#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:23:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179788 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/84/7008403.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_7008403
loop_
_publ_author_name
'Kumaraswamy, Sudha'
'Kumar, K. Senthil'
'Kumar, N. Satish'
'Swamy, K. C. Kumara'
_publ_section_title
;
 Addition products of a P(III)-isothiocyanate to dialkyl
 acetylenedicarboxylates: a spirocyclic phosphinimine and a
 triphosphorus heterocycle with tetra- and penta-coordinate phosphorus.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1847
_journal_page_last               1851
_journal_paper_doi               10.1039/b502358k
_journal_year                    2005
_chemical_formula_sum            'C82 H104 Cl4 N3 O10 P3 S3'
_chemical_formula_weight         1622.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 96.30(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.597(5)
_cell_length_b                   17.682(9)
_cell_length_c                   25.858(6)
_cell_measurement_temperature    293(2)
_cell_volume                     9361(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.498
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            44076
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.9431
_exptl_absorpt_correction_T_min  0.9164
_exptl_absorpt_correction_type   'empirical, SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         16434
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1534P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1915
_refine_ls_wR_factor_ref         0.2141
_reflns_number_gt                11841
_reflns_number_total             16434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b502358k.txt
_cod_data_source_block           compd5
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1534P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1534P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        9360(6)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7008403
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.34953(6) 0.37979(6) 0.06917(4) 0.0476(3) Uani 1 d . . .
P2 P 0.22060(6) 0.46683(6) 0.08636(4) 0.0487(3) Uani 1 d . . .
P3 P 0.29860(7) 0.15392(7) 0.19582(5) 0.0618(3) Uani 1 d . . .
S1 S 0.36500(6) 0.28641(6) 0.11926(5) 0.0557(3) Uani 1 d . . .
S2 S 0.55425(12) 0.3612(2) 0.02870(15) 0.1506(11) Uani 1 d . . .
S3 S 0.38643(8) 0.12428(9) 0.18808(7) 0.0811(4) Uani 1 d . . .
O1 O 0.31536(16) 0.36406(17) 0.01163(11) 0.0517(7) Uani 1 d . . .
O2 O 0.36808(16) 0.46553(16) 0.08186(12) 0.0515(7) Uani 1 d . . .
O3 O 0.25072(18) 0.53138(17) 0.12284(12) 0.0566(8) Uani 1 d . . .
O4 O 0.21527(16) 0.49550(18) 0.02844(11) 0.0541(7) Uani 1 d . . .
O5 O 0.24491(18) 0.09037(19) 0.18255(15) 0.0655(9) Uani 1 d . . .
O6 O 0.2896(2) 0.1830(2) 0.25292(14) 0.0773(11) Uani 1 d . . .
O7 O 0.0838(2) 0.5179(2) 0.0907(2) 0.0866(12) Uani 1 d . . .
O8 O 0.0451(3) 0.4107(3) 0.1229(3) 0.119(2) Uani 1 d . . .
O9 O 0.1068(2) 0.2434(2) 0.12573(18) 0.0807(11) Uani 1 d . . .
O10 O 0.1406(2) 0.3050(2) 0.19898(16) 0.0829(12) Uani 1 d . . .
N1 N 0.4294(2) 0.3571(2) 0.05377(17) 0.0596(10) Uani 1 d . . .
N2 N 0.27262(19) 0.3964(2) 0.09168(13) 0.0471(8) Uani 1 d . . .
N3 N 0.2618(2) 0.2217(2) 0.16289(17) 0.0623(10) Uani 1 d . . .
C1 C 0.3455(2) 0.3604(3) -0.03470(16) 0.0515(10) Uani 1 d . . .
C2 C 0.3455(3) 0.2914(3) -0.06161(18) 0.0597(12) Uani 1 d . . .
C3 C 0.3763(3) 0.2939(4) -0.10682(19) 0.0694(14) Uani 1 d . . .
H3 H 0.3789 0.2494 -0.1256 0.083 Uiso 1 calc R . .
C4 C 0.4035(3) 0.3590(4) -0.1256(2) 0.0742(15) Uani 1 d . . .
C5 C 0.3976(3) 0.4255(3) -0.09916(19) 0.0675(14) Uani 1 d . . .
H5 H 0.4138 0.4699 -0.1121 0.081 Uiso 1 calc R . .
C6 C 0.3678(2) 0.4278(3) -0.05335(17) 0.0560(11) Uani 1 d . . .
C7 C 0.3593(3) 0.5018(3) -0.02581(18) 0.0590(12) Uani 1 d . . .
H7A H 0.3512 0.5411 -0.0519 0.071 Uiso 1 calc R . .
H7B H 0.3208 0.4980 -0.0076 0.071 Uiso 1 calc R . .
C8 C 0.4158(3) 0.5262(3) 0.01252(19) 0.0557(11) Uani 1 d . . .
