#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/24/7002428.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_7002428
loop_
_publ_author_name
'Abdalilah, Mohammed'
'Zurawinski, Remigiuz'
'Canac, Yves'
'Laleu, Benoît'
'Lacour, Jérôme'
'Lepetit, Christine'
'Magro, Germinal'
'Bernardinelli, Gérald'
'Donnadieu, Bruno'
'Duhayon, Carine'
'Mikolajczyk, Marian'
'Chauvin, Remi'
_publ_section_title
;
 Vicinal diphosphoniums: electrostatic repulsion under covalent
 constraint
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8493
_journal_page_last               8508
_journal_paper_doi               10.1039/b903933c
_journal_year                    2009
_chemical_formula_moiety         'C35 H34 P2, 2(C F3 O3 S), 1.5(C H2 Cl2) '
_chemical_formula_sum            'C38.5 H37 Cl3 F6 O6 P2 S2'
_chemical_formula_weight         942.14
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-07-25
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 103.455(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.0471(11)
_cell_length_b                   14.8261(5)
_cell_length_c                   17.1363(6)
_cell_measurement_reflns_used    7524
_cell_measurement_temperature    180
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     8659.8(5)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39956
_diffrn_reflns_theta_full        29.093
_diffrn_reflns_theta_max         29.093
_diffrn_reflns_theta_min         2.746
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       block
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1646
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         4313
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.002679
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
12.2 10.9 10.9 6.38
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0649
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0454
_reflns_limit_h_max              46
_reflns_limit_h_min              -47
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                4313
_reflns_number_total             11562
_reflns_threshold_expression     I>1.8σ(I)
_cod_data_source_file            b903933c.txt
_cod_data_source_block           compound6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C38.50 H37 Cl3 F6 O6 P2 S2'
_cod_database_code               7002428
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.81522(9) 0.5299(2) 0.21562(19) 0.0211 1.0000 Uani . . . . . .
C2 C 0.81657(9) 0.6270(2) 0.24514(19) 0.0242 1.0000 Uani . . . . . .
C3 C 0.85836(9) 0.6572(2) 0.28578(18) 0.0221 1.0000 Uani . . . . . .
C4 C 0.88582(9) 0.5096(2) 0.14170(17) 0.0218 1.0000 Uani . . . . . .
C5 C 0.90260(10) 0.4424(2) 0.1042(2) 0.0280 1.0000 Uani . . . . . .
C6 C 0.94192(10) 0.4448(3) 0.1030(2) 0.0336 1.0000 Uani . . . . . .
C7 C 0.96538(10) 0.5130(3) 0.1402(2) 0.0342 1.0000 Uani . . . . . .
C8 C 0.94953(10) 0.5804(3) 0.1783(2) 0.0297 1.0000 Uani . . . . . .
C9 C 0.90979(9) 0.5800(2) 0.18094(17) 0.0208 1.0000 Uani . . . . . .
C10 C 0.79418(11) 0.6277(3) 0.3130(2) 0.0356 1.0000 Uani . . . . . .
C11 C 0.79630(10) 0.6940(2) 0.1805(2) 0.0313 1.0000 Uani . . . . . .
C12 C 0.93811(9) 0.7115(2) 0.30775(18) 0.0220 1.0000 Uani . . . . . .
C13 C 0.95151(10) 0.6544(2) 0.3724(2) 0.0299 1.0000 Uani . . . . . .
C14 C 0.98455(11) 0.6791(3) 0.4315(2) 0.0346 1.0000 Uani . . . . . .
C15 C 1.00322(11) 0.7584(3) 0.4245(2) 0.0402 1.0000 Uani . . . . . .
C16 C 0.99014(11) 0.8155(3) 0.3604(2) 0.0399 1.0000 Uani . . . . . .
C17 C 0.95754(10) 0.7913(2) 0.3016(2) 0.0303 1.0000 Uani . . . . . .
C18 C 0.88431(9) 0.7677(2) 0.1611(2) 0.0240 1.0000 Uani . . . . . .
C19 C 0.89143(11) 0.7593(3) 0.0854(2) 0.0305 1.0000 Uani . . . . . .
C20 C 0.88445(13) 0.8316(3) 0.0331(2) 0.0433 1.0000 Uani . . . . . .
