -0.1460(11) 0.6549(11) 0.2741(7) 0.133(12) Uiso 1 1 d D U .
H3_16 H -0.1471 0.6521 0.2962 0.160 Uiso 1 1 calc R U .
C4_16 C -0.1832(10) 0.6259(10) 0.2506(6) 0.105(10) Uiso 1 1 d D U .
H4_16 H -0.2096 0.6034 0.2560 0.126 Uiso 1 1 calc R U .
C5_16 C -0.1783(10) 0.6330(11) 0.2164(6) 0.127(12) Uiso 1 1 d D U .
H5_16 H -0.2018 0.6135 0.1991 0.153 Uiso 1 1 calc R U .
C01_16 C -0.1949(7) 0.6705(11) 0.1493(6) 0.130(11) Uiso 1 1 d D U .
H01A_16 H -0.2186 0.6430 0.1542 0.157 Uiso 1 1 calc R U .
H01B_16 H -0.2020 0.7004 0.1611 0.157 Uiso 1 1 calc R U .
C02_16 C -0.2009(11) 0.6677(10) 0.1109(6) 0.139(13) Uiso 1 1 d D U .
H02A_16 H -0.2309 0.6763 0.1053 0.167 Uiso 1 1 calc R U .
H02B_16 H -0.1739 0.6919 0.1055 0.167 Uiso 1 1 calc R U .
C03_16 C -0.2025(9) 0.6190(11) 0.0900(8) 0.173(14) Uiso 1 1 d D U .
H03A_16 H -0.2150 0.6175 0.0672 0.208 Uiso 1 1 calc R U .
H03B_16 H -0.2252 0.5941 0.0982 0.208 Uiso 1 1 calc R U .
P2_16 P -0.1424(6) 0.6046(6) 0.0894(3) 0.188(6) Uani 1 1 d D U .
C19_16 C -0.1065(12) 0.6433(12) 0.0661(9) 0.259(17) Uiso 1 1 d D U .
C20_16 C -0.0597(12) 0.6639(14) 0.0759(10) 0.30(2) Uiso 1 1 d D U .
H20_16 H -0.0464 0.6547 0.0939 0.357 Uiso 1 1 calc R U .
C21_16 C -0.0268(16) 0.6996(16) 0.0616(14) 0.32(3) Uiso 1 1 d D U .
H21_16 H 0.0063 0.7126 0.0688 0.386 Uiso 1 1 calc R U .
C22_16 C -0.050(2) 0.7111(17) 0.0372(14) 0.40(3) Uiso 1 1 d D U .
H22_16 H -0.0325 0.7360 0.0279 0.481 Uiso 1 1 calc R U .
C23_16 C -0.097(2) 0.690(2) 0.0243(13) 0.40(3) Uiso 1 1 d D U .
H23_16 H -0.1095 0.6979 0.0054 0.484 Uiso 1 1 calc R U .
C24_16 C -0.1289(17) 0.6554(18) 0.0388(11) 0.38(3) Uiso 1 1 d D U .
H24_16 H -0.1618 0.6419 0.0310 0.451 Uiso 1 1 calc R U .
C13_16 C -0.1554(13) 0.5413(9) 0.0639(9) 0.235(16) Uiso 1 1 d D U .
C14_16 C -0.1286(17) 0.5362(16) 0.0377(10) 0.40(3) Uiso 1 1 d D U .
H14_16 H -0.1084 0.5633 0.0320 0.479 Uiso 1 1 calc R U .
C15_16 C -0.133(2) 0.4858(19) 0.0184(12) 0.44(3) Uiso 1 1 d D U .
H15_16 H -0.1158 0.4791 -0.0001 0.527 Uiso 1 1 calc R U .
C16_16 C -0.164(2) 0.4497(15) 0.0301(14) 0.39(3) Uiso 1 1 d D U .
H16_16 H -0.1677 0.4172 0.0191 0.468 Uiso 1 1 calc R U .
C17_16 C -0.189(2) 0.4590(13) 0.0562(15) 0.38(3) Uiso 1 1 d D U .
H17_16 H -0.2090 0.4322 0.0622 0.454 Uiso 1 1 calc R U .
C18_16 C -0.1865(16) 0.5052(13) 0.0754(11) 0.27(2) Uiso 1 1 d D U .
H18_16 H -0.2040 0.5109 0.0937 0.326 Uiso 1 1 calc R U .
OAB_17 O 0.7006(11) 0.7953(10) 0.2325(6) 0.251(17) Uiso 1 1 d D U .
SAE_17 S 0.7053(3) 0.7639(4) 0.2564(3) 0.139(4) Uani 1 1 d D U .
OAF_17 O 0.7315(7) 0.7942(7) 0.2886(4) 0.126(8) Uiso 1 1 d D U .
OAH_17 O 0.6586(7) 0.7309(9) 0.2607(8) 0.249(17) Uiso 1 1 d D U .
CAD_17 C 0.7423(7) 0.7296(7) 0.2396(5) 0.149(12) Uiso 1 1 d D U .
FAC_17 F 0.7216(9) 0.6933(8) 0.2109(6) 0.221(12) Uiso 1 1 d D U .
FAG_17 F 0.7617(11) 0.7057(10) 0.2614(7) 0.285(17) Uiso 1 1 d D U .
FAA_17 F 0.7844(7) 0.7567(9) 0.2285(7) 0.221(12) Uiso 1 1 d D U .
OAB_18 O -0.2800(9) -0.0011(5) 0.2993(6) 0.176(11) Uiso 1 1 d D U .
SAE_18 S -0.2564(4) 0.0516(4) 0.3009(2) 0.132(4) Uani 1 1 d D U .
OAF_18 O -0.2674(8) 0.0827(7) 0.3312(4) 0.141(9) Uiso 1 1 d D U .
OAH_18 O -0.2038(5) 0.0596(8) 0.2971(6) 0.149(9) Uiso 1 1 d D U .
CAD_18 C -0.2829(7) 0.0654(7) 0.2679(4) 0.170(14) Uiso 1 1 d D U .
FAC_18 F -0.2791(10) 0.0368(9) 0.2363(5) 0.223(12) Uiso 1 1 d D U .
FAG_18 F -0.2662(10) 0.1145(7) 0.2654(7) 0.268(15) Uiso 1 1 d D U .
FAA_18 F -0.3336(7) 0.0599(9) 0.2678(6) 0.207(11) Uiso 1 1 d D U .
OAB_19 O 0.3921(12) 0.6918(9) 0.1499(8) 0.264(18) Uiso 1 1 d D U .
SAE_19 S 0.3840(6) 0.7377(7) 0.1702(5) 0.272(9) Uani 1 1 d D U .
OAF_19 O 0.3651(12) 0.7295(13) 0.2024(6) 0.28(2) Uiso 1 1 d D U .
OAH_19 O 0.4278(9) 0.7797(9) 0.1754(8) 0.231(16) Uiso 1 1 d D U .
CAD_19 C 0.3398(9) 0.7522(10) 0.1489(7) 0.31(2) Uiso 1 1 d D U .
FAC_19 F 0.3507(16) 0.7595(19) 0.1170(8) 0.47(3) Uiso 1 1 d D U .
FAG_19 F 0.3288(14) 0.7952(12) 0.1658(10) 0.36(2) Uiso 1 1 d D U .
FAA_19 F 0.2953(10) 0.7155(13) 0.1433(11) 0.39(3) Uiso 1 1 d D U .
OAB_20 O 0.1428(8) 0.4380(13) 0.5687(9) 0.31(2) Uiso 1 1 d D U .
SAE_20 S 0.1970(7) 0.4599(7) 0.5784(4) 0.241(8) Uani 1 1 d D U .
OAF_20 O 0.2055(13) 0.4976(10) 0.6100(6) 0.272(19) Uiso 1 1 d D U .
OAH_20 O 0.2208(10) 0.4206(9) 0.5806(7) 0.210(14) Uiso 1 1 d D U .
CAD_20 C 0.2167(11) 0.4877(10) 0.5479(6) 0.34(2) Uiso 1 1 d D U .
FAC_20 F 0.2026(18) 0.4589(17) 0.5150(6) 0.43(3) Uiso 1 1 d D U .
FAG_20 F 0.2677(12) 0.5068(18) 0.5516(11) 0.44(3) Uiso 1 1 d D U .
FAA_20 F 0.197(2) 0.5283(16) 0.5465(13) 0.57(4) Uiso 1 1 d D U .
OAB_21 O 0.8226(14) 0.3717(15) 0.0804(7) 0.35(3) Uiso 1 1 d D U .
SAE_21 S 0.8007(8) 0.3714(7) 0.1126(5) 0.326(12) Uani 1 1 d D U .
OAF_21 O 0.8202(14) 0.4207(9) 0.1362(9) 0.31(2) Uiso 1 1 d D U .
OAH_21 O 0.7464(8) 0.3599(13) 0.1073(9) 0.28(2) Uiso 1 1 d D U .
CAD_21 C 0.8159(10) 0.3288(9) 0.1301(7) 0.30(2) Uiso 1 1 d D U .
FAC_21 F 0.8051(14) 0.2807(9) 0.1101(9) 0.34(2) Uiso 1 1 d D U .
FAG_21 F 0.7935(16) 0.3230(15) 0.1595(8) 0.41(3) Uiso 1 1 d D U .
FAA_21 F 0.8660(10) 0.3386(14) 0.1408(10) 0.36(2) Uiso 1 1 d D U .
OAB_22 O 0.6656(12) 0.4816(9) 0.1664(7) 0.221(15) Uiso 1 1 d D U .
SAE_22 S 0.6641(9) 0.5267(8) 0.1920(5) 0.413(15) Uani 1 1 d D U .
OAF_22 O 0.6169(11) 0.5197(14) 0.2070(9) 0.35(3) Uiso 1 1 d D U .
OAH_22 O 0.7056(12) 0.5416(12) 0.2187(7) 0.268(19) Uiso 1 1 d D U .
CAD_22 C 0.6674(10) 0.5699(8) 0.1702(6) 0.33(2) Uiso 1 1 d D U .
FAC_22 F 0.7100(10) 0.5784(13) 0.1536(9) 0.33(2) Uiso 1 1 d D U .
FAG_22 F 0.6640(16) 0.6149(10) 0.1895(9) 0.39(3) Uiso 1 1 d D U .
FAA_22 F 0.6294(10) 0.5567(11) 0.1436(7) 0.253(14) Uiso 1 1 d D U .
OAB_23 O 0.6395(10) 0.3194(16) 0.3805(13) 0.39(3) Uiso 1 1 d D U .
SAE_23 S 0.6905(9) 0.3161(8) 0.3769(6) 0.357(13) Uani 1 1 d D U .
OAF_23 O 0.7064(16) 0.2885(13) 0.4000(10) 0.33(2) Uiso 1 1 d D U .
OAH_23 O 0.694(2) 0.2914(16) 0.3414(7) 0.53(4) Uiso 1 1 d D U .
CAD_23 C 0.7277(13) 0.3724(9) 0.3824(9) 0.46(2) Uiso 1 1 d D U .
FAC_23 F 0.7406(17) 0.3838(15) 0.3515(11) 0.37(2) Uiso 1 1 d D U .
FAG_23 F 0.709(3) 0.4110(12) 0.3984(19) 0.77(6) Uiso 1 1 d D U .
FAA_23 F 0.7733(19) 0.380(2) 0.4009(18) 0.76(6) Uiso 1 1 d D U .
OAB_24 O 0.2040(9) 0.8059(10) 0.4673(6) 0.215(14) Uiso 1 1 d D U .
SAE_24 S 0.2363(5) 0.7880(4) 0.4886(3) 0.161(5) Uani 1 1 d D U .
OAF_24 O 0.2885(6) 0.8125(9) 0.4874(7) 0.182(12) Uiso 1 1 d D U .
OAH_24 O 0.2220(9) 0.7917(9) 0.5229(4) 0.188(12) Uiso 1 1 d D U .
CAD_24 C 0.2307(9) 0.7280(5) 0.4725(6) 0.203(15) Uiso 1 1 d D U .
FAC_24 F 0.1839(9) 0.6972(9) 0.4721(9) 0.33(2) Uiso 1 1 d D U .
FAG_24 F 0.2628(11) 0.7092(9) 0.4904(8) 0.269(16) Uiso 1 1 d D U .
FAA_24 F 0.2423(14) 0.7169(11) 0.4393(6) 0.34(2) Uiso 1 1 d D U .
OAB_25 O 0.210(2) 0.8488(12) 0.2685(11) 0.49(4) Uiso 1 1 d D U .
SAE_25 S 0.2396(10) 0.8955(10) 0.2911(7) 0.412(15) Uani 1 1 d D U .
OAF_25 O 0.2252(19) 0.9002(17) 0.3256(8) 0.36(3) Uiso 1 1 d D U .
OAH_25 O 0.2924(12) 0.898(2) 0.2913(16) 0.56(4) Uiso 1 1 d D U .
CAD_25 C 0.2291(14) 0.9422(11) 0.2761(9) 0.49(2) Uiso 1 1 d D U .
FAC_25 F 0.246(2) 0.9456(17) 0.2447(10) 0.42(3) Uiso 1 1 d D U .
FAG_25 F 0.249(3) 0.9887(12) 0.2978(13) 0.61(5) Uiso 1 1 d D U .
FAA_25 F 0.1792(16) 0.941(2) 0.2699(18) 0.65(5) Uiso 1 1 d D U .
OAB_26 O 0.3930(16) 0.1840(13) -0.0060(12) 0.53(4) Uiso 1 1 d D U .
SAE_26 S 0.4094(9) 0.2366(10) 0.0122(6) 0.445(16) Uani 1 1 d D U .
OAF_26 O 0.4599(9) 0.2491(10) 0.0278(7) 0.172(11) Uiso 1 1 d D U .
OAH_26 O 0.4024(18) 0.270(2) -0.0099(11) 0.55(4) Uiso 1 1 d D U .
CAD_26 C 0.3733(10) 0.2438(12) 0.0428(7) 0.44(2) Uiso 1 1 d D U .
FAC_26 F 0.3232(10) 0.2301(17) 0.0311(10) 0.37(2) Uiso 1 1 d D U .
FAG_26 F 0.3856(17) 0.2928(14) 0.0610(11) 0.46(3) Uiso 1 1 d D U .
FAA_26 F 0.3791(19) 0.215(2) 0.0656(11) 0.53(4) Uiso 1 1 d D U .
OAB_27 O 0.071(2) 0.6684(19) 0.0820(6) 0.52(4) Uiso 1 1 d D U .
SAE_27 S 0.0768(9) 0.6911(8) 0.1188(6) 0.369(13) Uani 1 1 d D U .
OAF_27 O 0.1024(15) 0.7438(10) 0.1250(14) 0.45(3) Uiso 1 1 d D U .
OAH_27 O 0.0278(10) 0.6830(15) 0.1307(10) 0.30(2) Uiso 1 1 d D U .
CAD_27 C 0.1113(11) 0.6622(11) 0.1368(8) 0.42(2) Uiso 1 1 d D U .
FAC_27 F 0.0920(17) 0.6107(10) 0.1301(12) 0.42(3) Uiso 1 1 d D U .
FAG_27 F 0.1219(16) 0.6781(15) 0.1719(8) 0.36(2) Uiso 1 1 d D U .
FAA_27 F 0.1581(13) 0.666(2) 0.1252(13) 0.53(4) Uiso 1 1 d D U .
OAB_28 O 0.0735(16) 0.1184(18) -0.0434(8) 0.38(3) Uiso 1 1 d D U .
SAE_28 S 0.0545(10) 0.1451(10) -0.0138(6) 0.402(14) Uani 1 1 d D U .
OAF_28 O 0.055(2) 0.1950(13) -0.0190(13) 0.57(4) Uiso 1 1 d D U .
OAH_28 O 0.0048(11) 0.118(2) -0.0091(12) 0.47(3) Uiso 1 1 d D U .
CAD_28 C 0.0933(10) 0.1536(12) 0.0200(6) 0.45(2) Uiso 1 1 d D U .
FAC_28 F 0.1136(16) 0.1143(15) 0.0223(10) 0.41(3) Uiso 1 1 d D U .
FAG_28 F 0.0735(15) 0.1653(17) 0.0503(7) 0.38(2) Uiso 1 1 d D U .
FAA_28 F 0.1355(13) 0.1925(16) 0.0217(11) 0.44(3) Uiso 1 1 d D U .
OAB_29 O -0.2053(10) 0.1383(19) 0.0479(11) 0.36(3) Uiso 1 1 d D U .
SAE_29 S -0.2582(9) 0.1288(10) 0.0528(6) 0.364(13) Uani 1 1 d D U .
OAF_29 O -0.280(2) 0.1640(19) 0.0395(12) 0.53(4) Uiso 1 1 d D U .
OAH_29 O -0.2846(19) 0.0772(13) 0.0362(11) 0.50(4) Uiso 1 1 d D U .
CAD_29 C -0.2646(14) 0.1363(14) 0.0937(6) 0.46(2) Uiso 1 1 d D U .
FAC_29 F -0.240(2) 0.111(3) 0.1116(11) 0.57(4) Uiso 1 1 d D U .
FAG_29 F -0.3135(16) 0.121(2) 0.1008(11) 0.49(3) Uiso 1 1 d D U .
FAA_29 F -0.247(3) 0.1856(16) 0.1115(11) 0.66(5) Uiso 1 1 d D U .
OAB_30 O 0.0854(19) 0.001(2) 0.3707(10) 0.46(3) Uiso 1 1 d D U .
SAE_30 S 0.0741(10) 0.0224(10) 0.3421(7) 0.401(14) Uani 1 1 d D U .
OAF_30 O 0.0225(11) 0.0022(18) 0.3278(11) 0.39(3) Uiso 1 1 d D U .
OAH_30 O 0.0853(19) 0.0773(10) 0.3539(13) 0.46(3) Uiso 1 1 d D U .
CAD_30 C 0.1110(13) 0.0115(15) 0.3127(8) 0.48(2) Uiso 1 1 d D U .
FAC_30 F 0.1612(12) 0.030(3) 0.3244(15) 0.58(4) Uiso 1 1 d D U .
FAG_30 F 0.106(3) 0.033(3) 0.2853(13) 0.70(5) Uiso 1 1 d D U .
FAA_30 F 0.106(2) -0.0386(17) 0.2983(16) 0.60(5) Uiso 1 1 d D U .
