#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:47:40 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180196 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/92/7109271.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_7109271
loop_
_publ_author_name
'Caleb D. Martin'
'Cory M. Weinstein'
'Curtis E. Moore'
'Arnold L. Rheingold'
'Guy Bertrand'
_publ_section_title
;
 Exploring the reactivity of white phosphorus with electrophilic carbenes:
 synthesis of a P4 cage and P8 clusters
;
_journal_name_full               Chem.Commun.
_journal_page_first              4486
_journal_paper_doi               10.1039/c3cc42041h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C96 H112 N8 O8 P8, 4(C6 H6)'
_chemical_formula_sum            'C120 H136 N8 O8 P8'
_chemical_formula_weight         2066.12
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 92.213(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.600(4)
_cell_length_b                   16.320(5)
_cell_length_c                   26.808(9)
_cell_measurement_reflns_used    8794
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      2.51
_cell_volume                     5508(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15639
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.781
_diffrn_reflns_theta_min         2.923
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.745372
_exptl_absorpt_correction_T_min  0.587851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            Red-Brown
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         15639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.1054P)²]
where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10943
_reflns_number_total             15639
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3cc42041h.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7109271
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.982
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.42257(9) 0.45490(6) 0.17722(4) 0.0143(2) Uani 1 1 d . . . . .
P2 P 0.53947(8) 0.53899(6) 0.21302(4) 0.0123(2) Uani 1 1 d . . . . .
P3 P 0.44923(8) 0.65880(6) 0.21436(4) 0.0128(2) Uani 1 1 d . . . . .
P4 P 0.55575(9) 0.74103(6) 0.17381(4) 0.0151(2) Uani 1 1 d . . . . .
O1 O 0.7240(2) 0.33335(17) 0.07745(12) 0.0251(7) Uani 1 1 d . . . . .
O2 O 0.4033(2) 0.19820(16) 0.08353(11) 0.0218(7) Uani 1 1 d . . . . .
O3 O 0.2268(2) 0.86239(17) 0.08405(12) 0.0269(8) Uani 1 1 d . . . . .
O4 O 0.5521(2) 0.99457(17) 0.07760(12) 0.0266(8) Uani 1 1 d . . . . .
N1 N 0.5956(3) 0.38489(19) 0.12554(12) 0.0139(8) Uani 1 1 d . . . . .
N2 N 0.4282(3) 0.32060(18) 0.12195(12) 0.0119(7) Uani 1 1 d . . . . .
N3 N 0.3686(3) 0.81023(19) 0.12671(13) 0.0151(8) Uani 1 1 d . . . . .
N4 N 0.5356(3) 0.87372(19) 0.11740(12) 0.0151(8) Uani 1 1 d . . . . .
C1 C 0.4916(3) 0.3862(2) 0.14102(15) 0.0140(9) Uani 1 1 d . . . . .
C2 C 0.6409(3) 0.3224(2) 0.09693(16) 0.0168(9) Uani 1 1 d . . . . .
C3 C 0.5838(3) 0.2403(2) 0.09591(15) 0.0161(9) Uani 1 1 d . . . . .
C4 C 0.4650(3) 0.2505(2) 0.09868(14) 0.0157(9) Uani 1 1 d . . . . .
C5 C 0.6647(3) 0.4559(2) 0.13414(15) 0.0129(9) Uani 1 1 d . . . . .
C6 C 0.6549(3) 0.5225(2) 0.10207(15) 0.0144(9) Uani 1 1 d . . . . .
C7 C 0.7200(3) 0.5897(2) 0.11195(16) 0.0171(9) Uani 1 1 d . . . . .
H7 H 0.7125 0.6370 0.0915 0.021 Uiso 1 1 calc R U . . .
C8 C 0.7955(3) 0.5895(2) 0.15090(16) 0.0179(10) Uani 1 1 d . . . . .
C9 C 0.8050(3) 0.5199(2) 0.18011(16) 0.0172(9) Uani 1 1 d . . . . .
H9 H 0.8578 0.5187 0.2063 0.021 Uiso 1 1 calc R U . . .