C9 C 0.4655(3) 0.5702(3) -0.0051(2) 0.0669(14) Uani 1 d . . .
H9 H 0.4631 0.5827 -0.0402 0.080 Uiso 1 calc R . .
C10 C 0.5183(3) 0.5957(3) 0.0284(2) 0.0690(14) Uani 1 d . . .
C11 C 0.5188(3) 0.5772(3) 0.0802(2) 0.0693(14) Uani 1 d . . .
H11 H 0.5531 0.5956 0.1031 0.083 Uiso 1 calc R . .
C12 C 0.4717(3) 0.5331(3) 0.10087(19) 0.0598(12) Uani 1 d . . .
C13 C 0.4212(3) 0.5085(3) 0.06498(18) 0.0547(11) Uani 1 d . . .
C14 C 0.3172(3) 0.2165(3) -0.0447(2) 0.0741(15) Uani 1 d . . .
C15 C 0.2556(4) 0.2254(4) -0.0167(3) 0.094(2) Uani 1 d . . .
H15A H 0.2319 0.2693 -0.0297 0.141 Uiso 1 calc R . .
H15B H 0.2680 0.2309 0.0200 0.141 Uiso 1 calc R . .
H15C H 0.2286 0.1814 -0.0229 0.141 Uiso 1 calc R . .
C16 C 0.3696(5) 0.1771(5) -0.0082(4) 0.119(3) Uani 1 d . . .
H16A H 0.3537 0.1288 0.0017 0.179 Uiso 1 calc R . .
H16B H 0.3800 0.2076 0.0223 0.179 Uiso 1 calc R . .
H16C H 0.4080 0.1703 -0.0255 0.179 Uiso 1 calc R . .
C17 C 0.2966(7) 0.1658(5) -0.0931(4) 0.154(5) Uani 1 d . . .
H17A H 0.2701 0.1947 -0.1188 0.231 Uiso 1 calc R . .
H17B H 0.2722 0.1232 -0.0829 0.231 Uiso 1 calc R . .
H17C H 0.3350 0.1484 -0.1075 0.231 Uiso 1 calc R . .
C18 C 0.4362(5) 0.3562(5) -0.1751(3) 0.105(2) Uani 1 d . . .
H18A H 0.4283 0.3078 -0.1915 0.158 Uiso 1 calc R . .
H18B H 0.4823 0.3636 -0.1670 0.158 Uiso 1 calc R . .
H18C H 0.4186 0.3953 -0.1983 0.158 Uiso 1 calc R . .
C19 C 0.5706(4) 0.6463(5) 0.0100(3) 0.107(2) Uani 1 d . . .
H19A H 0.5934 0.6720 0.0393 0.161 Uiso 1 calc R . .
H19B H 0.5506 0.6829 -0.0141 0.161 Uiso 1 calc R . .
H19C H 0.6009 0.6162 -0.0067 0.161 Uiso 1 calc R . .
C20 C 0.4784(4) 0.5186(3) 0.1602(2) 0.0781(17) Uani 1 d . . .
C21 C 0.4778(7) 0.4401(5) 0.1733(3) 0.155(5) Uani 1 d . . .
H21A H 0.4340 0.4211 0.1670 0.232 Uiso 1 calc R . .
H21B H 0.4934 0.4338 0.2094 0.232 Uiso 1 calc R . .
H21C H 0.5055 0.4128 0.1523 0.232 Uiso 1 calc R . .
C22 C 0.4135(10) 0.5539(11) 0.1799(4) 0.224(9) Uani 1 d . . .
H22A H 0.3937 0.5886 0.1544 0.336 Uiso 1 calc R . .
H22B H 0.4247 0.5800 0.2122 0.336 Uiso 1 calc R . .
H22C H 0.3832 0.5139 0.1850 0.336 Uiso 1 calc R . .
C23 C 0.5345(8) 0.5561(11) 0.1872(4) 0.233(10) Uani 1 d . . .
H23A H 0.5718 0.5234 0.1881 0.349 Uiso 1 calc R . .
H23B H 0.5259 0.5678 0.2220 0.349 Uiso 1 calc R . .
H23C H 0.5430 0.6020 0.1692 0.349 Uiso 1 calc R . .
C24 C 0.2170(3) 0.5926(3) 0.14180(19) 0.0573(11) Uani 1 d . . .
C25 C 0.1979(3) 0.5928(3) 0.1923(2) 0.0668(13) Uani 1 d . . .
C26 C 0.1605(4) 0.6560(4) 0.2028(3) 0.094(2) Uani 1 d . . .
H26 H 0.1439 0.6569 0.2348 0.113 Uiso 1 calc R . .
C27 C 0.1463(4) 0.7158(4) 0.1710(3) 0.102(2) Uani 1 d . . .