OAB_31 O 0.1223(15) 1.0617(14) 0.4252(13) 0.27(3) Uiso 0.5 1 d D U P
SAE_31 S 0.0965(7) 1.0986(8) 0.4411(6) 0.171(9) Uani 0.5 1 d D U P
OAF_31 O 0.1173(13) 1.1197(15) 0.4765(7) 0.157(19) Uiso 0.5 1 d D U P
OAH_31 O 0.1014(14) 1.1376(13) 0.4220(10) 0.17(2) Uiso 0.5 1 d D U P
CAD_31 C 0.0377(8) 1.0698(11) 0.4399(8) 0.18(2) Uiso 0.5 1 d D U P
FAC_31 F 0.0152(15) 1.0443(19) 0.4075(10) 0.31(4) Uiso 0.5 1 d D U P
FAG_31 F 0.0081(11) 1.1012(15) 0.4513(12) 0.19(2) Uiso 0.5 1 d D U P
FAA_31 F 0.0264(15) 1.0336(15) 0.4589(13) 0.25(3) Uiso 0.5 1 d D U P
OAB_32 O 0.3807(17) 0.0348(9) 0.3538(12) 0.27(3) Uiso 0.5 1 d D U P
SAE_32 S 0.3920(8) 0.0878(7) 0.3723(6) 0.152(8) Uani 0.5 1 d D U P
OAF_32 O 0.3806(16) 0.0893(18) 0.4072(7) 0.22(3) Uiso 0.5 1 d D U P
OAH_32 O 0.4432(9) 0.1116(13) 0.3704(9) 0.114(14) Uiso 0.5 1 d D U P
CAD_32 C 0.3542(10) 0.1117(11) 0.3527(8) 0.18(2) Uiso 0.5 1 d D U P
FAC_32 F 0.3575(18) 0.106(2) 0.3178(8) 0.26(3) Uiso 0.5 1 d D U P
FAG_32 F 0.3593(17) 0.1618(11) 0.3656(13) 0.24(3) Uiso 0.5 1 d D U P
FAA_32 F 0.3044(10) 0.0888(17) 0.3540(13) 0.23(2) Uiso 0.5 1 d D U P
OAB_33 O 0.3071(14) 0.1718(19) 0.4949(9) 0.21(2) Uiso 0.5 1 d D U P
SAE_33 S 0.3365(8) 0.1595(9) 0.4668(6) 0.197(11) Uani 0.5 1 d D U P
OAF_33 O 0.3117(16) 0.1103(12) 0.4455(12) 0.25(3) Uiso 0.5 1 d D U P
OAH_33 O 0.3433(15) 0.1970(15) 0.4463(10) 0.17(2) Uiso 0.5 1 d D U P
CAD_33 C 0.3910(9) 0.1582(11) 0.4832(8) 0.19(2) Uiso 0.5 1 d D U P
FAC_33 F 0.4183(11) 0.2033(12) 0.5035(9) 0.151(15) Uiso 0.5 1 d D U P
FAG_33 F 0.4225(12) 0.1446(17) 0.4596(10) 0.22(2) Uiso 0.5 1 d D U P
FAA_33 F 0.3894(17) 0.1248(17) 0.5042(13) 0.32(4) Uiso 0.5 1 d D U P
OAB_34 O 0.202(2) 0.133(2) 0.5735(7) 0.24(3) Uiso 0.5 1 d D U P
SAE_34 S 0.1991(10) 0.1303(10) 0.5367(7) 0.199(11) Uani 0.5 1 d D U P
OAF_34 O 0.1483(11) 0.1059(17) 0.5205(12) 0.21(2) Uiso 0.5 1 d D U P
OAH_34 O 0.216(2) 0.1798(12) 0.5302(15) 0.28(3) Uiso 0.5 1 d D U P
CAD_34 C 0.2337(13) 0.0939(14) 0.5206(10) 0.26(2) Uiso 0.5 1 d D U P
FAC_34 F 0.2844(13) 0.115(2) 0.5252(19) 0.36(4) Uiso 0.5 1 d D U P
FAG_34 F 0.221(2) 0.074(2) 0.4861(11) 0.32(4) Uiso 0.5 1 d D U P
FAA_34 F 0.228(3) 0.0522(19) 0.5346(18) 0.40(5) Uiso 0.5 1 d D U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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
N1_1 Pt01 N1_2 84.6(8)
N1_1 Pt01 P1_9 91.0(6)
N1_2 Pt01 P1_9 175.4(6)
N1_1 Pt01 P2_9 175.6(6)
N1_2 Pt01 P2_9 91.7(6)
P1_9 Pt01 P2_9 92.7(3)
N2_7 Pt02 N1_8 84.6(8)
N2_7 Pt02 P1_12 175.9(7)
N1_8 Pt02 P1_12 91.3(6)
N2_7 Pt02 P2_12 92.0(7)
N1_8 Pt02 P2_12 174.9(7)
P1_12 Pt02 P2_12 92.0(3)
N1_6 Pt03 N1_5 84.4(8)
N1_6 Pt03 P2_13 175.0(6)
N1_5 Pt03 P2_13 90.6(6)
N1_6 Pt03 P1_13 93.0(6)
N1_5 Pt03 P1_13 177.1(6)
P2_13 Pt03 P1_13 91.9(3)
N2_6 Pt04 N1_7 86.4(8)
N2_6 Pt04 P2_14 173.8(6)
N1_7 Pt04 P2_14 87.5(6)
N2_6 Pt04 P1_14 93.9(6)
N1_7 Pt04 P1_14 179.6(7)
P2_14 Pt04 P1_14 92.2(3)
N2_3 Pt05 N2_1 85.1(8)
N2_3 Pt05 P1_15 91.1(6)
N2_1 Pt05 P1_15 175.1(7)
N2_3 Pt05 P2_15 178.4(7)
N2_1 Pt05 P2_15 93.5(6)
P1_15 Pt05 P2_15 90.3(3)
N2_5 Pt06 N2_2 82.3(9)
N2_5 Pt06 P1_10 175.0(7)
N2_2 Pt06 P1_10 92.9(6)
N2_5 Pt06 P2_10 91.9(7)
N2_2 Pt06 P2_10 174.3(6)
P1_10 Pt06 P2_10 92.9(4)
N2_4 Pt07 N1_3 82.2(8)
N2_4 Pt07 P1_16 172.8(7)
N1_3 Pt07 P1_16 90.8(6)
N2_4 Pt07 P2_16 94.2(7)
N1_3 Pt07 P2_16 175.8(7)
P1_16 Pt07 P2_16 92.9(4)
N1_4 Pt08 N2_8 84.2(9)
N1_4 Pt08 P2_11 176.0(7)
N2_8 Pt08 P2_11 92.0(7)
N1_4 Pt08 P1_11 91.9(7)
N2_8 Pt08 P1_11 176.1(6)
P2_11 Pt08 P1_11 91.9(4)
N3_1 Fe09 N4_6 131.8(12)
N3_1 Fe09 N4_1 87.3(10)
N4_6 Fe09 N4_1 76.9(12)
N3_1 Fe09 N3_6 75.4(13)
N4_6 Fe09 N3_6 87.9(11)
N4_1 Fe09 N3_6 139.7(12)
N3_1 Fe09 N5_1 88.9(9)
N4_6 Fe09 N5_1 134.1(11)
N4_1 Fe09 N5_1 86.8(9)
N3_6 Fe09 N5_1 128.0(12)
N3_1 Fe09 N5_6 136.0(11)
N4_6 Fe09 N5_6 85.2(11)
N4_1 Fe09 N5_6 129.5(11)
N3_6 Fe09 N5_6 84.9(11)
N5_1 Fe09 N5_6 72.8(11)
N5_3 Fe0A N4_3 88.0(10)
N5_3 Fe0A N5_7 73.2(12)
N4_3 Fe0A N5_7 138.7(12)
N5_3 Fe0A N3_3 90.2(11)
N4_3 Fe0A N3_3 85.3(10)
N5_7 Fe0A N3_3 129.9(12)
N5_3 Fe0A N3_7 142.0(12)
N4_3 Fe0A N3_7 125.1(12)
N5_7 Fe0A N3_7 88.6(11)
N3_3 Fe0A N3_7 76.2(13)
N5_3 Fe0A N4_7 126.4(11)
N4_3 Fe0A N4_7 75.3(11)
N5_7 Fe0A N4_7 86.7(11)
N3_3 Fe0A N4_7 136.9(12)
N3_7 Fe0A N4_7 84.1(11)
N5_5 Fe0B N4_8 126.8(14)
N5_5 Fe0B N3_5 90.4(12)
N4_8 Fe0B N3_5 134.4(13)
N5_5 Fe0B N5_8 75.6(15)
N4_8 Fe0B N5_8 87.6(12)
N3_5 Fe0B N5_8 131.1(15)
N5_5 Fe0B N3_8 141.2(14)
N4_8 Fe0B N3_8 86.4(11)
N3_5 Fe0B N3_8 74.2(13)
N5_8 Fe0B N3_8 87.9(12)
N5_5 Fe0B N4_5 83.8(12)
N4_8 Fe0B N4_5 76.3(12)
N3_5 Fe0B N4_5 84.0(11)
N5_8 Fe0B N4_5 138.4(15)
N3_8 Fe0B N4_5 128.1(13)
N5_2 Fe0C N4_4 136.9(14)
N5_2 Fe0C N5_4 74.6(14)
N4_4 Fe0C N5_4 87.9(12)
N5_2 Fe0C N4_2 88.9(11)
N4_4 Fe0C N4_2 76.2(11)
N5_4 Fe0C N4_2 135.3(14)
N5_2 Fe0C N3_4 129.8(13)
N4_4 Fe0C N3_4 87.0(11)
N5_4 Fe0C N3_4 87.2(11)
N4_2 Fe0C N3_4 132.2(13)
N5_2 Fe0C N3_2 86.7(11)
N4_4 Fe0C N3_2 130.0(13)
N5_4 Fe0C N3_2 135.0(14)
N4_2 Fe0C N3_2 83.4(11)
N3_4 Fe0C N3_2 73.9(13)
C41_1 C42_1 H42A_1 109.5
C41_1 C42_1 H42B_1 109.5
H42A_1 C42_1 H42B_1 109.5
C41_1 C42_1 H42C_1 109.5
H42A_1 C42_1 H42C_1 109.5
H42B_1 C42_1 H42C_1 109.5
N4_1 C41_1 C41_6 110(3)
N4_1 C41_1 C42_1 125(2)
C41_6 C41_1 C42_1 126(3)
C41_1 N4_1 O2_1 117.4(18)
C41_1 N4_1 Fe09 120.6(19)
O2_1 N4_1 Fe09 120.9(15)
N4_1 O2_1 B_1 118(2)
O2_1 B_1 O3_1 109.5(18)
O2_1 B_1 O1_1 109.8(19)
O3_1 B_1 O1_1 104.5(17)
O2_1 B_1 C1_1 111.0(17)
O3_1 B_1 C1_1 108.3(16)
O1_1 B_1 C1_1 113.4(15)
N3_1 O3_1 B_1 118.1(19)
C31_1 N3_1 O3_1 115.6(18)
C31_1 N3_1 Fe09 123.6(19)
O3_1 N3_1 Fe09 120.7(16)
N3_1 C31_1 C31_6 108(3)
N3_1 C31_1 C32_1 122(2)
C31_6 C31_1 C32_1 130(3)
C31_1 C32_1 H32A_1 109.5
C31_1 C32_1 H32B_1 109.5
H32A_1 C32_1 H32B_1 109.5
C31_1 C32_1 H32C_1 109.5
H32A_1 C32_1 H32C_1 109.5
H32B_1 C32_1 H32C_1 109.5
B_1 O1_1 N5_1 113.6(18)
C51_1 N5_1 O1_1 117.8(17)
C51_1 N5_1 Fe09 121.9(18)
O1_1 N5_1 Fe09 120.1(14)
N5_1 C51_1 C51_6 113(2)
N5_1 C51_1 C52_1 122(2)
C51_6 C51_1 C52_1 125(3)
C51_1 C52_1 H52A_1 109.5
C51_1 C52_1 H52B_1 109.5
H52A_1 C52_1 H52B_1 109.5
C51_1 C52_1 H52C_1 109.5
H52A_1 C52_1 H52C_1 109.5
H52B_1 C52_1 H52C_1 109.5
C3_1 C1_1 C2_1 118.1(18)
C3_1 C1_1 B_1 119.8(16)
C2_1 C1_1 B_1 122.1(16)
C1_1 C2_1 C6_1 123.4(18)
C1_1 C2_1 H2_1 118.3
C6_1 C2_1 H2_1 118.3
C5_1 C6_1 C2_1 117.9(18)
C5_1 C6_1 C14_1 120.2(17)
C2_1 C6_1 C14_1 121.5(17)
C13_1 C14_1 C15_1 115.3(18)
C13_1 C14_1 C6_1 122.7(18)
C15_1 C14_1 C6_1 121.3(18)
C16_1 C15_1 C14_1 120.2(19)
C16_1 C15_1 H15_1 119.9
C14_1 C15_1 H15_1 119.9
N2_1 C16_1 C15_1 125(2)
N2_1 C16_1 H16_1 117.6
C15_1 C16_1 H16_1 117.6
C12_1 N2_1 C16_1 113.9(17)
C12_1 N2_1 Pt05 125.3(16)
C16_1 N2_1 Pt05 120.7(16)
N2_1 C12_1 C13_1 125(2)
N2_1 C12_1 H12_1 117.7
C13_1 C12_1 H12_1 117.7
C14_1 C13_1 C12_1 121(2)
C14_1 C13_1 H13_1 119.6
C12_1 C13_1 H13_1 119.6
C6_1 C5_1 C4_1 120.3(18)
C6_1 C5_1 H5_1 119.9
C4_1 C5_1 H5_1 119.9
C3_1 C4_1 C5_1 119.7(17)
C3_1 C4_1 C9_1 121.1(17)
C5_1 C4_1 C9_1 118.9(17)
C1_1 C3_1 C4_1 120.6(18)
C1_1 C3_1 H3_1 119.7
C4_1 C3_1 H3_1 119.7
C10_1 C9_1 C8_1 118.8(17)
C10_1 C9_1 C4_1 122.2(18)
C8_1 C9_1 C4_1 118.8(17)
C7_1 C8_1 C9_1 117.9(18)
C7_1 C8_1 H8_1 121.1
C9_1 C8_1 H8_1 121.1
N1_1 C7_1 C8_1 123.8(19)
N1_1 C7_1 H7_1 118.1
C8_1 C7_1 H7_1 118.1
C11_1 N1_1 C7_1 116.1(17)
C11_1 N1_1 Pt01 124.8(15)
C7_1 N1_1 Pt01 119.1(15)
N1_1 C11_1 C10_1 127.3(19)
N1_1 C11_1 H11_1 116.4
C10_1 C11_1 H11_1 116.4
C11_1 C10_1 C9_1 116.1(18)
C11_1 C10_1 H10_1 121.9
C9_1 C10_1 H10_1 121.9
C41_2 C42_2 H42A_2 109.5
C41_2 C42_2 H42B_2 109.5
H42A_2 C42_2 H42B_2 109.5
C41_2 C42_2 H42C_2 109.5
H42A_2 C42_2 H42C_2 109.5
H42B_2 C42_2 H42C_2 109.5
N4_2 C41_2 C41_4 110(2)
N4_2 C41_2 C42_2 123.4(18)
C41_4 C41_2 C42_2 126(2)
C41_2 N4_2 O2_2 116.7(17)
C41_2 N4_2 Fe0C 121.0(18)
O2_2 N4_2 Fe0C 121.8(16)
B_2 O2_2 N4_2 118(2)
O2_2 B_2 O3_2 109(2)
O2_2 B_2 O1_2 107(2)
O3_2 B_2 O1_2 105(2)
O2_2 B_2 C1_2 111.5(18)
O3_2 B_2 C1_2 116.0(17)
O1_2 B_2 C1_2 107.5(18)
N3_2 O3_2 B_2 115(2)
C31_2 N3_2 O3_2 119(2)
C31_2 N3_2 Fe0C 120(2)
O3_2 N3_2 Fe0C 121.5(18)
N3_2 C31_2 C31_4 112(3)
N3_2 C31_2 C32_2 122(2)
C31_4 C31_2 C32_2 125(3)
C31_2 C32_2 H32A_2 109.5
C31_2 C32_2 H32B_2 109.5
H32A_2 C32_2 H32B_2 109.5
C31_2 C32_2 H32C_2 109.5
H32A_2 C32_2 H32C_2 109.5
H32B_2 C32_2 H32C_2 109.5
N5_2 O1_2 B_2 119(2)
C51_2 N5_2 O1_2 118(2)
C51_2 N5_2 Fe0C 119(2)
O1_2 N5_2 Fe0C 119.6(19)
N5_2 C51_2 C51_4 114(3)
N5_2 C51_2 C52_2 124(2)
C51_4 C51_2 C52_2 122(3)
C51_2 C52_2 H52A_2 109.5
C51_2 C52_2 H52B_2 109.5
H52A_2 C52_2 H52B_2 109.5
C51_2 C52_2 H52C_2 109.5
H52A_2 C52_2 H52C_2 109.5
H52B_2 C52_2 H52C_2 109.5
C3_2 C1_2 C2_2 117.5(18)
C3_2 C1_2 B_2 120.5(17)
C2_2 C1_2 B_2 121.9(17)
C1_2 C2_2 C6_2 123.0(19)
C1_2 C2_2 H2_2 118.5
C6_2 C2_2 H2_2 118.5
C5_2 C6_2 C2_2 118.5(18)
C5_2 C6_2 C14_2 121.9(16)
C2_2 C6_2 C14_2 119.0(16)
C13_2 C14_2 C15_2 115.5(17)
C13_2 C14_2 C6_2 121.2(16)
C15_2 C14_2 C6_2 123.0(17)
C16_2 C15_2 C14_2 120.5(19)
C16_2 C15_2 H15_2 119.7
C14_2 C15_2 H15_2 119.7
N2_2 C16_2 C15_2 124.1(19)
N2_2 C16_2 H16_2 118.0
C15_2 C16_2 H16_2 118.0
C16_2 N2_2 C12_2 113.9(16)
C16_2 N2_2 Pt06 123.0(14)
C12_2 N2_2 Pt06 122.7(14)
N2_2 C12_2 C13_2 125.3(19)
N2_2 C12_2 H12_2 117.3
C13_2 C12_2 H12_2 117.3
C12_2 C13_2 C14_2 120.2(18)
C12_2 C13_2 H13_2 119.9
C14_2 C13_2 H13_2 119.9
C6_2 C5_2 C4_2 117.9(17)
C6_2 C5_2 H5_2 121.0
C4_2 C5_2 H5_2 121.0
C3_2 C4_2 C5_2 120.4(17)
C3_2 C4_2 C9_2 117.5(17)
C5_2 C4_2 C9_2 121.3(17)
C1_2 C3_2 C4_2 121.0(18)
C1_2 C3_2 H3_2 119.5
C4_2 C3_2 H3_2 119.5
C10_2 C9_2 C8_2 119.7(17)
C10_2 C9_2 C4_2 120.3(17)
C8_2 C9_2 C4_2 120.0(17)
C7_2 C8_2 C9_2 115.5(18)
C7_2 C8_2 H8_2 122.2
C9_2 C8_2 H8_2 122.2
N1_2 C7_2 C8_2 125.7(19)
N1_2 C7_2 H7_2 117.2
C8_2 C7_2 H7_2 117.2
C11_2 N1_2 C7_2 117.0(17)
C11_2 N1_2 Pt01 120.5(15)
C7_2 N1_2 Pt01 122.4(14)
N1_2 C11_2 C10_2 123.9(19)
N1_2 C11_2 H11_2 118.0
C10_2 C11_2 H11_2 118.0
C11_2 C10_2 C9_2 117.9(19)
C11_2 C10_2 H10_2 121.0
C9_2 C10_2 H10_2 121.0
C41_3 C42_3 H42A_3 109.5
C41_3 C42_3 H42B_3 109.5
H42A_3 C42_3 H42B_3 109.5
C41_3 C42_3 H42C_3 109.5
H42A_3 C42_3 H42C_3 109.5
H42B_3 C42_3 H42C_3 109.5
N4_3 C41_3 C41_7 114(2)
N4_3 C41_3 C42_3 123(2)
C41_7 C41_3 C42_3 123(3)
C41_3 N4_3 O2_3 118.1(18)
C41_3 N4_3 Fe0A 120.5(19)
O2_3 N4_3 Fe0A 121.4(16)
B_3 O2_3 N4_3 117(2)
O2_3 B_3 O3_3 110(2)
O2_3 B_3 C1_3 113.5(19)
O3_3 B_3 C1_3 112.8(17)
O2_3 B_3 O1_3 108.0(19)
O3_3 B_3 O1_3 104.8(19)
C1_3 B_3 O1_3 106.8(16)
N3_3 O3_3 B_3 115(2)
C31_3 N3_3 O3_3 117.5(19)
C31_3 N3_3 Fe0A 120(2)
O3_3 N3_3 Fe0A 121.1(17)
N3_3 C31_3 C31_7 110(3)
N3_3 C31_3 C32_3 125(2)
C31_7 C31_3 C32_3 125(3)
C31_3 C32_3 H32A_3 109.5
C31_3 C32_3 H32B_3 109.5
H32A_3 C32_3 H32B_3 109.5
C31_3 C32_3 H32C_3 109.5
H32A_3 C32_3 H32C_3 109.5
H32B_3 C32_3 H32C_3 109.5
N5_3 O1_3 B_3 118(2)
C51_3 N5_3 O1_3 116.6(18)
C51_3 N5_3 Fe0A 125(2)
O1_3 N5_3 Fe0A 118.4(16)
N5_3 C51_3 C51_7 109(2)
N5_3 C51_3 C52_3 126(2)
C51_7 C51_3 C52_3 126(2)
C51_3 C52_3 H52A_3 109.5
