#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/12/7211283.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_7211283
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Kuzmin, Alexey V.'
'Simonov, Sergey V.'
'Yudanova, Evgeniya I.'
'Khasanov, Salavat S.'
'Saito, Gunzi'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Experimental observation of C60 LUMO splitting in the C60(2-) dianions
 due to the Jahn-Teller effect. Comparison with the C60(˙-) radical
 anions.
;
_journal_issue                   23
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              9136
_journal_page_last               9144
_journal_paper_doi               10.1039/c3cp44359k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         ' C60, 2(C36 H30 N P2), 2(C6 H4 Cl2)'
_chemical_formula_sum            'C144 H68 Cl4 N2 P4'
_chemical_formula_weight         2091.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.424(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9324(4)
_cell_length_b                   23.1418(8)
_cell_length_c                   17.7613(6)
_cell_measurement_reflns_used    27536
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.4696
_cell_measurement_theta_min      1.7265
_cell_volume                     4838.4(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            74532
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         32.54
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         16545
_refine_ls_number_restraints     322
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0519P)²+2.6890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                14193
_reflns_number_total             16545
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3cp44359k.txt
_cod_data_source_block           PPN2_C60_DCB2_100K
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7211283
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9773(7) 0.4081(4) 0.2925(4) 0.0152(7) Uani 0.449(4) 1 d PG A 1
C2 C 0.9624(8) 0.4668(4) 0.2774(4) 0.0163(7) Uani 0.449(4) 1 d PG A 1
H2 H 0.9301 0.4908 0.3116 0.020 Uiso 0.449(4) 1 calc PR A 1
C3 C 0.9949(8) 0.4904(5) 0.2123(4) 0.0190(10) Uani 0.449(4) 1 d PG A 1
H3 H 0.9848 0.5305 0.2020 0.023 Uiso 0.449(4) 1 calc PR A 1
C4 C 1.0422(6) 0.4553(7) 0.1623(4) 0.0202(12) Uani 0.449(4) 1 d PG A 1
H4 H 1.0643 0.4714 0.1178 0.024 Uiso 0.449(4) 1 calc PR A 1
C5 C 1.0570(4) 0.3966(7) 0.1773(3) 0.0224(10) Uani 0.449(4) 1 d PG A 1
H5 H 1.0893 0.3726 0.1431 0.027 Uiso 0.449(4) 1 calc PR A 1
C6 C 1.0245(6) 0.3730(5) 0.2424(3) 0.0210(8) Uani 0.449(4) 1 d PG A 1
H6 H 1.0346 0.3329 0.2527 0.025 Uiso 0.449(4) 1 calc PR A 1
C1B C 0.9806(15) 0.4003(6) 0.2896(7) 0.0152(7) Uani 0.159(16) 1 d PG A 2
C2B C 0.9750(13) 0.4587(6) 0.2712(7) 0.0163(7) Uani 0.159(16) 1 d PG A 2
H2B H 0.9458 0.4855 0.3037 0.020 Uiso 0.159(16) 1 calc PR A 2
C3B C 1.0121(13) 0.4780(6) 0.2054(6) 0.0190(10) Uani 0.159(16) 1 d PG A 2
H3B H 1.0083 0.5179 0.1928 0.023 Uiso 0.159(16) 1 calc PR A 2
C4B C 1.0549(12) 0.4388(8) 0.1580(5) 0.0202(12) Uani 0.159(16) 1 d PG A 2
H4B H 1.0803 0.4520 0.1130 0.024 Uiso 0.159(16) 1 calc PR A 2
C5B C 1.0606(10) 0.3804(8) 0.1764(6) 0.0224(10) Uani 0.159(16) 1 d PG A 2
H5B H 1.0898 0.3537 0.1439 0.027 Uiso 0.159(16) 1 calc PR A 2
C6B C 1.0234(14) 0.3611(6) 0.2422(8) 0.0210(8) Uani 0.159(16) 1 d PG A 2
H6B H 1.0273 0.3212 0.2548 0.025 Uiso 0.159(16) 1 calc PR A 2
C1C C 0.9719(12) 0.4153(4) 0.2973(6) 0.0152(7) Uani 0.391(17) 1 d PG A 3
C2C C 0.9500(10) 0.4739(4) 0.2864(6) 0.0163(7) Uani 0.391(17) 1 d PG A 3
H2C H 0.9134 0.4948 0.3215 0.020 Uiso 0.391(17) 1 calc PR A 3
C3C C 0.9817(7) 0.5020(3) 0.2240(6) 0.0190(10) Uani 0.391(17) 1 d PG A 3
H3C H 0.9667 0.5421 0.2164 0.023 Uiso 0.391(17) 1 calc PR A 3
C4C C 1.0353(6) 0.4715(4) 0.1725(5) 0.0202(12) Uani 0.391(17) 1 d PG A 3
H4C H 1.0569 0.4907 0.1299 0.024 Uiso 0.391(17) 1 calc PR A 3
C5C C 1.0572(7) 0.4129(4) 0.1835(5) 0.0224(10) Uani 0.391(17) 1 d PG A 3
H5C H 1.0938 0.3920 0.1484 0.027 Uiso 0.391(17) 1 calc PR A 3
C6C C 1.0255(10) 0.3847(3) 0.2459(5) 0.0210(8) Uani 0.391(17) 1 d PG A 3
H6C H 1.0404 0.3446 0.2534 0.025 Uiso 0.391(17) 1 calc PR A 3
C7 C 0.83699(10) 0.31867(5) 0.34053(7) 0.0158(2) Uani 1 1 d . A .
C8 C 0.78581(12) 0.31511(6) 0.26413(7) 0.0229(3) Uani 1 1 d . . .
H8 H 0.8049 0.3421 0.2280 0.027 Uiso 1 1 calc R . .
C9 C 0.70654(14) 0.27173(6) 0.24129(9) 0.0291(3) Uani 1 1 d . . .
H9 H 0.6710 0.2694 0.1895 0.035 Uiso 1 1 calc R . .
C10 C 0.67935(12) 0.23209(6) 0.29370(9) 0.0274(3) Uani 1 1 d . . .
H10 H 0.6266 0.2020 0.2776 0.033 Uiso 1 1 calc R . .
C11 C 0.72894(12) 0.23614(6) 0.36972(9) 0.0247(3) Uani 1 1 d . . .
H11 H 0.7095 0.2091 0.4057 0.030 Uiso 1 1 calc R . .
C12 C 0.80668(11) 0.27953(6) 0.39353(7) 0.0192(2) Uani 1 1 d . . .
H12 H 0.8393 0.2826 0.4459 0.023 Uiso 1 1 calc R . .