C21 C 0.87117(13) 0.9115(3) 0.0562(3) 0.0461 1.0000 Uani . . . . . .
C22 C 0.86419(12) 0.9202(3) 0.1322(3) 0.0405 1.0000 Uani . . . . . .
C23 C 0.87055(11) 0.8493(2) 0.1848(2) 0.0310 1.0000 Uani . . . . . .
C24 C 0.82337(9) 0.3767(2) 0.12049(19) 0.0233 1.0000 Uani . . . . . .
C25 C 0.83455(13) 0.3217(3) 0.1864(2) 0.0395 1.0000 Uani . . . . . .
C26 C 0.82746(16) 0.2305(3) 0.1787(3) 0.0544 1.0000 Uani . . . . . .
C27 C 0.81050(14) 0.1940(3) 0.1050(3) 0.0516 1.0000 Uani . . . . . .
C28 C 0.79979(13) 0.2484(3) 0.0393(3) 0.0455 1.0000 Uani . . . . . .
C29 C 0.80613(12) 0.3403(3) 0.0458(2) 0.0354 1.0000 Uani . . . . . .
C30 C 0.80884(10) 0.5488(2) 0.03865(18) 0.0233 1.0000 Uani . . . . . .
C31 C 0.82995(10) 0.5830(2) -0.01330(19) 0.0276 1.0000 Uani . . . . . .
C32 C 0.81013(13) 0.6179(3) -0.0864(2) 0.0395 1.0000 Uani . . . . . .
C33 C 0.76979(14) 0.6150(3) -0.1086(2) 0.0490 1.0000 Uani . . . . . .
C34 C 0.74864(13) 0.5807(3) -0.0570(3) 0.0495 1.0000 Uani . . . . . .
C35 C 0.76843(10) 0.5475(3) 0.0167(2) 0.0352 1.0000 Uani . . . . . .
P2 P 0.89580(2) 0.67733(6) 0.23121(5) 0.0195 1.0000 Uani . . . . . .
P1 P 0.83356(2) 0.49561(6) 0.13059(5) 0.0200 1.0000 Uani . . . . . .
C36 C 0.68031(13) 0.5215(3) 0.1778(2) 0.0420 1.0000 Uani . . . . . .
C37 C 0.0573(2) 0.3128(5) 0.1700(3) 0.0785 1.0000 Uani . . . . . .
C38 C 0.5818(2) 0.3657(5) 1.0096(4) 0.0893 1.0000 Uani . . . . . .
C39 C 1.000000(10) 0.0984(6) 0.250000(10) 0.1096 1.0000 Uani S T . . . .
Cl1 Cl 0.58162(8) 0.29857(17) 0.92509(14) 0.1243 1.0000 Uani . . . . . .
Cl2 Cl 0.54786(7) 0.45001(13) 0.98897(15) 0.1132 1.0000 Uani . . . . . .
Cl3 Cl 0.96050(9) 0.03562(15) 0.2584(2) 0.1492 1.0000 Uani . . . . . .
F1 F 0.68918(10) 0.5180(2) 0.25775(16) 0.0732 1.0000 Uani . . . . . .
F2 F 0.69927(10) 0.59266(17) 0.15870(18) 0.0701 1.0000 Uani . . . . . .
F3 F 0.64275(9) 0.5391(2) 0.1540(2) 0.0724 1.0000 Uani . . . . . .
F4 F 0.08281(16) 0.2614(3) 0.2090(4) 0.1790 1.0000 Uani . . . . . .
F5 F 0.02891(11) 0.2637(3) 0.12672(17) 0.0920 1.0000 Uani . . . . . .
F6 F 0.04202(19) 0.3557(4) 0.2262(2) 0.1595 1.0000 Uani . . . . . .
S1 S 0.69369(3) 0.41919(6) 0.13476(5) 0.0312 1.0000 Uani . . . . . .
S2 S 0.07512(3) 0.39595(6) 0.11139(5) 0.0296 1.0000 Uani . . . . . .
O1 O 0.73427(9) 0.4095(2) 0.1728(2) 0.0625 1.0000 Uani . . . . . .
O2 O 0.68596(9) 0.44003(19) 0.05070(16) 0.0470 1.0000 Uani . . . . . .
O3 O 0.66838(9) 0.35293(19) 0.15549(18) 0.0465 1.0000 Uani . . . . . .