C51_3 C52_3 H52B_3 109.5
H52A_3 C52_3 H52B_3 109.5
C51_3 C52_3 H52C_3 109.5
H52A_3 C52_3 H52C_3 109.5
H52B_3 C52_3 H52C_3 109.5
C3_3 C1_3 C2_3 117.4(18)
C3_3 C1_3 B_3 120.6(17)
C2_3 C1_3 B_3 122.0(16)
C1_3 C2_3 C6_3 123.7(18)
C1_3 C2_3 H2_3 118.1
C6_3 C2_3 H2_3 118.1
C5_3 C6_3 C2_3 118.5(17)
C5_3 C6_3 C14_3 121.4(17)
C2_3 C6_3 C14_3 119.9(16)
C13_3 C14_3 C15_3 117.2(18)
C13_3 C14_3 C6_3 122.5(18)
C15_3 C14_3 C6_3 120.2(17)
C16_3 C15_3 C14_3 119.6(19)
C16_3 C15_3 H15_3 120.2
C14_3 C15_3 H15_3 120.2
N2_3 C16_3 C15_3 123.0(19)
N2_3 C16_3 H16_3 118.5
C15_3 C16_3 H16_3 118.5
C12_3 N2_3 C16_3 117.2(18)
C12_3 N2_3 Pt05 123.6(17)
C16_3 N2_3 Pt05 119.1(16)
N2_3 C12_3 C13_3 123(2)
N2_3 C12_3 H12_3 118.6
C13_3 C12_3 H12_3 118.6
C14_3 C13_3 C12_3 120(2)
C14_3 C13_3 H13_3 120.0
C12_3 C13_3 H13_3 120.0
C6_3 C5_3 C4_3 118.9(18)
C6_3 C5_3 H5_3 120.6
C4_3 C5_3 H5_3 120.6
C3_3 C4_3 C5_3 120.2(18)
C3_3 C4_3 C9_3 121.0(18)
C5_3 C4_3 C9_3 118.8(17)
C1_3 C3_3 C4_3 121.2(19)
C1_3 C3_3 H3_3 119.4
C4_3 C3_3 H3_3 119.4
C10_3 C9_3 C8_3 119.4(17)
C10_3 C9_3 C4_3 121.9(18)
C8_3 C9_3 C4_3 118.6(17)
C7_3 C8_3 C9_3 117.4(18)
C7_3 C8_3 H8_3 121.3
C9_3 C8_3 H8_3 121.3
N1_3 C7_3 C8_3 124.2(19)
N1_3 C7_3 H7_3 117.9
C8_3 C7_3 H7_3 117.9
C11_3 N1_3 C7_3 117.3(18)
C11_3 N1_3 Pt07 122.1(16)
C7_3 N1_3 Pt07 120.6(16)
N1_3 C11_3 C10_3 125(2)
N1_3 C11_3 H11_3 117.3
C10_3 C11_3 H11_3 117.3
C11_3 C10_3 C9_3 116.3(19)
C11_3 C10_3 H10_3 121.8
C9_3 C10_3 H10_3 121.8
C41_4 C42_4 H42A_4 109.5
C41_4 C42_4 H42B_4 109.5
H42A_4 C42_4 H42B_4 109.5
C41_4 C42_4 H42C_4 109.5
H42A_4 C42_4 H42C_4 109.5
H42B_4 C42_4 H42C_4 109.5
N4_4 C41_4 C41_2 111(2)
N4_4 C41_4 C42_4 124.7(19)
C41_2 C41_4 C42_4 124(2)
C41_4 N4_4 O2_4 115.6(18)
C41_4 N4_4 Fe0C 121.3(19)
O2_4 N4_4 Fe0C 122.6(16)
B_4 O2_4 N4_4 117(2)
O2_4 B_4 O3_4 109(2)
O2_4 B_4 O1_4 107(2)
O3_4 B_4 O1_4 106(2)
O2_4 B_4 C1_4 114.1(19)
O3_4 B_4 C1_4 113.1(17)
O1_4 B_4 C1_4 106.2(18)
N3_4 O3_4 B_4 118(2)
C31_4 N3_4 O3_4 119(2)
C31_4 N3_4 Fe0C 122(2)
O3_4 N3_4 Fe0C 119.4(18)
N3_4 C31_4 C31_2 112(3)
N3_4 C31_4 C32_4 124(2)
C31_2 C31_4 C32_4 124(3)
C31_4 C32_4 H32A_4 109.5
C31_4 C32_4 H32B_4 109.5
H32A_4 C32_4 H32B_4 109.5
C31_4 C32_4 H32C_4 109.5
H32A_4 C32_4 H32C_4 109.5
H32B_4 C32_4 H32C_4 109.5
B_4 O1_4 N5_4 116(2)
C51_4 N5_4 O1_4 116(2)
C51_4 N5_4 Fe0C 123(2)
O1_4 N5_4 Fe0C 119.8(19)
N5_4 C51_4 C51_2 105(3)
N5_4 C51_4 C52_4 123(2)
C51_2 C51_4 C52_4 132(3)
C51_4 C52_4 H52A_4 109.5
C51_4 C52_4 H52B_4 109.5
H52A_4 C52_4 H52B_4 109.5
C51_4 C52_4 H52C_4 109.5
H52A_4 C52_4 H52C_4 109.5
H52B_4 C52_4 H52C_4 109.5
C3_4 C1_4 C2_4 117.4(19)
C3_4 C1_4 B_4 119.8(18)
C2_4 C1_4 B_4 122.7(18)
C1_4 C2_4 C6_4 124(2)
C1_4 C2_4 H2_4 118.0
C6_4 C2_4 H2_4 118.0
C5_4 C6_4 C2_4 117.8(19)
C5_4 C6_4 C14_4 122.6(18)
C2_4 C6_4 C14_4 118.8(18)
C13_4 C14_4 C15_4 115.1(18)
C13_4 C14_4 C6_4 124.1(19)
C15_4 C14_4 C6_4 120.7(19)
C16_4 C15_4 C14_4 120(2)
C16_4 C15_4 H15_4 119.8
C14_4 C15_4 H15_4 119.8
N2_4 C16_4 C15_4 124(2)
N2_4 C16_4 H16_4 117.9
C15_4 C16_4 H16_4 117.9
C12_4 N2_4 C16_4 114.6(18)
C12_4 N2_4 Pt07 121.8(17)
C16_4 N2_4 Pt07 123.5(17)
N2_4 C12_4 C13_4 125(2)
N2_4 C12_4 H12_4 117.7
C13_4 C12_4 H12_4 117.7
C14_4 C13_4 C12_4 121(2)
C14_4 C13_4 H13_4 119.5
C12_4 C13_4 H13_4 119.5
C6_4 C5_4 C4_4 119.2(19)
C6_4 C5_4 H5_4 120.4
C4_4 C5_4 H5_4 120.4
C3_4 C4_4 C5_4 121.1(19)
C3_4 C4_4 C9_4 119.8(19)
C5_4 C4_4 C9_4 119.0(19)
C1_4 C3_4 C4_4 120(2)
C1_4 C3_4 H3_4 119.8
C4_4 C3_4 H3_4 119.8
C10_4 C9_4 C8_4 120.7(18)
C10_4 C9_4 C4_4 120.2(19)
C8_4 C9_4 C4_4 118.8(19)
C7_4 C8_4 C9_4 116.6(19)
C7_4 C8_4 H8_4 121.7
C9_4 C8_4 H8_4 121.7
N1_4 C7_4 C8_4 124(2)
N1_4 C7_4 H7_4 118.0
C8_4 C7_4 H7_4 118.0
C11_4 N1_4 C7_4 117.5(18)
C11_4 N1_4 Pt08 118.9(17)
C7_4 N1_4 Pt08 123.6(17)
N1_4 C11_4 C10_4 126(2)
N1_4 C11_4 H11_4 117.1
C10_4 C11_4 H11_4 117.1
C11_4 C10_4 C9_4 115.4(19)
C11_4 C10_4 H10_4 122.3
C9_4 C10_4 H10_4 122.3
C41_5 C42_5 H42A_5 109.5
C41_5 C42_5 H42B_5 109.5
H42A_5 C42_5 H42B_5 109.5
C41_5 C42_5 H42C_5 109.5
H42A_5 C42_5 H42C_5 109.5
H42B_5 C42_5 H42C_5 109.5
N4_5 C41_5 C41_8 110(3)
N4_5 C41_5 C42_5 124(2)
C41_8 C41_5 C42_5 126(3)
C41_5 N4_5 O2_5 120(2)
C41_5 N4_5 Fe0B 118(2)
O2_5 N4_5 Fe0B 118.8(18)
B_5 O2_5 N4_5 114(2)
O2_5 B_5 O3_5 106(2)
O2_5 B_5 O1_5 107(2)
O3_5 B_5 O1_5 106(2)
O2_5 B_5 C1_5 115.8(18)
O3_5 B_5 C1_5 112.9(19)
O1_5 B_5 C1_5 108.8(18)
N3_5 O3_5 B_5 118(2)
C31_5 N3_5 O3_5 117(2)
C31_5 N3_5 Fe0B 123(2)
O3_5 N3_5 Fe0B 117(2)
N3_5 C31_5 C31_8 111(3)
N3_5 C31_5 C32_5 122(2)
C31_8 C31_5 C32_5 127(3)
C31_5 C32_5 H32A_5 109.5
C31_5 C32_5 H32B_5 109.5
H32A_5 C32_5 H32B_5 109.5
C31_5 C32_5 H32C_5 109.5
H32A_5 C32_5 H32C_5 109.5
H32B_5 C32_5 H32C_5 109.5
N5_5 O1_5 B_5 115(2)
C51_5 N5_5 O1_5 123(2)
C51_5 N5_5 Fe0B 117(3)
O1_5 N5_5 Fe0B 119.6(19)
N5_5 C51_5 C51_8 120(3)
N5_5 C51_5 C52_5 125(2)
C51_8 C51_5 C52_5 116(4)
C51_5 C52_5 H52A_5 109.5
C51_5 C52_5 H52B_5 109.5
H52A_5 C52_5 H52B_5 109.5
C51_5 C52_5 H52C_5 109.5
H52A_5 C52_5 H52C_5 109.5
H52B_5 C52_5 H52C_5 109.5
C3_5 C1_5 C2_5 117.0(19)
C3_5 C1_5 B_5 119.2(17)
C2_5 C1_5 B_5 123.8(17)
C1_5 C2_5 C6_5 123.6(19)
C1_5 C2_5 H2_5 118.2
C6_5 C2_5 H2_5 118.2
C5_5 C6_5 C2_5 118.6(18)
C5_5 C6_5 C14_5 122.0(17)
C2_5 C6_5 C14_5 119.4(17)
C13_5 C14_5 C15_5 116.0(18)
C13_5 C14_5 C6_5 121.5(18)
C15_5 C14_5 C6_5 121.9(18)
C16_5 C15_5 C14_5 121(2)
C16_5 C15_5 H15_5 119.7
C14_5 C15_5 H15_5 119.7
N2_5 C16_5 C15_5 123(2)
N2_5 C16_5 H16_5 118.4
C15_5 C16_5 H16_5 118.4
C12_5 N2_5 C16_5 115.0(18)
C12_5 N2_5 Pt06 123.4(16)
C16_5 N2_5 Pt06 121.6(16)
N2_5 C12_5 C13_5 125.0(19)
N2_5 C12_5 H12_5 117.5
C13_5 C12_5 H12_5 117.5
C14_5 C13_5 C12_5 120.3(19)
C14_5 C13_5 H13_5 119.8
C12_5 C13_5 H13_5 119.8
C6_5 C5_5 C4_5 118.7(18)
C6_5 C5_5 H5_5 120.6
C4_5 C5_5 H5_5 120.6
C3_5 C4_5 C5_5 120.2(18)
C3_5 C4_5 C9_5 119.8(18)
C5_5 C4_5 C9_5 119.9(18)
C1_5 C3_5 C4_5 121.5(19)
C1_5 C3_5 H3_5 119.2
C4_5 C3_5 H3_5 119.2
C10_5 C9_5 C8_5 119.6(17)
C10_5 C9_5 C4_5 120.5(18)
C8_5 C9_5 C4_5 119.8(18)
C7_5 C8_5 C9_5 114.1(19)
C7_5 C8_5 H8_5 122.9
C9_5 C8_5 H8_5 122.9
N1_5 C7_5 C8_5 128(2)
N1_5 C7_5 H7_5 116.0
C8_5 C7_5 H7_5 116.0
C11_5 N1_5 C7_5 114.7(18)
C11_5 N1_5 Pt03 120.8(16)
C7_5 N1_5 Pt03 124.4(16)
N1_5 C11_5 C10_5 125(2)
N1_5 C11_5 H11_5 117.6
C10_5 C11_5 H11_5 117.6
C11_5 C10_5 C9_5 118.7(19)
C11_5 C10_5 H10_5 120.7
C9_5 C10_5 H10_5 120.7
C41_6 C42_6 H42A_6 109.5
C41_6 C42_6 H42B_6 109.5
H42A_6 C42_6 H42B_6 109.5
C41_6 C42_6 H42C_6 109.5
H42A_6 C42_6 H42C_6 109.5
H42B_6 C42_6 H42C_6 109.5
N4_6 C41_6 C41_1 113(3)
N4_6 C41_6 C42_6 124(2)
C41_1 C41_6 C42_6 122(3)
C41_6 N4_6 O2_6 117(2)
C41_6 N4_6 Fe09 119(2)
O2_6 N4_6 Fe09 123.9(19)
B_6 O2_6 N4_6 113(2)
O2_6 B_6 O3_6 108(2)
O2_6 B_6 C1_6 112.4(19)
O3_6 B_6 C1_6 110.5(19)
O2_6 B_6 O1_6 108(2)
O3_6 B_6 O1_6 108(2)
C1_6 B_6 O1_6 110.0(17)
N3_6 O3_6 B_6 117(2)
C31_6 N3_6 O3_6 118(2)
C31_6 N3_6 Fe09 119(2)
O3_6 N3_6 Fe09 121.5(19)
N3_6 C31_6 C31_1 113(3)
N3_6 C31_6 C32_6 121(2)
C31_1 C31_6 C32_6 127(3)
C31_6 C32_6 H32A_6 109.5
C31_6 C32_6 H32B_6 109.5
H32A_6 C32_6 H32B_6 109.5
C31_6 C32_6 H32C_6 109.5
H32A_6 C32_6 H32C_6 109.5
H32B_6 C32_6 H32C_6 109.5
N5_6 O1_6 B_6 116(2)
C51_6 N5_6 O1_6 119.3(19)
C51_6 N5_6 Fe09 122(2)
O1_6 N5_6 Fe09 117.3(17)
N5_6 C51_6 C51_1 110(2)
N5_6 C51_6 C52_6 123(2)
C51_1 C51_6 C52_6 127(3)
C51_6 C52_6 H52A_6 109.5
C51_6 C52_6 H52B_6 109.5
H52A_6 C52_6 H52B_6 109.5
C51_6 C52_6 H52C_6 109.5
H52A_6 C52_6 H52C_6 109.5
H52B_6 C52_6 H52C_6 109.5
C3_6 C1_6 C2_6 119.0(19)
C3_6 C1_6 B_6 117.1(17)
C2_6 C1_6 B_6 123.9(17)
C1_6 C2_6 C6_6 122.6(19)
C1_6 C2_6 H2_6 118.7
C6_6 C2_6 H2_6 118.7
C5_6 C6_6 C2_6 118.5(18)
C5_6 C6_6 C14_6 120.7(17)
C2_6 C6_6 C14_6 120.7(17)
C13_6 C14_6 C15_6 115.3(18)
C13_6 C14_6 C6_6 122.4(17)
C15_6 C14_6 C6_6 122.3(17)
C16_6 C15_6 C14_6 120.3(19)
C16_6 C15_6 H15_6 119.8
C14_6 C15_6 H15_6 119.8
N2_6 C16_6 C15_6 124.3(19)
N2_6 C16_6 H16_6 117.8
C15_6 C16_6 H16_6 117.8
C12_6 N2_6 C16_6 114.3(17)
C12_6 N2_6 Pt04 123.8(15)
C16_6 N2_6 Pt04 121.5(15)
N2_6 C12_6 C13_6 125(2)
N2_6 C12_6 H12_6 117.5
C13_6 C12_6 H12_6 117.5
C12_6 C13_6 C14_6 120.8(19)
C12_6 C13_6 H13_6 119.6
C14_6 C13_6 H13_6 119.6
C6_6 C5_6 C4_6 119.6(18)
C6_6 C5_6 H5_6 120.2
C4_6 C5_6 H5_6 120.2
C3_6 C4_6 C5_6 119.8(18)
C3_6 C4_6 C9_6 120.1(18)
C5_6 C4_6 C9_6 118.9(18)
C1_6 C3_6 C4_6 120.0(18)
C1_6 C3_6 H3_6 120.0
C4_6 C3_6 H3_6 120.0
C10_6 C9_6 C8_6 117.5(17)
C10_6 C9_6 C4_6 122.5(18)
C8_6 C9_6 C4_6 120.0(17)
C7_6 C8_6 C9_6 117.4(19)
C7_6 C8_6 H8_6 121.3
C9_6 C8_6 H8_6 121.3
N1_6 C7_6 C8_6 127(2)
N1_6 C7_6 H7_6 116.7
C8_6 C7_6 H7_6 116.7
C11_6 N1_6 C7_6 114.3(17)
C11_6 N1_6 Pt03 125.6(15)
C7_6 N1_6 Pt03 120.1(15)
N1_6 C11_6 C10_6 126(2)
N1_6 C11_6 H11_6 117.1
C10_6 C11_6 H11_6 117.1
C11_6 C10_6 C9_6 118.3(19)
C11_6 C10_6 H10_6 120.8
C9_6 C10_6 H10_6 120.8
C41_7 C42_7 H42A_7 109.5
C41_7 C42_7 H42B_7 109.5
H42A_7 C42_7 H42B_7 109.5
C41_7 C42_7 H42C_7 109.5
H42A_7 C42_7 H42C_7 109.5
H42B_7 C42_7 H42C_7 109.5
N4_7 C41_7 C41_3 108(2)
N4_7 C41_7 C42_7 121.7(18)
C41_3 C41_7 C42_7 130(2)
C41_7 N4_7 O2_7 118.4(18)
C41_7 N4_7 Fe0A 121.4(18)
O2_7 N4_7 Fe0A 120.2(16)
N4_7 O2_7 B_7 117(2)
O2_7 B_7 O3_7 111(2)
O2_7 B_7 C1_7 112.9(18)
O3_7 B_7 C1_7 113.4(17)
O2_7 B_7 O1_7 107.5(19)
O3_7 B_7 O1_7 105.3(19)
C1_7 B_7 O1_7 106.5(17)
N3_7 O3_7 B_7 114(2)
C31_7 N3_7 O3_7 119(2)
C31_7 N3_7 Fe0A 116(2)
O3_7 N3_7 Fe0A 123.2(19)
N3_7 C31_7 C31_3 115(3)
N3_7 C31_7 C32_7 124(2)
C31_3 C31_7 C32_7 120(3)
C31_7 C32_7 H32A_7 109.5
C31_7 C32_7 H32B_7 109.5
H32A_7 C32_7 H32B_7 109.5
C31_7 C32_7 H32C_7 109.5
H32A_7 C32_7 H32C_7 109.5
H32B_7 C32_7 H32C_7 109.5
N5_7 O1_7 B_7 118(2)
C51_7 N5_7 O1_7 119(2)
C51_7 N5_7 Fe0A 123(2)
O1_7 N5_7 Fe0A 117.5(18)
N5_7 C51_7 C51_3 110(3)
N5_7 C51_7 C52_7 126(2)
C51_3 C51_7 C52_7 124(3)
C51_7 C52_7 H52A_7 109.5
C51_7 C52_7 H52B_7 109.5
H52A_7 C52_7 H52B_7 109.5
C51_7 C52_7 H52C_7 109.5
H52A_7 C52_7 H52C_7 109.5
H52B_7 C52_7 H52C_7 109.5
C3_7 C1_7 C2_7 118.0(19)
C3_7 C1_7 B_7 118.9(17)
C2_7 C1_7 B_7 123.1(17)
C1_7 C2_7 C6_7 123.1(19)
C1_7 C2_7 H2_7 118.5
C6_7 C2_7 H2_7 118.5
C5_7 C6_7 C2_7 119.0(18)
C5_7 C6_7 C14_7 121.1(17)
C2_7 C6_7 C14_7 119.7(17)
C13_7 C14_7 C15_7 116.7(18)
C13_7 C14_7 C6_7 120.1(18)
C15_7 C14_7 C6_7 123.1(18)
C16_7 C15_7 C14_7 118.5(19)
C16_7 C15_7 H15_7 120.8
C14_7 C15_7 H15_7 120.8
N2_7 C16_7 C15_7 124.5(19)
N2_7 C16_7 H16_7 117.7
C15_7 C16_7 H16_7 117.7
C12_7 N2_7 C16_7 115.1(17)
C12_7 N2_7 Pt02 121.1(16)
C16_7 N2_7 Pt02 123.8(16)
N2_7 C12_7 C13_7 124(2)
N2_7 C12_7 H12_7 118.0
C13_7 C12_7 H12_7 118.0
C12_7 C13_7 C14_7 121(2)
C12_7 C13_7 H13_7 119.4
C14_7 C13_7 H13_7 119.4
C6_7 C5_7 C4_7 119.2(18)
C6_7 C5_7 H5_7 120.4
C4_7 C5_7 H5_7 120.4
C3_7 C4_7 C5_7 120.2(18)
C3_7 C4_7 C9_7 119.2(17)
C5_7 C4_7 C9_7 120.7(17)
C1_7 C3_7 C4_7 120.5(19)
C1_7 C3_7 H3_7 119.7
C4_7 C3_7 H3_7 119.7
C10_7 C9_7 C8_7 118.9(17)
C10_7 C9_7 C4_7 122.9(18)
C8_7 C9_7 C4_7 118.2(17)
C7_7 C8_7 C9_7 116.6(19)
