#------------------------------------------------------------------------------
#$Date: 2015-10-06 15:52:22 +0300 (Tue, 06 Oct 2015) $
#$Revision: 160517 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/40/4344085.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_4344085
loop_
_publ_author_name
'Rohacova, Jana'
'Sekine, Akiko'
'Kawano, Tsubasa'
'Tamari, Sho'
'Ishitani, Osamu'
_publ_section_title
;
 Trinuclear and Tetranuclear Re(I) Rings Connected with Phenylene,
 Vinylene, and Ethynylene Chains: Synthesis, Photophysics, and Redox
 Properties.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8769
_journal_page_last               8777
_journal_paper_doi               10.1021/acs.inorgchem.5b01397
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C114 H88 F18 N6 O6 P9 Re3'
_chemical_formula_weight         2817.23
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   29.0902(5)
_cell_length_b                   29.0902(5)
_cell_length_c                   14.1738(3)
_cell_measurement_reflns_used    118987
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.231
_cell_measurement_theta_min      3.038
_cell_volume                     10387.5(3)
_computing_cell_refinement       'RAPID-AUTO  (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO  (Rigaku, 1998)'
_computing_data_reduction        'RAPID-AUTO  (Rigaku, 1998)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID-II with VariMax007'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.3023
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            118987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.231
_diffrn_reflns_theta_min         3.038
_diffrn_source                   'sealed tube x-ray'
_exptl_absorpt_coefficient_mu    6.604
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR,T.Higashi,RIGAKU
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       prism
_exptl_crystal_F_000             4152
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.076
_refine_diff_density_max         1.461
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.235
_refine_ls_abs_structure_details
;
 Flack x determined using 3829 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         12645
_refine_ls_number_restraints     287
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1672P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2252
_refine_ls_wR_factor_ref         0.2371
_reflns_Friedel_coverage         0.878
_reflns_friedel_fraction_full    0.997
_reflns_friedel_fraction_max     0.996
_reflns_number_gt                10026
_reflns_number_total             12645
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01397_si_002.cif
_cod_data_source_block           R3vi
_cod_depositor_comments
'Adding full bibliography for 4344084--4344087.cif.'
_cod_original_cell_volume        10387.5(4)
_cod_database_code               4344085
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.412
_shelx_estimated_absorpt_t_max   0.634
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N 0.2760(13) -0.006(2) 0.168(4) 0.059(10) Uani 0.5 1 d G U P A -1
C3A C 0.2660(11) 0.0285(16) 0.117(3) 0.050(11) Uani 0.5 1 d G U P A -1
H3A H 0.2915 0.0520 0.0725 0.060 Uiso 0.5 1 calc R U P A -1
C4A C 0.2188(13) 0.0288(15) 0.130(2) 0.084(17) Uani 0.5 1 d G U P A -1
H4A H 0.2120 0.0525 0.0947 0.100 Uiso 0.5 1 calc R U P A -1
C5A C 0.1816(12) -0.0057(18) 0.195(3) 0.072(13) Uani 0.5 1 d G U P A -1
H5A H 0.1493 -0.0054 0.2035 0.086 Uiso 0.5 1 calc R U P A -1
C6A C 0.1915(14) -0.0404(15) 0.246(2) 0.096(15) Uani 0.5 1 d G U P A -1
H6A H 0.1661 -0.0640 0.2902 0.116 Uiso 0.5 1 calc R U P A -1
C7A C 0.2387(17) -0.0407(17) 0.233(3) 0.072(13) Uani 0.5 1 d G U P A -1
N2A N 0.3166(11) -0.0578(9) 0.2759(16) 0.029(6) Uani 0.5 1 d G U P A -1
C8A C 0.2662(13) -0.0654(13) 0.293(2) 0.080(16) Uani 0.5 1 d G U P A -1
C9A C 0.2334(11) -0.1029(17) 0.359(3) 0.12(2) Uani 0.5 1 d G U P A -1
H9A H 0.1989 -0.1081 0.3710 0.141 Uiso 0.5 1 calc R U P A -1
C10A C 0.2509(12) -0.1328(14) 0.408(2) 0.086(17) Uani 0.5 1 d G U P A -1
H10A H 0.2284 -0.1584 0.4527 0.103 Uiso 0.5 1 calc DR U P A -1
C11A C 0.3013(13) -0.1252(14) 0.390(3) 0.12(2) Uani 0.5 1 d G U P A -1
H11A H 0.3132 -0.1456 0.4236 0.139 Uiso 0.5 1 calc R U P A -1
C12A C 0.3341(11) -0.0877(13) 0.324(2) 0.054(14) Uani 0.5 1 d G U P A -1
H12A H 0.3685 -0.0825 0.3126 0.065 Uiso 0.5 1 calc R U P A -1
O1A O 0.4014(16) 0.0847(13) 0.007(2) 0.058(8) Uani 0.5 1 d . U P A -1
C1A C 0.377(2) 0.042(2) 0.074(4) 0.076(18) Uani 0.5 1 d D U P A -1
N1B N 0.5010(5) -0.1858(4) 0.0445(8) 0.050(4) Uani 1 1 d G U . B -1
C7B C 0.5097(6) -0.1681(4) -0.0484(9) 0.046(5) Uani 1 1 d G U . B -1
C6B C 0.5165(6) -0.1977(5) -0.1181(7) 0.059(6) Uani 1 1 d G U . B -1
H6B H 0.5224 -0.1856 -0.1816 0.071 Uiso 1 1 calc R U . B -1
C5B C 0.5146(6) -0.2451(5) -0.0950(9) 0.068(7) Uani 1 1 d G U . B -1
H5B H 0.5193 -0.2653 -0.1427 0.081 Uiso 1 1 calc R U . B -1
C4B C 0.5059(6) -0.2628(4) -0.0022(10) 0.060(6) Uani 1 1 d G U . B -1
H4B H 0.5046 -0.2951 0.0136 0.072 Uiso 1 1 calc R U . B -1
C3B C 0.4991(6) -0.2331(5) 0.0676(8) 0.055(5) Uani 1 1 d G U . B -1
H3B H 0.4932 -0.2452 0.1311 0.066 Uiso 1 1 calc R U . B -1
Re1A Re 0.35559(4) 0.0000 0.1667 0.0411(3) Uani 1 2 d S T P . .