C13 C 0.84700(11) 0.42722(5) 0.41724(7) 0.0179(2) Uani 1 1 d . A .
C14 C 0.88495(12) 0.45141(6) 0.48827(8) 0.0237(3) Uani 1 1 d . . .
H14 H 0.9572 0.4410 0.5158 0.028 Uiso 1 1 calc R . .
C15 C 0.81718(14) 0.49089(7) 0.51909(9) 0.0308(3) Uani 1 1 d . . .
H15 H 0.8433 0.5075 0.5677 0.037 Uiso 1 1 calc R . .
C16 C 0.71192(14) 0.50614(7) 0.47922(10) 0.0327(3) Uani 1 1 d . . .
H16 H 0.6660 0.5332 0.5004 0.039 Uiso 1 1 calc R . .
C17 C 0.67355(15) 0.48187(8) 0.40839(11) 0.0418(4) Uani 1 1 d . . .
H17 H 0.6012 0.4923 0.3811 0.050 Uiso 1 1 calc R . .
C18 C 0.74041(14) 0.44239(8) 0.37723(9) 0.0343(4) Uani 1 1 d . . .
H18 H 0.7137 0.4257 0.3287 0.041 Uiso 1 1 calc R . .
C19 C 1.07704(10) 0.23740(5) 0.42950(6) 0.01386(19) Uani 1 1 d . A .
C20 C 1.06649(11) 0.21762(5) 0.35428(7) 0.0184(2) Uani 1 1 d . . .
H20 H 1.0975 0.2395 0.3173 0.022 Uiso 1 1 calc R . .
C21 C 1.01043(12) 0.16586(6) 0.33367(8) 0.0241(3) Uani 1 1 d . . .
H21 H 1.0022 0.1527 0.2824 0.029 Uiso 1 1 calc R . .
C22 C 0.96653(12) 0.13350(6) 0.38774(8) 0.0235(3) Uani 1 1 d . . .
H22 H 0.9278 0.0984 0.3733 0.028 Uiso 1 1 calc R . .
C23 C 0.97896(11) 0.15222(6) 0.46287(8) 0.0210(2) Uani 1 1 d . . .
H23 H 0.9506 0.1294 0.5000 0.025 Uiso 1 1 calc R . .
C24 C 1.03293(11) 0.20449(5) 0.48381(7) 0.0174(2) Uani 1 1 d . . .
H24 H 1.0398 0.2178 0.5350 0.021 Uiso 1 1 calc R . .
C25 C 1.18716(10) 0.30896(5) 0.55321(6) 0.01395(19) Uani 1 1 d . A .
C26 C 1.25337(11) 0.26234(5) 0.58544(7) 0.0191(2) Uani 1 1 d . . .
H26 H 1.2678 0.2306 0.5544 0.023 Uiso 1 1 calc R . .
C27 C 1.29768(13) 0.26265(6) 0.66271(7) 0.0243(3) Uani 1 1 d . . .
H27 H 1.3416 0.2308 0.6848 0.029 Uiso 1 1 calc R . .
C28 C 1.27801(13) 0.30937(6) 0.70792(7) 0.0246(3) Uani 1 1 d . . .
H28 H 1.3082 0.3093 0.7608 0.030 Uiso 1 1 calc R . .
C29 C 1.21441(12) 0.35610(6) 0.67603(7) 0.0237(3) Uani 1 1 d . . .
H29 H 1.2021 0.3882 0.7070 0.028 Uiso 1 1 calc R . .
C30 C 1.16850(11) 0.35606(5) 0.59870(7) 0.0181(2) Uani 1 1 d . . .
H30 H 1.1246 0.3880 0.5770 0.022 Uiso 1 1 calc R . .
C31 C 1.24629(10) 0.32138(5) 0.40217(6) 0.0143(2) Uani 1 1 d . A .
C32 C 1.32381(10) 0.27748(5) 0.39410(7) 0.0178(2) Uani 1 1 d . . .
H32 H 1.3129 0.2398 0.4128 0.021 Uiso 1 1 calc R . .
C33 C 1.41684(11) 0.28896(6) 0.35867(8) 0.0220(2) Uani 1 1 d . . .
H33 H 1.4698 0.2592 0.3536 0.026 Uiso 1 1 calc R . .
C34 C 1.43267(12) 0.34399(6) 0.33059(8) 0.0238(3) Uani 1 1 d . . .
H34 H 1.4963 0.3517 0.3063 0.029 Uiso 1 1 calc R . .
C35 C 1.35564(13) 0.38763(6) 0.33811(8) 0.0246(3) Uani 1 1 d . . .
H35 H 1.3664 0.4251 0.3187 0.030 Uiso 1 1 calc R . .
C36 C 1.26256(11) 0.37671(5) 0.37406(7) 0.0193(2) Uani 1 1 d . . .
H36 H 1.2102 0.4067 0.3795 0.023 Uiso 1 1 calc R . .
N1 N 1.03585(9) 0.35803(4) 0.43900(6) 0.01520(18) Uani 1 1 d . A .
P1 P 0.93216(3) 0.376185(13) 0.375605(17) 0.01390(6) Uani 1 1 d . . .
P2 P 1.12968(2) 0.308873(12) 0.453118(16) 0.01191(6) Uani 1 1 d . . .