C7_7 C8_7 H8_7 121.7
C9_7 C8_7 H8_7 121.7
N1_7 C7_7 C8_7 126(2)
N1_7 C7_7 H7_7 117.2
C8_7 C7_7 H7_7 117.2
C11_7 N1_7 C7_7 115.4(17)
C11_7 N1_7 Pt04 125.3(15)
C7_7 N1_7 Pt04 119.3(16)
N1_7 C11_7 C10_7 126(2)
N1_7 C11_7 H11_7 117.1
C10_7 C11_7 H11_7 117.1
C11_7 C10_7 C9_7 117.6(19)
C11_7 C10_7 H10_7 121.2
C9_7 C10_7 H10_7 121.2
C41_8 C42_8 H42A_8 109.5
C41_8 C42_8 H42B_8 109.5
H42A_8 C42_8 H42B_8 109.5
C41_8 C42_8 H42C_8 109.5
H42A_8 C42_8 H42C_8 109.5
H42B_8 C42_8 H42C_8 109.5
N4_8 C41_8 C41_5 115(3)
N4_8 C41_8 C42_8 123(2)
C41_5 C41_8 C42_8 123(3)
C41_8 N4_8 O2_8 117.7(19)
C41_8 N4_8 Fe0B 120(2)
O2_8 N4_8 Fe0B 121.8(17)
B_8 O2_8 N4_8 118(2)
O2_8 B_8 O3_8 112(2)
O2_8 B_8 C1_8 114.0(18)
O3_8 B_8 C1_8 112.2(19)
O2_8 B_8 O1_8 109(2)
O3_8 B_8 O1_8 103.0(19)
C1_8 B_8 O1_8 105.6(17)
N3_8 O3_8 B_8 117(2)
C31_8 N3_8 O3_8 116.8(19)
C31_8 N3_8 Fe0B 122(2)
O3_8 N3_8 Fe0B 120.9(17)
N3_8 C31_8 C31_5 109(3)
N3_8 C31_8 C32_8 122(2)
C31_5 C31_8 C32_8 129(3)
C31_8 C32_8 H32A_8 109.5
C31_8 C32_8 H32B_8 109.5
H32A_8 C32_8 H32B_8 109.5
C31_8 C32_8 H32C_8 109.5
H32A_8 C32_8 H32C_8 109.5
H32B_8 C32_8 H32C_8 109.5
N5_8 O1_8 B_8 115(2)
C51_8 N5_8 O1_8 116(2)
C51_8 N5_8 Fe0B 124(2)
O1_8 N5_8 Fe0B 119.2(19)
N5_8 C51_8 C51_5 103(3)
N5_8 C51_8 C52_8 121(2)
C51_5 C51_8 C52_8 136(4)
C51_8 C52_8 H52A_8 109.5
C51_8 C52_8 H52B_8 109.5
H52A_8 C52_8 H52B_8 109.5
C51_8 C52_8 H52C_8 109.5
H52A_8 C52_8 H52C_8 109.5
H52B_8 C52_8 H52C_8 109.5
C3_8 C1_8 C2_8 118.6(19)
C3_8 C1_8 B_8 117.6(17)
C2_8 C1_8 B_8 123.7(17)
C1_8 C2_8 C6_8 122.5(19)
C1_8 C2_8 H2_8 118.8
C6_8 C2_8 H2_8 118.8
C5_8 C6_8 C2_8 118.9(18)
C5_8 C6_8 C14_8 119.0(17)
C2_8 C6_8 C14_8 121.8(18)
C13_8 C14_8 C15_8 116.9(18)
C13_8 C14_8 C6_8 120.9(18)
C15_8 C14_8 C6_8 121.2(18)
C16_8 C15_8 C14_8 120(2)
C16_8 C15_8 H15_8 119.8
C14_8 C15_8 H15_8 119.8
N2_8 C16_8 C15_8 122(2)
N2_8 C16_8 H16_8 118.8
C15_8 C16_8 H16_8 118.8
C12_8 N2_8 C16_8 116.0(18)
C12_8 N2_8 Pt08 123.6(17)
C16_8 N2_8 Pt08 120.1(17)
N2_8 C12_8 C13_8 125(2)
N2_8 C12_8 H12_8 117.4
C13_8 C12_8 H12_8 117.4
C14_8 C13_8 C12_8 119(2)
C14_8 C13_8 H13_8 120.7
C12_8 C13_8 H13_8 120.7
C6_8 C5_8 C4_8 118.8(19)
C6_8 C5_8 H5_8 120.6
C4_8 C5_8 H5_8 120.6
C3_8 C4_8 C5_8 120.7(18)
C3_8 C4_8 C9_8 118.6(18)
C5_8 C4_8 C9_8 120.7(18)
C1_8 C3_8 C4_8 119.9(19)
C1_8 C3_8 H3_8 120.1
C4_8 C3_8 H3_8 120.1
C10_8 C9_8 C8_8 119.5(18)
C10_8 C9_8 C4_8 120.5(19)
C8_8 C9_8 C4_8 119.9(18)
C7_8 C8_8 C9_8 115.7(19)
C7_8 C8_8 H8_8 122.1
C9_8 C8_8 H8_8 122.1
N1_8 C7_8 C8_8 128(2)
N1_8 C7_8 H7_8 116.2
C8_8 C7_8 H7_8 116.2
C11_8 N1_8 C7_8 112.9(18)
C11_8 N1_8 Pt02 123.2(17)
C7_8 N1_8 Pt02 123.1(17)
N1_8 C11_8 C10_8 127(2)
N1_8 C11_8 H11_8 116.4
C10_8 C11_8 H11_8 116.4
C11_8 C10_8 C9_8 115.8(19)
C11_8 C10_8 H10_8 122.1
C9_8 C10_8 H10_8 122.1
C9_9 C8_9 C7_9 123(2)
C9_9 C8_9 H8_9 118.7
C7_9 C8_9 H8_9 118.7
C10_9 C9_9 C8_9 119(2)
C10_9 C9_9 H9_9 120.7
C8_9 C9_9 H9_9 120.7
C9_9 C10_9 C11_9 123(2)
C9_9 C10_9 H10_9 118.4
C11_9 C10_9 H10_9 118.4
C12_9 C11_9 C10_9 114(2)
C12_9 C11_9 H11_9 123.0
C10_9 C11_9 H11_9 123.0
C12_9 C7_9 C8_9 115.8(19)
C12_9 C7_9 P1_9 122.7(17)
C8_9 C7_9 P1_9 119.5(17)
C7_9 C12_9 C11_9 126(2)
C7_9 C12_9 H12_9 117.2
C11_9 C12_9 H12_9 117.2
C7_9 P1_9 C01_9 104.3(10)
C7_9 P1_9 C6_9 103.6(11)
C01_9 P1_9 C6_9 102.1(12)
C7_9 P1_9 Pt01 114.7(9)
C01_9 P1_9 Pt01 119.2(10)
C6_9 P1_9 Pt01 111.2(9)
C5_9 C6_9 C1_9 122(2)
C5_9 C6_9 P1_9 117.2(18)
C1_9 C6_9 P1_9 119.8(18)
C6_9 C1_9 C2_9 114(2)
C6_9 C1_9 H1_9 123.2
C2_9 C1_9 H1_9 123.2
C3_9 C2_9 C1_9 126(2)
C3_9 C2_9 H2_9 117.1
C1_9 C2_9 H2_9 117.1
C2_9 C3_9 C4_9 121(3)
C2_9 C3_9 H3_9 119.5
C4_9 C3_9 H3_9 119.5
C3_9 C4_9 C5_9 116(2)
C3_9 C4_9 H4_9 122.2
C5_9 C4_9 H4_9 122.2
C6_9 C5_9 C4_9 122(2)
C6_9 C5_9 H5_9 119.1
C4_9 C5_9 H5_9 119.1
C02_9 C01_9 P1_9 111.7(15)
C02_9 C01_9 H01A_9 109.3
P1_9 C01_9 H01A_9 109.3
C02_9 C01_9 H01B_9 109.3
P1_9 C01_9 H01B_9 109.3
H01A_9 C01_9 H01B_9 107.9
C03_9 C02_9 C01_9 116(2)
C03_9 C02_9 H02A_9 108.3
C01_9 C02_9 H02A_9 108.3
C03_9 C02_9 H02B_9 108.3
C01_9 C02_9 H02B_9 108.3
H02A_9 C02_9 H02B_9 107.4
C02_9 C03_9 P2_9 115.5(16)
C02_9 C03_9 H03A_9 108.4
P2_9 C03_9 H03A_9 108.4
C02_9 C03_9 H03B_9 108.4
P2_9 C03_9 H03B_9 108.4
H03A_9 C03_9 H03B_9 107.5
C19_9 P2_9 C13_9 103.5(11)
C19_9 P2_9 C03_9 103.1(11)
C13_9 P2_9 C03_9 103.9(12)
C19_9 P2_9 Pt01 113.6(11)
C13_9 P2_9 Pt01 115.6(10)
C03_9 P2_9 Pt01 115.5(9)
C20_9 C19_9 C24_9 118(2)
C20_9 C19_9 P2_9 119(2)
C24_9 C19_9 P2_9 120.8(19)
C19_9 C20_9 C21_9 125(2)
C19_9 C20_9 H20_9 117.3
C21_9 C20_9 H20_9 117.3
C22_9 C21_9 C20_9 115(3)
C22_9 C21_9 H21_9 122.7
C20_9 C21_9 H21_9 122.7
C21_9 C22_9 C23_9 123(3)
C21_9 C22_9 H22_9 118.4
C23_9 C22_9 H22_9 118.4
C22_9 C23_9 C24_9 121(3)
C22_9 C23_9 H23_9 119.3
C24_9 C23_9 H23_9 119.3
C19_9 C24_9 C23_9 117(2)
C19_9 C24_9 H24_9 121.4
C23_9 C24_9 H24_9 121.4
C14_9 C13_9 C18_9 127(2)
C14_9 C13_9 P2_9 115(2)
C18_9 C13_9 P2_9 117(2)
C13_9 C14_9 C15_9 119(2)
C13_9 C14_9 H14_9 120.7
C15_9 C14_9 H14_9 120.7
C16_9 C15_9 C14_9 114(3)
C16_9 C15_9 H15_9 123.0
C14_9 C15_9 H15_9 123.0
C17_9 C16_9 C15_9 123(3)
C17_9 C16_9 H16_9 118.5
C15_9 C16_9 H16_9 118.5
C16_9 C17_9 C18_9 125(3)
C16_9 C17_9 H17_9 117.4
C18_9 C17_9 H17_9 117.4
C13_9 C18_9 C17_9 112(2)
C13_9 C18_9 H18_9 124.0
C17_9 C18_9 H18_9 124.0
C9_10 C8_10 C7_10 124(2)
C9_10 C8_10 H8_10 118.1
C7_10 C8_10 H8_10 118.1
C10_10 C9_10 C8_10 116(2)
C10_10 C9_10 H9_10 121.8
C8_10 C9_10 H9_10 121.8
C9_10 C10_10 C11_10 124(2)
C9_10 C10_10 H10_10 117.9
C11_10 C10_10 H10_10 117.9
C12_10 C11_10 C10_10 114(2)
C12_10 C11_10 H11_10 122.9
C10_10 C11_10 H11_10 122.9
C12_10 C7_10 C8_10 117(2)
C12_10 C7_10 P1_10 123.5(19)
C8_10 C7_10 P1_10 118.9(18)
C7_10 C12_10 C11_10 124(2)
C7_10 C12_10 H12_10 117.9
C11_10 C12_10 H12_10 117.9
C7_10 P1_10 C01_10 105.5(11)
C7_10 P1_10 C6_10 103.8(11)
C01_10 P1_10 C6_10 106.2(11)
C7_10 P1_10 Pt06 110.2(10)
C01_10 P1_10 Pt06 116.4(10)
C6_10 P1_10 Pt06 113.6(9)
C5_10 C6_10 C1_10 122.1(19)
C5_10 C6_10 P1_10 118.7(17)
C1_10 C6_10 P1_10 118.7(17)
C6_10 C1_10 C2_10 115(2)
C6_10 C1_10 H1_10 122.5
C2_10 C1_10 H1_10 122.5
C3_10 C2_10 C1_10 124(2)
C3_10 C2_10 H2_10 118.0
C1_10 C2_10 H2_10 118.0
C2_10 C3_10 C4_10 122(2)
C2_10 C3_10 H3_10 119.2
C4_10 C3_10 H3_10 119.2
C3_10 C4_10 C5_10 116(2)
C3_10 C4_10 H4_10 121.8
C5_10 C4_10 H4_10 121.8
C6_10 C5_10 C4_10 120(2)
C6_10 C5_10 H5_10 120.2
C4_10 C5_10 H5_10 120.2
C02_10 C01_10 P1_10 114.2(16)
C02_10 C01_10 H01A_10 108.7
P1_10 C01_10 H01A_10 108.7
C02_10 C01_10 H01B_10 108.7
P1_10 C01_10 H01B_10 108.7
H01A_10 C01_10 H01B_10 107.6
C03_10 C02_10 C01_10 114(2)
C03_10 C02_10 H02A_10 108.7
C01_10 C02_10 H02A_10 108.7
C03_10 C02_10 H02B_10 108.7
C01_10 C02_10 H02B_10 108.7
H02A_10 C02_10 H02B_10 107.6
C02_10 C03_10 P2_10 114.2(18)
C02_10 C03_10 H03A_10 108.7
P2_10 C03_10 H03A_10 108.7
C02_10 C03_10 H03B_10 108.7
P2_10 C03_10 H03B_10 108.7
H03A_10 C03_10 H03B_10 107.6
C19_10 P2_10 C03_10 102.1(11)
C19_10 P2_10 C13_10 104.4(11)
C03_10 P2_10 C13_10 106.2(12)
C19_10 P2_10 Pt06 110.4(10)
C03_10 P2_10 Pt06 117.2(10)
C13_10 P2_10 Pt06 115.0(9)
C20_10 C19_10 C24_10 119(2)
C20_10 C19_10 P2_10 122(2)
C24_10 C19_10 P2_10 118.9(19)
C19_10 C20_10 C21_10 125(2)
C19_10 C20_10 H20_10 117.4
C21_10 C20_10 H20_10 117.4
C22_10 C21_10 C20_10 113(2)
C22_10 C21_10 H21_10 123.5
C20_10 C21_10 H21_10 123.5
C21_10 C22_10 C23_10 126(3)
C21_10 C22_10 H22_10 117.1
C23_10 C22_10 H22_10 117.1
C22_10 C23_10 C24_10 120(3)
C22_10 C23_10 H23_10 120.2
C24_10 C23_10 H23_10 120.2
C19_10 C24_10 C23_10 117(2)
C19_10 C24_10 H24_10 121.6
C23_10 C24_10 H24_10 121.6
C14_10 C13_10 C18_10 127(2)
C14_10 C13_10 P2_10 114.5(19)
C18_10 C13_10 P2_10 118.6(19)
C13_10 C14_10 C15_10 117(2)
C13_10 C14_10 H14_10 121.5
C15_10 C14_10 H14_10 121.5
C16_10 C15_10 C14_10 116(2)
C16_10 C15_10 H15_10 122.0
C14_10 C15_10 H15_10 122.0
C17_10 C16_10 C15_10 122(3)
C17_10 C16_10 H16_10 118.9
C15_10 C16_10 H16_10 118.9
C16_10 C17_10 C18_10 125(3)
C16_10 C17_10 H17_10 117.6
C18_10 C17_10 H17_10 117.6
C13_10 C18_10 C17_10 113(2)
C13_10 C18_10 H18_10 123.6
C17_10 C18_10 H18_10 123.6
C9_11 C8_11 C7_11 124(2)
C9_11 C8_11 H8_11 118.1
C7_11 C8_11 H8_11 118.1
C10_11 C9_11 C8_11 116(3)
C10_11 C9_11 H9_11 122.0
C8_11 C9_11 H9_11 122.0
C9_11 C10_11 C11_11 125(3)
C9_11 C10_11 H10_11 117.5
C11_11 C10_11 H10_11 117.5
C12_11 C11_11 C10_11 114(2)
C12_11 C11_11 H11_11 123.0
C10_11 C11_11 H11_11 123.0
C12_11 C7_11 C8_11 116(2)
C12_11 C7_11 P1_11 123(2)
C8_11 C7_11 P1_11 120(2)
C7_11 C12_11 C11_11 125(2)
C7_11 C12_11 H12_11 117.5
C11_11 C12_11 H12_11 117.5
C7_11 P1_11 C01_11 106.5(13)
C7_11 P1_11 C6_11 104.1(12)
C01_11 P1_11 C6_11 103.0(13)
C7_11 P1_11 Pt08 114.4(11)
C01_11 P1_11 Pt08 116.1(12)
C6_11 P1_11 Pt08 111.4(13)
C5_11 C6_11 C1_11 123(2)
C5_11 C6_11 P1_11 117.1(19)
C1_11 C6_11 P1_11 119.6(19)
C6_11 C1_11 C2_11 113(2)
C6_11 C1_11 H1_11 123.7
C2_11 C1_11 H1_11 123.7
C3_11 C2_11 C1_11 125(3)
C3_11 C2_11 H2_11 117.6
C1_11 C2_11 H2_11 117.6
C2_11 C3_11 C4_11 123(3)
C2_11 C3_11 H3_11 118.5
C4_11 C3_11 H3_11 118.5
C3_11 C4_11 C5_11 114(2)
C3_11 C4_11 H4_11 123.0
C5_11 C4_11 H4_11 123.0
C6_11 C5_11 C4_11 121(2)
C6_11 C5_11 H5_11 119.3
C4_11 C5_11 H5_11 119.3
C02_11 C01_11 P1_11 113.0(18)
C02_11 C01_11 H01A_11 109.0
P1_11 C01_11 H01A_11 109.0
C02_11 C01_11 H01B_11 109.0
P1_11 C01_11 H01B_11 109.0
H01A_11 C01_11 H01B_11 107.8
C03_11 C02_11 C01_11 117(2)
C03_11 C02_11 H02A_11 108.1
C01_11 C02_11 H02A_11 108.1
C03_11 C02_11 H02B_11 108.1
C01_11 C02_11 H02B_11 108.1
H02A_11 C02_11 H02B_11 107.3
C02_11 C03_11 P2_11 118(2)
C02_11 C03_11 H03A_11 107.9
P2_11 C03_11 H03A_11 107.9
C02_11 C03_11 H03B_11 107.9
P2_11 C03_11 H03B_11 107.9
H03A_11 C03_11 H03B_11 107.2
C19_11 P2_11 C03_11 106.3(13)
C19_11 P2_11 C13_11 107.4(13)
C03_11 P2_11 C13_11 105.3(12)
C19_11 P2_11 Pt08 113.4(12)
C03_11 P2_11 Pt08 112.9(12)
C13_11 P2_11 Pt08 110.9(10)
C20_11 C19_11 C24_11 121(2)
C20_11 C19_11 P2_11 121(2)
C24_11 C19_11 P2_11 118(2)
C19_11 C20_11 C21_11 125(2)
C19_11 C20_11 H20_11 117.3
C21_11 C20_11 H20_11 117.3
C22_11 C21_11 C20_11 112(3)
C22_11 C21_11 H21_11 124.2
C20_11 C21_11 H21_11 124.2
C21_11 C22_11 C23_11 126(3)
C21_11 C22_11 H22_11 116.8
C23_11 C22_11 H22_11 116.8
C22_11 C23_11 C24_11 121(3)
C22_11 C23_11 H23_11 119.4
C24_11 C23_11 H23_11 119.4
C19_11 C24_11 C23_11 114(2)
C19_11 C24_11 H24_11 122.8
C23_11 C24_11 H24_11 122.8
C14_11 C13_11 C18_11 127(2)
C14_11 C13_11 P2_11 115(2)
C18_11 C13_11 P2_11 117(2)
C13_11 C14_11 C15_11 119(2)
C13_11 C14_11 H14_11 120.7
C15_11 C14_11 H14_11 120.7
C16_11 C15_11 C14_11 114(3)
C16_11 C15_11 H15_11 122.9
C14_11 C15_11 H15_11 122.9
C17_11 C16_11 C15_11 122(3)
C17_11 C16_11 H16_11 118.9
C15_11 C16_11 H16_11 118.9
C16_11 C17_11 C18_11 127(3)
C16_11 C17_11 H17_11 116.7
C18_11 C17_11 H17_11 116.7
C13_11 C18_11 C17_11 111(2)
C13_11 C18_11 H18_11 124.6
C17_11 C18_11 H18_11 124.6
C9_12 C8_12 C7_12 124(2)