C28 C 0.1703(4) 0.7146(3) 0.1228(3) 0.0834(18) Uani 1 d . . .
H28 H 0.1627 0.7556 0.1005 0.100 Uiso 1 calc R . .
C29 C 0.2053(3) 0.6534(3) 0.1074(2) 0.0646(13) Uani 1 d . . .
C30 C 0.2305(3) 0.6522(3) 0.0553(2) 0.0691(14) Uani 1 d . . .
H30A H 0.2689 0.6202 0.0570 0.083 Uiso 1 calc R . .
H30B H 0.2435 0.7030 0.0466 0.083 Uiso 1 calc R . .
C31 C 0.1806(3) 0.6237(3) 0.0133(2) 0.0646(13) Uani 1 d . . .
C32 C 0.1383(4) 0.6761(3) -0.0142(2) 0.0812(17) Uani 1 d . . .
H32 H 0.1419 0.7271 -0.0055 0.097 Uiso 1 calc R . .
C33 C 0.0928(4) 0.6544(5) -0.0527(3) 0.097(2) Uani 1 d . . .
C34 C 0.0877(3) 0.5774(4) -0.0656(2) 0.0820(17) Uani 1 d . . .
H34 H 0.0562 0.5631 -0.0924 0.098 Uiso 1 calc R . .
C35 C 0.1270(3) 0.5211(3) -0.0409(2) 0.0677(14) Uani 1 d . . .
C36 C 0.1717(2) 0.5482(3) 0.00067(17) 0.0547(11) Uani 1 d . . .
C37 C 0.2148(4) 0.5358(4) 0.2364(2) 0.0849(19) Uani 1 d . . .
C38 C 0.2592(5) 0.4721(4) 0.2249(3) 0.105(3) Uani 1 d . . .
H38A H 0.2942 0.4916 0.2071 0.158 Uiso 1 calc R . .
H38B H 0.2350 0.4354 0.2033 0.158 Uiso 1 calc R . .
H38C H 0.2769 0.4487 0.2568 0.158 Uiso 1 calc R . .
C39 C 0.2497(6) 0.5794(5) 0.2818(3) 0.122(3) Uani 1 d . . .
H39A H 0.2621 0.5453 0.3101 0.183 Uiso 1 calc R . .
H39B H 0.2210 0.6174 0.2930 0.183 Uiso 1 calc R . .
H39C H 0.2880 0.6030 0.2712 0.183 Uiso 1 calc R . .
C40 C 0.1534(6) 0.5008(5) 0.2518(4) 0.137(4) Uani 1 d . . .
H40A H 0.1596 0.4876 0.2880 0.206 Uiso 1 calc R . .
H40B H 0.1432 0.4561 0.2314 0.206 Uiso 1 calc R . .
H40C H 0.1180 0.5362 0.2458 0.206 Uiso 1 calc R . .
C41 C 0.1036(6) 0.7800(6) 0.1844(5) 0.151(4) Uani 1 d . . .
H41A H 0.0721 0.7618 0.2062 0.227 Uiso 1 calc R . .
H41B H 0.0814 0.8009 0.1530 0.227 Uiso 1 calc R . .
H41C H 0.1300 0.8183 0.2026 0.227 Uiso 1 calc R . .
C42 C 0.0459(5) 0.7105(5) -0.0820(4) 0.122(3) Uani 1 d . . .
H42A H 0.0680 0.7368 -0.1074 0.182 Uiso 1 calc R . .
H42B H 0.0310 0.7461 -0.0579 0.182 Uiso 1 calc R . .
H42C H 0.0091 0.6836 -0.0992 0.182 Uiso 1 calc R . .
C43 C 0.1257(3) 0.4413(4) -0.0618(2) 0.0774(16) Uani 1 d . . .
C44 C 0.1936(4) 0.4219(5) -0.0784(3) 0.098(2) Uani 1 d . . .
H44A H 0.2042 0.4570 -0.1045 0.147 Uiso 1 calc R . .
H44B H 0.1930 0.3715 -0.0922 0.147 Uiso 1 calc R . .
H44C H 0.2259 0.4251 -0.0487 0.147 Uiso 1 calc R . .
C45 C 0.1071(5) 0.3838(4) -0.0230(3) 0.101(2) Uani 1 d . . .
H45A H 0.1411 0.3805 0.0054 0.151 Uiso 1 calc R . .
H45B H 0.1013 0.3353 -0.0396 0.151 Uiso 1 calc R . .
H45C H 0.0671 0.3988 -0.0101 0.151 Uiso 1 calc R . .
C46 C 0.0778(4) 0.4338(5) -0.1115(3) 0.108(2) Uani 1 d . . .
H46A H 0.0341 0.4288 -0.1023 0.162 Uiso 1 calc R . .
H46B H 0.0888 0.3899 -0.1306 0.162 Uiso 1 calc R . .
