#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:23:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180076 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/22/7052231.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_7052231
loop_
_publ_author_name
'Kumar, K. V. P. Pavan'
'Kumar, N. Satish'
'Kumara Swamy, K. C.'
_publ_section_title
;
 Structurally diverse penta- and hexacoordinate phosphorus compounds
 from the reaction of diethyl or diisopropyl azodicarboxylates with
 phosphorus(iii) compounds
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              717
_journal_paper_doi               10.1039/b514839a
_journal_volume                  30
_journal_year                    2006
_chemical_formula_sum            'C33 H45 N4 O6 P S'
_chemical_formula_weight         656.76
_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                 111.8530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.6085(11)
_cell_length_b                   19.8928(11)
_cell_length_c                   19.3009(11)
_cell_measurement_temperature    273(2)
_cell_volume                     6987.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66529
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.9638
_exptl_absorpt_correction_T_min  0.9464
_exptl_absorpt_correction_type   'empirical, sadabs'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         12295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0909P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                8825
_reflns_number_total             12295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b514839a.txt
_cod_data_source_block           compd18
_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      p_21/c
_cod_database_code               7052231
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
S2 S 1.00314(3) 0.28363(3) 0.21643(3) 0.03853(15) Uani 1 1 d . . .
P2 P 0.97835(3) 0.40067(3) 0.17966(3) 0.03968(16) Uani 1 1 d . . .
O9 O 0.92679(8) 0.36756(8) 0.09397(8) 0.0419(4) Uani 1 1 d . . .
O7 O 0.90440(9) 0.39221(7) 0.20294(9) 0.0465(4) Uani 1 1 d . . .
O8 O 1.02937(9) 0.42174(7) 0.26676(9) 0.0449(4) Uani 1 1 d . . .
O10 O 0.93326(9) 0.29577(8) 0.00838(9) 0.0483(4) Uani 1 1 d . . .
C45 C 1.05747(12) 0.30853(11) 0.30864(12) 0.0365(5) Uani 1 1 d . . .
N5 N 1.05282(11) 0.39292(9) 0.14963(11) 0.0428(5) Uani 1 1 d . . .
N6 N 1.03900(11) 0.34786(10) 0.08855(11) 0.0438(5) Uani 1 1 d . . .
C50 C 1.06196(12) 0.37668(11) 0.32308(13) 0.0383(5) Uani 1 1 d . . .
C34 C 0.87253(13) 0.33211(11) 0.20695(12) 0.0396(5) Uani 1 1 d . . .
N7 N 0.95800(12) 0.48371(10) 0.15373(12) 0.0497(5) Uani 1 1 d . . .
C46 C 1.09444(12) 0.26135(11) 0.36174(13) 0.0405(5) Uani 1 1 d . . .
H46 H 1.0909 0.2159 0.3498 0.049 Uiso 1 1 calc R . .
C49 C 1.10022(13) 0.40000(11) 0.39639(13) 0.0417(5) Uani 1 1 d . . .
C39 C 0.91344(12) 0.27326(11) 0.21600(12) 0.0385(5) Uani 1 1 d . . .
C60 C 0.97008(13) 0.33739(11) 0.06316(13) 0.0409(5) Uani 1 1 d . . .
C47 C 1.13663(13) 0.28262(12) 0.43269(13) 0.0435(6) Uani 1 1 d . . .
C48 C 1.13741(13) 0.35132(12) 0.44822(14) 0.0465(6) Uani 1 1 d . . .
H48 H 1.1647 0.3654 0.4966 0.056 Uiso 1 1 calc R . .
C35 C 0.80005(13) 0.32932(12) 0.20474(13) 0.0448(6) Uani 1 1 d . . .
O12 O 1.15013(11) 0.42182(11) 0.12319(12) 0.0747(6) Uani 1 1 d . . .
C61 C 0.97780(14) 0.24878(13) -0.01619(14) 0.0516(6) Uani 1 1 d . . .
H61 H 1.0200 0.2725 -0.0200 0.062 Uiso 1 1 calc R . .
C36 C 0.77386(14) 0.26555(14) 0.21047(14) 0.0505(6) Uani 1 1 d . . .
H36 H 0.7261 0.2622 0.2093 0.061 Uiso 1 1 calc R . .