Re1B Re 0.48673(3) -0.13843(3) 0.14446(6) 0.0355(2) Uani 1 1 d . . . . .
P1 P 0.3200(2) -0.07612(19) 0.0620(4) 0.0439(12) Uani 1 1 d . . . . .
P2 P 0.39519(18) -0.17858(17) 0.0954(3) 0.0364(10) Uani 1 1 d . . . . .
P3 P 0.57903(19) -0.08949(19) 0.1864(4) 0.0408(10) Uani 1 1 d . . . . .
O1B O 0.4617(6) -0.0723(6) 0.2850(9) 0.047(3) Uani 1 1 d . . . . .
O2B O 0.4613(7) -0.2204(6) 0.3016(12) 0.068(5) Uani 1 1 d . . . . .
N2B N 0.5058(6) -0.0938(5) 0.0095(11) 0.036(3) Uani 1 1 d . . . . .
O2A O 0.4623(7) 0.0000 0.1667 0.048(5) Uani 1 2 d S TU P . .
C2A C 0.4172(11) 0.0000 0.1667 0.049(7) Uani 1 2 d DS TU P A .
C13A C 0.3372(6) -0.0687(6) -0.0618(8) 0.056(6) Uani 1 1 d G U . . .
C14A C 0.3872(5) -0.0284(6) -0.0891(10) 0.056(5) Uani 1 1 d G U . . .
H14A H 0.4114 -0.0051 -0.0432 0.067 Uiso 1 1 calc R U . . .
C15A C 0.4017(5) -0.0222(6) -0.1837(11) 0.075(7) Uani 1 1 d G U . . .
H15A H 0.4358 0.0053 -0.2024 0.090 Uiso 1 1 calc R U . . .
C16A C 0.3663(7) -0.0564(7) -0.2509(8) 0.072(7) Uani 1 1 d G U . . .
H16A H 0.3762 -0.0522 -0.3156 0.087 Uiso 1 1 calc R U . . .
C17A C 0.3163(6) -0.0967(6) -0.2236(10) 0.079(8) Uani 1 1 d G U . . .
H17A H 0.2921 -0.1200 -0.2695 0.095 Uiso 1 1 calc R U . . .
C18A C 0.3018(5) -0.1029(5) -0.1290(12) 0.074(7) Uani 1 1 d G U . . .
H18A H 0.2677 -0.1304 -0.1103 0.089 Uiso 1 1 calc R U . . .
C19A C 0.2479(5) -0.1138(6) 0.0617(13) 0.065(7) Uani 1 1 d G U . . .
C20A C 0.2204(6) -0.0917(6) 0.0192(11) 0.063(7) Uani 1 1 d G U . . .
H20A H 0.2390 -0.0602 -0.0172 0.076 Uiso 1 1 calc R U . . .
C21A C 0.1657(6) -0.1156(8) 0.0300(13) 0.078(8) Uiso 1 1 d G . . . .
H21A H 0.1469 -0.1005 0.0010 0.093 Uiso 1 1 calc R U . . .
C22A C 0.1385(5) -0.1617(8) 0.0833(16) 0.105(8) Uani 1 1 d G U . . .
H22A H 0.1011 -0.1781 0.0906 0.126 Uiso 1 1 calc R U . . .
C23A C 0.1660(7) -0.1838(7) 0.1257(14) 0.105(8) Uani 1 1 d G U . . .
H23A H 0.1474 -0.2153 0.1622 0.126 Uiso 1 1 calc R U . . .
C24A C 0.2207(7) -0.1599(7) 0.1149(13) 0.101(10) Uani 1 1 d G U . . .
H24A H 0.2395 -0.1750 0.1440 0.121 Uiso 1 1 calc R U . . .
C25A C 0.3402(7) -0.1217(7) 0.0965(14) 0.040(4) Uani 1 1 d . . . . .
H25A H 0.3253 -0.1404 0.1536 0.048 Uiso 1 1 calc R U . . .
C26A C 0.3737(8) -0.1329(7) 0.0522(14) 0.041(4) Uani 1 1 d . . . . .
H26A H 0.3876 -0.1159 -0.0065 0.050 Uiso 1 1 calc R U . . .
C27A C 0.3803(7) -0.2210(7) -0.0122(15) 0.041(4) Uani 1 1 d . . . . .
C28A C 0.3790(8) -0.2060(8) -0.1009(15) 0.046(5) Uani 1 1 d . . . . .
H28A H 0.3802 -0.1731 -0.1103 0.055 Uiso 1 1 calc R U . . .
C29A C 0.3761(9) -0.2351(11) -0.1794(18) 0.063(6) Uani 1 1 d . . . . .
H29A H 0.3772 -0.2231 -0.2420 0.075 Uiso 1 1 calc R U . . .
C30A C 0.3713(9) -0.2864(9) -0.1569(18) 0.061(6) Uani 1 1 d . . . . .
H30A H 0.3686 -0.3085 -0.2084 0.073 Uiso 1 1 calc R U . . .
C31A C 0.3705(9) -0.3048(9) -0.0698(15) 0.059(6) Uani 1 1 d . . . . .