C10 C 0.7404(3) 0.4519(2) 0.17271(15) 0.0143(9) Uani 1 1 d . . . . .
C11 C 0.4770(3) 0.8091(2) 0.13899(15) 0.0139(9) Uani 1 1 d . . . . .
C12 C 0.3168(4) 0.8723(2) 0.09896(16) 0.0186(10) Uani 1 1 d . . . . .
C13 C 0.3753(3) 0.9526(2) 0.09285(16) 0.0160(9) Uani 1 1 d . . . . .
C14 C 0.4934(4) 0.9426(2) 0.09433(16) 0.0189(10) Uani 1 1 d . . . . .
C15 C 0.3157(3) 0.3227(2) 0.12958(16) 0.0150(9) Uani 1 1 d . . . . .
C16 C 0.2753(3) 0.2820(2) 0.17039(15) 0.0162(9) Uani 1 1 d . . . . .
C17 C 0.1666(4) 0.2851(2) 0.17634(17) 0.0219(10) Uani 1 1 d . . . . .
H17 H 0.1379 0.2591 0.2045 0.026 Uiso 1 1 calc R U . . .
C18 C 0.0983(4) 0.3250(3) 0.14255(18) 0.0246(11) Uani 1 1 d . . . . .
C19 C 0.1422(3) 0.3631(2) 0.10141(17) 0.0225(10) Uani 1 1 d . . . . .
H19 H 0.0965 0.3902 0.0778 0.027 Uiso 1 1 calc R U . . .
C20 C 0.2500(4) 0.3625(2) 0.09419(16) 0.0184(10) Uani 1 1 d . . . . .
C21 C 0.6096(4) 0.1928(2) 0.04916(17) 0.0260(11) Uani 1 1 d . . . . .
H21A H 0.6868 0.1903 0.0461 0.039 Uiso 1 1 calc R U . . .
H21B H 0.5774 0.2203 0.0198 0.039 Uiso 1 1 calc R U . . .
H21C H 0.5811 0.1370 0.0514 0.039 Uiso 1 1 calc R U . . .
C22 C 0.6224(4) 0.1923(3) 0.14252(17) 0.0262(11) Uani 1 1 d . . . . .
H22A H 0.6030 0.2222 0.1726 0.039 Uiso 1 1 calc R U . . .
H22B H 0.6998 0.1862 0.1424 0.039 Uiso 1 1 calc R U . . .
H22C H 0.5891 0.1381 0.1423 0.039 Uiso 1 1 calc R U . . .
C23 C 0.5773(4) 0.5220(3) 0.05870(16) 0.0230(10) Uani 1 1 d . . . . .
H23A H 0.5053 0.5150 0.0706 0.035 Uiso 1 1 calc R U . . .
H23B H 0.5938 0.4767 0.0363 0.035 Uiso 1 1 calc R U . . .
H23C H 0.5817 0.5740 0.0406 0.035 Uiso 1 1 calc R U . . .
C24 C 0.8629(3) 0.6645(2) 0.16119(18) 0.0259(11) Uani 1 1 d . . . . .
H24A H 0.8978 0.6806 0.1307 0.039 Uiso 1 1 calc R U . . .
H24B H 0.9169 0.6520 0.1874 0.039 Uiso 1 1 calc R U . . .
H24C H 0.8178 0.7094 0.1722 0.039 Uiso 1 1 calc R U . . .
C25 C 0.7474(3) 0.3801(2) 0.20727(16) 0.0196(10) Uani 1 1 d . . . . .
H25A H 0.6797 0.3735 0.2237 0.029 Uiso 1 1 calc R U . . .
H25B H 0.8044 0.3892 0.2325 0.029 Uiso 1 1 calc R U . . .
H25C H 0.7624 0.3304 0.1882 0.029 Uiso 1 1 calc R U . . .
C26 C 0.3474(3) 0.2354(2) 0.20614(16) 0.0211(10) Uani 1 1 d . . . . .
H26A H 0.3771 0.1881 0.1890 0.032 Uiso 1 1 calc R U . . .