C51 C 1.09645(14) 0.47364(12) 0.41876(14) 0.0513(6) Uani 1 1 d . . .
C38 C 0.88481(13) 0.21067(12) 0.22097(13) 0.0445(6) Uani 1 1 d . . .
H38 H 0.9132 0.1721 0.2263 0.053 Uiso 1 1 calc R . .
C37 C 0.81371(14) 0.20632(13) 0.21789(14) 0.0498(6) Uani 1 1 d . . .
C56 C 1.11423(15) 0.43272(13) 0.16825(16) 0.0550(7) Uani 1 1 d . . .
O11 O 1.13197(13) 0.47323(12) 0.21742(13) 0.0923(8) Uani 1 1 d . . .
C54 C 1.01572(16) 0.49017(15) 0.40386(17) 0.0660(8) Uani 1 1 d . . .
H54A H 1.0115 0.5366 0.4151 0.099 Uiso 1 1 calc R . .
H54B H 0.9987 0.4624 0.4348 0.099 Uiso 1 1 calc R . .
H54C H 0.9865 0.4818 0.3523 0.099 Uiso 1 1 calc R . .
C40 C 0.75533(15) 0.39326(14) 0.20136(16) 0.0595(7) Uani 1 1 d . . .
C55 C 1.17945(15) 0.23335(14) 0.49261(16) 0.0641(8) Uani 1 1 d . . .
H55A H 1.1500 0.2196 0.5203 0.096 Uiso 1 1 calc R . .
H55B H 1.2236 0.2544 0.5257 0.096 Uiso 1 1 calc R . .
H55C H 1.1919 0.1947 0.4699 0.096 Uiso 1 1 calc R . .
C52 C 1.14003(19) 0.48467(15) 0.50211(16) 0.0746(9) Uani 1 1 d . . .
H52A H 1.1911 0.4757 0.5131 0.112 Uiso 1 1 calc R . .
H52B H 1.1221 0.4549 0.5306 0.112 Uiso 1 1 calc R . .
H52C H 1.1343 0.5304 0.5149 0.112 Uiso 1 1 calc R . .
C66 C 0.95962(19) 0.51297(15) 0.08955(18) 0.0745(9) Uani 1 1 d . . .
H66 H 0.9696 0.4918 0.0514 0.089 Uiso 1 1 calc R . .
C62 C 0.92892(18) 0.2246(2) -0.09134(18) 0.0903(11) Uani 1 1 d . . .
H62A H 0.8879 0.2009 -0.0873 0.135 Uiso 1 1 calc R . .
H62B H 0.9559 0.1949 -0.1110 0.135 Uiso 1 1 calc R . .
H62C H 0.9114 0.2623 -0.1242 0.135 Uiso 1 1 calc R . .
C53 C 1.12670(18) 0.52166(13) 0.37537(18) 0.0706(9) Uani 1 1 d . . .
H53A H 1.0998 0.5160 0.3228 0.106 Uiso 1 1 calc R . .
H53B H 1.1777 0.5120 0.3867 0.106 Uiso 1 1 calc R . .
H53C H 1.1216 0.5672 0.3893 0.106 Uiso 1 1 calc R . .
N8 N 0.9319(2) 0.59184(12) 0.15576(19) 0.1001(11) Uani 1 1 d . . .
C42 C 0.79385(18) 0.43291(17) 0.27428(19) 0.0810(10) Uani 1 1 d . . .
H42A H 0.7952 0.4061 0.3161 0.121 Uiso 1 1 calc R . .
H42B H 0.7672 0.4737 0.2731 0.121 Uiso 1 1 calc R . .
H42C H 0.8431 0.4437 0.2790 0.121 Uiso 1 1 calc R . .
C43 C 0.67708(16) 0.37642(18) 0.1957(2) 0.0885(11) Uani 1 1 d . . .
H43A H 0.6524 0.3513 0.1508 0.133 Uiso 1 1 calc R . .
H43B H 0.6507 0.4173 0.1945 0.133 Uiso 1 1 calc R . .
H43C H 0.6792 0.3501 0.2381 0.133 Uiso 1 1 calc R . .
C44 C 0.77933(18) 0.13938(15) 0.2235(2) 0.0789(9) Uani 1 1 d . . .