H31A H 0.3662 -0.3391 -0.0599 0.070 Uiso 1 1 calc R U . . .
C32A C 0.3763(8) -0.2708(7) 0.0077(14) 0.043(5) Uani 1 1 d . . . . .
H32A H 0.3775 -0.2812 0.0708 0.051 Uiso 1 1 calc R U . . .
C33A C 0.3434(8) -0.2191(7) 0.1778(14) 0.040(4) Uani 1 1 d . . . . .
C34A C 0.2942(9) -0.2567(8) 0.1469(15) 0.049(5) Uani 1 1 d . . . . .
H34A H 0.2880 -0.2629 0.0811 0.059 Uiso 1 1 calc R U . . .
C35A C 0.2510(8) -0.2873(9) 0.2127(18) 0.062(6) Uani 1 1 d . . . . .
H35A H 0.2164 -0.3134 0.1932 0.075 Uiso 1 1 calc R U . . .
C36A C 0.2642(10) -0.2758(9) 0.2994(18) 0.066(7) Uani 1 1 d . . . . .
H36A H 0.2362 -0.2955 0.3427 0.079 Uiso 1 1 calc R U . . .
C37A C 0.3101(8) -0.2411(7) 0.3399(15) 0.049(5) Uani 1 1 d . . . . .
H37A H 0.3149 -0.2380 0.4064 0.059 Uiso 1 1 calc R U . . .
C38A C 0.3499(9) -0.2102(8) 0.2774(15) 0.052(5) Uani 1 1 d . . . . .
H38A H 0.3825 -0.1821 0.3010 0.062 Uiso 1 1 calc R U . . .
C1B C 0.4720(7) -0.0958(7) 0.2326(15) 0.043(5) Uani 1 1 d . U . . .
C2B C 0.4698(9) -0.1893(9) 0.2443(15) 0.053(6) Uani 1 1 d . . . . .
C12B C 0.5049(9) -0.0469(8) 0.0008(15) 0.050(5) Uani 1 1 d . . . . .
H12B H 0.4967 -0.0321 0.0535 0.060 Uiso 1 1 calc R U . . .
C11B C 0.5160(9) -0.0223(10) -0.0854(14) 0.053(5) Uani 1 1 d . . . . .
H11B H 0.5214 0.0128 -0.0888 0.064 Uiso 1 1 calc R U . . .
C10B C 0.5195(11) -0.0449(10) -0.1647(19) 0.074(8) Uani 1 1 d . . . . .
H10B H 0.5226 -0.0288 -0.2244 0.089 Uiso 1 1 calc R U . . .
C9B C 0.5182(10) -0.0982(10) -0.1557(14) 0.069(8) Uani 1 1 d . . . . .
H9B H 0.5226 -0.1158 -0.2085 0.083 Uiso 1 1 calc R U . . .
C8B C 0.5101(8) -0.1192(8) -0.0635(14) 0.045(5) Uani 1 1 d . . . . .
C19B C 0.6209(8) -0.1129(8) 0.1279(16) 0.049(5) Uani 1 1 d . . . . .
C24B C 0.6350(11) -0.1035(9) 0.0310(18) 0.069(7) Uani 1 1 d . . . . .
H24B H 0.6238 -0.0824 -0.0019 0.082 Uiso 1 1 calc R U . . .
C23B C 0.6638(11) -0.1218(10) -0.023(3) 0.092(11) Uani 1 1 d . . . . .
H23B H 0.6717 -0.1149 -0.0879 0.110 Uiso 1 1 calc R U . . .
C22B C 0.6786(12) -0.1505(12) 0.033(2) 0.080(8) Uani 1 1 d . . . . .
H22B H 0.6987 -0.1644 0.0037 0.096 Uiso 1 1 calc R U . . .
C21B C 0.6665(15) -0.1613(13) 0.129(2) 0.093(11) Uani 1 1 d . . . . .
H21B H 0.6788 -0.1818 0.1609 0.111 Uiso 1 1 calc R U . . .
C20B C 0.6377(10) -0.1436(8) 0.1788(16) 0.055(6) Uani 1 1 d . . . . .
H20B H 0.6297 -0.1516 0.2438 0.067 Uiso 1 1 calc R U . . .
C13B C 0.6004(8) -0.0785(8) 0.3109(16) 0.050(5) Uani 1 1 d . U . . .
C18B C 0.6542(8) -0.0486(8) 0.3347(15) 0.049(5) Uani 1 1 d . U . . .
H18B H 0.6798 -0.0380 0.2856 0.059 Uiso 1 1 calc R U . . .
C17B C 0.6711(10) -0.0345(10) 0.4215(18) 0.068(7) Uani 1 1 d . . . . .
H17B H 0.7081 -0.0145 0.4345 0.082 Uiso 1 1 calc R U . . .
C16B C 0.6330(12) -0.0498(11) 0.497(2) 0.086(10) Uani 1 1 d . . . . .
H16B H 0.6447 -0.0397 0.5599 0.103 Uiso 1 1 calc R U . . .
C15B C 0.5764(12) -0.0807(10) 0.4756(18) 0.067(6) Uani 1 1 d . . . . .
H15B H 0.5507 -0.0921 0.5244 0.080 Uiso 1 1 calc R U . . .
C14B C 0.5616(9) -0.0930(8) 0.3833(15) 0.052(5) Uani 1 1 d . . . . .
H14B H 0.5250 -0.1113 0.3673 0.062 Uiso 1 1 calc R U . . .
C25B C 0.6092(7) -0.0220(7) 0.1417(13) 0.036(4) Uani 1 1 d . . . . .
H63 H 0.6091 -0.0181 0.0751 0.043 Uiso 1 1 calc R U . . .