O4 O 0.08872(10) 0.3443(2) 0.0545(2) 0.0683 1.0000 Uani . . . . . .
O5 O 0.04055(9) 0.4468(2) 0.0784(2) 0.0599 1.0000 Uani . . . . . .
O6 O 0.10447(8) 0.44468(19) 0.16730(17) 0.0458 1.0000 Uani . . . . . .
H11 H 0.8305 0.4946 0.2595 0.0256 1.0000 Uiso R . . . . .
H12 H 0.7882 0.5114 0.2025 0.0258 1.0000 Uiso R . . . . .
H31 H 0.8562 0.7136 0.3137 0.0275 1.0000 Uiso R . . . . .
H32 H 0.8694 0.6114 0.3259 0.0272 1.0000 Uiso R . . . . .
H51 H 0.8868 0.3947 0.0793 0.0342 1.0000 Uiso R . . . . .
H61 H 0.9526 0.3996 0.0772 0.0424 1.0000 Uiso R . . . . .
H71 H 0.9920 0.5145 0.1388 0.0418 1.0000 Uiso R . . . . .
H81 H 0.9653 0.6277 0.2027 0.0370 1.0000 Uiso R . . . . .
H101 H 0.7944 0.6876 0.3351 0.0567 1.0000 Uiso R . . . . .
H102 H 0.8070 0.5866 0.3541 0.0564 1.0000 Uiso R . . . . .
H103 H 0.7679 0.6081 0.2932 0.0567 1.0000 Uiso R . . . . .
H111 H 0.7985 0.7533 0.2030 0.0459 1.0000 Uiso R . . . . .
H112 H 0.8074 0.6930 0.1356 0.0454 1.0000 Uiso R . . . . .
H113 H 0.7693 0.6779 0.1643 0.0449 1.0000 Uiso R . . . . .
H131 H 0.9391 0.6003 0.3772 0.0351 1.0000 Uiso R . . . . .
H141 H 0.9938 0.6418 0.4751 0.0414 1.0000 Uiso R . . . . .
H151 H 1.0255 0.7734 0.4642 0.0479 1.0000 Uiso R . . . . .
H161 H 1.0031 0.8701 0.3574 0.0480 1.0000 Uiso R . . . . .
H171 H 0.9482 0.8295 0.2582 0.0357 1.0000 Uiso R . . . . .
H191 H 0.9007 0.7050 0.0691 0.0366 1.0000 Uiso R . . . . .
H201 H 0.8887 0.8263 -0.0187 0.0540 1.0000 Uiso R . . . . .
H211 H 0.8665 0.9601 0.0214 0.0560 1.0000 Uiso R . . . . .
H221 H 0.8555 0.9737 0.1482 0.0501 1.0000 Uiso R . . . . .
H231 H 0.8658 0.8566 0.2352 0.0392 1.0000 Uiso R . . . . .
H251 H 0.8468 0.3468 0.2363 0.0478 1.0000 Uiso R . . . . .
H261 H 0.8343 0.1931 0.2233 0.0663 1.0000 Uiso R . . . . .
H271 H 0.8063 0.1322 0.0995 0.0618 1.0000 Uiso R . . . . .
H281 H 0.7878 0.2238 -0.0096 0.0537 1.0000 Uiso R . . . . .
H291 H 0.7989 0.3775 0.0023 0.0422 1.0000 Uiso R . . . . .
H311 H 0.8572 0.5822 0.0005 0.0330 1.0000 Uiso R . . . . .
H321 H 0.8242 0.6428 -0.1207 0.0496 1.0000 Uiso R . . . . .
H331 H 0.7568 0.6348 -0.1590 0.0565 1.0000 Uiso R . . . . .
H341 H 0.7213 0.5794 -0.0703 0.0567 1.0000 Uiso R . . . . .
H351 H 0.7544 0.5235 0.0522 0.0421 1.0000 Uiso R . . . . .
H381 H 0.6076 0.3923 1.0266 0.1042 1.0000 Uiso R . . . . .
H382 H 0.5764 0.3281 1.0512 0.1044 1.0000 Uiso R . . . . .