H44A H 0.7372 0.1468 0.2365 0.118 Uiso 1 1 calc R . .
H44B H 0.8145 0.1124 0.2613 0.118 Uiso 1 1 calc R . .
H44C H 0.7645 0.1166 0.1764 0.118 Uiso 1 1 calc R . .
C65 C 0.9439(2) 0.57801(16) 0.0932(2) 0.0951(12) Uani 1 1 d . . .
H65 H 0.9415 0.6097 0.0569 0.114 Uiso 1 1 calc R . .
C41 C 0.74965(19) 0.43682(16) 0.13432(19) 0.0834(10) Uani 1 1 d . . .
H41A H 0.7978 0.4440 0.1337 0.125 Uiso 1 1 calc R . .
H41B H 0.7280 0.4793 0.1379 0.125 Uiso 1 1 calc R . .
H41C H 0.7196 0.4145 0.0892 0.125 Uiso 1 1 calc R . .
C64 C 0.9410(2) 0.53429(14) 0.1902(2) 0.0857(11) Uani 1 1 d . . .
H64 H 0.9362 0.5288 0.2360 0.103 Uiso 1 1 calc R . .
C63 C 1.0041(2) 0.19313(15) 0.03980(19) 0.0794(10) Uani 1 1 d . . .
H63A H 1.0345 0.2114 0.0873 0.119 Uiso 1 1 calc R . .
H63B H 1.0319 0.1615 0.0235 0.119 Uiso 1 1 calc R . .
H63C H 0.9626 0.1708 0.0445 0.119 Uiso 1 1 calc R . .
C59 C 1.2027(3) 0.5190(4) 0.0978(4) 0.219(4) Uani 1 1 d . . .
H59A H 1.2004 0.5102 0.0480 0.328 Uiso 1 1 calc R . .
H59B H 1.2405 0.5515 0.1211 0.328 Uiso 1 1 calc R . .
H59C H 1.1562 0.5364 0.0957 0.328 Uiso 1 1 calc R . .
C57 C 1.2182(2) 0.4603(2) 0.1386(3) 0.0981(14) Uani 1 1 d . . .
H57 H 1.2435 0.4689 0.1921 0.118 Uiso 1 1 calc R . .
C58 C 1.2630(3) 0.4161(4) 0.1085(6) 0.301(6) Uani 1 1 d . . .
H58A H 1.2389 0.4122 0.0554 0.451 Uiso 1 1 calc R . .
H58B H 1.2680 0.3724 0.1308 0.451 Uiso 1 1 calc R . .
H58C H 1.3108 0.4356 0.1202 0.451 Uiso 1 1 calc R . .
S1 S 0.43913(3) 0.30729(3) 0.27019(3) 0.04107(16) Uani 1 1 d . . .
P1 P 0.48322(3) 0.19289(3) 0.29745(3) 0.03884(16) Uani 1 1 d . . .
O1 O 0.43322(9) 0.18799(8) 0.34897(9) 0.0438(4) Uani 1 1 d . . .
O2 O 0.55395(9) 0.22827(8) 0.36618(9) 0.0445(4) Uani 1 1 d . . .
O3 O 0.53383(9) 0.20495(8) 0.24233(9) 0.0472(4) Uani 1 1 d . . .
O4 O 0.55249(10) 0.16136(9) 0.14512(10) 0.0568(5) Uani 1 1 d . . .
N1 N 0.41194(11) 0.16647(10) 0.21278(11) 0.0436(5) Uani 1 1 d . . .
C17 C 0.57847(13) 0.29209(11) 0.36305(13) 0.0397(5) Uani 1 1 d . . .
O6 O 0.31046(9) 0.19939(10) 0.23084(10) 0.0632(5) Uani 1 1 d . . .
N2 N 0.44105(11) 0.14541(11) 0.15861(11) 0.0484(5) Uani 1 1 d . . .
N3 N 0.51599(11) 0.11132(10) 0.32300(11) 0.0478(5) Uani 1 1 d . . .
O5 O 0.29953(10) 0.15514(11) 0.12067(11) 0.0700(6) Uani 1 1 d . . .