P4 P 0.1317(2) -0.4438(3) 0.2523(4) 0.0572(15) Uani 1 1 d D . . . .
F1 F 0.1310(7) -0.4222(7) 0.1479(11) 0.100(6) Uani 1 1 d D . . . .
F2 F 0.1932(6) -0.4192(6) 0.2434(13) 0.091(5) Uani 1 1 d D . . . .
F3 F 0.1353(6) -0.4619(6) 0.3561(10) 0.082(5) Uani 1 1 d D . . . .
F4 F 0.0680(5) -0.4675(7) 0.2681(12) 0.086(5) Uani 1 1 d D . . . .
F5 F 0.1428(7) -0.3884(6) 0.2921(10) 0.085(5) Uani 1 1 d D . . . .
F6 F 0.1220(7) -0.5030(6) 0.2204(16) 0.110(7) Uani 1 1 d D . . . .
P5 P 0.0594(13) -0.1933(13) 0.384(2) 0.094(7) Uiso 0.25 1 d D . P C -1
F7 F 0.088(3) -0.1323(19) 0.348(6) 0.19(2) Uiso 0.25 1 d D . P C -1
F8 F 0.114(2) -0.192(3) 0.366(6) 0.19(2) Uiso 0.25 1 d D . P C -1
F9 F 0.036(3) -0.2522(19) 0.416(6) 0.19(2) Uiso 0.25 1 d D . P C -1
F10 F 0.004(2) -0.194(3) 0.403(6) 0.19(2) Uiso 0.25 1 d D . P C -1
F11 F 0.081(3) -0.171(3) 0.485(4) 0.19(2) Uiso 0.25 1 d D . P C -1
F12 F 0.040(3) -0.219(3) 0.276(4) 0.19(2) Uiso 0.25 1 d D . P C -1
P6 P 0.0927(13) -0.2377(14) 0.408(2) 0.094(7) Uiso 0.25 1 d D . P D -2
F13 F 0.121(4) -0.266(4) 0.356(6) 0.25(3) Uiso 0.25 1 d D . P D -2
F14 F 0.1495(16) -0.199(3) 0.452(6) 0.25(3) Uiso 0.25 1 d D . P D -2
F15 F 0.074(3) -0.205(4) 0.471(4) 0.25(3) Uiso 0.25 1 d D . P D -2
F16 F 0.035(2) -0.275(3) 0.364(6) 0.25(3) Uiso 0.25 1 d D . P D -2
F17 F 0.110(4) -0.196(3) 0.327(5) 0.25(3) Uiso 0.25 1 d D . P D -2
F18 F 0.080(4) -0.2747(18) 0.506(3) 0.25(3) Uiso 0.25 1 d D . P D -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C3A N1A C7A 120.0 . .
C3A N1A Re1A 121(2) . .
C7A N1A Re1A 118(2) . .
C4A C3A N1A 120.0 . .
C4A C3A H3A 120.0 . .
N1A C3A H3A 120.0 . .
C3A C4A C5A 120.0 . .
C3A C4A H4A 120.0 . .
C5A C4A H4A 120.0 . .
C4A C5A C6A 120.0 . .
C4A C5A H5A 120.0 . .
C6A C5A H5A 120.0 . .
C7A C6A C5A 120.0 . .
C7A C6A H6A 120.0 . .
C5A C6A H6A 120.0 . .
C6A C7A N1A 120.0 . .
C6A C7A C8A 131(3) . .
N1A C7A C8A 107(3) . .
C8A N2A C12A 120.0 . .
C8A N2A Re1A 110.8(16) . .
C12A N2A Re1A 129.2(16) . .
N2A C8A C9A 120.0 . .
N2A C8A C7A 125(3) . .
C9A C8A C7A 115(3) . .
C10A C9A C8A 120.0 . .
C10A C9A H9A 120.0 . .
C8A C9A H9A 120.0 . .
C11A C10A C9A 120.0 . .
C11A C10A H10A 120.0 . .
C9A C10A H10A 120.0 . .
C12A C11A C10A 120.0 . .
C12A C11A H11A 120.0 . .
C10A C11A H11A 120.0 . .
C11A C12A N2A 120.0 . .
C11A C12A H12A 120.0 . .
N2A C12A H12A 120.0 . .
O1A C1A Re1A 170(5) . .
C7B N1B C3B 120.0 . .
C7B N1B Re1B 116.3(6) . .
C3B N1B Re1B 123.6(6) . .
N1B C7B C6B 120.0 . .
N1B C7B C8B 114.8(11) . .
C6B C7B C8B 125.2(11) . .
C5B C6B C7B 120.0 . .
C5B C6B H6B 120.0 . .
C7B C6B H6B 120.0 . .
C6B C5B C4B 120.0 . .
C6B C5B H5B 120.0 . .
C4B C5B H5B 120.0 . .
C5B C4B C3B 120.0 . .
C5B C4B H4B 120.0 . .
C3B C4B H4B 120.0 . .
C4B C3B N1B 120.0 . .
C4B C3B H3B 120.0 . .
N1B C3B H3B 120.0 . .
C1A Re1A C2A 89.1(17) . .
C1A Re1A N2A 171.7(19) . .
C2A Re1A N2A 97.9(8) . .
C1A Re1A N1A 94(2) . .
C2A Re1A N1A 175.9(13) . .
N2A Re1A N1A 78.9(15) . .
C1A Re1A P1 89(2) . 5
C2A Re1A P1 88.32(13) . 5
N2A Re1A P1 95.7(6) . 5
N1A Re1A P1 94.5(16) . 5
C1A Re1A P1 91(2) . .
C2A Re1A P1 88.32(13) . .