H26B H 0.3069 0.2165 0.2344 0.032 Uiso 1 1 calc R U . . .
H26C H 0.4052 0.2712 0.2183 0.032 Uiso 1 1 calc R U . . .
C27 C -0.0189(4) 0.3263(3) 0.1493(2) 0.0405(14) Uani 1 1 d . . . . .
H27A H -0.0427 0.3830 0.1532 0.061 Uiso 1 1 calc R U . . .
H27B H -0.0354 0.2948 0.1791 0.061 Uiso 1 1 calc R U . . .
H27C H -0.0555 0.3019 0.1200 0.061 Uiso 1 1 calc R U . . .
C28 C 0.2960(3) 0.4014(2) 0.04884(16) 0.0231(10) Uani 1 1 d . . . . .
H28A H 0.3454 0.4450 0.0594 0.035 Uiso 1 1 calc R U . . .
H28B H 0.2385 0.4245 0.0276 0.035 Uiso 1 1 calc R U . . .
H28C H 0.3340 0.3598 0.0301 0.035 Uiso 1 1 calc R U . . .
C29 C 0.3007(3) 0.7415(2) 0.13929(15) 0.0131(9) Uani 1 1 d . . . . .
C30 C 0.2378(3) 0.7495(2) 0.18029(15) 0.0165(9) Uani 1 1 d . . . . .
C31 C 0.1732(3) 0.6837(2) 0.19218(16) 0.0172(9) Uani 1 1 d . . . . .
H31 H 0.1290 0.6881 0.2200 0.021 Uiso 1 1 calc R U . . .
C32 C 0.1715(3) 0.6117(2) 0.16441(16) 0.0174(9) Uani 1 1 d . . . . .
C33 C 0.2334(3) 0.6082(2) 0.12280(16) 0.0184(10) Uani 1 1 d . . . . .
H33 H 0.2321 0.5598 0.1031 0.022 Uiso 1 1 calc R U . . .
C34 C 0.2974(3) 0.6732(2) 0.10880(15) 0.0160(9) Uani 1 1 d . . . . .
C35 C 0.6504(3) 0.8728(2) 0.12279(16) 0.0151(9) Uani 1 1 d . . . . .
C36 C 0.6982(3) 0.9137(2) 0.16352(16) 0.0173(10) Uani 1 1 d . . . . .
C37 C 0.8083(4) 0.9134(2) 0.16714(18) 0.0252(11) Uani 1 1 d . . . . .
H37 H 0.8432 0.9390 0.1950 0.030 Uiso 1 1 calc R U . . .
C38 C 0.8693(4) 0.8767(3) 0.13112(19) 0.0249(11) Uani 1 1 d . . . . .
C39 C 0.8177(3) 0.8410(3) 0.09000(17) 0.0236(11) Uani 1 1 d . . . . .
H39 H 0.8586 0.8178 0.0645 0.028 Uiso 1 1 calc R U . . .
C40 C 0.7083(3) 0.8382(2) 0.08525(17) 0.0193(10) Uani 1 1 d . . . . .
C41 C 0.3474(4) 1.0073(3) 0.13789(16) 0.0255(11) Uani 1 1 d . . . . .
H41A H 0.2701 1.0129 0.1391 0.038 Uiso 1 1 calc R U . . .
H41B H 0.3795 1.0615 0.1342 0.038 Uiso 1 1 calc R U . . .
H41C H 0.3751 0.9820 0.1689 0.038 Uiso 1 1 calc R U . . .
C42 C 0.3389(4) 0.9950(2) 0.04406(16) 0.0221(10) Uani 1 1 d . . . . .
H42A H 0.3631 0.9633 0.0156 0.033 Uiso 1 1 calc R U . . .
H42B H 0.3691 1.0503 0.0431 0.033 Uiso 1 1 calc R U . . .
H42C H 0.2612 0.9985 0.0423 0.033 Uiso 1 1 calc R U . . .
C43 C 0.2417(3) 0.8246(2) 0.21285(16) 0.0218(10) Uani 1 1 d . . . . .
H43A H 0.3148 0.8338 0.2254 0.033 Uiso 1 1 calc R U . . .