C6 C 0.40530(12) 0.30495(12) 0.34331(13) 0.0408(5) Uani 1 1 d . . .
C23 C 0.33710(14) 0.17204(12) 0.18314(14) 0.0462(6) Uani 1 1 d . . .
C1 C 0.41167(12) 0.24312(11) 0.37905(13) 0.0411(5) Uani 1 1 d . . .
C12 C 0.52830(12) 0.33875(11) 0.31873(13) 0.0400(5) Uani 1 1 d . . .
C27 C 0.50637(14) 0.16897(12) 0.18013(14) 0.0438(6) Uani 1 1 d . . .
C13 C 0.54718(14) 0.40515(12) 0.31365(14) 0.0477(6) Uani 1 1 d . . .
H13 H 0.5129 0.4351 0.2827 0.057 Uiso 1 1 calc R . .
C16 C 0.65061(13) 0.31118(12) 0.40555(13) 0.0446(6) Uani 1 1 d . . .
C5 C 0.37696(13) 0.36045(13) 0.36554(14) 0.0478(6) Uani 1 1 d . . .
H5 H 0.3731 0.4012 0.3407 0.057 Uiso 1 1 calc R . .
C3 C 0.36511(14) 0.29453(13) 0.46313(15) 0.0503(6) Uani 1 1 d . . .
H3 H 0.3519 0.2919 0.5046 0.060 Uiso 1 1 calc R . .
C2 C 0.39460(13) 0.23736(12) 0.44319(13) 0.0451(6) Uani 1 1 d . . .
C15 C 0.66700(14) 0.37879(13) 0.39981(14) 0.0506(6) Uani 1 1 d . . .
H15 H 0.7144 0.3933 0.4279 0.061 Uiso 1 1 calc R . .
C4 C 0.35421(14) 0.35525(13) 0.42495(15) 0.0515(6) Uani 1 1 d . . .
C14 C 0.61795(15) 0.42616(13) 0.35535(15) 0.0504(6) Uani 1 1 d . . .
C28 C 0.53153(16) 0.11296(14) 0.08403(16) 0.0607(7) Uani 1 1 d . . .
H28 H 0.4781 0.1138 0.0579 0.073 Uiso 1 1 calc R . .
C18 C 0.71013(13) 0.26224(14) 0.45192(15) 0.0538(7) Uani 1 1 d . . .
C7 C 0.40862(15) 0.17232(13) 0.48907(14) 0.0528(7) Uani 1 1 d . . .
C22 C 0.64159(17) 0.49720(14) 0.35204(19) 0.0731(9) Uani 1 1 d . . .
H22A H 0.6491 0.5042 0.3062 0.110 Uiso 1 1 calc R . .
H22B H 0.6866 0.5057 0.3935 0.110 Uiso 1 1 calc R . .
H22C H 0.6042 0.5273 0.3543 0.110 Uiso 1 1 calc R . .
C10 C 0.39555(19) 0.18265(16) 0.56218(17) 0.0736(9) Uani 1 1 d . . .
H10A H 0.4268 0.2181 0.5906 0.110 Uiso 1 1 calc R . .
H10B H 0.4067 0.1418 0.5907 0.110 Uiso 1 1 calc R . .
H10C H 0.3451 0.1945 0.5509 0.110 Uiso 1 1 calc R . .
C33 C 0.47802(18) 0.05855(14) 0.33795(17) 0.0656(8) Uani 1 1 d . . .
H33 H 0.4306 0.0606 0.3380 0.079 Uiso 1 1 calc R . .
C8 C 0.48925(16) 0.15109(16) 0.51061(17) 0.0695(8) Uani 1 1 d . . .
H8A H 0.4994 0.1440 0.4662 0.104 Uiso 1 1 calc R . .
H8B H 0.4979 0.1102 0.5390 0.104 Uiso 1 1 calc R . .
H8C H 0.5208 0.1858 0.5401 0.104 Uiso 1 1 calc R . .
C21 C 0.68337(17) 0.21615(18) 0.50066(19) 0.0842(10) Uani 1 1 d . . .
H21A H 0.6453 0.1871 0.4692 0.126 Uiso 1 1 calc R . .
H21B H 0.6644 0.2431 0.5307 0.126 Uiso 1 1 calc R . .