N2A Re1A P1 84.8(6) . .
N1A Re1A P1 88.8(16) . .
P1 Re1A P1 176.6(3) 5 .
C2B Re1B C1B 88.0(8) . .
C2B Re1B N1B 92.8(7) . .
C1B Re1B N1B 178.3(6) . .
C2B Re1B N2B 167.3(7) . .
C1B Re1B N2B 104.5(6) . .
N1B Re1B N2B 74.7(5) . .
C2B Re1B P3 93.1(6) . .
C1B Re1B P3 90.0(5) . .
N1B Re1B P3 91.5(4) . .
N2B Re1B P3 89.3(4) . .
C2B Re1B P2 92.5(6) . .
C1B Re1B P2 87.3(5) . .
N1B Re1B P2 91.1(4) . .
N2B Re1B P2 85.8(4) . .
P3 Re1B P2 173.69(16) . .
C25A P1 C13A 100.4(8) . .
C25A P1 C19A 105.4(8) . .
C13A P1 C19A 103.7(8) . .
C25A P1 Re1A 111.4(7) . .
C13A P1 Re1A 121.2(5) . .
C19A P1 Re1A 113.0(6) . .
C33A P2 C26A 102.3(9) . .
C33A P2 C27A 104.7(9) . .
C26A P2 C27A 98.9(9) . .
C33A P2 Re1B 119.2(7) . .
C26A P2 Re1B 116.0(6) . .
C27A P2 Re1B 113.0(6) . .
C25B P3 C13B 102.0(8) . .
C25B P3 C19B 100.9(9) . .
C13B P3 C19B 105.3(10) . .
C25B P3 Re1B 110.3(6) . .
C13B P3 Re1B 121.3(7) . .
C19B P3 Re1B 114.5(7) . .
C8B N2B C12B 122.6(17) . .
C8B N2B Re1B 114.6(12) . .
C12B N2B Re1B 122.1(13) . .
O2A C2A Re1A 180.0 . .
C14A C13A C18A 120.0 . .
C14A C13A P1 118.8(9) . .
C18A C13A P1 121.2(9) . .
C15A C14A C13A 120.0 . .
C15A C14A H14A 120.0 . .
C13A C14A H14A 120.0 . .
C14A C15A C16A 120.0 . .
C14A C15A H15A 120.0 . .
C16A C15A H15A 120.0 . .
C17A C16A C15A 120.0 . .
C17A C16A H16A 120.0 . .
C15A C16A H16A 120.0 . .
C16A C17A C18A 120.0 . .
C16A C17A H17A 120.0 . .
C18A C17A H17A 120.0 . .
C17A C18A C13A 120.0 . .
C17A C18A H18A 120.0 . .
C13A C18A H18A 120.0 . .
C20A C19A C24A 120.0 . .
C20A C19A P1 118.7(9) . .
C24A C19A P1 120.6(9) . .
C21A C20A C19A 120.0 . .
C21A C20A H20A 120.0 . .
C19A C20A H20A 120.0 . .
C22A C21A C20A 120.0 . .
C22A C21A H21A 120.0 . .
C20A C21A H21A 120.0 . .
C21A C22A C23A 120.0 . .
C21A C22A H22A 120.0 . .
C23A C22A H22A 120.0 . .
C24A C23A C22A 120.0 . .
C24A C23A H23A 120.0 . .
C22A C23A H23A 120.0 . .
C23A C24A C19A 120.0 . .
C23A C24A H24A 120.0 . .
C19A C24A H24A 120.0 . .
C26A C25A P1 127.9(15) . .
C26A C25A H25A 116.1 . .
P1 C25A H25A 116.1 . .
C25A C26A P2 125.4(16) . .
C25A C26A H26A 117.3 . .
P2 C26A H26A 117.3 . .
C28A C27A C32A 121.1(19) . .
C28A C27A P2 125.9(14) . .
C32A C27A P2 112.6(15) . .
C27A C28A C29A 124(2) . .
C27A C28A H28A 117.9 . .
C29A C28A H28A 117.9 . .
C28A C29A C30A 113(2) . .
C28A C29A H29A 123.3 . .
C30A C29A H29A 123.3 . .
C31A C30A C29A 126(2) . .
C31A C30A H30A 117.2 . .
C29A C30A H30A 117.2 . .
C30A C31A C32A 117(2) . .
C30A C31A H31A 121.4 . .
C32A C31A H31A 121.4 . .
C31A C32A C27A 118.3(19) . .
C31A C32A H32A 120.9 . .
C27A C32A H32A 120.9 . .
C34A C33A C38A 116.8(19) . .
C34A C33A P2 120.9(16) . .
C38A C33A P2 121.9(15) . .
C33A C34A C35A 121(2) . .
C33A C34A H34A 119.3 . .
C35A C34A H34A 119.3 . .
C36A C35A C34A 114(2) . .
C36A C35A H35A 123.2 . .
C34A C35A H35A 123.2 . .
C35A C36A C37A 132(2) . .
C35A C36A H36A 114.1 . .
C37A C36A H36A 114.1 . .
C36A C37A C38A 114(2) . .
C36A C37A H37A 122.8 . .
C38A C37A H37A 122.8 . .
C37A C38A C33A 121.7(19) . .
C37A C38A H38A 119.2 . .
C33A C38A H38A 119.2 . .
O1B C1B Re1B 177.6(16) . .
O2B C2B Re1B 177(2) . .
C11B C12B N2B 119(2) . .
C11B C12B H12B 120.7 . .
N2B C12B H12B 120.7 . .
C10B C11B C12B 123(2) . .
C10B C11B H11B 118.4 . .
C12B C11B H11B 118.3 . .
C11B C10B C9B 117(2) . .