H43B H 0.1956 0.8166 0.2411 0.033 Uiso 1 1 calc R U . . .
H43C H 0.2172 0.8722 0.1933 0.033 Uiso 1 1 calc R U . . .
C44 C 0.1057(3) 0.5386(2) 0.17920(17) 0.0246(11) Uani 1 1 d . . . . .
H44A H 0.0586 0.5223 0.1510 0.037 Uiso 1 1 calc R U . . .
H44B H 0.0631 0.5533 0.2077 0.037 Uiso 1 1 calc R U . . .
H44C H 0.1529 0.4929 0.1885 0.037 Uiso 1 1 calc R U . . .
C45 C 0.3579(4) 0.6694(3) 0.06160(16) 0.0249(11) Uani 1 1 d . . . . .
H45A H 0.3530 0.6140 0.0476 0.037 Uiso 1 1 calc R U . . .
H45B H 0.4326 0.6830 0.0690 0.037 Uiso 1 1 calc R U . . .
H45C H 0.3276 0.7087 0.0374 0.037 Uiso 1 1 calc R U . . .
C46 C 0.6329(3) 0.9573(2) 0.20092(16) 0.0251(11) Uani 1 1 d . . . . .
H46A H 0.6795 0.9782 0.2281 0.038 Uiso 1 1 calc R U . . .
H46B H 0.5814 0.9190 0.2144 0.038 Uiso 1 1 calc R U . . .
H46C H 0.5951 1.0031 0.1846 0.038 Uiso 1 1 calc R U . . .
C47 C 0.9885(4) 0.8739(3) 0.1373(2) 0.0381(14) Uani 1 1 d . . . . .
H47A H 1.0100 0.8233 0.1546 0.057 Uiso 1 1 calc R U . . .
H47B H 1.0134 0.9212 0.1571 0.057 Uiso 1 1 calc R U . . .
H47C H 1.0198 0.8755 0.1044 0.057 Uiso 1 1 calc R U . . .
C48 C 0.6539(3) 0.8002(3) 0.04014(16) 0.0248(11) Uani 1 1 d . . . . .
H48A H 0.6109 0.8417 0.0223 0.037 Uiso 1 1 calc R U . . .
H48B H 0.6079 0.7554 0.0506 0.037 Uiso 1 1 calc R U . . .
H48C H 0.7073 0.7786 0.0180 0.037 Uiso 1 1 calc R U . . .
C1S C 0.0549(5) 0.8123(3) -0.0122(2) 0.0563(18) Uani 1 1 d . . . . .
H1S H 0.0942 0.7745 0.0081 0.068 Uiso 1 1 calc R U . . .
C2S C -0.0456(4) 0.7930(3) -0.0297(2) 0.0460(15) Uani 1 1 d . . . . .
H2S H -0.0755 0.7415 -0.0215 0.055 Uiso 1 1 calc R U . . .
C3S C -0.1035(4) 0.8471(3) -0.05864(19) 0.0427(14) Uani 1 1 d . . . . .
H3S H -0.1731 0.8334 -0.0708 0.051 Uiso 1 1 calc R U . . .
C4S C -0.0596(4) 0.9211(4) -0.0698(2) 0.0550(17) Uani 1 1 d . . . . .
H4S H -0.0996 0.9590 -0.0898 0.066 Uiso 1 1 calc R U . . .
C5S C 0.0416(5) 0.9419(4) -0.0527(2) 0.0523(16) Uani 1 1 d . . . . .
H5S H 0.0709 0.9938 -0.0606 0.063 Uiso 1 1 calc R U . . .
C6S C 0.0988(4) 0.8867(4) -0.0242(2) 0.0498(16) Uani 1 1 d . . . . .
H6S H 0.1690 0.8997 -0.0127 0.060 Uiso 1 1 calc R U . . .