C41 C 0.3296(5) 0.3728(3) 0.9787(2) 0.0215(6) Uani 0.6483(14) 1 d PD B 1
C42 C 0.4389(5) 0.3494(4) 1.0121(4) 0.0241(8) Uani 0.6483(14) 1 d PD B 1
C43 C 0.5285(7) 0.3494(6) 0.9700(4) 0.0257(7) Uani 0.6483(14) 1 d PD B 1
C44 C 0.5127(5) 0.3711(3) 0.8936(3) 0.0230(7) Uani 0.6483(14) 1 d PD B 1
C45 C 0.4065(4) 0.3941(3) 0.8602(5) 0.0207(6) Uani 0.6483(14) 1 d PD B 1
C46 C 0.3122(4) 0.3951(2) 0.9031(3) 0.0188(7) Uani 0.6483(14) 1 d PD B 1
C47 C 0.2838(3) 0.40408(12) 1.03751(16) 0.0235(4) Uani 0.6483(14) 1 d PD B 1
C48 C 0.3649(3) 0.40019(13) 1.10772(15) 0.0271(5) Uani 0.6483(14) 1 d PD B 1
C49 C 0.4605(4) 0.3666(3) 1.0914(3) 0.0254(6) Uani 0.6483(14) 1 d PD B 1
C50 C 0.5714(3) 0.38275(15) 1.12698(17) 0.0296(6) Uani 0.6483(14) 1 d PD . 1
C51 C 0.6635(2) 0.38214(9) 1.08375(14) 0.0288(5) Uani 0.6483(14) 1 d PD . 1
C52 C 0.6444(3) 0.36614(15) 1.00725(19) 0.0272(5) Uani 0.6483(14) 1 d PD B 1
C53 C 0.6974(4) 0.3986(2) 0.9522(3) 0.0303(8) Uani 0.6483(14) 1 d PD B 1
C54 C 0.6169(6) 0.4011(4) 0.8813(4) 0.0295(6) Uani 0.6483(14) 1 d PD B 1
C55 C 0.6102(2) 0.45094(14) 0.83774(16) 0.0298(5) Uani 0.6483(14) 1 d PD . 1
C56 C 0.5009(2) 0.47423(12) 0.80275(12) 0.0288(5) Uani 0.6483(14) 1 d PD B 1
C57 C 0.4014(3) 0.44544(19) 0.8138(3) 0.0246(4) Uani 0.6483(14) 1 d PD B 1
C58 C 0.3043(2) 0.47816(11) 0.83000(16) 0.0212(5) Uani 0.6483(14) 1 d PD B 1
C59 C 0.2497(8) 0.4463(3) 0.8844(4) 0.0201(5) Uani 0.6483(14) 1 d PD B 1
C60 C 0.2035(4) 0.47601(17) 0.9406(2) 0.0240(6) Uani 0.6483(14) 1 d PD B 1
C61 C 0.22186(19) 0.45436(11) 1.01833(14) 0.0232(4) Uani 0.6483(14) 1 d PD B 1
C62 C 0.2396(2) 0.50315(13) 1.07031(18) 0.0294(5) Uani 0.6483(14) 1 d PD . 1
C63 C 0.3157(3) 0.50012(13) 1.1382(2) 0.0303(6) Uani 0.6483(14) 1 d PD . 1
C64 C 0.3808(2) 0.44760(12) 1.15728(13) 0.0308(5) Uani 0.6483(14) 1 d PD . 1
C65 C 0.76818(18) 0.44524(12) 0.97564(17) 0.0294(5) Uani 0.6483(14) 1 d PD . 1
C66 C 0.5058(3) 0.53655(15) 0.80557(17) 0.0306(6) Uani 0.6483(14) 1 d PD . 1
C67 C 0.4130(3) 0.56830(13) 0.82106(15) 0.0284(5) Uani 0.6483(14) 1 d PD . 1
C68 C 0.3108(2) 0.53876(10) 0.83399(13) 0.0246(4) Uani 0.6483(14) 1 d PD B 1
C69 C 0.2620(2) 0.56965(10) 0.89118(18) 0.0251(5) Uani 0.6483(14) 1 d PD . 1
C70 C 0.21070(19) 0.53878(11) 0.94394(17) 0.0262(5) Uani 0.6483(14) 1 d PD . 1
C71 C 0.5188(15) 0.3673(9) 0.9077(9) 0.0230(7) Uani 0.2286(9) 1 d PD B 2
C72 C 0.4204(14) 0.3902(9) 0.8619(13) 0.0207(6) Uani 0.2286(9) 1 d PD B 2
C73 C 0.3249(16) 0.3968(8) 0.8936(10) 0.0188(7) Uani 0.2286(9) 1 d PD B 2
C74 C 0.3202(15) 0.3802(7) 0.9687(8) 0.0215(6) Uani 0.2286(9) 1 d PD B 2
C75 C 0.4140(12) 0.3554(8) 1.0145(9) 0.0241(8) Uani 0.2286(9) 1 d PD B 2
C76 C 0.5202(14) 0.3474(12) 0.9825(9) 0.0257(7) Uani 0.2286(9) 1 d PD B 2
C77 C 0.6132(17) 0.3992(11) 0.8879(14) 0.0295(6) Uani 0.2286(9) 1 d PD B 2
C78 C 0.5727(8) 0.4423(4) 0.8310(5) 0.0298(5) Uani 0.2286(9) 1 d PD B 2
C79 C 0.4541(7) 0.4386(3) 0.8155(4) 0.0246(4) Uani 0.2286(9) 1 d PD B 2
C80 C 0.3877(6) 0.4886(3) 0.8040(3) 0.0246(4) Uani 0.2286(9) 1 d PD . 2
C81 C 0.2874(7) 0.4957(3) 0.8362(5) 0.0212(5) Uani 0.2286(9) 1 d PD . 2
C82 C 0.254(2) 0.4513(8) 0.8804(12) 0.0201(5) Uani 0.2286(9) 1 d PD B 2
C83 C 0.2120(15) 0.4649(5) 0.9509(9) 0.0240(6) Uani 0.2286(9) 1 d PD B 2
C84 C 0.2480(5) 0.4201(3) 1.0056(4) 0.0235(4) Uani 0.2286(9) 1 d PD B 2
C85 C 0.2807(5) 0.4337(3) 1.0822(4) 0.0235(4) Uani 0.2286(9) 1 d PD . 2
C86 C 0.3774(9) 0.4109(4) 1.1280(5) 0.0271(5) Uani 0.2286(9) 1 d PD B 2
C87 C 0.4433(12) 0.3713(9) 1.0940(10) 0.0254(6) Uani 0.2286(9) 1 d PD B 2
C88 C 0.5640(11) 0.3730(5) 1.1073(5) 0.0296(6) Uani 0.2286(9) 1 d PD B 2
C89 C 0.6114(5) 0.3597(3) 1.0392(4) 0.0272(5) Uani 0.2286(9) 1 d PD B 2
C90 C 0.7061(5) 0.3887(2) 1.0210(5) 0.0272(5) Uani 0.2286(9) 1 d PD B 2
C91 C 0.7080(15) 0.4083(7) 0.9439(9) 0.0303(8) Uani 0.2286(9) 1 d PD B 2
C92 C 0.7627(6) 0.4661(4) 0.9452(5) 0.0294(5) Uani 0.2286(9) 1 d PD . 2