H46C H 0.0806 0.4781 -0.1327 0.162 Uiso 1 calc R . .
C47 C 0.2552(3) 0.0139(3) 0.1947(2) 0.0640(13) Uani 1 d . . .
C48 C 0.2659(3) -0.0382(3) 0.1562(3) 0.0752(16) Uani 1 d . . .
C49 C 0.2779(4) -0.1133(3) 0.1733(3) 0.095(2) Uani 1 d . . .
H49 H 0.2862 -0.1499 0.1490 0.113 Uiso 1 calc R . .
C50 C 0.2778(4) -0.1341(3) 0.2236(3) 0.088(2) Uani 1 d . . .
C51 C 0.2605(4) -0.0816(4) 0.2591(3) 0.091(2) Uani 1 d . . .
H51 H 0.2554 -0.0971 0.2928 0.109 Uiso 1 calc R . .
C52 C 0.2509(3) -0.0068(3) 0.2456(2) 0.0732(16) Uani 1 d . . .
C53 C 0.2324(3) 0.0491(4) 0.2848(3) 0.0846(18) Uani 1 d . . .
H53A H 0.2061 0.0238 0.3084 0.101 Uiso 1 calc R . .
H53B H 0.2058 0.0884 0.2669 0.101 Uiso 1 calc R . .
C54 C 0.2913(3) 0.0857(3) 0.3164(2) 0.0742(15) Uani 1 d . . .
C55 C 0.3190(4) 0.0521(4) 0.3619(2) 0.0845(18) Uani 1 d . . .
H55 H 0.3010 0.0075 0.3730 0.101 Uiso 1 calc R . .
C56 C 0.3720(4) 0.0824(4) 0.3910(2) 0.0862(19) Uani 1 d . . .
C57 C 0.3969(5) 0.1507(4) 0.3739(3) 0.105(3) Uani 1 d . . .
H57 H 0.4311 0.1733 0.3948 0.126 Uiso 1 calc R . .
C58 C 0.3739(4) 0.1865(4) 0.3281(2) 0.0874(19) Uani 1 d . . .
C59 C 0.3198(4) 0.1512(3) 0.2993(2) 0.0786(17) Uani 1 d . . .
C60 C 0.2605(4) -0.0208(4) 0.0976(2) 0.0860(19) Uani 1 d . . .
C61 C 0.2404(9) -0.0907(7) 0.0649(4) 0.205(8) Uani 1 d . . .
H61A H 0.2381 -0.0781 0.0286 0.307 Uiso 1 calc R . .
H61B H 0.1984 -0.1079 0.0728 0.307 Uiso 1 calc R . .
H61C H 0.2720 -0.1301 0.0727 0.307 Uiso 1 calc R . .
C62 C 0.3292(10) -0.0109(14) 0.0838(5) 0.246(11) Uani 1 d . . .
H62A H 0.3474 -0.0594 0.0771 0.370 Uiso 1 calc R . .
H62B H 0.3554 0.0131 0.1121 0.370 Uiso 1 calc R . .
H62C H 0.3286 0.0201 0.0532 0.370 Uiso 1 calc R . .
C63 C 0.2236(11) 0.0465(9) 0.0802(4) 0.246(11) Uani 1 d . . .
H63A H 0.2518 0.0898 0.0837 0.369 Uiso 1 calc R . .
H63B H 0.1882 0.0534 0.1009 0.369 Uiso 1 calc R . .
H63C H 0.2065 0.0405 0.0443 0.369 Uiso 1 calc R . .
C64 C 0.2976(7) -0.2154(4) 0.2403(4) 0.145(4) Uani 1 d . . .
H64A H 0.3362 -0.2139 0.2646 0.218 Uiso 1 calc R . .
H64B H 0.3061 -0.2442 0.2102 0.218 Uiso 1 calc R . .
H64C H 0.2628 -0.2387 0.2563 0.218 Uiso 1 calc R . .
C65 C 0.4001(5) 0.0448(5) 0.4403(3) 0.113(3) Uani 1 d . . .
H65A H 0.3970 0.0784 0.4691 0.169 Uiso 1 calc R . .
H65B H 0.4451 0.0326 0.4380 0.169 Uiso 1 calc R . .
H65C H 0.3762 -0.0007 0.4454 0.169 Uiso 1 calc R . .
C66 C 0.4091(7) 0.2610(5) 0.3141(3) 0.150(5) Uani 1 d D . .
C67 C 0.3725(6) 0.3067(4) 0.2720(4) 0.134(4) Uani 1 d D . .
H67A H 0.3295 0.3173 0.2810 0.200 Uiso 1 calc R . .
H67B H 0.3694 0.2789 0.2399 0.200 Uiso 1 calc R . .
H67C H 0.3952 0.3534 0.2679 0.200 Uiso 1 calc R . .