C7S C 0.0973(10) 0.0905(6) 0.2533(5) 0.048(3) Uani 0.5 1 d G . P A -1
H7S H 0.1710 0.0860 0.2617 0.058 Uiso 0.5 1 calc R U P A -1
C12S C 0.0629(10) 0.0976(6) 0.2036(5) 0.048(3) Uani 0.5 1 d G . P A -1
H12S H 0.1131 0.0980 0.1780 0.058 Uiso 0.5 1 calc R U P A -1
C11S C -0.0449(11) 0.1041(6) 0.1913(4) 0.048(3) Uani 0.5 1 d G . P A -1
H11S H -0.0684 0.1089 0.1573 0.058 Uiso 0.5 1 calc R U P A -1
C10S C -0.1183(10) 0.1035(6) 0.2286(5) 0.048(3) Uani 0.5 1 d G . P A -1
H10S H -0.1920 0.1079 0.2202 0.058 Uiso 0.5 1 calc R U P A -1
C9S C -0.0840(11) 0.0964(5) 0.2783(4) 0.048(3) Uani 0.5 1 d G . P A -1
H9S H -0.1342 0.0960 0.3039 0.058 Uiso 0.5 1 calc R U P A -1
C8S C 0.0239(11) 0.0899(6) 0.2907(4) 0.048(3) Uani 0.5 1 d G . P A -1
H8S H 0.0474 0.0850 0.3246 0.058 Uiso 0.5 1 calc R U P A -1
C13S C -0.0054(6) 0.5579(4) 0.0361(2) 0.0554(19) Uani 1 1 d . . . . .
H13S H -0.0099 0.5988 0.0612 0.066 Uiso 1 1 calc R U . . .
C14S C 0.0686(5) 0.5648(3) 0.0001(3) 0.0511(16) Uani 1 1 d . . . . .
H14S H 0.1166 0.6097 0.0009 0.061 Uiso 1 1 calc R U . . .
C15S C 0.0735(5) 0.5085(4) -0.0361(2) 0.0531(17) Uani 1 1 d . . . . .
H15S H 0.1235 0.5141 -0.0615 0.064 Uiso 1 1 calc R U . . .
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'
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
C1 P1 P2 107.69(14) . .
P1 P2 P2 94.18(6) . 2_655
P1 P2 P3 102.54(6) . .
P2 P2 P3 75.34(4) 2_655 .
P4 P3 P3 94.66(6) . 2_655
P4 P3 P2 101.63(6) . .
P3 P3 P2 75.22(4) 2_655 .
C11 P4 P3 107.89(14) . .
C1 N1 C2 125.5(3) . .
C1 N1 C5 120.2(3) . .
C2 N1 C5 114.1(3) . .
C4 N2 C1 126.1(3) . .
C4 N2 C15 115.5(3) . .
C1 N2 C15 118.3(3) . .
C11 N3 C12 124.6(3) . .
C11 N3 C29 120.9(3) . .
C12 N3 C29 114.4(3) . .
C14 N4 C11 126.1(3) . .
C14 N4 C35 114.8(3) . .
C11 N4 C35 118.9(3) . .
N1 C1 N2 113.9(3) . .
N1 C1 P1 132.4(3) . .
N2 C1 P1 113.6(3) . .
O1 C2 N1 120.5(4) . .
O1 C2 C3 122.9(4) . .
N1 C2 C3 116.4(4) . .
C4 C3 C21 109.9(3) . .
C4 C3 C2 111.8(3) . .
C21 C3 C2 110.4(3) . .
C4 C3 C22 107.4(3) . .
C21 C3 C22 109.8(3) . .
C2 C3 C22 107.4(3) . .
O2 C4 N2 120.5(4) . .
O2 C4 C3 122.0(4) . .
N2 C4 C3 117.4(3) . .
C10 C5 C6 122.9(4) . .
C10 C5 N1 118.0(3) . .
C6 C5 N1 119.0(4) . .
C7 C6 C5 117.5(4) . .
C7 C6 C23 121.2(4) . .
C5 C6 C23 121.2(4) . .
C8 C7 C6 121.7(4) . .
C8 C7 H7 119.1 . .
C6 C7 H7 119.1 . .
C9 C8 C7 118.0(4) . .
C9 C8 C24 121.8(4) . .
C7 C8 C24 120.1(4) . .