C93 C 0.7225(8) 0.5065(4) 0.8918(5) 0.0303(6) Uani 0.2286(9) 1 d PD . 2
C94 C 0.6280(7) 0.4953(3) 0.8340(4) 0.0303(6) Uani 0.2286(9) 1 d PD . 2
C95 C 0.2041(6) 0.5216(3) 0.9721(5) 0.0262(5) Uani 0.2286(9) 1 d PD . 2
C96 C 0.4381(9) 0.4530(3) 1.1789(4) 0.0308(5) Uani 0.2286(9) 1 d PD . 2
C97 C 0.5551(9) 0.4546(4) 1.1934(4) 0.0306(6) Uani 0.2286(9) 1 d PD . 2
C98 C 0.6216(7) 0.4153(3) 1.1561(4) 0.0284(5) Uani 0.2286(9) 1 d PD B 2
C99 C 0.7196(6) 0.4455(3) 1.1389(5) 0.0251(5) Uani 0.2286(9) 1 d PD . 2
C100 C 0.7610(6) 0.4331(3) 1.0715(5) 0.0251(5) Uani 0.2286(9) 1 d PD . 2
C101 C 0.4905(13) 0.3689(10) 0.8952(12) 0.0230(7) Uani 0.1231(5) 1 d PD B 3
C102 C 0.3807(11) 0.3928(7) 0.8708(9) 0.0207(6) Uani 0.1231(5) 1 d PD B 3
C103 C 0.3014(17) 0.3938(8) 0.9167(9) 0.0188(7) Uani 0.1231(5) 1 d PD B 3
C104 C 0.3257(17) 0.3763(10) 0.9927(9) 0.0215(6) Uani 0.1231(5) 1 d PD B 3
C105 C 0.4337(16) 0.3542(14) 1.0232(11) 0.0241(8) Uani 0.1231(5) 1 d PD B 3
C106 C 0.5192(17) 0.3480(16) 0.9719(10) 0.0257(7) Uani 0.1231(5) 1 d PD B 3
C107 C 0.5731(10) 0.4024(6) 0.8647(8) 0.0295(6) Uani 0.1231(5) 1 d PD B 3
C108 C 0.5177(12) 0.4471(5) 0.8171(7) 0.0288(5) Uani 0.1231(5) 1 d PD B 3
C109 C 0.3988(16) 0.4408(9) 0.8198(17) 0.0246(4) Uani 0.1231(5) 1 d PD B 3
C110 C 0.3305(11) 0.4912(6) 0.8199(8) 0.0212(5) Uani 0.1231(5) 1 d PD . 3
C111 C 0.2456(9) 0.4922(4) 0.8666(6) 0.0212(5) Uani 0.1231(5) 1 d PD . 3
C112 C 0.2289(9) 0.4484(5) 0.9146(6) 0.0201(5) Uani 0.1231(5) 1 d PD B 3
C113 C 0.2123(12) 0.4602(5) 0.9904(8) 0.0232(4) Uani 0.1231(5) 1 d PD B 3
C114 C 0.2650(14) 0.4157(7) 1.0381(9) 0.0235(4) Uani 0.1231(5) 1 d PD B 3
C115 C 0.3282(11) 0.4259(6) 1.1111(7) 0.0271(5) Uani 0.1231(5) 1 d PD . 3
C116 C 0.4367(10) 0.4042(5) 1.1414(6) 0.0271(5) Uani 0.1231(5) 1 d PD B 3
C117 C 0.4933(10) 0.3672(7) 1.0984(8) 0.0254(6) Uani 0.1231(5) 1 d PD B 3
C118 C 0.6099(11) 0.3730(5) 1.0931(7) 0.0288(5) Uani 0.1231(5) 1 d PD B 3
C119 C 0.6238(13) 0.3599(9) 1.0155(9) 0.0272(5) Uani 0.1231(5) 1 d PD B 3
C120 C 0.7037(11) 0.3928(6) 0.9848(8) 0.0303(8) Uani 0.1231(5) 1 d PD B 3
C121 C 0.6799(10) 0.4136(5) 0.9068(8) 0.0303(8) Uani 0.1231(5) 1 d PD B 3
C122 C 0.7283(10) 0.4718(5) 0.9028(8) 0.0294(5) Uani 0.1231(5) 1 d PD . 3
C123 C 0.6691(14) 0.5155(7) 0.8590(11) 0.0303(6) Uani 0.1231(5) 1 d PD . 3
C124 C 0.5601(12) 0.5028(5) 0.8125(6) 0.0306(6) Uani 0.1231(5) 1 d PD . 3
C125 C 0.2125(10) 0.5163(5) 1.0189(9) 0.0294(5) Uani 0.1231(5) 1 d PD . 3
C126 C 0.5077(13) 0.4485(9) 1.1849(11) 0.0306(6) Uani 0.1231(5) 1 d PD . 3
C127 C 0.6239(11) 0.4521(6) 1.1841(6) 0.0284(5) Uani 0.1231(5) 1 d PD . 3
C128 C 0.6784(9) 0.4154(4) 1.1357(6) 0.0251(5) Uani 0.1231(5) 1 d PD B 3
C129 C 0.7596(11) 0.4482(6) 1.1022(7) 0.0251(5) Uani 0.1231(5) 1 d PD . 3
C130 C 0.7732(9) 0.4384(5) 1.0271(8) 0.0294(5) Uani 0.1231(5) 1 d PD . 3
C1S C 0.26114(13) 0.66270(7) 0.39479(8) 0.0277(3) Uani 1 1 d . . .
C2S C 0.29878(13) 0.61642(7) 0.35630(8) 0.0274(3) Uani 1 1 d . . .
C3S C 0.41433(14) 0.60603(8) 0.36078(9) 0.0328(3) Uani 1 1 d . . .
H3S H 0.4400 0.5741 0.3346 0.039 Uiso 1 1 calc R . .
C4S C 0.49202(14) 0.64263(9) 0.40376(10) 0.0393(4) Uani 1 1 d . . .
H4S H 0.5712 0.6358 0.4069 0.047 Uiso 1 1 calc R . .
C5S C 0.45436(16) 0.68902(9) 0.44203(10) 0.0401(4) Uani 1 1 d . . .
H5S H 0.5079 0.7140 0.4712 0.048 Uiso 1 1 calc R . .
C6S C 0.33938(15) 0.69916(8) 0.43807(9) 0.0339(3) Uani 1 1 d . . .
H6S H 0.3138 0.7309 0.4647 0.041 Uiso 1 1 calc R . .
Cl1 Cl 0.11775(4) 0.67703(2) 0.38890(3) 0.04073(10) Uani 1 1 d . . .
Cl2 Cl 0.20355(4) 0.57106(2) 0.30084(2) 0.03876(10) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C2 C1 C6 120.0 . .
C2 C1 P1 120.7(3) . .
C6 C1 P1 119.3(3) . .
C3 C2 C1 120.0 . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
C2B C1B C6B 120.0 . .
C2B C1B P1 119.3(6) . .
C6B C1B P1 120.7(6) . .
C1B C2B C3B 120.0 . .
C1B C2B H2B 120.0 . .
C3B C2B H2B 120.0 . .
C4B C3B C2B 120.0 . .
C4B C3B H3B 120.0 . .
C2B C3B H3B 120.0 . .