C68 C 0.4251(8) 0.3059(6) 0.3644(4) 0.183(7) Uani 1 d D . .
H68A H 0.4482 0.3512 0.3572 0.275 Uiso 1 calc R . .
H68B H 0.4519 0.2757 0.3892 0.275 Uiso 1 calc R . .
H68C H 0.3854 0.3189 0.3785 0.275 Uiso 1 calc R . .
C69 C 0.4779(8) 0.2382(10) 0.2963(9) 0.243(10) Uani 1 d D . .
H69A H 0.4764 0.1867 0.2845 0.364 Uiso 1 calc R . .
H69B H 0.5112 0.2434 0.3251 0.364 Uiso 1 calc R . .
H69C H 0.4877 0.2707 0.2685 0.364 Uiso 1 calc R . .
C70 C 0.4813(3) 0.3570(3) 0.0429(2) 0.0709(14) Uani 1 d . . .
C71 C 0.1544(3) 0.4199(3) 0.10668(18) 0.0568(11) Uani 1 d . . .
C72 C 0.1785(2) 0.3484(3) 0.12366(17) 0.0526(11) Uani 1 d . . .
C73 C 0.2425(2) 0.3358(2) 0.11661(16) 0.0483(10) Uani 1 d . . .
C74 C 0.0901(3) 0.4475(4) 0.1079(3) 0.0754(15) Uani 1 d . . .
C75 C 0.1373(3) 0.2915(3) 0.1489(2) 0.0626(13) Uani 1 d . . .
C76 C 0.0169(5) 0.5489(6) 0.0889(8) 0.201(8) Uani 1 d D . .
H76A H -0.0099 0.5279 0.0591 0.242 Uiso 1 calc R . .
H76B H -0.0021 0.5337 0.1200 0.242 Uiso 1 calc R . .
C77 C 0.0163(7) 0.6295(7) 0.0853(9) 0.229(9) Uani 1 d D . .
H77A H 0.0427 0.6504 0.1148 0.344 Uiso 1 calc R . .
H77B H -0.0277 0.6476 0.0848 0.344 Uiso 1 calc R . .
H77C H 0.0337 0.6447 0.0539 0.344 Uiso 1 calc R . .
C78 C 0.1044(6) 0.2496(6) 0.2282(4) 0.140(4) Uani 1 d . . .
H78A H 0.0577 0.2554 0.2192 0.167 Uiso 1 calc R . .
H78B H 0.1166 0.1983 0.2199 0.167 Uiso 1 calc R . .
C79 C 0.1212(10) 0.2641(10) 0.2810(5) 0.218(8) Uani 1 d . . .
H79A H 0.1672 0.2561 0.2897 0.327 Uiso 1 calc R . .
H79B H 0.0973 0.2307 0.3012 0.327 Uiso 1 calc R . .
H79C H 0.1106 0.3156 0.2884 0.327 Uiso 1 calc R . .
C80 C 0.2837(2) 0.2759(3) 0.13659(17) 0.0515(10) Uani 1 d . . .
Cl1S Cl 0.4388(2) -0.0946(2) 0.32242(14) 0.1329(12) Uani 0.70 d P . .
Cl2S Cl 0.4756(3) -0.0576(4) 0.2223(3) 0.225(4) Uani 0.70 d P . .
Cl3S Cl -0.1129(3) 0.2380(3) 0.1149(3) 0.189(2) Uani 0.70 d P . .
Cl4S Cl -0.0807(4) 0.2782(4) 0.0195(3) 0.244(4) Uani 0.70 d P . .
C1S C 0.4347(8) -0.0305(8) 0.2726(7) 0.141(6) Uani 0.70 d P . .
H1S1 H 0.3892 -0.0222 0.2598 0.169 Uiso 0.70 calc PR . .
H1S2 H 0.4525 0.0173 0.2861 0.169 Uiso 0.70 calc PR . .
C2S C -0.0519(6) 0.2696(8) 0.0847(7) 0.139(6) Uani 0.70 d P . .
H2S1 H -0.0155 0.2344 0.0890 0.167 Uiso 0.70 calc PR . .
H2S2 H -0.0371 0.3182 0.0987 0.167 Uiso 0.70 calc PR . .
Cl5S Cl 0.1549(4) 0.0805(9) 0.4168(4) 0.209(5) Uani 0.40 d P . .
Cl6S Cl 0.0677(5) -0.0308(6) 0.3624(5) 0.196(5) Uani 0.40 d P . .
C3S C 0.0825(15) 0.030(2) 0.4056(17) 0.190(17) Uani 0.40 d P . .
H3S1 H 0.0764 0.0053 0.4382 0.228 Uiso 0.40 calc PR . .
H3S2 H 0.0480 0.0674 0.3998 0.228 Uiso 0.40 calc PR . .
Cl7S Cl 0.2415(5) 0.3590(8) 0.3825(4) 0.121(4) Uani 0.20 d PD . .