H21C H 0.7237 0.1895 0.5325 0.126 Uiso 1 1 calc R . .
N4 N 0.58477(19) 0.02021(15) 0.3448(2) 0.1102(12) Uani 1 1 d . . .
C24 C 0.23055(14) 0.20291(17) 0.20793(17) 0.0670(8) Uani 1 1 d . . .
H24 H 0.2091 0.2116 0.1541 0.080 Uiso 1 1 calc R . .
C19 C 0.77821(16) 0.29828(16) 0.50537(18) 0.0762(9) Uani 1 1 d . . .
H19A H 0.8137 0.2656 0.5337 0.114 Uiso 1 1 calc R . .
H19B H 0.7646 0.3262 0.5387 0.114 Uiso 1 1 calc R . .
H19C H 0.7991 0.3256 0.4773 0.114 Uiso 1 1 calc R . .
C9 C 0.35665(18) 0.11672(15) 0.44478(18) 0.0719(8) Uani 1 1 d . . .
H9A H 0.3068 0.1292 0.4361 0.108 Uiso 1 1 calc R . .
H9B H 0.3683 0.0755 0.4726 0.108 Uiso 1 1 calc R . .
H9C H 0.3622 0.1106 0.3978 0.108 Uiso 1 1 calc R . .
C32 C 0.5201(2) 0.00492(15) 0.35219(19) 0.0769(9) Uani 1 1 d . . .
H32 H 0.5077 -0.0370 0.3653 0.092 Uiso 1 1 calc R . .
C11 C 0.31970(18) 0.41390(15) 0.44944(19) 0.0758(9) Uani 1 1 d . . .
H11A H 0.3253 0.4079 0.5006 0.114 Uiso 1 1 calc R . .
H11B H 0.2684 0.4163 0.4187 0.114 Uiso 1 1 calc R . .
H11C H 0.3435 0.4548 0.4445 0.114 Uiso 1 1 calc R . .
C29 C 0.56745(19) 0.13470(19) 0.03181(18) 0.0860(10) Uani 1 1 d . . .
H29A H 0.5506 0.1789 0.0133 0.129 Uiso 1 1 calc R . .
H29B H 0.5551 0.1038 -0.0092 0.129 Uiso 1 1 calc R . .
H29C H 0.6198 0.1354 0.0578 0.129 Uiso 1 1 calc R . .
C26 C 0.2151(2) 0.2608(3) 0.2471(3) 0.1286(18) Uani 1 1 d . . .
H26A H 0.2359 0.2530 0.2999 0.193 Uiso 1 1 calc R . .
H26B H 0.1629 0.2666 0.2315 0.193 Uiso 1 1 calc R . .
H26C H 0.2364 0.3005 0.2353 0.193 Uiso 1 1 calc R . .
C31 C 0.58032(18) 0.08364(17) 0.3270(2) 0.0898(11) Uani 1 1 d . . .
H31 H 0.6172 0.1072 0.3180 0.108 Uiso 1 1 calc R . .
C20 C 0.73278(17) 0.22037(17) 0.39779(19) 0.0786(10) Uani 1 1 d . . .
H20A H 0.7700 0.1887 0.4253 0.118 Uiso 1 1 calc R . .
H20B H 0.7518 0.2494 0.3696 0.118 Uiso 1 1 calc R . .
H20C H 0.6908 0.1966 0.3644 0.118 Uiso 1 1 calc R . .
C25 C 0.2020(2) 0.1376(3) 0.2231(3) 0.150(2) Uani 1 1 d . . .
H25A H 0.2199 0.1018 0.2011 0.225 Uiso 1 1 calc R . .
H25B H 0.1492 0.1381 0.2020 0.225 Uiso 1 1 calc R . .
H25C H 0.2183 0.1308 0.2761 0.225 Uiso 1 1 calc R . .
C30 C 0.5546(2) 0.04435(16) 0.1165(2) 0.0909(11) Uani 1 1 d . . .
H30A H 0.6069 0.0434 0.1425 0.136 Uiso 1 1 calc R . .
H30B H 0.5408 0.0116 0.0771 0.136 Uiso 1 1 calc R . .
H30C H 0.5309 0.0340 0.1507 0.136 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 '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'
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
C39 S2 C45 105.23(10) . . ?