C3B C4B C5B 120.0 . .
C3B C4B H4B 120.0 . .
C5B C4B H4B 120.0 . .
C6B C5B C4B 120.0 . .
C6B C5B H5B 120.0 . .
C4B C5B H5B 120.0 . .
C5B C6B C1B 120.0 . .
C5B C6B H6B 120.0 . .
C1B C6B H6B 120.0 . .
C2C C1C C6C 120.0 . .
C2C C1C P1 122.4(4) . .
C6C C1C P1 117.6(4) . .
C1C C2C C3C 120.0 . .
C1C C2C H2C 120.0 . .
C3C C2C H2C 120.0 . .
C4C C3C C2C 120.0 . .
C4C C3C H3C 120.0 . .
C2C C3C H3C 120.0 . .
C3C C4C C5C 120.0 . .
C3C C4C H4C 120.0 . .
C5C C4C H4C 120.0 . .
C4C C5C C6C 120.0 . .
C4C C5C H5C 120.0 . .
C6C C5C H5C 120.0 . .
C5C C6C C1C 120.0 . .
C5C C6C H6C 120.0 . .
C1C C6C H6C 120.0 . .
C12 C7 C8 119.78(12) . .
C12 C7 P1 117.80(9) . .
C8 C7 P1 122.18(10) . .
C9 C8 C7 119.57(13) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C10 C9 C8 120.32(13) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C11 120.08(13) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 120.28(13) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C11 C12 C7 119.92(12) . .
C11 C12 H12 120.0 . .
C7 C12 H12 120.0 . .
C14 C13 C18 119.74(12) . .
C14 C13 P1 121.20(10) . .
C18 C13 P1 119.06(10) . .
C13 C14 C15 119.94(13) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 120.28(14) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C17 119.93(14) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C18 120.23(15) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C17 C18 C13 119.88(14) . .
C17 C18 H18 120.1 . .
C13 C18 H18 120.1 . .
C24 C19 C20 119.72(11) . .
C24 C19 P2 119.86(9) . .
C20 C19 P2 119.90(9) . .
C21 C20 C19 119.82(12) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C22 C21 C20 120.18(12) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C21 C22 C23 120.29(12) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C22 C23 C24 120.02(12) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C23 C24 C19 119.94(11) . .
C23 C24 H24 120.0 . .
C19 C24 H24 120.0 . .
C30 C25 C26 119.79(11) . .
C30 C25 P2 120.13(9) . .
C26 C25 P2 120.06(9) . .
C27 C26 C25 119.84(11) . .
C27 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
C26 C27 C28 120.16(12) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C29 C28 C27 120.23(12) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C28 C29 C30 120.17(12) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C29 C30 C25 119.79(12) . .
C29 C30 H30 120.1 . .
C25 C30 H30 120.1 . .
C32 C31 C36 119.73(11) . .
C32 C31 P2 120.87(9) . .
C36 C31 P2 119.31(9) . .
C33 C32 C31 119.96(12) . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C32 C33 C34 120.19(12) . .
C32 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
C35 C34 C33 120.06(12) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C36 120.21(12) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C35 C36 C31 119.84(12) . .
C35 C36 H36 120.1 . .
C31 C36 H36 120.1 . .
P2 N1 P1 138.57(7) . .
N1 P1 C1C 114.2(5) . .
N1 P1 C7 115.19(5) . .
C1C P1 C7 109.8(4) . .
N1 P1 C13 108.07(6) . .
C1C P1 C13 103.2(3) . .
C7 P1 C13 105.21(6) . .
N1 P1 C1B 111.2(6) . .
C1C P1 C1B 12.5(6) . .
C7 P1 C1B 102.0(6) . .
C13 P1 C1B 115.2(4) . .
N1 P1 C1 112.7(3) . .
C1C P1 C1 6.4(4) . .
C7 P1 C1 106.0(3) . .
C13 P1 C1 109.4(3) . .
C1B P1 C1 6.1(3) . .
N1 P2 C19 114.39(5) . .
N1 P2 C25 107.49(5) . .
C19 P2 C25 107.13(5) . .
N1 P2 C31 112.83(6) . .
C19 P2 C31 107.46(5) . .
C25 P2 C31 107.17(5) . .
C46 C41 C42 120.3(6) . .
C46 C41 C47 119.1(4) . .
C42 C41 C47 108.3(4) . .
C43 C42 C49 119.3(6) . .
C43 C42 C41 119.8(7) . .
C49 C42 C41 107.5(4) . .
C42 C43 C44 120.8(8) . .
C42 C43 C52 119.9(6) . .
C44 C43 C52 107.5(6) . .
C45 C44 C43 120.1(7) . .
C45 C44 C54 118.8(6) . .
C43 C44 C54 108.8(5) . .
C44 C45 C57 120.1(5) . .
C44 C45 C46 120.1(6) . .
C57 C45 C46 108.8(4) . .
C59 C46 C41 121.1(4) . .
C59 C46 C45 108.3(4) . .
C41 C46 C45 118.8(5) . .
C61 C47 C41 119.3(3) . .
C61 C47 C48 121.0(3) . .
C41 C47 C48 108.1(3) . .
C64 C48 C49 121.0(3) . .
C64 C48 C47 119.7(3) . .
C49 C48 C47 107.3(3) . .
C50 C49 C42 120.7(5) . .
C50 C49 C48 118.5(5) . .
C42 C49 C48 108.8(4) . .
C49 C50 C51 119.8(3) . .
C49 C50 C67 120.1(4) . 3_667
C51 C50 C67 108.4(3) . 3_667
C52 C51 C50 120.4(2) . .
C52 C51 C69 119.9(3) . 3_667
C50 C51 C69 108.2(2) . 3_667
C51 C52 C53 119.9(3) . .
C51 C52 C43 119.8(4) . .
C53 C52 C43 108.1(4) . .
C65 C53 C54 120.7(4) . .
C65 C53 C52 120.6(4) . .
C54 C53 C52 107.7(4) . .
C55 C54 C53 119.1(6) . .
C55 C54 C44 120.2(5) . .
C53 C54 C44 107.9(5) . .
C54 C55 C56 121.0(4) . .
C54 C55 C63 120.5(4) . 3_667
C56 C55 C63 107.2(3) . 3_667
C57 C56 C66 120.0(3) . .
C57 C56 C55 119.0(3) . .
C66 C56 C55 109.1(3) . .
C56 C57 C45 120.9(4) . .
C56 C57 C58 120.1(4) . .
C45 C57 C58 106.1(3) . .
C68 C58 C57 119.4(3) . .
C68 C58 C59 120.0(4) . .
C57 C58 C59 109.1(3) . .