C9_12 C8_12 H8_12 118.1
C7_12 C8_12 H8_12 118.1
C10_12 C9_12 C8_12 118(2)
C10_12 C9_12 H9_12 121.0
C8_12 C9_12 H9_12 121.0
C9_12 C10_12 C11_12 122(2)
C9_12 C10_12 H10_12 119.1
C11_12 C10_12 H10_12 119.1
C12_12 C11_12 C10_12 115(2)
C12_12 C11_12 H11_12 122.4
C10_12 C11_12 H11_12 122.4
C12_12 C7_12 C8_12 115.2(18)
C12_12 C7_12 P1_12 122.4(17)
C8_12 C7_12 P1_12 122.4(16)
C7_12 C12_12 C11_12 125(2)
C7_12 C12_12 H12_12 117.6
C11_12 C12_12 H12_12 117.6
C7_12 P1_12 C01_12 108.6(11)
C7_12 P1_12 C6_12 103.2(11)
C01_12 P1_12 C6_12 105.3(11)
C7_12 P1_12 Pt02 114.0(8)
C01_12 P1_12 Pt02 114.3(9)
C6_12 P1_12 Pt02 110.5(10)
C5_12 C6_12 C1_12 123(2)
C5_12 C6_12 P1_12 119.0(18)
C1_12 C6_12 P1_12 118.2(18)
C6_12 C1_12 C2_12 114(2)
C6_12 C1_12 H1_12 123.1
C2_12 C1_12 H1_12 123.1
C3_12 C2_12 C1_12 125(2)
C3_12 C2_12 H2_12 117.7
C1_12 C2_12 H2_12 117.7
C2_12 C3_12 C4_12 122(3)
C2_12 C3_12 H3_12 118.8
C4_12 C3_12 H3_12 118.8
C3_12 C4_12 C5_12 115(2)
C3_12 C4_12 H4_12 122.4
C5_12 C4_12 H4_12 122.4
C6_12 C5_12 C4_12 121(2)
C6_12 C5_12 H5_12 119.3
C4_12 C5_12 H5_12 119.3
C02_12 C01_12 P1_12 112.2(16)
C02_12 C01_12 H01A_12 109.2
P1_12 C01_12 H01A_12 109.2
C02_12 C01_12 H01B_12 109.2
P1_12 C01_12 H01B_12 109.2
H01A_12 C01_12 H01B_12 107.9
C03_12 C02_12 C01_12 114(2)
C03_12 C02_12 H02A_12 108.8
C01_12 C02_12 H02A_12 108.8
C03_12 C02_12 H02B_12 108.8
C01_12 C02_12 H02B_12 108.8
H02A_12 C02_12 H02B_12 107.6
C02_12 C03_12 P2_12 114.0(17)
C02_12 C03_12 H03A_12 108.8
P2_12 C03_12 H03A_12 108.8
C02_12 C03_12 H03B_12 108.8
P2_12 C03_12 H03B_12 108.8
H03A_12 C03_12 H03B_12 107.7
C19_12 P2_12 C03_12 108.4(12)
C19_12 P2_12 C13_12 105.6(11)
C03_12 P2_12 C13_12 105.0(11)
C19_12 P2_12 Pt02 113.7(10)
C03_12 P2_12 Pt02 116.8(10)
C13_12 P2_12 Pt02 106.4(9)
C20_12 C19_12 C24_12 120(2)
C20_12 C19_12 P2_12 119(2)
C24_12 C19_12 P2_12 120.2(19)
C19_12 C20_12 C21_12 124(2)
C19_12 C20_12 H20_12 118.0
C21_12 C20_12 H20_12 118.0
C22_12 C21_12 C20_12 113(3)
C22_12 C21_12 H21_12 123.3
C20_12 C21_12 H21_12 123.3
C21_12 C22_12 C23_12 126(3)
C21_12 C22_12 H22_12 117.0
C23_12 C22_12 H22_12 117.0
C22_12 C23_12 C24_12 119(3)
C22_12 C23_12 H23_12 120.3
C24_12 C23_12 H23_12 120.3
C19_12 C24_12 C23_12 117(2)
C19_12 C24_12 H24_12 121.7
C23_12 C24_12 H24_12 121.7
C14_12 C13_12 C18_12 129(2)
C14_12 C13_12 P2_12 114.3(19)
C18_12 C13_12 P2_12 117.1(18)
C13_12 C14_12 C15_12 116(2)
C13_12 C14_12 H14_12 122.0
C15_12 C14_12 H14_12 122.0
C16_12 C15_12 C14_12 115(2)
C16_12 C15_12 H15_12 122.3
C14_12 C15_12 H15_12 122.3
C17_12 C16_12 C15_12 123(3)
C17_12 C16_12 H16_12 118.3
C15_12 C16_12 H16_12 118.3
C16_12 C17_12 C18_12 124(3)
C16_12 C17_12 H17_12 117.9
C18_12 C17_12 H17_12 117.9
C13_12 C18_12 C17_12 113(2)
C13_12 C18_12 H18_12 123.7
C17_12 C18_12 H18_12 123.7
C9_13 C8_13 C7_13 122(2)
C9_13 C8_13 H8_13 118.8
C7_13 C8_13 H8_13 118.8
C10_13 C9_13 C8_13 118(3)
C10_13 C9_13 H9_13 120.8
C8_13 C9_13 H9_13 120.8
C9_13 C10_13 C11_13 123(3)
C9_13 C10_13 H10_13 118.6
C11_13 C10_13 H10_13 118.6
C12_13 C11_13 C10_13 115(2)
C12_13 C11_13 H11_13 122.6
C10_13 C11_13 H11_13 122.6
C12_13 C7_13 C8_13 116(2)
C12_13 C7_13 P1_13 123(2)
C8_13 C7_13 P1_13 120(2)
C7_13 C12_13 C11_13 125(2)
C7_13 C12_13 H12_13 117.3
C11_13 C12_13 H12_13 117.3
C7_13 P1_13 C01_13 108.4(13)
C7_13 P1_13 C6_13 103.3(12)
C01_13 P1_13 C6_13 103.3(12)
C7_13 P1_13 Pt03 115.9(10)
C01_13 P1_13 Pt03 114.3(11)
C6_13 P1_13 Pt03 110.4(12)
C5_13 C6_13 C1_13 124(2)
C5_13 C6_13 P1_13 117.0(19)
C1_13 C6_13 P1_13 119.3(19)
C6_13 C1_13 C2_13 114(2)
C6_13 C1_13 H1_13 123.2
C2_13 C1_13 H1_13 123.2
C3_13 C2_13 C1_13 124(2)
C3_13 C2_13 H2_13 118.2
C1_13 C2_13 H2_13 118.2
C2_13 C3_13 C4_13 124(3)
C2_13 C3_13 H3_13 118.0
C4_13 C3_13 H3_13 118.0
C3_13 C4_13 C5_13 114(2)
C3_13 C4_13 H4_13 122.9
C5_13 C4_13 H4_13 122.9
C6_13 C5_13 C4_13 121(2)
C6_13 C5_13 H5_13 119.6
C4_13 C5_13 H5_13 119.6
C02_13 C01_13 P1_13 116.2(18)
C02_13 C01_13 H01A_13 108.2
P1_13 C01_13 H01A_13 108.2
C02_13 C01_13 H01B_13 108.2
P1_13 C01_13 H01B_13 108.2
H01A_13 C01_13 H01B_13 107.4
C03_13 C02_13 C01_13 116(2)
C03_13 C02_13 H02A_13 108.4
C01_13 C02_13 H02A_13 108.4
C03_13 C02_13 H02B_13 108.4
C01_13 C02_13 H02B_13 108.4
H02A_13 C02_13 H02B_13 107.4
C02_13 C03_13 P2_13 114.1(17)
C02_13 C03_13 H03A_13 108.7
P2_13 C03_13 H03A_13 108.7
C02_13 C03_13 H03B_13 108.7
P2_13 C03_13 H03B_13 108.7
H03A_13 C03_13 H03B_13 107.6
C19_13 P2_13 C03_13 103.4(12)
C19_13 P2_13 C13_13 105.9(11)
C03_13 P2_13 C13_13 103.3(11)
C19_13 P2_13 Pt03 111.9(9)
C03_13 P2_13 Pt03 119.7(10)
C13_13 P2_13 Pt03 111.4(9)
C20_13 C19_13 C24_13 119(2)
C20_13 C19_13 P2_13 122(2)
C24_13 C19_13 P2_13 118.7(18)
C19_13 C20_13 C21_13 126(2)
C19_13 C20_13 H20_13 117.1
C21_13 C20_13 H20_13 117.1
C22_13 C21_13 C20_13 114(2)
C22_13 C21_13 H21_13 123.2
C20_13 C21_13 H21_13 123.2
C21_13 C22_13 C23_13 124(3)
C21_13 C22_13 H22_13 118.1
C23_13 C22_13 H22_13 118.1
C22_13 C23_13 C24_13 121(2)
C22_13 C23_13 H23_13 119.3
C24_13 C23_13 H23_13 119.3
C19_13 C24_13 C23_13 116(2)
C19_13 C24_13 H24_13 122.0
C23_13 C24_13 H24_13 122.0
C14_13 C13_13 C18_13 128(2)
C14_13 C13_13 P2_13 116.4(19)
C18_13 C13_13 P2_13 116.0(19)
C13_13 C14_13 C15_13 117(2)
C13_13 C14_13 H14_13 121.5
C15_13 C14_13 H14_13 121.5
C16_13 C15_13 C14_13 115(2)
C16_13 C15_13 H15_13 122.4
C14_13 C15_13 H15_13 122.4
C17_13 C16_13 C15_13 123(3)
C17_13 C16_13 H16_13 118.5
C15_13 C16_13 H16_13 118.5
C16_13 C17_13 C18_13 125(3)
C16_13 C17_13 H17_13 117.7
C18_13 C17_13 H17_13 117.7
C13_13 C18_13 C17_13 112(2)
C13_13 C18_13 H18_13 123.8
C17_13 C18_13 H18_13 123.8
C9_14 C8_14 C7_14 121(2)
C9_14 C8_14 H8_14 119.5
C7_14 C8_14 H8_14 119.5
C10_14 C9_14 C8_14 119(2)
C10_14 C9_14 H9_14 120.6
C8_14 C9_14 H9_14 120.6
C9_14 C10_14 C11_14 124(2)
C9_14 C10_14 H10_14 117.9
C11_14 C10_14 H10_14 117.9
C12_14 C11_14 C10_14 113(2)
C12_14 C11_14 H11_14 123.4
C10_14 C11_14 H11_14 123.4
C12_14 C7_14 C8_14 117.0(19)
C12_14 C7_14 P1_14 121.9(18)
C8_14 C7_14 P1_14 121.1(18)
C7_14 C12_14 C11_14 126(2)
C7_14 C12_14 H12_14 117.2
C11_14 C12_14 H12_14 117.2
C7_14 P1_14 C01_14 108.0(12)
C7_14 P1_14 C6_14 103.4(11)
C01_14 P1_14 C6_14 104.5(11)
C7_14 P1_14 Pt04 112.8(9)
C01_14 P1_14 Pt04 115.9(10)
C6_14 P1_14 Pt04 111.1(10)
C5_14 C6_14 C1_14 122(2)
C5_14 C6_14 P1_14 116.2(18)
C1_14 C6_14 P1_14 120.9(18)
C6_14 C1_14 C2_14 115(2)
C6_14 C1_14 H1_14 122.7
C2_14 C1_14 H1_14 122.7
C3_14 C2_14 C1_14 124(2)
C3_14 C2_14 H2_14 117.8
C1_14 C2_14 H2_14 117.8
C2_14 C3_14 C4_14 122(3)
C2_14 C3_14 H3_14 119.0
C4_14 C3_14 H3_14 119.0
C3_14 C4_14 C5_14 115(2)
C3_14 C4_14 H4_14 122.4
C5_14 C4_14 H4_14 122.4
C6_14 C5_14 C4_14 122(2)
C6_14 C5_14 H5_14 119.2
C4_14 C5_14 H5_14 119.2
C02_14 C01_14 P1_14 114.4(16)
C02_14 C01_14 H01A_14 108.7
P1_14 C01_14 H01A_14 108.7
C02_14 C01_14 H01B_14 108.7
P1_14 C01_14 H01B_14 108.7
H01A_14 C01_14 H01B_14 107.6
C03_14 C02_14 C01_14 114(2)
C03_14 C02_14 H02A_14 108.7
C01_14 C02_14 H02A_14 108.7
C03_14 C02_14 H02B_14 108.7
C01_14 C02_14 H02B_14 108.7
H02A_14 C02_14 H02B_14 107.6
C02_14 C03_14 P2_14 116.5(17)
C02_14 C03_14 H03A_14 108.2
P2_14 C03_14 H03A_14 108.2
C02_14 C03_14 H03B_14 108.2
P2_14 C03_14 H03B_14 108.2
H03A_14 C03_14 H03B_14 107.3
C19_14 P2_14 C03_14 104.6(11)
C19_14 P2_14 C13_14 104.4(10)
C03_14 P2_14 C13_14 102.5(11)
C19_14 P2_14 Pt04 115.1(8)
C03_14 P2_14 Pt04 115.5(9)
C13_14 P2_14 Pt04 113.3(9)
C20_14 C19_14 C24_14 118.7(19)
C20_14 C19_14 P2_14 121.2(17)
C24_14 C19_14 P2_14 119.8(16)
C19_14 C20_14 C21_14 127(2)
C19_14 C20_14 H20_14 116.7
C21_14 C20_14 H20_14 116.7
C22_14 C21_14 C20_14 113(2)
C22_14 C21_14 H21_14 123.5
C20_14 C21_14 H21_14 123.5
C21_14 C22_14 C23_14 124(2)
C21_14 C22_14 H22_14 118.0
C23_14 C22_14 H22_14 118.0
C22_14 C23_14 C24_14 122(2)
C22_14 C23_14 H23_14 119.0
C24_14 C23_14 H23_14 119.0
C19_14 C24_14 C23_14 116(2)
C19_14 C24_14 H24_14 122.2
C23_14 C24_14 H24_14 122.2
C14_14 C13_14 C18_14 126(2)
C14_14 C13_14 P2_14 116.5(19)
C18_14 C13_14 P2_14 118.0(18)
C13_14 C14_14 C15_14 118(2)
C13_14 C14_14 H14_14 121.0
C15_14 C14_14 H14_14 121.0
C16_14 C15_14 C14_14 115(2)
C16_14 C15_14 H15_14 122.3
C14_14 C15_14 H15_14 122.3
C17_14 C16_14 C15_14 122(3)
C17_14 C16_14 H16_14 118.8
C15_14 C16_14 H16_14 118.8
C16_14 C17_14 C18_14 124(3)
C16_14 C17_14 H17_14 118.1
C18_14 C17_14 H17_14 118.1
C13_14 C18_14 C17_14 114(2)
C13_14 C18_14 H18_14 122.9
C17_14 C18_14 H18_14 122.9
C9_15 C8_15 C7_15 123(2)
C9_15 C8_15 H8_15 118.4
C7_15 C8_15 H8_15 118.4
C10_15 C9_15 C8_15 118(3)
C10_15 C9_15 H9_15 121.1
C8_15 C9_15 H9_15 121.1
C9_15 C10_15 C11_15 122(3)
C9_15 C10_15 H10_15 118.8
C11_15 C10_15 H10_15 118.8
C12_15 C11_15 C10_15 115(2)
C12_15 C11_15 H11_15 122.4
C10_15 C11_15 H11_15 122.4
C12_15 C7_15 C8_15 116(2)
C12_15 C7_15 P1_15 123(2)
C8_15 C7_15 P1_15 120.3(19)
C7_15 C12_15 C11_15 125(2)
C7_15 C12_15 H12_15 117.4
C11_15 C12_15 H12_15 117.4
C7_15 P1_15 C01_15 107.4(12)
C7_15 P1_15 C6_15 102.0(11)
C01_15 P1_15 C6_15 105.3(11)
C7_15 P1_15 Pt05 113.3(10)
C01_15 P1_15 Pt05 113.5(11)
C6_15 P1_15 Pt05 114.4(10)
C5_15 C6_15 C1_15 124(2)
C5_15 C6_15 P1_15 117.5(17)
C1_15 C6_15 P1_15 118.1(18)
C6_15 C1_15 C2_15 114(2)
C6_15 C1_15 H1_15 122.8
C2_15 C1_15 H1_15 122.8
C3_15 C2_15 C1_15 122(2)
C3_15 C2_15 H2_15 119.2
C1_15 C2_15 H2_15 119.2
C2_15 C3_15 C4_15 125(3)
C2_15 C3_15 H3_15 117.3
C4_15 C3_15 H3_15 117.3
C3_15 C4_15 C5_15 115(2)
C3_15 C4_15 H4_15 122.7
C5_15 C4_15 H4_15 122.7
C6_15 C5_15 C4_15 120(2)
C6_15 C5_15 H5_15 120.2
C4_15 C5_15 H5_15 120.2
C02_15 C01_15 P1_15 114.7(16)
C02_15 C01_15 H01A_15 108.6
P1_15 C01_15 H01A_15 108.6
C02_15 C01_15 H01B_15 108.6
P1_15 C01_15 H01B_15 108.6
H01A_15 C01_15 H01B_15 107.6
C03_15 C02_15 C01_15 117(2)
C03_15 C02_15 H02A_15 108.0
C01_15 C02_15 H02A_15 108.0
C03_15 C02_15 H02B_15 108.0
C01_15 C02_15 H02B_15 108.0
H02A_15 C02_15 H02B_15 107.3
C02_15 C03_15 P2_15 117.2(18)
C02_15 C03_15 H03A_15 108.0
P2_15 C03_15 H03A_15 108.0
C02_15 C03_15 H03B_15 108.0
P2_15 C03_15 H03B_15 108.0
H03A_15 C03_15 H03B_15 107.3
C19_15 P2_15 C03_15 105.8(12)
C19_15 P2_15 C13_15 106.1(11)
C03_15 P2_15 C13_15 103.7(11)
C19_15 P2_15 Pt05 112.1(10)
C03_15 P2_15 Pt05 115.8(10)
C13_15 P2_15 Pt05 112.5(10)
C20_15 C19_15 C24_15 120(2)
C20_15 C19_15 P2_15 121(2)
C24_15 C19_15 P2_15 118(2)
C19_15 C20_15 C21_15 126(2)
C19_15 C20_15 H20_15 116.9
C21_15 C20_15 H20_15 116.9
C22_15 C21_15 C20_15 112(2)
C22_15 C21_15 H21_15 123.9
C20_15 C21_15 H21_15 123.9
C21_15 C22_15 C23_15 126(3)
C21_15 C22_15 H22_15 117.2
C23_15 C22_15 H22_15 117.2
C22_15 C23_15 C24_15 121(3)
C22_15 C23_15 H23_15 119.6
C24_15 C23_15 H23_15 119.6
C19_15 C24_15 C23_15 115(2)
C19_15 C24_15 H24_15 122.5
C23_15 C24_15 H24_15 122.5
C14_15 C13_15 C18_15 127(2)
C14_15 C13_15 P2_15 116(2)
C18_15 C13_15 P2_15 117(2)
C13_15 C14_15 C15_15 117(2)
C13_15 C14_15 H14_15 121.3
C15_15 C14_15 H14_15 121.3
C16_15 C15_15 C14_15 115(3)
C16_15 C15_15 H15_15 122.4