C11B C10B H10B 121.3 . .
C9B C10B H10B 121.3 . .
C8B C9B C10B 115(2) . .
C8B C9B H9B 122.4 . .
C10B C9B H9B 122.4 . .
N2B C8B C9B 122(2) . .
N2B C8B C7B 119.0(17) . .
C9B C8B C7B 119.0(19) . .
C20B C19B C24B 117(2) . .
C20B C19B P3 120.1(18) . .
C24B C19B P3 122.7(17) . .
C23B C24B C19B 128(3) . .
C23B C24B H24B 116.0 . .
C19B C24B H24B 116.0 . .
C22B C23B C24B 111(3) . .
C22B C23B H23B 124.7 . .
C24B C23B H23B 124.7 . .
C23B C22B C21B 125(3) . .
C23B C22B H22B 117.5 . .
C21B C22B H22B 117.5 . .
C20B C21B C22B 123(2) . .
C20B C21B H21B 118.3 . .
C22B C21B H21B 118.3 . .
C21B C20B C19B 116(2) . .
C21B C20B H20B 122.0 . .
C19B C20B H20B 122.0 . .
C18B C13B C14B 119(2) . .
C18B C13B P3 120.9(17) . .
C14B C13B P3 119.3(16) . .
C17B C18B C13B 123(2) . .
C17B C18B H18B 118.4 . .
C13B C18B H18B 118.4 . .
C18B C17B C16B 119(2) . .
C18B C17B H17B 120.4 . .
C16B C17B H17B 120.4 . .
C17B C16B C15B 120(2) . .
C17B C16B H16B 120.1 . .
C15B C16B H16B 120.1 . .
C14B C15B C16B 118(2) . .
C14B C15B H15B 121.0 . .
C16B C15B H15B 121.0 . .
C15B C14B C13B 121(2) . .
C15B C14B H14B 119.6 . .
C13B C14B H14B 119.6 . .
C25B C25B P3 127(2) 5 .
C25B C25B H63 116.5 5 .
P3 C25B H63 116.5 . .
F2 P4 F3 88.7(9) . .
F2 P4 F5 87.6(9) . .
F3 P4 F5 89.6(9) . .
F2 P4 F1 89.0(10) . .
F3 P4 F1 176.8(10) . .
F5 P4 F1 88.0(9) . .
F2 P4 F4 176.3(10) . .
F3 P4 F4 88.9(9) . .
F5 P4 F4 89.4(9) . .
F1 P4 F4 93.3(10) . .
F2 P4 F6 91.0(9) . .
F3 P4 F6 85.1(10) . .
F5 P4 F6 174.6(10) . .
F1 P4 F6 97.2(11) . .
F4 P4 F6 91.7(9) . .
F9 P5 F11 93(3) . .
F9 P5 F8 88(3) . .
F11 P5 F8 87(3) . .
F9 P5 F7 175(3) . .
F11 P5 F7 88(3) . .
F8 P5 F7 88(3) . .
F9 P5 F10 93(3) . .
F11 P5 F10 93(3) . .
F8 P5 F10 180(3) . .
F7 P5 F10 92(3) . .
F9 P5 F12 85(3) . .
F11 P5 F12 175(3) . .
F8 P5 F12 89(3) . .
F7 P5 F12 94(3) . .
F10 P5 F12 91(3) . .
F17 P6 F14 86(3) . .
F17 P6 F15 91(3) . .
F14 P6 F15 85(2) . .
F17 P6 F13 91(3) . .
F14 P6 F13 86(3) . .
F15 P6 F13 170(3) . .
F17 P6 F16 93(3) . .
F14 P6 F16 178(3) . .
F15 P6 F16 94(3) . .
F13 P6 F16 96(3) . .
F17 P6 F18 171(3) . .
F14 P6 F18 87(3) . .
F15 P6 F18 83(2) . .
F13 P6 F18 94(3) . .
F16 P6 F18 94(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1A C3A 1.3900 .
N1A C7A 1.3900 .
N1A Re1A 2.23(2) .
C3A C4A 1.3900 .
C3A H3A 0.9500 .
C4A C5A 1.3900 .
C4A H4A 0.9500 .
C5A C6A 1.3900 .
C5A H5A 0.9500 .
C6A C7A 1.3900 .
C6A H6A 0.9500 .
C7A C8A 1.57(3) .
N2A C8A 1.3900 .
N2A C12A 1.3900 .
N2A Re1A 2.15(2) .
C8A C9A 1.3900 .
C9A C10A 1.3900 .
C9A H9A 0.9500 .
C10A C11A 1.3900 .
C10A H10A 0.9500 .
C11A C12A 1.3900 .
C11A H11A 0.9500 .
C12A H12A 0.9500 .
O1A C1A 1.44(6) .
C1A Re1A 1.68(5) .
N1B C7B 1.3900 .
N1B C3B 1.3900 .
N1B Re1B 2.155(9) .
C7B C6B 1.3900 .
C7B C8B 1.43(2) .
C6B C5B 1.3900 .
C6B H6B 0.9500 .
C5B C4B 1.3900 .
C5B H5B 0.9500 .
C4B C3B 1.3900 .
C4B H4B 0.9500 .
C3B H3B 0.9500 .
Re1A C2A 1.79(3) .
Re1A P1 2.426(5) 5
Re1A P1 2.426(5) .
Re1B C2B 1.93(2) .
Re1B C1B 1.95(2) .
Re1B N2B 2.220(15) .
Re1B P3 2.401(5) .
Re1B P2 2.414(5) .
P1 C25A 1.767(19) .
P1 C13A 1.808(13) .
P1 C19A 1.816(13) .
P2 C33A 1.80(2) .