H391 H 1.0073 0.1346 0.2953 0.1227 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Rh -1.1178 0.9187 19.2957 0.7515 14.3501 8.2176 4.7343 25.8749 1.2892 98.6062
5.3280 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . P1 . 123.2(2) yes
C2 . C1 . H11 . 106.5 no
P1 . C1 . H11 . 103.8 no
C2 . C1 . H12 . 107.4 no
P1 . C1 . H12 . 104.4 no
H11 . C1 . H12 . 111.4 no
C1 . C2 . C3 . 112.3(3) yes
C1 . C2 . C10 . 105.9(3) yes
C3 . C2 . C10 . 104.7(3) yes
C1 . C2 . C11 . 113.5(3) yes
C3 . C2 . C11 . 111.8(3) yes
C10 . C2 . C11 . 107.9(3) yes
C2 . C3 . P2 . 123.0(2) yes
C2 . C3 . H31 . 107.3 no
P2 . C3 . H31 . 105.2 no
C2 . C3 . H32 . 107.2 no
P2 . C3 . H32 . 105.2 no
H31 . C3 . H32 . 108.3 no
C5 . C4 . C9 . 118.9(3) yes
C5 . C4 . P1 . 113.4(2) yes
C9 . C4 . P1 . 127.7(2) yes
C4 . C5 . C6 . 121.3(3) yes
C4 . C5 . H51 . 118.9 no
C6 . C5 . H51 . 119.8 no
C5 . C6 . C7 . 120.4(3) yes
C5 . C6 . H61 . 120.2 no
C7 . C6 . H61 . 119.4 no
C6 . C7 . C8 . 119.5(3) yes
C6 . C7 . H71 . 120.0 no
C8 . C7 . H71 . 120.4 no
C7 . C8 . C9 . 121.6(3) yes
C7 . C8 . H81 . 119.9 no
C9 . C8 . H81 . 118.5 no
C4 . C9 . C8 . 118.2(3) yes
C4 . C9 . P2 . 128.5(2) yes
C8 . C9 . P2 . 113.2(3) yes
C2 . C10 . H101 . 110.1 no
C2 . C10 . H102 . 108.3 no
H101 . C10 . H102 . 109.6 no
C2 . C10 . H103 . 110.4 no
H101 . C10 . H103 . 109.9 no
H102 . C10 . H103 . 108.5 no
C2 . C11 . H111 . 108.9 no
C2 . C11 . H112 . 111.7 no
H111 . C11 . H112 . 109.6 no
C2 . C11 . H113 . 108.1 no
H111 . C11 . H113 . 109.2 no
H112 . C11 . H113 . 109.3 no
C13 . C12 . C17 . 120.2(3) yes
C13 . C12 . P2 . 118.5(3) yes
C17 . C12 . P2 . 121.3(2) yes
C12 . C13 . C14 . 119.3(3) yes
C12 . C13 . H131 . 121.4 no
C14 . C13 . H131 . 119.3 no
C13 . C14 . C15 . 119.7(3) yes
C13 . C14 . H141 . 120.3 no
C15 . C14 . H141 . 120.0 no
C14 . C15 . C16 . 121.4(4) yes
C14 . C15 . H151 . 118.5 no
C16 . C15 . H151 . 120.0 no
C15 . C16 . C17 . 119.2(4) yes
C15 . C16 . H161 . 120.0 no
C17 . C16 . H161 . 120.9 no
C16 . C17 . C12 . 120.3(3) yes
C16 . C17 . H171 . 120.1 no
C12 . C17 . H171 . 119.6 no
C19 . C18 . C23 . 120.1(3) yes
C19 . C18 . P2 . 120.2(3) yes
C23 . C18 . P2 . 119.6(3) yes
C18 . C19 . C20 . 119.6(3) yes
C18 . C19 . H191 . 120.6 no
C20 . C19 . H191 . 119.8 no
C19 . C20 . C21 . 120.4(3) yes
C19 . C20 . H201 . 120.4 no
C21 . C20 . H201 . 119.2 no
C20 . C21 . C22 . 120.0(4) yes
C20 . C21 . H211 . 120.7 no
C22 . C21 . H211 . 119.3 no
C21 . C22 . C23 . 120.6(4) yes
C21 . C22 . H221 . 120.5 no