C60 C59 C46 120.1(5) . .
C60 C59 C58 119.8(5) . .
C46 C59 C58 107.8(4) . .
C59 C60 C61 119.6(3) . .
C59 C60 C70 119.5(4) . .
C61 C60 C70 107.8(3) . .
C47 C61 C60 120.9(3) . .
C47 C61 C62 118.6(3) . .
C60 C61 C62 108.7(3) . .
C63 C62 C65 120.4(2) . 3_667
C63 C62 C61 121.3(3) . .
C65 C62 C61 107.2(2) 3_667 .
C62 C63 C64 119.6(3) . .
C62 C63 C55 119.7(3) . 3_667
C64 C63 C55 107.8(3) . 3_667
C48 C64 C66 120.3(3) . 3_667
C48 C64 C63 119.8(3) . .
C66 C64 C63 108.5(3) 3_667 .
C53 C65 C62 119.6(3) . 3_667
C53 C65 C70 119.3(3) . 3_667
C62 C65 C70 109.2(2) 3_667 3_667
C67 C66 C56 120.3(3) . .
C67 C66 C64 119.3(2) . 3_667
C56 C66 C64 107.3(3) . 3_667
C66 C67 C68 119.9(3) . .
C66 C67 C50 120.8(3) . 3_667
C68 C67 C50 106.9(3) . 3_667
C58 C68 C69 120.3(2) . .
C58 C68 C67 120.3(3) . .
C69 C68 C67 109.0(2) . .
C70 C69 C68 119.4(2) . .
C70 C69 C51 120.1(3) . 3_667
C68 C69 C51 107.5(2) . 3_667
C69 C70 C60 120.8(3) . .
C69 C70 C65 120.2(2) . 3_667
C60 C70 C65 107.1(3) . 3_667
C76 C71 C72 123.1(17) . .
C76 C71 C77 120.8(15) . .
C72 C71 C77 106.0(13) . .
C73 C72 C71 118.4(18) . .
C73 C72 C79 117.8(14) . .
C71 C72 C79 109.1(13) . .
C72 C73 C74 122.1(16) . .
C72 C73 C82 121.0(14) . .
C74 C73 C82 105.5(12) . .
C75 C74 C73 121.0(15) . .
C75 C74 C84 117.8(12) . .
C73 C74 C84 111.5(10) . .
C74 C75 C87 120.5(13) . .
C74 C75 C76 118.9(15) . .
C87 C75 C76 108.7(12) . .
C89 C76 C71 120.5(15) . .
C89 C76 C75 108.3(12) . .
C71 C76 C75 116.3(17) . .
C91 C77 C71 118.6(15) . .
C91 C77 C78 122.2(15) . .
C71 C77 C78 109.9(13) . .
C94 C78 C79 121.3(9) . .
C94 C78 C77 118.7(11) . .
C79 C78 C77 107.9(10) . .
C80 C79 C78 120.7(7) . .
C80 C79 C72 120.4(9) . .
C78 C79 C72 107.1(9) . .
C79 C80 C81 122.2(6) . .
C79 C80 C97 118.8(7) . 3_667
C81 C80 C97 107.5(7) . 3_667
C82 C81 C80 118.9(10) . .
C82 C81 C99 119.2(11) . 3_667
C80 C81 C99 109.3(7) . 3_667
C81 C82 C83 119.9(15) . .
C81 C82 C73 119.6(15) . .
C83 C82 C73 107.9(12) . .
C95 C83 C84 122.0(12) . .
C95 C83 C82 119.3(13) . .
C84 C83 C82 108.7(10) . .
C85 C84 C83 120.3(8) . .
C85 C84 C74 118.8(8) . .
C83 C84 C74 106.3(9) . .
C84 C85 C86 123.9(6) . .
C84 C85 C93 120.4(7) . 3_667
C86 C85 C93 103.5(7) . 3_667
C85 C86 C87 117.4(9) . .
C85 C86 C96 113.1(8) . .
C87 C86 C96 116.7(11) . .
C86 C87 C88 122.3(14) . .
C86 C87 C75 121.5(13) . .
C88 C87 C75 104.2(11) . .
C98 C88 C87 120.0(11) . .
C98 C88 C89 116.3(9) . .
C87 C88 C89 112.3(9) . .
C76 C89 C90 119.9(10) . .
C76 C89 C88 106.4(9) . .
C90 C89 C88 122.1(7) . .
C89 C90 C91 120.6(8) . .
C89 C90 C100 120.0(7) . .
C91 C90 C100 106.8(8) . .
C77 C91 C90 119.4(13) . .
C77 C91 C92 116.7(13) . .
C90 C91 C92 110.0(11) . .
C93 C92 C95 124.4(8) . 3_667
C93 C92 C91 120.2(9) . .
C95 C92 C91 103.5(9) 3_667 .
C92 C93 C94 121.8(7) . .
C92 C93 C85 117.0(8) . 3_667
C94 C93 C85 110.0(8) . 3_667
C78 C94 C93 120.3(8) . .
C78 C94 C96 119.1(8) . 3_667
C93 C94 C96 108.3(7) . 3_667
C83 C95 C100 121.5(10) . 3_667
C83 C95 C92 115.8(9) . 3_667
C100 C95 C92 110.3(7) 3_667 3_667
C97 C96 C94 121.5(8) . 3_667
C97 C96 C86 121.7(8) . .
C94 C96 C86 104.9(9) 3_667 .
C96 C97 C98 121.0(7) . .
C96 C97 C80 118.6(9) . 3_667
C98 C97 C80 106.8(8) . 3_667
C88 C98 C99 122.5(9) . .
C88 C98 C97 118.1(8) . .
C99 C98 C97 108.8(7) . .
C100 C99 C98 119.8(7) . .
C100 C99 C81 120.3(7) . 3_667
C98 C99 C81 107.7(8) . 3_667
C99 C100 C95 119.8(6) . 3_667
C99 C100 C90 119.2(8) . .
C95 C100 C90 109.5(7) 3_667 .
C102 C101 C107 109.5(13) . .
C102 C101 C106 119.0(17) . .
C107 C101 C106 118.1(15) . .
C103 C102 C101 121.7(14) . .
C103 C102 C109 123.3(14) . .
C101 C102 C109 105.1(12) . .
C102 C103 C104 121.8(16) . .
C102 C103 C112 116.7(13) . .
C104 C103 C112 106.9(12) . .
C103 C104 C105 120.7(16) . .
C103 C104 C114 107.8(13) . .
C105 C104 C114 120.7(15) . .
C104 C105 C117 124.3(16) . .
C104 C105 C106 118.4(18) . .
C117 C105 C106 107.8(15) . .