P2 C26A 1.832(18) .
P2 C27A 1.87(2) .
P3 C25B 1.817(18) .
P3 C13B 1.85(2) .
P3 C19B 1.86(2) .
O1B C1B 1.15(3) .
O2B C2B 1.15(3) .
N2B C8B 1.31(2) .
N2B C12B 1.38(2) .
O2A C2A 1.31(3) .
C13A C14A 1.3900 .
C13A C18A 1.3900 .
C14A C15A 1.3900 .
C14A H14A 0.9500 .
C15A C16A 1.3900 .
C15A H15A 0.9500 .
C16A C17A 1.3900 .
C16A H16A 0.9500 .
C17A C18A 1.3900 .
C17A H17A 0.9500 .
C18A H18A 0.9500 .
C19A C20A 1.3900 .
C19A C24A 1.3900 .
C20A C21A 1.3900 .
C20A H20A 0.9500 .
C21A C22A 1.3900 .
C21A H21A 0.9500 .
C22A C23A 1.3900 .
C22A H22A 0.9500 .
C23A C24A 1.3900 .
C23A H23A 0.9500 .
C24A H24A 0.9500 .
C25A C26A 1.33(3) .
C25A H25A 0.9500 .
C26A H26A 0.9500 .
C27A C28A 1.34(3) .
C27A C32A 1.42(2) .
C28A C29A 1.38(3) .
C28A H28A 0.9500 .
C29A C30A 1.46(3) .
C29A H29A 0.9500 .
C30A C31A 1.34(3) .
C30A H30A 0.9500 .
C31A C32A 1.43(3) .
C31A H31A 0.9500 .
C32A H32A 0.9500 .
C33A C34A 1.37(3) .
C33A C38A 1.43(3) .
C34A C35A 1.46(3) .
C34A H34A 0.9500 .
C35A C36A 1.28(3) .
C35A H35A 0.9500 .
C36A C37A 1.34(3) .
C36A H36A 0.9500 .
C37A C38A 1.38(3) .
C37A H37A 0.9500 .
C38A H38A 0.9500 .
C12B C11B 1.37(3) .
C12B H12B 0.9500 .
C11B C10B 1.33(3) .
C11B H11B 0.9500 .
C10B C9B 1.54(4) .
C10B H10B 0.9500 .
C9B C8B 1.41(3) .
C9B H9B 0.9500 .
C19B C20B 1.41(3) .
C19B C24B 1.42(3) .
C24B C23B 1.42(4) .
C24B H24B 0.9500 .
C23B C22B 1.36(4) .
C23B H23B 0.9500 .
C22B C21B 1.40(4) .
C22B H22B 0.9500 .
C21B C20B 1.38(4) .
C21B H21B 0.9500 .
C20B H20B 0.9500 .
C13B C18B 1.40(3) .
C13B C14B 1.42(3) .
C18B C17B 1.31(3) .
C18B H18B 0.9500 .
C17B C16B 1.44(4) .
C17B H17B 0.9500 .
C16B C15B 1.46(4) .
C16B H16B 0.9500 .
C15B C14B 1.37(3) .
C15B H15B 0.9500 .
C14B H14B 0.9500 .
C25B C25B 1.32(3) 5
C25B H63 0.9500 .
P4 F2 1.564(15) .
P4 F3 1.583(15) .
P4 F5 1.583(16) .
P4 F1 1.612(17) .
P4 F4 1.638(14) .
P4 F6 1.661(18) .
P5 F9 1.56(3) .
P5 F11 1.56(3) .
P5 F8 1.58(3) .
P5 F7 1.62(3) .
P5 F10 1.62(3) .
P5 F12 1.67(3) .
P6 F17 1.56(3) .
P6 F14 1.59(3) .
P6 F15 1.59(3) .
P6 F13 1.60(3) .
P6 F16 1.61(3) .
P6 F18 1.68(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C7A N1A C3A C4A 0.0 .
Re1A N1A C3A C4A -170(4) .
N1A C3A C4A C5A 0.0 .
C3A C4A C5A C6A 0.0 .
C4A C5A C6A C7A 0.0 .
C5A C6A C7A N1A 0.0 .
C5A C6A C7A C8A 165(5) .
C3A N1A C7A C6A 0.0 .
Re1A N1A C7A C6A 171(4) .
C3A N1A C7A C8A -168(4) .
Re1A N1A C7A C8A 2(2) .
C12A N2A C8A C9A 0.0 .
Re1A N2A C8A C9A 177.5(16) .
C12A N2A C8A C7A -170(4) .
Re1A N2A C8A C7A 7(4) .
C6A C7A C8A N2A -173(3) .
N1A C7A C8A N2A -7(4) .
C6A C7A C8A C9A 16(5) .
N1A C7A C8A C9A -177.3(17) .
N2A C8A C9A C10A 0.0 .
C7A C8A C9A C10A 171(4) .
C8A C9A C10A C11A 0.0 .
C9A C10A C11A C12A 0.0 .
C10A C11A C12A N2A 0.0 .
C8A N2A C12A C11A 0.0 .
Re1A N2A C12A C11A -177.0(19) .
C3B N1B C7B C6B 0.0 .
Re1B N1B C7B C6B -176.7(9) .
C3B N1B C7B C8B 179.3(15) .
Re1B N1B C7B C8B 2.5(14) .
N1B C7B C6B C5B 0.0 .
C8B C7B C6B C5B -179.2(16) .
C7B C6B C5B C4B 0.0 .
C6B C5B C4B C3B 0.0 .
C5B C4B C3B N1B 0.0 .
C7B N1B C3B C4B 0.0 .
Re1B N1B C3B C4B 176.5(9) .