C39 S2 P2 91.14(8) . . ?
C45 S2 P2 90.32(7) . . ?
O8 P2 O7 90.53(9) . . ?
O8 P2 O9 172.02(8) . . ?
O7 P2 O9 87.81(8) . . ?
O8 P2 N7 92.24(9) . . ?
O7 P2 N7 92.53(9) . . ?
O9 P2 N7 95.63(9) . . ?
O8 P2 N5 95.41(9) . . ?
O7 P2 N5 168.74(9) . . ?
O9 P2 N5 84.99(8) . . ?
N7 P2 N5 96.79(10) . . ?
O8 P2 S2 88.08(6) . . ?
O7 P2 S2 85.67(6) . . ?
O9 P2 S2 84.02(6) . . ?
N7 P2 S2 178.17(8) . . ?
N5 P2 S2 84.97(7) . . ?
C60 O9 P2 110.78(14) . . ?
C34 O7 P2 124.23(14) . . ?
C50 O8 P2 124.49(14) . . ?
C60 O10 C61 116.18(18) . . ?
C46 C45 C50 122.8(2) . . ?
C46 C45 S2 120.63(17) . . ?
C50 C45 S2 116.55(17) . . ?
C56 N5 N6 117.25(19) . . ?
C56 N5 P2 127.99(17) . . ?
N6 N5 P2 113.61(14) . . ?
C60 N6 N5 105.63(19) . . ?
O8 C50 C45 120.4(2) . . ?
O8 C50 C49 119.85(19) . . ?
C45 C50 C49 119.7(2) . . ?
O7 C34 C39 119.3(2) . . ?
O7 C34 C35 120.8(2) . . ?
C39 C34 C35 119.9(2) . . ?
C64 N7 C66 104.4(2) . . ?
C64 N7 P2 129.9(2) . . ?
C66 N7 P2 125.66(19) . . ?
C47 C46 C45 119.0(2) . . ?
C48 C49 C50 115.7(2) . . ?
C48 C49 C51 122.0(2) . . ?
C50 C49 C51 122.1(2) . . ?
C38 C39 C34 122.4(2) . . ?
C38 C39 S2 122.22(18) . . ?
C34 C39 S2 115.34(17) . . ?
N6 C60 O10 126.5(2) . . ?
N6 C60 O9 120.8(2) . . ?
O10 C60 O9 112.7(2) . . ?
C46 C47 C48 117.9(2) . . ?
C46 C47 C55 121.3(2) . . ?
C48 C47 C55 120.8(2) . . ?
C49 C48 C47 124.5(2) . . ?
C36 C35 C34 115.7(2) . . ?
C36 C35 C40 122.6(2) . . ?
C34 C35 C40 121.6(2) . . ?
C56 O12 C57 116.5(2) . . ?
O10 C61 C62 106.0(2) . . ?
O10 C61 C63 108.8(2) . . ?
C62 C61 C63 112.8(3) . . ?
C35 C36 C37 124.9(2) . . ?
C53 C51 C52 107.9(2) . . ?
C53 C51 C54 110.3(2) . . ?
C52 C51 C54 107.4(2) . . ?
C53 C51 C49 111.9(2) . . ?
C52 C51 C49 111.4(2) . . ?
C54 C51 C49 107.8(2) . . ?
C37 C38 C39 119.0(2) . . ?
C38 C37 C36 118.2(2) . . ?
C38 C37 C44 121.5(3) . . ?
C36 C37 C44 120.3(2) . . ?
O11 C56 O12 124.3(3) . . ?
O11 C56 N5 124.4(2) . . ?
O12 C56 N5 111.3(2) . . ?
C41 C40 C35 111.6(2) . . ?
C41 C40 C43 107.9(3) . . ?
C35 C40 C43 111.3(2) . . ?
C41 C40 C42 109.8(3) . . ?
C35 C40 C42 107.9(2) . . ?
C43 C40 C42 108.3(2) . . ?
C65 C66 N7 106.1(3) . . ?
C64 N8 C65 104.1(3) . . ?
C66 C65 N8 111.5(3) . . ?
N8 C64 N7 113.9(3) . . ?
C59 C57 O12 109.5(4) . . ?