C119 C106 C101 121.2(19) . .
C119 C106 C105 106.6(16) . .
C101 C106 C105 118(2) . .
C121 C107 C101 121.7(12) . .
C121 C107 C108 118.5(11) . .
C101 C107 C108 109.6(11) . .
C124 C108 C107 124.6(12) . .
C124 C108 C109 117.9(14) . .
C107 C108 C109 105.7(11) . .
C110 C109 C108 119.1(16) . .
C110 C109 C102 118.4(15) . .
C108 C109 C102 110.0(13) . .
C111 C110 C109 118.8(12) . .
C111 C110 C127 109.3(11) . 3_667
C109 C110 C127 122.1(13) . 3_667
C112 C111 C110 123.3(10) . .
C112 C111 C129 115.9(10) . 3_667
C110 C111 C129 108.1(10) . 3_667
C111 C112 C113 120.7(10) . .
C111 C112 C103 119.4(11) . .
C113 C112 C103 107.6(9) . .
C125 C113 C114 119.1(13) . .
C125 C113 C112 122.1(12) . .
C114 C113 C112 108.1(10) . .
C115 C114 C113 123.2(14) . .
C115 C114 C104 111.6(12) . .
C113 C114 C104 109.3(12) . .
C114 C115 C116 127.7(12) . .
C114 C115 C123 118.0(13) . 3_667
C116 C115 C123 103.2(10) . 3_667
C117 C116 C115 120.4(10) . .
C117 C116 C126 115.3(11) . .
C115 C116 C126 111.5(11) . .
C116 C117 C118 123.3(12) . .
C116 C117 C105 115.3(12) . .
C118 C117 C105 107.5(12) . .
C128 C118 C117 121.2(11) . .
C128 C118 C119 120.7(12) . .
C117 C118 C119 108.1(10) . .
C106 C119 C120 120.0(16) . .
C106 C119 C118 109.9(13) . .
C120 C119 C118 116.6(13) . .
C119 C120 C121 120.9(12) . .
C119 C120 C130 123.7(12) . .
C121 C120 C130 104.9(11) . .
C107 C121 C120 118.0(11) . .
C107 C121 C122 118.5(11) . .
C120 C121 C122 109.5(11) . .
C123 C122 C121 121.6(12) . .
C123 C122 C125 120.6(12) . 3_667
C121 C122 C125 104.8(11) . 3_667
C122 C123 C124 119.6(13) . .
C122 C123 C115 119.6(13) . 3_667
C124 C123 C115 111.2(13) . 3_667
C108 C124 C126 121.9(13) . 3_667
C108 C124 C123 117.0(12) . .
C126 C124 C123 106.8(12) 3_667 .
C130 C125 C113 119.6(13) 3_667 .
C130 C125 C122 109.6(10) 3_667 3_667
C113 C125 C122 119.2(13) . 3_667
C127 C126 C124 122.4(15) . 3_667
C127 C126 C116 121.9(13) . .
C124 C126 C116 107.1(12) 3_667 .
C126 C127 C110 116.4(13) . 3_667
C126 C127 C128 121.3(11) . .
C110 C127 C128 107.5(11) 3_667 .
C118 C128 C129 121.0(11) . .
C118 C128 C127 116.9(10) . .
C129 C128 C127 109.7(10) . .
C130 C129 C128 120.3(10) . .
C130 C129 C111 121.8(11) . 3_667
C128 C129 C111 105.3(10) . 3_667
C125 C130 C129 119.8(11) 3_667 .
C125 C130 C120 111.2(12) 3_667 .
C129 C130 C120 117.7(11) . .
C2S C1S C6S 119.93(15) . .
C2S C1S Cl1 121.08(11) . .
C6S C1S Cl1 118.98(13) . .
C1S C2S C3S 120.32(14) . .
C1S C2S Cl2 120.95(12) . .
C3S C2S Cl2 118.73(12) . .
C4S C3S C2S 119.55(16) . .
C4S C3S H3S 120.2 . .
C2S C3S H3S 120.2 . .
C5S C4S C3S 120.12(16) . .
C5S C4S H4S 119.9 . .
C3S C4S H4S 119.9 . .
C6S C5S C4S 120.39(15) . .
C6S C5S H5S 119.8 . .
C4S C5S H5S 119.8 . .
C5S C6S C1S 119.69(16) . .
C5S C6S H6S 120.2 . .
C1S C6S H6S 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 P1 1.809(3) .
C2 C3 1.3900 .
C2 H2 0.9500 .
C3 C4 1.3900 .
C3 H3 0.9500 .
C4 C5 1.3900 .
C4 H4 0.9500 .
C5 C6 1.3900 .
C5 H5 0.9500 .
C6 H6 0.9500 .
C1B C2B 1.3900 .
C1B C6B 1.3900 .
C1B P1 1.807(9) .
C2B C3B 1.3900 .
C2B H2B 0.9500 .
C3B C4B 1.3900 .
C3B H3B 0.9500 .
C4B C5B 1.3900 .
C4B H4B 0.9500 .
C5B C6B 1.3900 .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C1C C2C 1.3900 .
C1C C6C 1.3900 .
C1C P1 1.786(6) .
C2C C3C 1.3900 .
C2C H2C 0.9500 .
C3C C4C 1.3900 .
C3C H3C 0.9500 .
C4C C5C 1.3900 .
C4C H4C 0.9500 .
C5C C6C 1.3900 .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
C7 C12 1.3962(17) .
C7 C8 1.3963(17) .
C7 P1 1.7938(12) .
C8 C9 1.393(2) .
C8 H8 0.9500 .
C9 C10 1.383(2) .
C9 H9 0.9500 .
C10 C11 1.386(2) .
C10 H10 0.9500 .
C11 C12 1.3853(18) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.3868(18) .
C13 C18 1.3964(18) .
C13 P1 1.7945(13) .
C14 C15 1.3903(19) .
C14 H14 0.9500 .
C15 C16 1.383(2) .
C15 H15 0.9500 .
C16 C17 1.385(2) .
C16 H16 0.9500 .
C17 C18 1.386(2) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.3978(16) .
C19 C20 1.3983(16) .
C19 P2 1.7944(12) .
C20 C21 1.3915(18) .
C20 H20 0.9500 .
C21 C22 1.386(2) .
C21 H21 0.9500 .
C22 C23 1.3875(19) .
C22 H22 0.9500 .
C23 C24 1.3919(17) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.3961(16) .
C25 C26 1.4029(16) .
C25 P2 1.7977(11) .
C26 C27 1.3876(17) .
C26 H26 0.9500 .
C27 C28 1.3895(19) .
C27 H27 0.9500 .