Cl8S Cl 0.2945(8) 0.2581(11) 0.4511(5) 0.178(8) Uani 0.20 d PD . .
C4S C 0.2410(19) 0.2669(14) 0.3965(13) 0.108(12) Uiso 0.20 d PD . .
H4S1 H 0.2551 0.2372 0.3682 0.130 Uiso 0.20 calc PR . .
H4S2 H 0.1976 0.2506 0.4028 0.130 Uiso 0.20 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O2 P1 O1 115.43(17) . . ?
O2 P1 N2 88.69(17) . . ?
O1 P1 N2 90.94(17) . . ?
O2 P1 N1 93.10(19) . . ?
O1 P1 N1 94.35(19) . . ?
N2 P1 N1 173.05(19) . . ?
O2 P1 S1 127.28(13) . . ?
O1 P1 S1 117.28(13) . . ?
N2 P1 S1 90.49(13) . . ?
N1 P1 S1 83.08(15) . . ?
O3 P2 O4 108.70(18) . . ?
O3 P2 N2 106.93(19) . . ?
O4 P2 N2 107.54(18) . . ?
O3 P2 C71 116.2(2) . . ?
O4 P2 C71 118.0(2) . . ?
N2 P2 C71 98.1(2) . . ?
O5 P3 O6 106.2(2) . . ?
O5 P3 N3 97.8(2) . . ?
O6 P3 N3 98.9(2) . . ?
O5 P3 S3 115.30(17) . . ?
O6 P3 S3 113.08(19) . . ?
N3 P3 S3 122.96(18) . . ?
C80 S1 P1 98.82(15) . . ?
C1 O1 P1 127.5(3) . . ?
C13 O2 P1 127.9(3) . . ?
C24 O3 P2 126.4(3) . . ?
C36 O4 P2 131.4(3) . . ?
C47 O5 P3 123.4(3) . . ?
C59 O6 P3 125.2(4) . . ?
C74 O7 C76 114.6(6) . . ?
C75 O10 C78 114.1(6) . . ?
C70 N1 P1 167.1(5) . . ?
C73 N2 P2 107.2(3) . . ?
C73 N2 P1 118.2(3) . . ?
P2 N2 P1 134.3(2) . . ?
C80 N3 P3 131.4(4) . . ?
C6 C1 C2 123.9(4) . . ?
C6 C1 O1 116.8(4) . . ?
C2 C1 O1 119.0(4) . . ?
C3 C2 C1 114.4(5) . . ?
C3 C2 C14 119.4(5) . . ?
C1 C2 C14 126.1(4) . . ?
C2 C3 C4 124.0(5) . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 C18 121.5(6) . . ?
C3 C4 C18 120.2(6) . . ?
C4 C5 C6 121.3(5) . . ?
C1 C6 C5 117.8(5) . . ?
C1 C6 C7 121.5(4) . . ?
C5 C6 C7 120.7(5) . . ?
C8 C7 C6 116.0(4) . . ?
C13 C8 C9 117.5(5) . . ?
C13 C8 C7 123.5(4) . . ?
C9 C8 C7 119.0(4) . . ?
C10 C9 C8 121.9(5) . . ?
C11 C10 C9 116.8(5) . . ?
C11 C10 C19 121.0(6) . . ?
C9 C10 C19 122.0(6) . . ?
C10 C11 C12 125.0(5) . . ?
C13 C12 C11 114.9(5) . . ?
C13 C12 C20 126.2(5) . . ?
C11 C12 C20 118.9(5) . . ?
C8 C13 C12 123.9(4) . . ?
C8 C13 O2 115.8(4) . . ?
C12 C13 O2 120.2(4) . . ?
C16 C14 C2 107.8(6) . . ?
C16 C14 C15 108.6(6) . . ?
C2 C14 C15 114.0(5) . . ?
C16 C14 C17 110.3(7) . . ?
C2 C14 C17 110.3(6) . . ?
C15 C14 C17 105.8(7) . . ?
C21 C20 C23 111.0(10) . . ?
C21 C20 C12 113.1(5) . . ?
C23 C20 C12 112.5(6) . . ?
C21 C20 C22 105.8(10) . . ?
C23 C20 C22 108.6(12) . . ?
C12 C20 C22 105.4(6) . . ?
C29 C24 C25 122.9(5) . . ?
C29 C24 O3 115.3(4) . . ?
C25 C24 O3 121.8(4) . . ?
C26 C25 C24 113.5(5) . . ?
C26 C25 C37 117.7(5) . . ?
C24 C25 C37 128.8(5) . . ?
C27 C26 C25 126.4(6) . . ?
C26 C27 C28 117.2(6) . . ?
C26 C27 C41 123.1(8) . . ?
C28 C27 C41 119.6(8) . . ?