C59 C57 C58 108.1(6) . . ?
O12 C57 C58 103.6(3) . . ?
C12 S1 C6 100.24(11) . . ?
C12 S1 P1 90.85(8) . . ?
C6 S1 P1 90.66(8) . . ?
O1 P1 O2 92.90(9) . . ?
O1 P1 O3 175.27(8) . . ?
O2 P1 O3 86.16(8) . . ?
O1 P1 N3 90.79(9) . . ?
O2 P1 N3 93.31(9) . . ?
O3 P1 N3 93.89(9) . . ?
O1 P1 N1 95.53(9) . . ?
O2 P1 N1 168.94(9) . . ?
O3 P1 N1 84.86(9) . . ?
N3 P1 N1 93.73(10) . . ?
O1 P1 S1 86.67(6) . . ?
O2 P1 S1 84.29(6) . . ?
O3 P1 S1 88.62(6) . . ?
N3 P1 S1 176.41(8) . . ?
N1 P1 S1 89.04(7) . . ?
C1 O1 P1 123.68(14) . . ?
C17 O2 P1 123.80(14) . . ?
C27 O3 P1 110.54(15) . . ?
C27 O4 C28 116.6(2) . . ?
C23 N1 N2 112.14(19) . . ?
C23 N1 P1 135.29(17) . . ?
N2 N1 P1 111.46(14) . . ?
O2 C17 C12 117.8(2) . . ?
O2 C17 C16 121.5(2) . . ?
C12 C17 C16 120.6(2) . . ?
C23 O6 C24 117.5(2) . . ?
C27 N2 N1 106.24(19) . . ?
C31 N3 C33 104.1(2) . . ?
C31 N3 P1 129.2(2) . . ?
C33 N3 P1 126.57(18) . . ?
C5 C6 C1 121.8(2) . . ?
C5 C6 S1 122.89(19) . . ?
C1 C6 S1 115.28(17) . . ?
O5 C23 O6 123.7(2) . . ?
O5 C23 N1 123.9(2) . . ?
O6 C23 N1 112.3(2) . . ?
O1 C1 C6 118.6(2) . . ?
O1 C1 C2 121.2(2) . . ?
C6 C1 C2 120.2(2) . . ?
C13 C12 C17 122.2(2) . . ?
C13 C12 S1 122.64(19) . . ?
C17 C12 S1 115.12(17) . . ?
N2 C27 O4 125.7(2) . . ?
N2 C27 O3 120.7(2) . . ?
O4 C27 O3 113.5(2) . . ?
C14 C13 C12 118.9(2) . . ?
C15 C16 C17 115.3(2) . . ?
C15 C16 C18 120.8(2) . . ?
C17 C16 C18 123.8(2) . . ?
C6 C5 C4 119.5(2) . . ?
C4 C3 C2 124.1(2) . . ?
C3 C2 C1 115.9(2) . . ?
C3 C2 C7 122.2(2) . . ?
C1 C2 C7 121.9(2) . . ?
C14 C15 C16 125.1(2) . . ?
C5 C4 C3 118.2(2) . . ?
C5 C4 C11 121.5(3) . . ?
C3 C4 C11 120.3(2) . . ?
C13 C14 C15 117.9(2) . . ?
C13 C14 C22 121.3(2) . . ?
C15 C14 C22 120.8(3) . . ?
O4 C28 C29 107.0(2) . . ?
O4 C28 C30 108.2(2) . . ?
C29 C28 C30 113.6(3) . . ?
C20 C18 C16 107.5(2) . . ?
C20 C18 C19 108.3(2) . . ?
C16 C18 C19 112.4(2) . . ?
C20 C18 C21 110.2(3) . . ?
C16 C18 C21 112.2(2) . . ?
C19 C18 C21 106.1(2) . . ?
C9 C7 C2 110.4(2) . . ?
C9 C7 C8 110.9(2) . . ?
C2 C7 C8 109.5(2) . . ?
C9 C7 C10 107.8(2) . . ?
C2 C7 C10 111.2(2) . . ?
C8 C7 C10 107.1(2) . . ?
C32 C33 N3 108.4(3) . . ?
C31 N4 C32 105.7(3) . . ?