C28 C29 1.387(2) .
C28 H28 0.9500 .
C29 C30 1.3930(17) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.3970(17) .
C31 C36 1.3992(16) .
C31 P2 1.8031(12) .
C32 C33 1.3884(18) .
C32 H32 0.9500 .
C33 C34 1.392(2) .
C33 H33 0.9500 .
C34 C35 1.387(2) .
C34 H34 0.9500 .
C35 C36 1.3918(18) .
C35 H35 0.9500 .
C36 H36 0.9500 .
N1 P2 1.5869(10) .
N1 P1 1.5872(10) .
C41 C46 1.422(5) .
C41 C42 1.447(6) .
C41 C47 1.448(6) .
C42 C43 1.403(7) .
C42 C49 1.446(7) .
C43 C44 1.430(7) .
C43 C52 1.483(8) .
C44 C45 1.412(6) .
C44 C54 1.472(7) .
C45 C57 1.441(7) .
C45 C46 1.459(6) .
C46 C59 1.410(7) .
C47 C61 1.390(3) .
C47 C48 1.451(4) .
C48 C64 1.400(4) .
C48 C49 1.448(5) .
C49 C50 1.419(5) .
C50 C51 1.440(5) .
C50 C67 1.454(4) 3_667
C51 C52 1.391(4) .
C51 C69 1.450(3) 3_667
C52 C53 1.457(5) .
C53 C65 1.392(5) .
C53 C54 1.455(6) .
C54 C55 1.384(7) .
C55 C56 1.453(4) .
C55 C63 1.457(4) 3_667
C56 C57 1.403(4) .
C56 C66 1.444(4) .
C57 C58 1.452(4) .
C58 C68 1.406(3) .
C58 C59 1.452(5) .
C59 C60 1.397(6) .
C60 C61 1.452(5) .
C60 C70 1.456(5) .
C61 C62 1.452(3) .
C62 C63 1.387(4) .
C62 C65 1.441(4) 3_667
C63 C64 1.452(4) .
C63 C55 1.457(4) 3_667
C64 C66 1.452(4) 3_667
C65 C62 1.441(4) 3_667
C65 C70 1.457(4) 3_667
C66 C67 1.393(4) .
C66 C64 1.452(4) 3_667
C67 C68 1.448(3) .
C67 C50 1.454(4) 3_667
C68 C69 1.441(4) .
C69 C70 1.397(4) .
C69 C51 1.450(3) 3_667
C70 C65 1.457(4) 3_667
C71 C76 1.404(16) .
C71 C72 1.417(16) .
C71 C77 1.438(18) .
C72 C73 1.361(15) .
C72 C79 1.485(16) .
C73 C74 1.398(15) .
C73 C82 1.519(17) .
C74 C75 1.395(15) .
C74 C84 1.486(15) .
C75 C87 1.446(17) .
C75 C76 1.482(16) .
C76 C89 1.386(16) .
C77 C91 1.395(16) .
C77 C78 1.445(15) .
C78 C94 1.390(9) .
C78 C79 1.399(10) .
C79 C80 1.398(9) .
C80 C81 1.417(10) .
C80 C97 1.479(11) 3_667
C81 C82 1.393(15) .
C81 C99 1.438(11) 3_667
C82 C83 1.454(16) .
C83 C95 1.374(13) .
C83 C84 1.436(12) .
C84 C85 1.389(9) .
C85 C86 1.401(11) .
C85 C93 1.463(10) 3_667
C86 C87 1.406(14) .
C86 C96 1.440(11) .
C87 C88 1.420(15) .
C88 C98 1.411(10) .
C88 C89 1.449(12) .
C89 C90 1.398(9) .
C90 C91 1.447(14) .
C90 C100 1.447(8) .
C91 C92 1.487(13) .
C92 C93 1.362(11) .
C92 C95 1.485(12) 3_667
C93 C94 1.419(11) .
C93 C85 1.463(10) 3_667
C94 C96 1.431(12) 3_667
C95 C100 1.405(11) 3_667
C95 C92 1.485(12) 3_667
C96 C97 1.378(11) .
C96 C94 1.431(12) 3_667
C97 C98 1.438(11) .
C97 C80 1.479(10) 3_667
C98 C99 1.437(10) .
C99 C100 1.398(11) .
C99 C81 1.438(11) 3_667
C100 C95 1.405(11) 3_667
C101 C102 1.422(15) .
C101 C107 1.427(16) .
C101 C106 1.434(17) .
C102 C103 1.347(14) .
C102 C109 1.472(17) .
C103 C104 1.392(15) .
C103 C112 1.530(16) .
C104 C105 1.409(17) .
C104 C114 1.483(16) .
C105 C117 1.438(17) .
C105 C106 1.483(18) .
C106 C119 1.384(18) .
C107 C121 1.392(13) .
C107 C108 1.429(14) .
C108 C124 1.392(13) .
C108 C109 1.435(15) .
C109 C110 1.422(16) .
C110 C111 1.411(13) .
C110 C127 1.427(18) 3_667
C111 C112 1.359(12) .
C111 C129 1.492(16) 3_667
C112 C113 1.419(13) .
C113 C125 1.393(13) .
C113 C114 1.414(14) .
C114 C115 1.408(14) .
C115 C116 1.412(13) .
C115 C123 1.45(2) 3_667
C116 C117 1.393(14) .
C116 C126 1.466(14) .
C117 C118 1.416(14) .
C118 C128 1.414(12) .
C118 C119 1.447(15) .
C119 C120 1.400(13) .
C120 C121 1.449(14) .
C120 C130 1.470(13) .
C121 C122 1.472(13) .
C122 C123 1.396(14) .
C122 C125 1.478(19) 3_667
C123 C124 1.452(15) .
C123 C115 1.45(2) 3_667
C124 C126 1.39(2) 3_667
C125 C130 1.36(2) 3_667
C125 C122 1.478(19) 3_667
C126 C127 1.391(15) .
C126 C124 1.39(2) 3_667
C127 C110 1.427(18) 3_667
C127 C128 1.437(13) .
C128 C129 1.435(13) .
C129 C130 1.389(14) .
C129 C111 1.492(16) 3_667
C130 C125 1.36(2) 3_667
C1S C2S 1.384(2) .
C1S C6S 1.393(2) .
C1S Cl1 1.7291(16) .
C2S C3S 1.389(2) .
C2S Cl2 1.7311(14) .
C3S C4S 1.388(2) .
C3S H3S 0.9500 .
C4S C5S 1.384(3) .
C4S H4S 0.9500 .
C5S C6S 1.382(3) .
C5S H5S 0.9500 .
C6S H6S 0.9500 .