C14_15 C15_15 H15_15 122.4
C17_15 C16_15 C15_15 123(3)
C17_15 C16_15 H16_15 118.7
C15_15 C16_15 H16_15 118.7
C16_15 C17_15 C18_15 125(3)
C16_15 C17_15 H17_15 117.7
C18_15 C17_15 H17_15 117.7
C13_15 C18_15 C17_15 113(2)
C13_15 C18_15 H18_15 123.6
C17_15 C18_15 H18_15 123.6
C9_16 C8_16 C7_16 124(2)
C9_16 C8_16 H8_16 118.1
C7_16 C8_16 H8_16 118.1
C10_16 C9_16 C8_16 117(2)
C10_16 C9_16 H9_16 121.4
C8_16 C9_16 H9_16 121.4
C9_16 C10_16 C11_16 123(3)
C9_16 C10_16 H10_16 118.3
C11_16 C10_16 H10_16 118.3
C12_16 C11_16 C10_16 114(2)
C12_16 C11_16 H11_16 122.9
C10_16 C11_16 H11_16 122.9
C12_16 C7_16 C8_16 116(2)
C12_16 C7_16 P1_16 122.6(19)
C8_16 C7_16 P1_16 121.4(19)
C7_16 C12_16 C11_16 125(2)
C7_16 C12_16 H12_16 117.4
C11_16 C12_16 H12_16 117.4
C7_16 P1_16 C01_16 105.8(12)
C7_16 P1_16 C6_16 105.9(11)
C01_16 P1_16 C6_16 103.6(11)
C7_16 P1_16 Pt07 112.9(9)
C01_16 P1_16 Pt07 117.4(10)
C6_16 P1_16 Pt07 110.2(11)
C5_16 C6_16 C1_16 121.8(19)
C5_16 C6_16 P1_16 118.3(17)
C1_16 C6_16 P1_16 119.3(17)
C6_16 C1_16 C2_16 115(2)
C6_16 C1_16 H1_16 122.7
C2_16 C1_16 H1_16 122.7
C3_16 C2_16 C1_16 124(2)
C3_16 C2_16 H2_16 117.8
C1_16 C2_16 H2_16 117.8
C2_16 C3_16 C4_16 122(2)
C2_16 C3_16 H3_16 118.9
C4_16 C3_16 H3_16 118.9
C3_16 C4_16 C5_16 115(2)
C3_16 C4_16 H4_16 122.5
C5_16 C4_16 H4_16 122.5
C6_16 C5_16 C4_16 122(2)
C6_16 C5_16 H5_16 119.1
C4_16 C5_16 H5_16 119.1
C02_16 C01_16 P1_16 113.6(16)
C02_16 C01_16 H01A_16 108.9
P1_16 C01_16 H01A_16 108.9
C02_16 C01_16 H01B_16 108.9
P1_16 C01_16 H01B_16 108.9
H01A_16 C01_16 H01B_16 107.7
C03_16 C02_16 C01_16 114(2)
C03_16 C02_16 H02A_16 108.8
C01_16 C02_16 H02A_16 108.8
C03_16 C02_16 H02B_16 108.8
C01_16 C02_16 H02B_16 108.8
H02A_16 C02_16 H02B_16 107.7
C02_16 C03_16 P2_16 113.7(18)
C02_16 C03_16 H03A_16 108.8
P2_16 C03_16 H03A_16 108.8
C02_16 C03_16 H03B_16 108.8
P2_16 C03_16 H03B_16 108.8
H03A_16 C03_16 H03B_16 107.7
C19_16 P2_16 C13_16 106.6(14)
C19_16 P2_16 C03_16 106.7(14)
C13_16 P2_16 C03_16 104.8(13)
C19_16 P2_16 Pt07 113.2(13)
C13_16 P2_16 Pt07 109.2(14)
C03_16 P2_16 Pt07 115.7(12)
C20_16 C19_16 C24_16 120(2)
C20_16 C19_16 P2_16 120(2)
C24_16 C19_16 P2_16 120(2)
C19_16 C20_16 C21_16 127(3)
C19_16 C20_16 H20_16 116.5
C21_16 C20_16 H20_16 116.5
C22_16 C21_16 C20_16 111(3)
C22_16 C21_16 H21_16 124.5
C20_16 C21_16 H21_16 124.5
C21_16 C22_16 C23_16 126(3)
C21_16 C22_16 H22_16 117.2
C23_16 C22_16 H22_16 117.2
C22_16 C23_16 C24_16 122(3)
C22_16 C23_16 H23_16 119.0
C24_16 C23_16 H23_16 119.0
C19_16 C24_16 C23_16 114(2)
C19_16 C24_16 H24_16 122.8
C23_16 C24_16 H24_16 122.8
C14_16 C13_16 C18_16 128(2)
C14_16 C13_16 P2_16 114(2)
C18_16 C13_16 P2_16 117(2)
C13_16 C14_16 C15_16 117(3)
C13_16 C14_16 H14_16 121.3
C15_16 C14_16 H14_16 121.3
C16_16 C15_16 C14_16 114(3)
C16_16 C15_16 H15_16 122.8
C14_16 C15_16 H15_16 122.8
C17_16 C16_16 C15_16 123(3)
C17_16 C16_16 H16_16 118.4
C15_16 C16_16 H16_16 118.4
C16_16 C17_16 C18_16 126(3)
C16_16 C17_16 H17_16 117.2
C18_16 C17_16 H17_16 117.2
C13_16 C18_16 C17_16 111(2)
C13_16 C18_16 H18_16 124.3
C17_16 C18_16 H18_16 124.3
OAH_17 SAE_17 OAF_17 112.3(13)
OAH_17 SAE_17 OAB_17 113.8(14)
OAF_17 SAE_17 OAB_17 110.3(13)
OAH_17 SAE_17 CAD_17 108.8(12)
OAF_17 SAE_17 CAD_17 106.1(10)
OAB_17 SAE_17 CAD_17 104.8(12)
FAC_17 CAD_17 FAG_17 105.6(15)
FAC_17 CAD_17 FAA_17 102.2(14)
FAG_17 CAD_17 FAA_17 102.9(14)
FAC_17 CAD_17 SAE_17 115.4(13)
FAG_17 CAD_17 SAE_17 115.2(14)
FAA_17 CAD_17 SAE_17 114.0(13)
OAH_18 SAE_18 OAF_18 114.2(12)
OAH_18 SAE_18 OAB_18 111.3(12)
OAF_18 SAE_18 OAB_18 110.3(12)
OAH_18 SAE_18 CAD_18 107.6(11)
OAF_18 SAE_18 CAD_18 107.0(10)
OAB_18 SAE_18 CAD_18 106.0(11)
FAG_18 CAD_18 FAA_18 101.7(14)
FAG_18 CAD_18 FAC_18 105.6(15)
FAA_18 CAD_18 FAC_18 103.0(14)
FAG_18 CAD_18 SAE_18 114.8(14)
FAA_18 CAD_18 SAE_18 114.7(13)
FAC_18 CAD_18 SAE_18 115.4(13)
OAH_19 SAE_19 OAB_19 112.6(15)
OAH_19 SAE_19 OAF_19 112.3(15)
OAB_19 SAE_19 OAF_19 110.8(15)
OAH_19 SAE_19 CAD_19 107.1(13)
OAB_19 SAE_19 CAD_19 107.5(13)
OAF_19 SAE_19 CAD_19 106.2(13)
FAC_19 CAD_19 FAG_19 106.1(16)
FAC_19 CAD_19 FAA_19 105.4(16)
FAG_19 CAD_19 FAA_19 105.3(16)
FAC_19 CAD_19 SAE_19 114.0(16)
FAG_19 CAD_19 SAE_19 112.6(15)
FAA_19 CAD_19 SAE_19 112.6(15)
OAH_20 SAE_20 OAF_20 112.5(15)
OAH_20 SAE_20 OAB_20 109.5(15)
OAF_20 SAE_20 OAB_20 109.9(15)
OAH_20 SAE_20 CAD_20 111.3(13)
OAF_20 SAE_20 CAD_20 108.2(13)
OAB_20 SAE_20 CAD_20 105.2(13)
FAG_20 CAD_20 FAC_20 108.0(16)
FAG_20 CAD_20 FAA_20 105.0(16)
FAC_20 CAD_20 FAA_20 101.6(16)
FAG_20 CAD_20 SAE_20 112.7(15)
FAC_20 CAD_20 SAE_20 115.5(16)
FAA_20 CAD_20 SAE_20 113.1(16)
OAH_21 SAE_21 OAB_21 111.2(15)
OAH_21 SAE_21 OAF_21 109.5(15)
OAB_21 SAE_21 OAF_21 109.5(15)
OAH_21 SAE_21 CAD_21 108.4(13)
OAB_21 SAE_21 CAD_21 109.5(14)
OAF_21 SAE_21 CAD_21 108.7(14)
FAA_21 CAD_21 FAC_21 102.9(15)
FAA_21 CAD_21 FAG_21 102.9(16)
FAC_21 CAD_21 FAG_21 104.0(16)
FAA_21 CAD_21 SAE_21 114.7(15)
FAC_21 CAD_21 SAE_21 116.9(15)
FAG_21 CAD_21 SAE_21 113.7(15)
OAH_22 SAE_22 OAF_22 110.2(15)
OAH_22 SAE_22 OAB_22 112.2(15)
OAF_22 SAE_22 OAB_22 111.4(15)
OAH_22 SAE_22 CAD_22 110.3(14)
OAF_22 SAE_22 CAD_22 108.2(14)
OAB_22 SAE_22 CAD_22 104.3(13)
FAG_22 CAD_22 FAC_22 108.6(16)
FAG_22 CAD_22 FAA_22 105.7(16)
FAC_22 CAD_22 FAA_22 102.9(15)
FAG_22 CAD_22 SAE_22 113.2(15)
FAC_22 CAD_22 SAE_22 113.3(15)
FAA_22 CAD_22 SAE_22 112.4(14)
OAF_23 SAE_23 OAB_23 111.5(16)
OAF_23 SAE_23 OAH_23 109.8(16)
OAB_23 SAE_23 OAH_23 109.1(16)
OAF_23 SAE_23 CAD_23 111.7(14)
OAB_23 SAE_23 CAD_23 109.5(14)
OAH_23 SAE_23 CAD_23 105.0(14)
FAG_23 CAD_23 FAA_23 104.8(16)
FAG_23 CAD_23 FAC_23 105.2(16)
FAA_23 CAD_23 FAC_23 103.3(16)
FAG_23 CAD_23 SAE_23 115.6(16)
FAA_23 CAD_23 SAE_23 115.2(16)
FAC_23 CAD_23 SAE_23 111.6(15)
OAH_24 SAE_24 OAB_24 111.9(14)
OAH_24 SAE_24 OAF_24 113.5(13)
OAB_24 SAE_24 OAF_24 110.7(13)
OAH_24 SAE_24 CAD_24 106.6(12)
OAB_24 SAE_24 CAD_24 109.0(12)
OAF_24 SAE_24 CAD_24 104.8(11)
FAC_24 CAD_24 FAA_24 104.8(15)
FAC_24 CAD_24 FAG_24 105.5(15)
FAA_24 CAD_24 FAG_24 103.6(15)
FAC_24 CAD_24 SAE_24 114.7(15)
FAA_24 CAD_24 SAE_24 115.0(15)
FAG_24 CAD_24 SAE_24 112.1(14)
OAF_25 SAE_25 OAH_25 110.2(16)
OAF_25 SAE_25 OAB_25 111.3(16)
OAH_25 SAE_25 OAB_25 110.1(16)
OAF_25 SAE_25 CAD_25 108.5(14)
OAH_25 SAE_25 CAD_25 108.6(15)
OAB_25 SAE_25 CAD_25 108.0(15)
FAG_25 CAD_25 FAA_25 103.6(16)
FAG_25 CAD_25 FAC_25 106.3(16)
FAA_25 CAD_25 FAC_25 102.1(16)
FAG_25 CAD_25 SAE_25 113.8(16)
FAA_25 CAD_25 SAE_25 114.8(16)
FAC_25 CAD_25 SAE_25 114.8(16)
OAF_26 SAE_26 OAH_26 112.2(16)
OAF_26 SAE_26 OAB_26 111.3(16)
OAH_26 SAE_26 OAB_26 111.2(16)
OAF_26 SAE_26 CAD_26 107.8(14)
OAH_26 SAE_26 CAD_26 107.2(15)
OAB_26 SAE_26 CAD_26 106.8(15)
FAG_26 CAD_26 FAA_26 106.8(17)
FAG_26 CAD_26 FAC_26 108.5(16)
FAA_26 CAD_26 FAC_26 106.4(16)
FAG_26 CAD_26 SAE_26 110.8(15)
FAA_26 CAD_26 SAE_26 110.8(16)
FAC_26 CAD_26 SAE_26 113.3(15)
OAF_27 SAE_27 OAH_27 112.2(16)
OAF_27 SAE_27 OAB_27 110.1(16)
OAH_27 SAE_27 OAB_27 108.2(16)
OAF_27 SAE_27 CAD_27 109.1(15)
OAH_27 SAE_27 CAD_27 111.0(14)
OAB_27 SAE_27 CAD_27 106.1(14)
FAG_27 CAD_27 FAC_27 106.4(16)
FAG_27 CAD_27 FAA_27 103.6(16)
FAC_27 CAD_27 FAA_27 101.6(16)
FAG_27 CAD_27 SAE_27 115.8(15)
FAC_27 CAD_27 SAE_27 113.8(15)
FAA_27 CAD_27 SAE_27 114.1(16)
OAH_28 SAE_28 OAF_28 110.4(16)
OAH_28 SAE_28 OAB_28 111.8(16)
OAF_28 SAE_28 OAB_28 108.4(16)
OAH_28 SAE_28 CAD_28 111.0(15)
OAF_28 SAE_28 CAD_28 106.6(15)
OAB_28 SAE_28 CAD_28 108.5(14)
FAG_28 CAD_28 FAC_28 106.0(16)
FAG_28 CAD_28 FAA_28 105.2(16)
FAC_28 CAD_28 FAA_28 102.0(16)
FAG_28 CAD_28 SAE_28 113.8(15)
FAC_28 CAD_28 SAE_28 116.1(16)
FAA_28 CAD_28 SAE_28 112.6(16)
OAF_29 SAE_29 OAB_29 110.0(16)
OAF_29 SAE_29 OAH_29 110.7(16)
OAB_29 SAE_29 OAH_29 110.5(16)
OAF_29 SAE_29 CAD_29 108.6(15)
OAB_29 SAE_29 CAD_29 109.4(14)
OAH_29 SAE_29 CAD_29 107.6(15)
FAA_29 CAD_29 FAC_29 103.3(16)
FAA_29 CAD_29 FAG_29 105.9(17)
FAC_29 CAD_29 FAG_29 103.1(16)
FAA_29 CAD_29 SAE_29 113.0(16)
FAC_29 CAD_29 SAE_29 116.5(16)
FAG_29 CAD_29 SAE_29 113.9(16)
OAF_30 SAE_30 OAB_30 111.5(16)
OAF_30 SAE_30 OAH_30 110.2(16)
OAB_30 SAE_30 OAH_30 108.9(16)
OAF_30 SAE_30 CAD_30 110.1(15)
OAB_30 SAE_30 CAD_30 109.4(15)
OAH_30 SAE_30 CAD_30 106.6(14)
FAA_30 CAD_30 FAC_30 104.3(16)
FAA_30 CAD_30 FAG_30 105.0(16)
FAC_30 CAD_30 FAG_30 104.0(16)
FAA_30 CAD_30 SAE_30 114.8(16)
FAC_30 CAD_30 SAE_30 113.6(16)
FAG_30 CAD_30 SAE_30 113.9(16)
OAH_31 SAE_31 OAF_31 110.8(15)
OAH_31 SAE_31 OAB_31 109.4(15)
OAF_31 SAE_31 OAB_31 109.8(16)
OAH_31 SAE_31 CAD_31 109.5(14)
OAF_31 SAE_31 CAD_31 109.3(14)
OAB_31 SAE_31 CAD_31 107.9(14)
FAG_31 CAD_31 FAA_31 103.3(16)
FAG_31 CAD_31 FAC_31 104.2(16)
FAA_31 CAD_31 FAC_31 103.0(16)
FAG_31 CAD_31 SAE_31 114.0(15)
FAA_31 CAD_31 SAE_31 116.7(16)
FAC_31 CAD_31 SAE_31 114.1(16)
OAH_32 SAE_32 OAF_32 112.5(15)
OAH_32 SAE_32 OAB_32 109.1(15)
OAF_32 SAE_32 OAB_32 108.3(15)
OAH_32 SAE_32 CAD_32 111.8(14)
OAF_32 SAE_32 CAD_32 109.9(14)
OAB_32 SAE_32 CAD_32 104.8(14)
FAG_32 CAD_32 FAA_32 105.0(16)
FAG_32 CAD_32 FAC_32 106.8(16)
FAA_32 CAD_32 FAC_32 102.5(16)
FAG_32 CAD_32 SAE_32 114.5(16)
FAA_32 CAD_32 SAE_32 112.7(16)
FAC_32 CAD_32 SAE_32 114.2(16)
OAH_33 SAE_33 OAF_33 110.1(16)
OAH_33 SAE_33 OAB_33 110.9(16)
OAF_33 SAE_33 OAB_33 109.6(16)
OAH_33 SAE_33 CAD_33 109.2(14)
OAF_33 SAE_33 CAD_33 109.0(14)
OAB_33 SAE_33 CAD_33 108.0(14)
FAC_33 CAD_33 FAA_33 103.6(16)
FAC_33 CAD_33 FAG_33 104.7(16)
FAA_33 CAD_33 FAG_33 103.3(16)
FAC_33 CAD_33 SAE_33 114.1(15)
FAA_33 CAD_33 SAE_33 114.8(16)
FAG_33 CAD_33 SAE_33 114.9(16)
OAH_34 SAE_34 OAF_34 111.0(16)
OAH_34 SAE_34 OAB_34 109.9(16)
OAF_34 SAE_34 OAB_34 110.9(16)
OAH_34 SAE_34 CAD_34 111.4(15)
OAF_34 SAE_34 CAD_34 106.1(14)
OAB_34 SAE_34 CAD_34 107.4(14)
FAC_34 CAD_34 FAG_34 106.4(17)
FAC_34 CAD_34 FAA_34 103.5(16)
FAG_34 CAD_34 FAA_34 103.7(16)
FAC_34 CAD_34 SAE_34 116.1(16)
FAG_34 CAD_34 SAE_34 113.1(16)
FAA_34 CAD_34 SAE_34 112.8(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt01 N1_1 2.022(19)
Pt01 N1_2 2.056(17)
Pt01 P1_9 2.224(9)
Pt01 P2_9 2.226(11)
Pt02 N2_7 2.018(18)
Pt02 N1_8 2.02(2)
Pt02 P1_12 2.229(8)
Pt02 P2_12 2.248(10)
Pt03 N1_6 2.053(17)
Pt03 N1_5 2.08(2)
Pt03 P2_13 2.235(9)
Pt03 P1_13 2.242(11)
Pt04 N2_6 2.014(19)
Pt04 N1_7 2.083(19)
Pt04 P2_14 2.242(10)
Pt04 P1_14 2.256(10)
Pt05 N2_3 2.058(19)
Pt05 N2_1 2.058(19)
Pt05 P1_15 2.231(10)
Pt05 P2_15 2.250(10)
Pt06 N2_5 2.00(2)
Pt06 N2_2 2.012(17)
Pt06 P1_10 2.230(10)
Pt06 P2_10 2.230(10)
Pt07 N2_4 2.002(19)
Pt07 N1_3 2.10(2)
Pt07 P1_16 2.234(10)
Pt07 P2_16 2.239(15)
Pt08 N1_4 2.037(19)
Pt08 N2_8 2.07(2)
Pt08 P2_11 2.223(11)
Pt08 P1_11 2.249(14)
Fe09 N3_1 1.86(2)
Fe09 N4_6 1.87(3)
Fe09 N4_1 1.87(2)
Fe09 N3_6 1.89(3)
Fe09 N5_1 1.92(2)
Fe09 N5_6 1.96(3)
Fe0A N5_3 1.85(2)
Fe0A N4_3 1.87(2)
Fe0A N5_7 1.88(3)
Fe0A N3_3 1.91(2)
Fe0A N3_7 1.91(3)
Fe0A N4_7 1.94(2)
Fe0B N5_5 1.86(3)
Fe0B N4_8 1.86(2)
Fe0B N3_5 1.86(3)
Fe0B N5_8 1.90(3)
Fe0B N3_8 1.91(2)
Fe0B N4_5 1.99(3)