O6 C24 C26 106.5(3) . . ?
O6 C24 C25 109.8(3) . . ?
C26 C24 C25 114.7(4) . . ?
C33 C32 N4 109.5(3) . . ?
N4 C31 N3 112.3(3) . . ?
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
S2 C39 1.768(2) . ?
S2 C45 1.771(2) . ?
S2 P2 2.4299(8) . ?
P2 O8 1.6586(17) . ?
P2 O7 1.6786(16) . ?
P2 O9 1.7165(17) . ?
P2 N7 1.729(2) . ?
P2 N5 1.7670(19) . ?
O9 C60 1.345(3) . ?
O7 C34 1.364(3) . ?
O8 C50 1.370(3) . ?
O10 C60 1.325(3) . ?
O10 C61 1.473(3) . ?
C45 C46 1.380(3) . ?
C45 C50 1.380(3) . ?
N5 C56 1.373(3) . ?
N5 N6 1.424(3) . ?
N6 C60 1.272(3) . ?
C50 C49 1.411(3) . ?
C34 C39 1.393(3) . ?
C34 C35 1.407(3) . ?
N7 C64 1.340(3) . ?
N7 C66 1.380(3) . ?
C46 C47 1.377(3) . ?
C49 C48 1.388(3) . ?
C49 C51 1.537(3) . ?
C39 C38 1.384(3) . ?
C47 C48 1.398(3) . ?
C47 C55 1.510(3) . ?
C35 C36 1.388(3) . ?
C35 C40 1.533(3) . ?
O12 C56 1.325(3) . ?
O12 C57 1.470(3) . ?
C61 C62 1.490(4) . ?
C61 C63 1.498(4) . ?
C36 C37 1.391(4) . ?
C51 C53 1.528(4) . ?
C51 C52 1.531(4) . ?
C51 C54 1.536(4) . ?
C38 C37 1.376(3) . ?
C37 C44 1.514(4) . ?
C56 O11 1.194(3) . ?
C40 C41 1.526(4) . ?
C40 C43 1.534(4) . ?
C40 C42 1.543(4) . ?
C66 C65 1.338(4) . ?
N8 C64 1.303(4) . ?
N8 C65 1.341(4) . ?
C59 C57 1.380(7) . ?
C57 C58 1.503(6) . ?
S1 C12 1.763(2) . ?
S1 C6 1.769(2) . ?
S1 P1 2.4217(8) . ?
P1 O1 1.6388(16) . ?
P1 O2 1.6760(17) . ?
P1 O3 1.7205(17) . ?
P1 N3 1.747(2) . ?
P1 N1 1.789(2) . ?
O1 C1 1.379(3) . ?
O2 C17 1.367(3) . ?
O3 C27 1.328(3) . ?
O4 C27 1.324(3) . ?
O4 C28 1.458(3) . ?
N1 C23 1.367(3) . ?
N1 N2 1.428(3) . ?
C17 C12 1.391(3) . ?
C17 C16 1.398(3) . ?
O6 C23 1.332(3) . ?
O6 C24 1.463(3) . ?
N2 C27 1.279(3) . ?
N3 C31 1.352(4) . ?
N3 C33 1.378(3) . ?
O5 C23 1.203(3) . ?
C6 C5 1.375(3) . ?
C6 C1 1.393(3) . ?
C1 C2 1.402(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.384(4) . ?
C16 C15 1.397(3) . ?
C16 C18 1.527(3) . ?
C5 C4 1.380(3) . ?
C3 C4 1.389(4) . ?
C3 C2 1.394(3) . ?
C2 C7 1.534(4) . ?
C15 C14 1.391(4) . ?
C4 C11 1.510(4) . ?
C14 C22 1.496(4) . ?
C28 C29 1.493(4) . ?
C28 C30 1.500(4) . ?
C18 C20 1.526(4) . ?
C18 C19 1.528(4) . ?
C18 C21 1.539(4) . ?
C7 C9 1.531(4) . ?
C7 C8 1.537(4) . ?
C7 C10 1.539(4) . ?
C33 C32 1.314(4) . ?
N4 C31 1.302(4) . ?
N4 C32 1.363(4) . ?
C24 C26 1.469(5) . ?
C24 C25 1.487(5) . ?