C29 C28 C27 121.2(6) . . ?
C28 C29 C24 118.5(5) . . ?
C28 C29 C30 120.8(5) . . ?
C24 C29 C30 120.7(5) . . ?
C29 C30 C31 112.3(5) . . ?
C36 C31 C32 117.2(5) . . ?
C36 C31 C30 124.0(4) . . ?
C32 C31 C30 118.7(5) . . ?
C33 C32 C31 121.8(6) . . ?
C32 C33 C34 118.7(6) . . ?
C32 C33 C42 122.3(7) . . ?
C34 C33 C42 118.9(7) . . ?
C35 C34 C33 124.0(6) . . ?
C34 C35 C36 113.7(5) . . ?
C34 C35 C43 121.2(5) . . ?
C36 C35 C43 124.8(5) . . ?
C31 C36 C35 124.3(4) . . ?
C31 C36 O4 116.8(4) . . ?
C35 C36 O4 118.6(4) . . ?
C40 C37 C38 107.1(7) . . ?
C40 C37 C39 110.2(7) . . ?
C38 C37 C39 106.7(7) . . ?
C40 C37 C25 109.9(7) . . ?
C38 C37 C25 116.0(5) . . ?
C39 C37 C25 106.9(5) . . ?
C45 C43 C35 112.9(5) . . ?
C45 C43 C46 108.2(6) . . ?
C35 C43 C46 111.3(6) . . ?
C45 C43 C44 109.8(6) . . ?
C35 C43 C44 109.0(5) . . ?
C46 C43 C44 105.4(6) . . ?
C52 C47 C48 122.6(5) . . ?
C52 C47 O5 116.6(5) . . ?
C48 C47 O5 120.7(5) . . ?
C47 C48 C49 115.7(6) . . ?
C47 C48 C60 125.0(5) . . ?
C49 C48 C60 119.2(6) . . ?
C50 C49 C48 122.5(7) . . ?
C49 C50 C51 119.1(6) . . ?
C49 C50 C64 119.6(7) . . ?
C51 C50 C64 121.3(7) . . ?
C52 C51 C50 121.1(6) . . ?
C47 C52 C51 118.4(6) . . ?
C47 C52 C53 121.3(5) . . ?
C51 C52 C53 120.2(6) . . ?
C52 C53 C54 113.4(6) . . ?
C55 C54 C59 118.5(6) . . ?
C55 C54 C53 120.1(5) . . ?
C59 C54 C53 121.3(5) . . ?
C56 C55 C54 122.0(6) . . ?
C55 C56 C57 117.6(6) . . ?
C55 C56 C65 120.3(6) . . ?
C57 C56 C65 122.0(7) . . ?
C58 C57 C56 124.2(7) . . ?
C57 C58 C59 115.2(6) . . ?
C57 C58 C66 117.4(7) . . ?
C59 C58 C66 127.4(6) . . ?
C54 C59 O6 116.1(6) . . ?
C54 C59 C58 122.3(5) . . ?
O6 C59 C58 121.5(5) . . ?
C63 C60 C62 107.6(13) . . ?
C63 C60 C61 112.9(10) . . ?
C62 C60 C61 99.6(11) . . ?
C63 C60 C48 116.6(7) . . ?
C62 C60 C48 106.7(8) . . ?
C61 C60 C48 111.7(6) . . ?
C67 C66 C68 112.6(9) . . ?
C67 C66 C58 114.5(8) . . ?
C68 C66 C58 107.6(7) . . ?
C67 C66 C69 108.7(12) . . ?
C68 C66 C69 105.3(12) . . ?
C58 C66 C69 107.7(8) . . ?
N1 C70 S2 177.0(6) . . ?
C72 C71 C74 126.9(5) . . ?
C72 C71 P2 105.2(4) . . ?
C74 C71 P2 127.9(4) . . ?
C73 C72 C71 114.5(4) . . ?
C73 C72 C75 123.0(4) . . ?
C71 C72 C75 122.4(4) . . ?
C72 C73 C80 128.2(4) . . ?
C72 C73 N2 114.2(4) . . ?
C80 C73 N2 117.0(4) . . ?
O8 C74 O7 123.6(6) . . ?
O8 C74 C71 124.4(6) . . ?
O7 C74 C71 112.0(5) . . ?
O9 C75 O10 126.8(5) . . ?
O9 C75 C72 123.6(5) . . ?
O10 C75 C72 109.6(5) . . ?
C77 C76 O7 111.9(9) . . ?
C79 C78 O10 107.0(9) . . ?
N3 C80 C73 121.2(5) . . ?
N3 C80 S1 127.1(4) . . ?
C73 C80 S1 111.7(3) . . ?
Cl2S C1S Cl1S 113.7(7) . . ?
Cl3S C2S Cl4S 107.0(8) . . ?
Cl6S C3S Cl5S 125(2) . . ?