O1A C1A Re1A C2A -78(23) .
O1A C1A Re1A N1A 104(23) .
O1A C1A Re1A P1 10(23) 5
O1A C1A Re1A P1 -167(23) .
C25A P1 C13A C14A -91.5(10) .
C19A P1 C13A C14A 159.7(9) .
Re1A P1 C13A C14A 31.5(10) .
C25A P1 C13A C18A 87.7(10) .
C19A P1 C13A C18A -21.1(10) .
Re1A P1 C13A C18A -149.2(7) .
C18A C13A C14A C15A 0.0 .
P1 C13A C14A C15A 179.2(11) .
C13A C14A C15A C16A 0.0 .
C14A C15A C16A C17A 0.0 .
C15A C16A C17A C18A 0.0 .
C16A C17A C18A C13A 0.0 .
C14A C13A C18A C17A 0.0 .
P1 C13A C18A C17A -179.2(11) .
C25A P1 C19A C20A -167.1(11) .
C13A P1 C19A C20A -62.0(12) .
Re1A P1 C19A C20A 71.0(11) .
C25A P1 C19A C24A 22.6(12) .
C13A P1 C19A C24A 127.7(10) .
Re1A P1 C19A C24A -99.2(9) .
C24A C19A C20A C21A 0.0 .
P1 C19A C20A C21A -170.3(14) .
C19A C20A C21A C22A 0.0 .
C20A C21A C22A C23A 0.0 .
C21A C22A C23A C24A 0.0 .
C22A C23A C24A C19A 0.0 .
C20A C19A C24A C23A 0.0 .
P1 C19A C24A C23A 170.1(14) .
C13A P1 C25A C26A 19(2) .
C19A P1 C25A C26A 126.6(18) .
Re1A P1 C25A C26A -110.5(18) .
P1 C25A C26A P2 177.0(11) .
C33A P2 C26A C25A 21.0(19) .
C27A P2 C26A C25A 128.3(17) .
Re1B P2 C26A C25A -110.6(16) .
C33A P2 C27A C28A 131.9(18) .
C26A P2 C27A C28A 27(2) .
Re1B P2 C27A C28A -96.8(18) .
C33A P2 C27A C32A -55.3(16) .
C26A P2 C27A C32A -160.7(15) .
Re1B P2 C27A C32A 75.9(15) .
C32A C27A C28A C29A -3(3) .
P2 C27A C28A C29A 169.4(18) .
C27A C28A C29A C30A 3(3) .
C28A C29A C30A C31A -1(4) .
C29A C30A C31A C32A -2(4) .
C30A C31A C32A C27A 3(3) .
C28A C27A C32A C31A -1(3) .
P2 C27A C32A C31A -173.7(16) .
C26A P2 C33A C34A 73.5(18) .
C27A P2 C33A C34A -29.4(19) .
Re1B P2 C33A C34A -156.9(14) .
C26A P2 C33A C38A -100.1(17) .
C27A P2 C33A C38A 157.1(16) .
Re1B P2 C33A C38A 29.5(18) .
C38A C33A C34A C35A -2(3) .
P2 C33A C34A C35A -176.0(17) .
C33A C34A C35A C36A -1(4) .
C34A C35A C36A C37A 0(5) .
C35A C36A C37A C38A 4(4) .
C36A C37A C38A C33A -6(3) .
C34A C33A C38A C37A 6(3) .
P2 C33A C38A C37A 179.7(17) .
C8B N2B C12B C11B -9(3) .
Re1B N2B C12B C11B -178.6(16) .
N2B C12B C11B C10B 11(4) .
C12B C11B C10B C9B -8(4) .
C11B C10B C9B C8B 4(4) .
C12B N2B C8B C9B 5(3) .
Re1B N2B C8B C9B 175.3(18) .
C12B N2B C8B C7B -178.8(18) .
Re1B N2B C8B C7B -8(2) .
C10B C9B C8B N2B -2(3) .
C10B C9B C8B C7B -179(2) .
N1B C7B C8B N2B 4(2) .
C6B C7B C8B N2B -176.7(14) .
N1B C7B C8B C9B -179.5(17) .
C6B C7B C8B C9B 0(3) .
C25B P3 C19B C20B 138.1(17) .
C13B P3 C19B C20B 32.4(19) .
Re1B P3 C19B C20B -103.4(17) .
C25B P3 C19B C24B -45(2) .
C13B P3 C19B C24B -150.8(19) .
Re1B P3 C19B C24B 73(2) .
C20B C19B C24B C23B 1(4) .
P3 C19B C24B C23B -176(2) .
C19B C24B C23B C22B -1(4) .
C24B C23B C22B C21B 1(5) .
C23B C22B C21B C20B 0(6) .
C22B C21B C20B C19B -1(5) .
C24B C19B C20B C21B 0(3) .
P3 C19B C20B C21B 177(2) .
C25B P3 C13B C18B -55.1(19) .
C19B P3 C13B C18B 49.8(19) .
Re1B P3 C13B C18B -178.1(14) .
C25B P3 C13B C14B 114.4(17) .
C19B P3 C13B C14B -140.6(16) .
Re1B P3 C13B C14B -8.6(19) .
C14B C13B C18B C17B 2(3) .
P3 C13B C18B C17B 172(2) .
C13B C18B C17B C16B -1(4) .
C18B C17B C16B C15B 0(4) .
C17B C16B C15B C14B -2(4) .
C16B C15B C14B C13B 4(3) .
C18B C13B C14B C15B -4(3) .
P3 C13B C14B C15B -173.6(17) .
C13B P3 C25B C25B -11.7(10) 5
C19B P3 C25B C25B -120.1(8) 5
Re1B P3 C25B C25B 118.4(4) 5