C23 . C22 . H221 . 118.9 no
C18 . C23 . C22 . 119.2(3) yes
C18 . C23 . H231 . 121.6 no
C22 . C23 . H231 . 119.2 no
C25 . C24 . C29 . 120.4(3) yes
C25 . C24 . P1 . 119.4(3) yes
C29 . C24 . P1 . 120.2(3) yes
C24 . C25 . C26 . 119.6(4) yes
C24 . C25 . H251 . 119.7 no
C26 . C25 . H251 . 120.7 no
C25 . C26 . C27 . 120.3(4) yes
C25 . C26 . H261 . 120.1 no
C27 . C26 . H261 . 119.6 no
C26 . C27 . C28 . 120.2(4) yes
C26 . C27 . H271 . 120.4 no
C28 . C27 . H271 . 119.5 no
C27 . C28 . C29 . 120.5(4) yes
C27 . C28 . H281 . 119.8 no
C29 . C28 . H281 . 119.6 no
C24 . C29 . C28 . 119.0(4) yes
C24 . C29 . H291 . 119.7 no
C28 . C29 . H291 . 121.3 no
C31 . C30 . C35 . 120.0(3) yes
C31 . C30 . P1 . 120.4(3) yes
C35 . C30 . P1 . 119.3(3) yes
C30 . C31 . C32 . 119.4(3) yes
C30 . C31 . H311 . 120.3 no
C32 . C31 . H311 . 120.3 no
C31 . C32 . C33 . 120.3(4) yes
C31 . C32 . H321 . 119.6 no
C33 . C32 . H321 . 120.1 no
C32 . C33 . C34 . 120.4(4) yes
C32 . C33 . H331 . 119.8 no
C34 . C33 . H331 . 119.8 no
C33 . C34 . C35 . 119.2(4) yes
C33 . C34 . H341 . 121.8 no
C35 . C34 . H341 . 119.0 no
C34 . C35 . C30 . 120.6(4) yes
C34 . C35 . H351 . 120.1 no
C30 . C35 . H351 . 119.2 no
C12 . P2 . C9 . 107.58(14) yes
C12 . P2 . C3 . 104.05(15) yes
C9 . P2 . C3 . 115.23(15) yes
C12 . P2 . C18 . 107.26(15) yes
C9 . P2 . C18 . 108.83(15) yes
C3 . P2 . C18 . 113.35(15) yes
C4 . P1 . C24 . 107.22(15) yes
C4 . P1 . C1 . 115.26(14) yes
C24 . P1 . C1 . 104.74(14) yes
C4 . P1 . C30 . 108.20(15) yes
C24 . P1 . C30 . 107.54(15) yes
C1 . P1 . C30 . 113.40(15) yes
F1 . C36 . F2 . 105.9(3) yes
F1 . C36 . F3 . 107.8(4) yes
F2 . C36 . F3 . 106.8(4) yes
F1 . C36 . S1 . 111.6(3) yes
F2 . C36 . S1 . 112.1(3) yes
F3 . C36 . S1 . 112.3(3) yes
F4 . C37 . F5 . 108.6(6) yes
F4 . C37 . F6 . 105.0(5) yes
F5 . C37 . F6 . 106.6(5) yes
F4 . C37 . S2 . 115.0(5) yes
F5 . C37 . S2 . 112.4(3) yes
F6 . C37 . S2 . 108.6(5) yes
Cl1 . C38 . Cl2 . 112.0(4) yes
Cl1 . C38 . H381 . 107.7 no
Cl2 . C38 . H381 . 108.7 no
Cl1 . C38 . H382 . 108.7 no
Cl2 . C38 . H382 . 109.4 no
H381 . C38 . H382 . 110.3 no
Cl3 5_755 C39 . H391 5_755 108.4 no
Cl3 5_755 C39 . Cl3 . 113.7(5) yes
H391 5_755 C39 . Cl3 . 108.4 no
Cl3 5_755 C39 . H391 . 108.4 no
H391 5_755 C39 . H391 . 109.5 no
Cl3 . C39 . H391 . 108.4 no
C36 . S1 . O1 . 103.0(2) yes
C36 . S1 . O2 . 102.97(18) yes
O1 . S1 . O2 . 114.5(2) yes
C36 . S1 . O3 . 104.06(19) yes
O1 . S1 . O3 . 115.4(2) yes
O2 . S1 . O3 . 114.58(19) yes
C37 . S2 . O4 . 103.4(3) yes