Cl7S C4S Cl8S 104.6(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O2 1.589(3) . ?
P1 O1 1.599(3) . ?
P1 N2 1.771(4) . ?
P1 N1 1.780(5) . ?
P1 S1 2.1013(17) . ?
P2 O3 1.565(3) . ?
P2 O4 1.573(3) . ?
P2 N2 1.638(4) . ?
P2 C71 1.726(5) . ?
P3 O5 1.587(4) . ?
P3 O6 1.593(4) . ?
P3 N3 1.611(4) . ?
P3 S3 1.915(2) . ?
S1 C80 1.790(5) . ?
S2 C70 1.587(7) . ?
O1 C1 1.410(5) . ?
O2 C13 1.438(6) . ?
O3 C24 1.403(6) . ?
O4 C36 1.431(5) . ?
O5 C47 1.399(6) . ?
O6 C59 1.405(7) . ?
O7 C74 1.323(7) . ?
O7 C76 1.479(10) . ?
O8 C74 1.230(8) . ?
O9 C75 1.182(7) . ?
O10 C75 1.311(7) . ?
O10 C78 1.486(8) . ?
N1 C70 1.135(7) . ?
N2 C73 1.428(6) . ?
N3 C80 1.286(6) . ?
C1 C6 1.382(7) . ?
C1 C2 1.405(7) . ?
C2 C3 1.391(7) . ?
C2 C14 1.530(8) . ?
C3 C4 1.390(9) . ?
C4 C5 1.372(9) . ?
C4 C18 1.511(8) . ?
C5 C6 1.393(7) . ?
C6 C7 1.509(7) . ?
C7 C8 1.506(8) . ?
C8 C13 1.385(7) . ?
C8 C9 1.401(7) . ?
C9 C10 1.389(9) . ?
C10 C11 1.376(8) . ?
C10 C19 1.517(9) . ?
C11 C12 1.397(8) . ?
C12 C13 1.386(7) . ?
C12 C20 1.546(7) . ?
C14 C16 1.522(11) . ?
C14 C15 1.536(10) . ?
C14 C17 1.560(9) . ?
C20 C21 1.429(10) . ?
C20 C23 1.443(11) . ?
C20 C22 1.608(17) . ?
C24 C29 1.399(7) . ?
C24 C25 1.404(7) . ?
C25 C26 1.400(9) . ?
C25 C37 1.533(9) . ?
C26 C27 1.352(11) . ?
C27 C28 1.391(11) . ?
C27 C41 1.499(10) . ?
C28 C29 1.383(8) . ?
C29 C30 1.496(8) . ?
C30 C31 1.498(8) . ?
C31 C36 1.382(7) . ?
C31 C32 1.410(8) . ?
C32 C33 1.346(10) . ?
C33 C34 1.404(11) . ?
C33 C42 1.527(9) . ?
C34 C35 1.393(9) . ?
C35 C36 1.420(8) . ?
C35 C43 1.509(9) . ?
C37 C40 1.501(12) . ?
C37 C38 1.501(10) . ?
C37 C39 1.519(10) . ?
C43 C45 1.506(10) . ?
C43 C46 1.538(9) . ?
C43 C44 1.547(10) . ?
C47 C52 1.377(8) . ?
C47 C48 1.393(9) . ?
C48 C49 1.413(8) . ?
C48 C60 1.538(9) . ?
C49 C50 1.352(10) . ?
C50 C51 1.380(11) . ?
C50 C64 1.543(9) . ?
C51 C52 1.378(8) . ?
C52 C53 1.494(10) . ?
C53 C54 1.529(10) . ?
C54 C55 1.385(9) . ?
C54 C59 1.393(8) . ?
C55 C56 1.365(10) . ?
C56 C57 1.402(10) . ?
C56 C65 1.497(9) . ?
C57 C58 1.380(9) . ?
C58 C59 1.416(10) . ?
C58 C66 1.565(11) . ?
C60 C63 1.456(13) . ?
C60 C62 1.508(19) . ?
C60 C61 1.529(13) . ?
C66 C67 1.493(11) . ?
C66 C68 1.528(12) . ?
C66 C69 1.589(15) . ?
C71 C72 1.412(7) . ?
C71 C74 1.415(8) . ?
C72 C73 1.368(7) . ?
C72 C75 1.510(7) . ?
C73 C80 1.418(7) . ?
C76 C77 1.429(9) . ?
C78 C79 1.395(17) . ?
Cl1S C1S 1.711(11) . ?
Cl2S C1S 1.695(16) . ?
Cl3S C2S 1.649(17) . ?
Cl4S C2S 1.730(19) . ?
Cl5S C3S 1.74(3) . ?
Cl6S C3S 1.56(5) . ?
Cl7S C4S 1.667(19) . ?
Cl8S C4S 1.702(19) . ?