Fe0C N5_2 1.82(3)
Fe0C N4_4 1.85(2)
Fe0C N5_4 1.86(3)
Fe0C N4_2 1.88(2)
Fe0C N3_4 1.94(3)
Fe0C N3_2 1.98(3)
C42_1 C41_1 1.501(13)
C42_1 H42A_1 0.9600
C42_1 H42B_1 0.9600
C42_1 H42C_1 0.9600
C41_1 N4_1 1.261(18)
C41_1 C41_6 1.403(19)
N4_1 O2_1 1.416(18)
O2_1 B_1 1.42(2)
B_1 O3_1 1.46(2)
B_1 O1_1 1.48(2)
B_1 C1_1 1.49(2)
O3_1 N3_1 1.425(19)
N3_1 C31_1 1.263(19)
C31_1 C31_6 1.414(19)
C31_1 C32_1 1.506(13)
C32_1 H32A_1 0.9600
C32_1 H32B_1 0.9600
C32_1 H32C_1 0.9600
O1_1 N5_1 1.484(19)
N5_1 C51_1 1.237(18)
C51_1 C51_6 1.398(18)
C51_1 C52_1 1.506(13)
C52_1 H52A_1 0.9600
C52_1 H52B_1 0.9600
C52_1 H52C_1 0.9600
C1_1 C3_1 1.384(19)
C1_1 C2_1 1.406(18)
C2_1 C6_1 1.411(19)
C2_1 H2_1 0.9300
C6_1 C5_1 1.384(18)
C6_1 C14_1 1.453(19)
C14_1 C13_1 1.379(19)
C14_1 C15_1 1.409(19)
C15_1 C16_1 1.379(19)
C15_1 H15_1 0.9300
C16_1 N2_1 1.368(17)
C16_1 H16_1 0.9300
N2_1 C12_1 1.347(18)
C12_1 C13_1 1.400(19)
C12_1 H12_1 0.9300
C13_1 H13_1 0.9300
C5_1 C4_1 1.435(19)
C5_1 H5_1 0.9300
C4_1 C3_1 1.416(19)
C4_1 C9_1 1.513(19)
C3_1 H3_1 0.9300
C9_1 C10_1 1.410(19)
C9_1 C8_1 1.440(19)
C8_1 C7_1 1.379(19)
C8_1 H8_1 0.9300
C7_1 N1_1 1.359(17)
C7_1 H7_1 0.9300
N1_1 C11_1 1.329(17)
C11_1 C10_1 1.379(18)
C11_1 H11_1 0.9300
C10_1 H10_1 0.9300
C42_2 C41_2 1.494(12)
C42_2 H42A_2 0.9600
C42_2 H42B_2 0.9600
C42_2 H42C_2 0.9600
C41_2 N4_2 1.261(17)
C41_2 C41_4 1.404(18)
N4_2 O2_2 1.418(18)
O2_2 B_2 1.41(2)
B_2 O3_2 1.45(2)
B_2 O1_2 1.47(2)
B_2 C1_2 1.49(2)
O3_2 N3_2 1.44(2)
N3_2 C31_2 1.257(19)
C31_2 C31_4 1.405(19)
C31_2 C32_2 1.497(13)
C32_2 H32A_2 0.9600
C32_2 H32B_2 0.9600
C32_2 H32C_2 0.9600
O1_2 N5_2 1.47(2)
N5_2 C51_2 1.23(2)
C51_2 C51_4 1.395(19)
C51_2 C52_2 1.502(13)
C52_2 H52A_2 0.9600
C52_2 H52B_2 0.9600
C52_2 H52C_2 0.9600
C1_2 C3_2 1.366(19)
C1_2 C2_2 1.399(19)
C2_2 C6_2 1.415(19)
C2_2 H2_2 0.9300
C6_2 C5_2 1.386(18)
C6_2 C14_2 1.447(19)
C14_2 C13_2 1.389(18)
C14_2 C15_2 1.409(19)
C15_2 C16_2 1.383(19)
C15_2 H15_2 0.9300
C16_2 N2_2 1.357(17)
C16_2 H16_2 0.9300
N2_2 C12_2 1.363(17)
C12_2 C13_2 1.376(19)
C12_2 H12_2 0.9300
C13_2 H13_2 0.9300
C5_2 C4_2 1.420(18)
C5_2 H5_2 0.9300
C4_2 C3_2 1.416(19)
C4_2 C9_2 1.515(19)
C3_2 H3_2 0.9300
C9_2 C10_2 1.408(19)
C9_2 C8_2 1.431(19)
C8_2 C7_2 1.382(18)
C8_2 H8_2 0.9300
C7_2 N1_2 1.348(17)
C7_2 H7_2 0.9300
N1_2 C11_2 1.339(17)
C11_2 C10_2 1.382(19)
C11_2 H11_2 0.9300
C10_2 H10_2 0.9300
C42_3 C41_3 1.507(13)
C42_3 H42A_3 0.9600
C42_3 H42B_3 0.9600
C42_3 H42C_3 0.9600
C41_3 N4_3 1.264(18)
C41_3 C41_7 1.409(18)
N4_3 O2_3 1.425(18)
O2_3 B_3 1.41(2)
B_3 O3_3 1.46(2)
B_3 C1_3 1.49(2)
B_3 O1_3 1.49(2)
O3_3 N3_3 1.42(2)
N3_3 C31_3 1.259(19)
C31_3 C31_7 1.401(19)
C31_3 C32_3 1.491(13)
C32_3 H32A_3 0.9600
C32_3 H32B_3 0.9600
C32_3 H32C_3 0.9600
O1_3 N5_3 1.475(19)
N5_3 C51_3 1.230(19)
C51_3 C51_7 1.405(19)
C51_3 C52_3 1.499(13)
C52_3 H52A_3 0.9600
C52_3 H52B_3 0.9600
C52_3 H52C_3 0.9600
C1_3 C3_3 1.378(19)
C1_3 C2_3 1.394(18)
C2_3 C6_3 1.416(19)
C2_3 H2_3 0.9300
C6_3 C5_3 1.384(18)
C6_3 C14_3 1.446(19)
C14_3 C13_3 1.386(19)
C14_3 C15_3 1.408(19)
C15_3 C16_3 1.385(19)
C15_3 H15_3 0.9300
C16_3 N2_3 1.359(17)
C16_3 H16_3 0.9300
N2_3 C12_3 1.347(18)
C12_3 C13_3 1.397(19)
C12_3 H12_3 0.9300
C13_3 H13_3 0.9300
C5_3 C4_3 1.431(19)
C5_3 H5_3 0.9300
C4_3 C3_3 1.418(19)
C4_3 C9_3 1.505(19)
C3_3 H3_3 0.9300
C9_3 C10_3 1.408(19)
C9_3 C8_3 1.439(19)
C8_3 C7_3 1.365(18)
C8_3 H8_3 0.9300
C7_3 N1_3 1.347(17)
C7_3 H7_3 0.9300
N1_3 C11_3 1.339(18)
C11_3 C10_3 1.384(19)
C11_3 H11_3 0.9300
C10_3 H10_3 0.9300
C42_4 C41_4 1.496(12)
C42_4 H42A_4 0.9600
C42_4 H42B_4 0.9600
C42_4 H42C_4 0.9600
C41_4 N4_4 1.261(18)
N4_4 O2_4 1.436(18)
O2_4 B_4 1.41(2)
B_4 O3_4 1.45(2)
B_4 O1_4 1.48(2)
B_4 C1_4 1.50(2)
O3_4 N3_4 1.43(2)
N3_4 C31_4 1.251(19)
C31_4 C32_4 1.499(13)
C32_4 H32A_4 0.9600
C32_4 H32B_4 0.9600
C32_4 H32C_4 0.9600
O1_4 N5_4 1.48(2)
N5_4 C51_4 1.23(2)
C51_4 C52_4 1.502(13)
C52_4 H52A_4 0.9600
C52_4 H52B_4 0.9600
C52_4 H52C_4 0.9600
C1_4 C3_4 1.380(19)
C1_4 C2_4 1.405(19)
C2_4 C6_4 1.413(19)
C2_4 H2_4 0.9300
C6_4 C5_4 1.385(19)
C6_4 C14_4 1.446(19)
C14_4 C13_4 1.383(19)
C14_4 C15_4 1.413(19)
C15_4 C16_4 1.38(2)
C15_4 H15_4 0.9300
C16_4 N2_4 1.358(18)
C16_4 H16_4 0.9300
N2_4 C12_4 1.348(18)
C12_4 C13_4 1.385(19)
C12_4 H12_4 0.9300
C13_4 H13_4 0.9300
C5_4 C4_4 1.426(19)
C5_4 H5_4 0.9300
C4_4 C3_4 1.41(2)
C4_4 C9_4 1.517(19)
C3_4 H3_4 0.9300
C9_4 C10_4 1.411(19)
C9_4 C8_4 1.430(19)
C8_4 C7_4 1.376(19)
C8_4 H8_4 0.9300
C7_4 N1_4 1.345(17)
C7_4 H7_4 0.9300
N1_4 C11_4 1.343(18)
C11_4 C10_4 1.377(19)
C11_4 H11_4 0.9300
C10_4 H10_4 0.9300
C42_5 C41_5 1.502(13)
C42_5 H42A_5 0.9600
C42_5 H42B_5 0.9600
C42_5 H42C_5 0.9600
C41_5 N4_5 1.265(18)
C41_5 C41_8 1.421(19)
N4_5 O2_5 1.427(19)
O2_5 B_5 1.42(2)
B_5 O3_5 1.45(2)
B_5 O1_5 1.48(2)
B_5 C1_5 1.49(2)
O3_5 N3_5 1.42(2)
N3_5 C31_5 1.262(19)
C31_5 C31_8 1.406(18)
C31_5 C32_5 1.497(13)
C32_5 H32A_5 0.9600
C32_5 H32B_5 0.9600
C32_5 H32C_5 0.9600
O1_5 N5_5 1.47(2)
N5_5 C51_5 1.22(2)
C51_5 C51_8 1.410(19)
C51_5 C52_5 1.500(13)
C52_5 H52A_5 0.9600
C52_5 H52B_5 0.9600
C52_5 H52C_5 0.9600
C1_5 C3_5 1.380(19)
C1_5 C2_5 1.404(19)
C2_5 C6_5 1.409(19)
C2_5 H2_5 0.9300
C6_5 C5_5 1.386(18)
C6_5 C14_5 1.445(19)
C14_5 C13_5 1.382(19)
C14_5 C15_5 1.416(19)
C15_5 C16_5 1.386(19)
C15_5 H15_5 0.9300
C16_5 N2_5 1.374(18)
C16_5 H16_5 0.9300
N2_5 C12_5 1.352(17)
C12_5 C13_5 1.383(19)
C12_5 H12_5 0.9300
C13_5 H13_5 0.9300
C5_5 C4_5 1.435(19)
C5_5 H5_5 0.9300
C4_5 C3_5 1.405(19)
C4_5 C9_5 1.512(19)
C3_5 H3_5 0.9300
C9_5 C10_5 1.411(19)
C9_5 C8_5 1.441(19)
C8_5 C7_5 1.381(19)
C8_5 H8_5 0.9300
C7_5 N1_5 1.369(17)
C7_5 H7_5 0.9300
N1_5 C11_5 1.342(18)
C11_5 C10_5 1.379(19)
C11_5 H11_5 0.9300
C10_5 H10_5 0.9300
C42_6 C41_6 1.500(13)
C42_6 H42A_6 0.9600
C42_6 H42B_6 0.9600
C42_6 H42C_6 0.9600
C41_6 N4_6 1.264(19)
N4_6 O2_6 1.430(19)
O2_6 B_6 1.42(2)
B_6 O3_6 1.46(2)
B_6 C1_6 1.48(3)
B_6 O1_6 1.49(2)
O3_6 N3_6 1.42(2)
N3_6 C31_6 1.26(2)
C31_6 C32_6 1.500(13)
C32_6 H32A_6 0.9600
C32_6 H32B_6 0.9600
C32_6 H32C_6 0.9600
O1_6 N5_6 1.47(2)
N5_6 C51_6 1.226(19)
C51_6 C52_6 1.499(13)
C52_6 H52A_6 0.9600
C52_6 H52B_6 0.9600
C52_6 H52C_6 0.9600
C1_6 C3_6 1.386(19)
C1_6 C2_6 1.397(19)
C2_6 C6_6 1.413(19)
C2_6 H2_6 0.9300
C6_6 C5_6 1.383(18)
C6_6 C14_6 1.445(19)
C14_6 C13_6 1.383(18)
C14_6 C15_6 1.406(19)
C15_6 C16_6 1.387(19)
C15_6 H15_6 0.9300
C16_6 N2_6 1.356(17)
C16_6 H16_6 0.9300
N2_6 C12_6 1.345(18)
C12_6 C13_6 1.382(19)
C12_6 H12_6 0.9300
C13_6 H13_6 0.9300
C5_6 C4_6 1.446(19)
C5_6 H5_6 0.9300
C4_6 C3_6 1.410(19)
C4_6 C9_6 1.523(19)
C3_6 H3_6 0.9300
C9_6 C10_6 1.403(19)
C9_6 C8_6 1.431(19)
C8_6 C7_6 1.365(19)
C8_6 H8_6 0.9300
C7_6 N1_6 1.356(17)
C7_6 H7_6 0.9300
N1_6 C11_6 1.334(17)
C11_6 C10_6 1.389(19)
C11_6 H11_6 0.9300
C10_6 H10_6 0.9300
C42_7 C41_7 1.508(12)
C42_7 H42A_7 0.9600
C42_7 H42B_7 0.9600
C42_7 H42C_7 0.9600
C41_7 N4_7 1.264(18)
N4_7 O2_7 1.414(18)
O2_7 B_7 1.42(2)
B_7 O3_7 1.46(2)
B_7 C1_7 1.48(2)
B_7 O1_7 1.48(2)
O3_7 N3_7 1.43(2)
N3_7 C31_7 1.25(2)
C31_7 C32_7 1.495(13)
C32_7 H32A_7 0.9600
C32_7 H32B_7 0.9600
C32_7 H32C_7 0.9600
O1_7 N5_7 1.47(2)
N5_7 C51_7 1.231(19)
C51_7 C52_7 1.506(13)
C52_7 H52A_7 0.9600
C52_7 H52B_7 0.9600
C52_7 H52C_7 0.9600
C1_7 C3_7 1.387(19)
C1_7 C2_7 1.399(19)
C2_7 C6_7 1.408(19)
C2_7 H2_7 0.9300
C6_7 C5_7 1.382(18)
C6_7 C14_7 1.442(19)
C14_7 C13_7 1.379(19)
C14_7 C15_7 1.410(19)
C15_7 C16_7 1.392(19)
C15_7 H15_7 0.9300
C16_7 N2_7 1.367(17)
C16_7 H16_7 0.9300
N2_7 C12_7 1.342(18)
C12_7 C13_7 1.377(19)
C12_7 H12_7 0.9300
C13_7 H13_7 0.9300
C5_7 C4_7 1.432(19)
C5_7 H5_7 0.9300
C4_7 C3_7 1.418(19)
C4_7 C9_7 1.517(19)
C3_7 H3_7 0.9300
C9_7 C10_7 1.397(19)
C9_7 C8_7 1.431(19)
C8_7 C7_7 1.373(19)
C8_7 H8_7 0.9300
C7_7 N1_7 1.356(17)
C7_7 H7_7 0.9300
N1_7 C11_7 1.332(17)
C11_7 C10_7 1.374(19)
C11_7 H11_7 0.9300
C10_7 H10_7 0.9300
C42_8 C41_8 1.503(13)
C42_8 H42A_8 0.9600
C42_8 H42B_8 0.9600
C42_8 H42C_8 0.9600
C41_8 N4_8 1.264(19)
N4_8 O2_8 1.417(18)
O2_8 B_8 1.41(2)
B_8 O3_8 1.45(2)
B_8 C1_8 1.49(2)
B_8 O1_8 1.49(2)
O3_8 N3_8 1.421(19)
N3_8 C31_8 1.262(19)
C31_8 C32_8 1.493(13)
C32_8 H32A_8 0.9600
C32_8 H32B_8 0.9600
C32_8 H32C_8 0.9600
O1_8 N5_8 1.48(2)
N5_8 C51_8 1.24(2)
C51_8 C52_8 1.506(13)
C52_8 H52A_8 0.9600
C52_8 H52B_8 0.9600
C52_8 H52C_8 0.9600
C1_8 C3_8 1.386(19)
C1_8 C2_8 1.395(19)
C2_8 C6_8 1.409(19)
C2_8 H2_8 0.9300
C6_8 C5_8 1.387(18)
C6_8 C14_8 1.440(19)
C14_8 C13_8 1.389(19)
C14_8 C15_8 1.407(19)
C15_8 C16_8 1.392(19)
C15_8 H15_8 0.9300
C16_8 N2_8 1.362(18)
C16_8 H16_8 0.9300
N2_8 C12_8 1.344(18)
C12_8 C13_8 1.394(19)
C12_8 H12_8 0.9300
C13_8 H13_8 0.9300
C5_8 C4_8 1.422(19)
C5_8 H5_8 0.9300
C4_8 C3_8 1.413(19)
C4_8 C9_8 1.509(19)
C3_8 H3_8 0.9300
C9_8 C10_8 1.414(19)
C9_8 C8_8 1.433(19)
C8_8 C7_8 1.369(19)
C8_8 H8_8 0.9300
C7_8 N1_8 1.362(17)
C7_8 H7_8 0.9300
N1_8 C11_8 1.342(18)
C11_8 C10_8 1.381(19)
C11_8 H11_8 0.9300
C10_8 H10_8 0.9300
C8_9 C9_9 1.39(2)
C8_9 C7_9 1.42(2)
C8_9 H8_9 0.9300
C9_9 C10_9 1.36(2)
C9_9 H9_9 0.9300
C10_9 C11_9 1.45(2)
C10_9 H10_9 0.9300
C11_9 C12_9 1.40(2)
C11_9 H11_9 0.9300
C7_9 C12_9 1.37(2)
C7_9 P1_9 1.779(17)
C12_9 H12_9 0.9300
P1_9 C01_9 1.814(17)
P1_9 C6_9 1.838(18)
C6_9 C5_9 1.37(2)
C6_9 C1_9 1.40(2)
C1_9 C2_9 1.42(2)
C1_9 H1_9 0.9300
C2_9 C3_9 1.35(2)
C2_9 H2_9 0.9300
C3_9 C4_9 1.36(2)
C3_9 H3_9 0.9300
C4_9 C5_9 1.46(2)
C4_9 H4_9 0.9300
C5_9 H5_9 0.9300
C01_9 C02_9 1.55(2)
C01_9 H01A_9 0.9700
C01_9 H01B_9 0.9700
C02_9 C03_9 1.464(19)
C02_9 H02A_9 0.9700
C02_9 H02B_9 0.9700
C03_9 P2_9 1.860(17)
C03_9 H03A_9 0.9700
C03_9 H03B_9 0.9700
P2_9 C19_9 1.806(18)
P2_9 C13_9 1.855(19)
C19_9 C20_9 1.33(2)
C19_9 C24_9 1.40(2)
C20_9 C21_9 1.44(2)
C20_9 H20_9 0.9300
C21_9 C22_9 1.31(2)
C21_9 H21_9 0.9300
C22_9 C23_9 1.37(2)
C22_9 H22_9 0.9300
C23_9 C24_9 1.41(2)
C23_9 H23_9 0.9300
C24_9 H24_9 0.9300
C13_9 C14_9 1.34(2)
C13_9 C18_9 1.38(2)
C14_9 C15_9 1.47(2)
C14_9 H14_9 0.9300
C15_9 C16_9 1.38(3)
C15_9 H15_9 0.9300
C16_9 C17_9 1.34(3)
C16_9 H16_9 0.9300
C17_9 C18_9 1.38(3)
C17_9 H17_9 0.9300
C18_9 H18_9 0.9300
C8_10 C9_10 1.39(2)
C8_10 C7_10 1.40(2)
C8_10 H8_10 0.9300
C9_10 C10_10 1.36(2)
C9_10 H9_10 0.9300
C10_10 C11_10 1.44(2)
C10_10 H10_10 0.9300
C11_10 C12_10 1.41(2)
C11_10 H11_10 0.9300
C7_10 C12_10 1.36(2)
C7_10 P1_10 1.772(17)
C12_10 H12_10 0.9300
P1_10 C01_10 1.808(17)
P1_10 C6_10 1.823(17)
C6_10 C5_10 1.38(2)
C6_10 C1_10 1.39(2)
C1_10 C2_10 1.42(2)
C1_10 H1_10 0.9300
C2_10 C3_10 1.35(2)
C2_10 H2_10 0.9300
C3_10 C4_10 1.36(2)
C3_10 H3_10 0.9300
C4_10 C5_10 1.46(2)
C4_10 H4_10 0.9300
C5_10 H5_10 0.9300
C01_10 C02_10 1.54(2)
C01_10 H01A_10 0.9700
C01_10 H01B_10 0.9700
C02_10 C03_10 1.48(2)
C02_10 H02A_10 0.9700
C02_10 H02B_10 0.9700
C03_10 P2_10 1.845(18)
C03_10 H03A_10 0.9700
C03_10 H03B_10 0.9700
P2_10 C19_10 1.800(19)
P2_10 C13_10 1.850(19)
C19_10 C20_10 1.30(2)
C19_10 C24_10 1.40(2)
C20_10 C21_10 1.46(2)
C20_10 H20_10 0.9300
C21_10 C22_10 1.31(2)
C21_10 H21_10 0.9300