C37 . S2 . O5 . 102.2(3) yes
O4 . S2 . O5 . 114.0(2) yes
C37 . S2 . O6 . 105.2(2) yes
O4 . S2 . O6 . 115.6(2) yes
O5 . S2 . O6 . 114.24(18) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.524(5) yes
C1 . P1 . 1.797(3) yes
C1 . H11 . 0.969 no
C1 . H12 . 0.961 no
C2 . C3 . 1.535(5) yes
C2 . C10 . 1.547(4) yes
C2 . C11 . 1.534(5) yes
C3 . P2 . 1.804(3) yes
C3 . H31 . 0.975 no
C3 . H32 . 0.980 no
C4 . C5 . 1.387(5) yes
C4 . C9 . 1.409(5) yes
C4 . P1 . 1.809(3) yes
C5 . C6 . 1.384(5) yes
C5 . H51 . 0.938 no
C6 . C7 . 1.364(5) yes
C6 . H61 . 0.929 no
C7 . C8 . 1.379(5) yes
C7 . H71 . 0.940 no
C8 . C9 . 1.404(5) yes
C8 . H81 . 0.930 no
C9 . P2 . 1.805(3) yes
C10 . H101 . 0.965 no
C10 . H102 . 0.961 no
C10 . H103 . 0.951 no
C11 . H111 . 0.957 no
C11 . H112 . 0.940 no
C11 . H113 . 0.953 no
C12 . C13 . 1.387(5) yes
C12 . C17 . 1.382(5) yes
C12 . P2 . 1.809(3) yes
C13 . C14 . 1.398(5) yes
C13 . H131 . 0.925 no
C14 . C15 . 1.364(6) yes
C14 . H141 . 0.925 no
C15 . C16 . 1.378(6) yes
C15 . H151 . 0.934 no
C16 . C17 . 1.384(5) yes
C16 . H161 . 0.937 no
C17 . H171 . 0.932 no
C18 . C19 . 1.383(5) yes
C18 . C23 . 1.397(5) yes
C18 . P2 . 1.782(3) yes
C19 . C20 . 1.382(5) yes
C19 . H191 . 0.935 no
C20 . C21 . 1.364(6) yes
C20 . H201 . 0.938 no
C21 . C22 . 1.387(6) yes
C21 . H211 . 0.924 no
C22 . C23 . 1.369(5) yes
C22 . H221 . 0.914 no
C23 . H231 . 0.923 no
C24 . C25 . 1.374(5) yes
C24 . C29 . 1.390(5) yes
C24 . P1 . 1.799(3) yes
C25 . C26 . 1.376(6) yes
C25 . H251 . 0.940 no
C26 . C27 . 1.375(6) yes
C26 . H261 . 0.930 no
C27 . C28 . 1.365(6) yes
C27 . H271 . 0.928 no
C28 . C29 . 1.382(6) yes
C28 . H281 . 0.921 no
C29 . H291 . 0.916 no
C30 . C31 . 1.380(4) yes
C30 . C35 . 1.378(5) yes
C30 . P1 . 1.794(3) yes
C31 . C32 . 1.384(5) yes
C31 . H311 . 0.929 no
C32 . C33 . 1.377(6) yes
C32 . H321 . 0.928 no
C33 . C34 . 1.376(7) yes
C33 . H331 . 0.925 no
C34 . C35 . 1.382(6) yes
C34 . H341 . 0.932 no
C35 . H351 . 0.936 no
C36 . F1 . 1.333(5) yes
C36 . F2 . 1.328(5) yes
C36 . F3 . 1.311(5) yes
C36 . S1 . 1.796(4) yes
C37 . F4 . 1.243(8) yes
C37 . F5 . 1.315(6) yes
C37 . F6 . 1.364(9) yes
C37 . S2 . 1.792(5) yes
C38 . Cl1 . 1.755(8) yes
C38 . Cl2 . 1.706(7) yes
C38 . H381 . 0.966 no
C38 . H382 . 0.958 no
C39 . Cl3 5_755 1.702(5) yes
C39 . H391 5_755 0.930 no
C39 . Cl3 . 1.702(5) yes
C39 . H391 . 0.930 no
S1 . O1 . 1.427(3) yes
S1 . O2 . 1.436(3) yes
S1 . O3 . 1.423(3) yes
S2 . O4 . 1.407(3) yes
S2 . O5 . 1.427(3) yes
S2 . O6 . 1.428(3) yes