C22_10 C23_10 1.36(2)
C22_10 H22_10 0.9300
C23_10 C24_10 1.42(2)
C23_10 H23_10 0.9300
C24_10 H24_10 0.9300
C13_10 C14_10 1.35(2)
C13_10 C18_10 1.38(2)
C14_10 C15_10 1.47(2)
C14_10 H14_10 0.9300
C15_10 C16_10 1.37(2)
C15_10 H15_10 0.9300
C16_10 C17_10 1.33(3)
C16_10 H16_10 0.9300
C17_10 C18_10 1.38(2)
C17_10 H17_10 0.9300
C18_10 H18_10 0.9300
C8_11 C9_11 1.40(2)
C8_11 C7_11 1.42(2)
C8_11 H8_11 0.9300
C9_11 C10_11 1.36(2)
C9_11 H9_11 0.9300
C10_11 C11_11 1.44(2)
C10_11 H10_11 0.9300
C11_11 C12_11 1.40(2)
C11_11 H11_11 0.9300
C7_11 C12_11 1.37(2)
C7_11 P1_11 1.756(18)
C12_11 H12_11 0.9300
P1_11 C01_11 1.806(18)
P1_11 C6_11 1.835(18)
C6_11 C5_11 1.38(2)
C6_11 C1_11 1.39(2)
C1_11 C2_11 1.42(2)
C1_11 H1_11 0.9300
C2_11 C3_11 1.36(2)
C2_11 H2_11 0.9300
C3_11 C4_11 1.36(2)
C3_11 H3_11 0.9300
C4_11 C5_11 1.46(2)
C4_11 H4_11 0.9300
C5_11 H5_11 0.9300
C01_11 C02_11 1.55(2)
C01_11 H01A_11 0.9700
C01_11 H01B_11 0.9700
C02_11 C03_11 1.46(2)
C02_11 H02A_11 0.9700
C02_11 H02B_11 0.9700
C03_11 P2_11 1.839(18)
C03_11 H03A_11 0.9700
C03_11 H03B_11 0.9700
P2_11 C19_11 1.785(19)
P2_11 C13_11 1.855(19)
C19_11 C20_11 1.32(2)
C19_11 C24_11 1.41(2)
C20_11 C21_11 1.46(2)
C20_11 H20_11 0.9300
C21_11 C22_11 1.32(2)
C21_11 H21_11 0.9300
C22_11 C23_11 1.36(2)
C22_11 H22_11 0.9300
C23_11 C24_11 1.42(2)
C23_11 H23_11 0.9300
C24_11 H24_11 0.9300
C13_11 C14_11 1.36(2)
C13_11 C18_11 1.38(2)
C14_11 C15_11 1.46(2)
C14_11 H14_11 0.9300
C15_11 C16_11 1.38(3)
C15_11 H15_11 0.9300
C16_11 C17_11 1.33(3)
C16_11 H16_11 0.9300
C17_11 C18_11 1.39(2)
C17_11 H17_11 0.9300
C18_11 H18_11 0.9300
C8_12 C9_12 1.39(2)
C8_12 C7_12 1.41(2)
C8_12 H8_12 0.9300
C9_12 C10_12 1.37(2)
C9_12 H9_12 0.9300
C10_12 C11_12 1.46(2)
C10_12 H10_12 0.9300
C11_12 C12_12 1.40(2)
C11_12 H11_12 0.9300
C7_12 C12_12 1.38(2)
C7_12 P1_12 1.759(17)
C12_12 H12_12 0.9300
P1_12 C01_12 1.795(17)
P1_12 C6_12 1.836(18)
C6_12 C5_12 1.37(2)
C6_12 C1_12 1.40(2)
C1_12 C2_12 1.42(2)
C1_12 H1_12 0.9300
C2_12 C3_12 1.35(2)
C2_12 H2_12 0.9300
C3_12 C4_12 1.36(2)
C3_12 H3_12 0.9300
C4_12 C5_12 1.47(2)
C4_12 H4_12 0.9300
C5_12 H5_12 0.9300
C01_12 C02_12 1.55(2)
C01_12 H01A_12 0.9700
C01_12 H01B_12 0.9700
C02_12 C03_12 1.47(2)
C02_12 H02A_12 0.9700
C02_12 H02B_12 0.9700
C03_12 P2_12 1.828(17)
C03_12 H03A_12 0.9700
C03_12 H03B_12 0.9700
P2_12 C19_12 1.787(18)
P2_12 C13_12 1.854(19)
C19_12 C20_12 1.32(2)
C19_12 C24_12 1.40(2)
C20_12 C21_12 1.45(2)
C20_12 H20_12 0.9300
C21_12 C22_12 1.32(2)
C21_12 H21_12 0.9300
C22_12 C23_12 1.36(2)
C22_12 H22_12 0.9300
C23_12 C24_12 1.41(2)
C23_12 H23_12 0.9300
C24_12 H24_12 0.9300
C13_12 C14_12 1.35(2)
C13_12 C18_12 1.37(2)
C14_12 C15_12 1.47(2)
C14_12 H14_12 0.9300
C15_12 C16_12 1.38(2)
C15_12 H15_12 0.9300
C16_12 C17_12 1.33(2)
C16_12 H16_12 0.9300
C17_12 C18_12 1.38(2)
C17_12 H17_12 0.9300
C18_12 H18_12 0.9300
C8_13 C9_13 1.40(2)
C8_13 C7_13 1.41(2)
C8_13 H8_13 0.9300
C9_13 C10_13 1.36(2)
C9_13 H9_13 0.9300
C10_13 C11_13 1.44(2)
C10_13 H10_13 0.9300
C11_13 C12_13 1.40(2)
C11_13 H11_13 0.9300
C7_13 C12_13 1.37(2)
C7_13 P1_13 1.755(18)
C12_13 H12_13 0.9300
P1_13 C01_13 1.804(18)
P1_13 C6_13 1.844(18)
C6_13 C5_13 1.37(2)
C6_13 C1_13 1.40(2)
C1_13 C2_13 1.42(2)
C1_13 H1_13 0.9300
C2_13 C3_13 1.35(2)
C2_13 H2_13 0.9300
C3_13 C4_13 1.36(2)
C3_13 H3_13 0.9300
C4_13 C5_13 1.47(2)
C4_13 H4_13 0.9300
C5_13 H5_13 0.9300
C01_13 C02_13 1.55(2)
C01_13 H01A_13 0.9700
C01_13 H01B_13 0.9700
C02_13 C03_13 1.47(2)
C02_13 H02A_13 0.9700
C02_13 H02B_13 0.9700
C03_13 P2_13 1.854(18)
C03_13 H03A_13 0.9700
C03_13 H03B_13 0.9700
P2_13 C19_13 1.786(18)
P2_13 C13_13 1.855(19)
C19_13 C20_13 1.32(2)
C19_13 C24_13 1.40(2)
C20_13 C21_13 1.45(2)
C20_13 H20_13 0.9300
C21_13 C22_13 1.32(2)
C21_13 H21_13 0.9300
C22_13 C23_13 1.37(2)
C22_13 H22_13 0.9300
C23_13 C24_13 1.42(2)
C23_13 H23_13 0.9300
C24_13 H24_13 0.9300
C13_13 C14_13 1.34(2)
C13_13 C18_13 1.37(2)
C14_13 C15_13 1.47(2)
C14_13 H14_13 0.9300
C15_13 C16_13 1.37(3)
C15_13 H15_13 0.9300
C16_13 C17_13 1.33(3)
C16_13 H16_13 0.9300
C17_13 C18_13 1.38(2)
C17_13 H17_13 0.9300
C18_13 H18_13 0.9300
C8_14 C9_14 1.39(2)
C8_14 C7_14 1.42(2)
C8_14 H8_14 0.9300
C9_14 C10_14 1.35(2)
C9_14 H9_14 0.9300
C10_14 C11_14 1.45(2)
C10_14 H10_14 0.9300
C11_14 C12_14 1.40(2)
C11_14 H11_14 0.9300
C7_14 C12_14 1.37(2)
C7_14 P1_14 1.758(17)
C12_14 H12_14 0.9300
P1_14 C01_14 1.802(18)
P1_14 C6_14 1.837(18)
C6_14 C5_14 1.37(2)
C6_14 C1_14 1.39(2)
C1_14 C2_14 1.42(2)
C1_14 H1_14 0.9300
C2_14 C3_14 1.35(2)
C2_14 H2_14 0.9300
C3_14 C4_14 1.36(2)
C3_14 H3_14 0.9300
C4_14 C5_14 1.46(2)
C4_14 H4_14 0.9300
C5_14 H5_14 0.9300
C01_14 C02_14 1.55(2)
C01_14 H01A_14 0.9700
C01_14 H01B_14 0.9700
C02_14 C03_14 1.463(19)
C02_14 H02A_14 0.9700
C02_14 H02B_14 0.9700
C03_14 P2_14 1.857(18)
C03_14 H03A_14 0.9700
C03_14 H03B_14 0.9700
P2_14 C19_14 1.797(18)
P2_14 C13_14 1.867(19)
C19_14 C20_14 1.32(2)
C19_14 C24_14 1.41(2)
C20_14 C21_14 1.45(2)
C20_14 H20_14 0.9300
C21_14 C22_14 1.32(2)
C21_14 H21_14 0.9300
C22_14 C23_14 1.37(2)
C22_14 H22_14 0.9300
C23_14 C24_14 1.42(2)
C23_14 H23_14 0.9300
C24_14 H24_14 0.9300
C13_14 C14_14 1.35(2)
C13_14 C18_14 1.37(2)
C14_14 C15_14 1.46(2)
C14_14 H14_14 0.9300
C15_14 C16_14 1.38(2)
C15_14 H15_14 0.9300
C16_14 C17_14 1.33(2)
C16_14 H16_14 0.9300
C17_14 C18_14 1.38(2)
C17_14 H17_14 0.9300
C18_14 H18_14 0.9300
C8_15 C9_15 1.39(2)
C8_15 C7_15 1.41(2)
C8_15 H8_15 0.9300
C9_15 C10_15 1.36(2)
C9_15 H9_15 0.9300
C10_15 C11_15 1.45(2)
C10_15 H10_15 0.9300
C11_15 C12_15 1.40(2)
C11_15 H11_15 0.9300
C7_15 C12_15 1.36(2)
C7_15 P1_15 1.755(17)
C12_15 H12_15 0.9300
P1_15 C01_15 1.802(17)
P1_15 C6_15 1.845(18)
C6_15 C5_15 1.36(2)
C6_15 C1_15 1.40(2)
C1_15 C2_15 1.43(2)
C1_15 H1_15 0.9300
C2_15 C3_15 1.35(2)
C2_15 H2_15 0.9300
C3_15 C4_15 1.36(2)
C3_15 H3_15 0.9300
C4_15 C5_15 1.47(2)
C4_15 H4_15 0.9300
C5_15 H5_15 0.9300
C01_15 C02_15 1.55(2)
C01_15 H01A_15 0.9700
C01_15 H01B_15 0.9700
C02_15 C03_15 1.47(2)
C02_15 H02A_15 0.9700
C02_15 H02B_15 0.9700
C03_15 P2_15 1.853(18)
C03_15 H03A_15 0.9700
C03_15 H03B_15 0.9700
P2_15 C19_15 1.779(18)
P2_15 C13_15 1.862(19)
C19_15 C20_15 1.31(2)
C19_15 C24_15 1.41(2)
C20_15 C21_15 1.45(2)
C20_15 H20_15 0.9300
C21_15 C22_15 1.31(2)
C21_15 H21_15 0.9300
C22_15 C23_15 1.37(2)
C22_15 H22_15 0.9300
C23_15 C24_15 1.42(2)
C23_15 H23_15 0.9300
C24_15 H24_15 0.9300
C13_15 C14_15 1.35(2)
C13_15 C18_15 1.36(2)
C14_15 C15_15 1.47(3)
C14_15 H14_15 0.9300
C15_15 C16_15 1.38(3)
C15_15 H15_15 0.9300
C16_15 C17_15 1.33(3)
C16_15 H16_15 0.9300
C17_15 C18_15 1.39(2)
C17_15 H17_15 0.9300
C18_15 H18_15 0.9300
C8_16 C9_16 1.40(2)
C8_16 C7_16 1.40(2)
C8_16 H8_16 0.9300
C9_16 C10_16 1.36(2)
C9_16 H9_16 0.9300
C10_16 C11_16 1.45(2)
C10_16 H10_16 0.9300
C11_16 C12_16 1.41(2)
C11_16 H11_16 0.9300
C7_16 C12_16 1.37(2)
C7_16 P1_16 1.756(17)
C12_16 H12_16 0.9300
P1_16 C01_16 1.807(17)
P1_16 C6_16 1.838(18)
C6_16 C5_16 1.37(2)
C6_16 C1_16 1.40(2)
C1_16 C2_16 1.42(2)
C1_16 H1_16 0.9300
C2_16 C3_16 1.35(2)
C2_16 H2_16 0.9300
C3_16 C4_16 1.37(2)
C3_16 H3_16 0.9300
C4_16 C5_16 1.47(2)
C4_16 H4_16 0.9300
C5_16 H5_16 0.9300
C01_16 C02_16 1.56(2)
C01_16 H01A_16 0.9700
C01_16 H01B_16 0.9700
C02_16 C03_16 1.48(2)
C02_16 H02A_16 0.9700
C02_16 H02B_16 0.9700
C03_16 P2_16 1.849(18)
C03_16 H03A_16 0.9700
C03_16 H03B_16 0.9700
P2_16 C19_16 1.784(19)
P2_16 C13_16 1.85(2)
C19_16 C20_16 1.32(2)
C19_16 C24_16 1.40(2)
C20_16 C21_16 1.45(2)
C20_16 H20_16 0.9300
C21_16 C22_16 1.31(3)
C21_16 H21_16 0.9300
C22_16 C23_16 1.37(3)
C22_16 H22_16 0.9300
C23_16 C24_16 1.41(2)
C23_16 H23_16 0.9300
C24_16 H24_16 0.9300
C13_16 C14_16 1.35(2)
C13_16 C18_16 1.37(2)
C14_16 C15_16 1.48(3)
C14_16 H14_16 0.9300
C15_16 C16_16 1.38(3)
C15_16 H15_16 0.9300
C16_16 C17_16 1.33(3)
C16_16 H16_16 0.9300
C17_16 C18_16 1.39(3)
C17_16 H17_16 0.9300
C18_16 H18_16 0.9300
OAB_17 SAE_17 1.489(11)
SAE_17 OAH_17 1.470(11)
SAE_17 OAF_17 1.471(10)
SAE_17 CAD_17 1.690(10)
CAD_17 FAC_17 1.395(11)
CAD_17 FAG_17 1.401(11)
CAD_17 FAA_17 1.412(11)
OAB_18 SAE_18 1.490(10)
SAE_18 OAH_18 1.472(10)
SAE_18 OAF_18 1.473(10)
SAE_18 CAD_18 1.683(10)
CAD_18 FAG_18 1.404(11)
CAD_18 FAA_18 1.405(11)
CAD_18 FAC_18 1.408(11)
OAB_19 SAE_19 1.489(11)
SAE_19 OAH_19 1.480(11)
SAE_19 OAF_19 1.492(11)
SAE_19 CAD_19 1.674(11)
CAD_19 FAC_19 1.405(12)
CAD_19 FAG_19 1.407(12)
CAD_19 FAA_19 1.408(12)
OAB_20 SAE_20 1.510(11)
SAE_20 OAH_20 1.468(11)
SAE_20 OAF_20 1.479(11)
SAE_20 CAD_20 1.670(11)
CAD_20 FAG_20 1.405(12)
CAD_20 FAC_20 1.409(12)
CAD_20 FAA_20 1.417(12)
OAB_21 SAE_21 1.490(11)
SAE_21 OAH_21 1.488(11)
SAE_21 OAF_21 1.501(11)
SAE_21 CAD_21 1.672(11)
CAD_21 FAA_21 1.410(12)
CAD_21 FAC_21 1.411(12)
CAD_21 FAG_21 1.415(12)
OAB_22 SAE_22 1.505(11)
SAE_22 OAH_22 1.483(11)
SAE_22 OAF_22 1.486(11)
SAE_22 CAD_22 1.666(11)
CAD_22 FAG_22 1.402(12)
CAD_22 FAC_22 1.409(12)
CAD_22 FAA_22 1.415(12)
OAB_23 SAE_23 1.488(11)
SAE_23 OAF_23 1.475(11)
SAE_23 OAH_23 1.500(12)
SAE_23 CAD_23 1.670(11)
CAD_23 FAG_23 1.410(12)
CAD_23 FAA_23 1.411(12)
CAD_23 FAC_23 1.418(12)
OAB_24 SAE_24 1.482(11)
SAE_24 OAH_24 1.472(11)
SAE_24 OAF_24 1.485(11)
SAE_24 CAD_24 1.686(10)
CAD_24 FAC_24 1.404(11)
CAD_24 FAA_24 1.406(11)
CAD_24 FAG_24 1.413(12)
OAB_25 SAE_25 1.491(12)
SAE_25 OAF_25 1.482(11)
SAE_25 OAH_25 1.483(11)
SAE_25 CAD_25 1.673(11)
CAD_25 FAG_25 1.412(12)
CAD_25 FAA_25 1.413(12)
CAD_25 FAC_25 1.414(12)
OAB_26 SAE_26 1.493(11)
SAE_26 OAF_26 1.468(11)
SAE_26 OAH_26 1.485(11)
SAE_26 CAD_26 1.669(11)
CAD_26 FAG_26 1.403(12)
CAD_26 FAA_26 1.404(12)
CAD_26 FAC_26 1.411(12)
OAB_27 SAE_27 1.500(12)
SAE_27 OAF_27 1.477(11)
SAE_27 OAH_27 1.477(11)
SAE_27 CAD_27 1.669(11)
CAD_27 FAG_27 1.410(12)
CAD_27 FAC_27 1.412(12)
CAD_27 FAA_27 1.418(12)
OAB_28 SAE_28 1.497(11)
SAE_28 OAH_28 1.475(11)
SAE_28 OAF_28 1.495(12)
SAE_28 CAD_28 1.666(11)
CAD_28 FAG_28 1.404(12)
CAD_28 FAC_28 1.407(12)
CAD_28 FAA_28 1.414(12)
OAB_29 SAE_29 1.490(11)
SAE_29 OAF_29 1.484(11)
SAE_29 OAH_29 1.491(11)
SAE_29 CAD_29 1.672(11)
CAD_29 FAA_29 1.412(12)
CAD_29 FAC_29 1.412(12)
CAD_29 FAG_29 1.415(12)
OAB_30 SAE_30 1.488(11)
SAE_30 OAF_30 1.478(11)
SAE_30 OAH_30 1.504(12)
SAE_30 CAD_30 1.667(11)
CAD_30 FAA_30 1.410(12)
CAD_30 FAC_30 1.413(12)
CAD_30 FAG_30 1.414(12)
OAB_31 SAE_31 1.497(11)
SAE_31 OAH_31 1.482(11)
SAE_31 OAF_31 1.484(11)
SAE_31 CAD_31 1.666(11)
CAD_31 FAG_31 1.407(12)
CAD_31 FAA_31 1.413(12)
CAD_31 FAC_31 1.414(12)
OAB_32 SAE_32 1.508(11)
SAE_32 OAH_32 1.461(11)
SAE_32 OAF_32 1.477(11)
SAE_32 CAD_32 1.665(11)
CAD_32 FAG_32 1.403(12)
CAD_32 FAA_32 1.415(12)
CAD_32 FAC_32 1.417(12)
OAB_33 SAE_33 1.491(11)
SAE_33 OAH_33 1.481(11)
SAE_33 OAF_33 1.487(11)
SAE_33 CAD_33 1.668(11)
CAD_33 FAC_33 1.409(12)
CAD_33 FAA_33 1.412(12)
CAD_33 FAG_33 1.412(12)
OAB_34 SAE_34 1.491(11)
SAE_34 OAH_34 1.472(11)
SAE_34 OAF_34 1.491(11)
SAE_34 CAD_34 1.668(11)
CAD_34 FAC_34 1.405(12)
CAD_34 FAG_34 1.408(12)
CAD_34 FAA_34 1.416(12)