C8 C9 C10 122.7(4) . .
C8 C9 H9 118.7 . .
C10 C9 H9 118.7 . .
C5 C10 C9 117.0(4) . .
C5 C10 C25 121.6(4) . .
C9 C10 C25 121.3(4) . .
N3 C11 N4 114.4(3) . .
N3 C11 P4 132.1(3) . .
N4 C11 P4 113.5(3) . .
O3 C12 N3 119.6(4) . .
O3 C12 C13 122.6(4) . .
N3 C12 C13 117.6(4) . .
C14 C13 C12 113.0(3) . .
C14 C13 C42 109.6(4) . .
C12 C13 C42 110.6(3) . .
C14 C13 C41 107.3(3) . .
C12 C13 C41 106.7(3) . .
C42 C13 C41 109.6(3) . .
O4 C14 N4 120.1(4) . .
O4 C14 C13 122.0(4) . .
N4 C14 C13 117.8(4) . .
C16 C15 C20 122.0(4) . .
C16 C15 N2 119.5(4) . .
C20 C15 N2 118.4(4) . .
C17 C16 C15 117.8(4) . .
C17 C16 C26 121.4(4) . .
C15 C16 C26 120.8(4) . .
C16 C17 C18 122.2(4) . .
C16 C17 H17 118.9 . .
C18 C17 H17 118.9 . .
C17 C18 C19 118.0(4) . .
C17 C18 C27 121.2(4) . .
C19 C18 C27 120.8(4) . .
C20 C19 C18 121.9(4) . .
C20 C19 H19 119.0 . .
C18 C19 H19 119.0 . .
C19 C20 C15 118.0(4) . .
C19 C20 C28 121.4(4) . .
C15 C20 C28 120.5(4) . .
C3 C21 H21A 109.5 . .
C3 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C3 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C3 C22 H22A 109.5 . .
C3 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C3 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C6 C23 H23A 109.5 . .
C6 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C6 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C8 C24 H24A 109.5 . .
C8 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C8 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C10 C25 H25A 109.5 . .
C10 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C10 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C16 C26 H26A 109.5 . .
C16 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C16 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C18 C27 H27A 109.5 . .
C18 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C18 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C20 C28 H28A 109.5 . .
C20 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C20 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C34 C29 C30 122.7(4) . .
C34 C29 N3 119.2(4) . .
C30 C29 N3 118.0(3) . .
C29 C30 C31 117.8(4) . .
C29 C30 C43 122.0(4) . .
C31 C30 C43 120.1(4) . .
C32 C31 C30 121.7(4) . .
C32 C31 H31 119.1 . .
C30 C31 H31 119.1 . .
C33 C32 C31 117.9(4) . .
C33 C32 C44 120.6(4) . .
C31 C32 C44 121.5(4) . .
C32 C33 C34 122.3(4) . .
C32 C33 H33 118.8 . .
C34 C33 H33 118.8 . .
C29 C34 C33 117.3(4) . .
C29 C34 C45 121.8(4) . .
C33 C34 C45 120.9(4) . .
C40 C35 C36 122.6(4) . .
C40 C35 N4 118.9(4) . .
C36 C35 N4 118.2(4) . .
C37 C36 C35 116.9(4) . .
C37 C36 C46 121.9(4) . .
C35 C36 C46 121.2(4) . .
C36 C37 C38 122.0(4) . .
C36 C37 H37 119.0 . .
C38 C37 H37 119.0 . .
C39 C38 C37 118.5(4) . .
C39 C38 C47 120.7(4) . .
C37 C38 C47 120.7(4) . .
C40 C39 C38 121.5(4) . .
C40 C39 H39 119.2 . .
C38 C39 H39 119.2 . .
C39 C40 C35 118.1(4) . .
C39 C40 C48 120.7(4) . .
C35 C40 C48 121.1(4) . .
C13 C41 H41A 109.5 . .
C13 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C13 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C13 C42 H42A 109.5 . .
C13 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C13 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C30 C43 H43A 109.5 . .
C30 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C30 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C32 C44 H44A 109.5 . .
C32 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C32 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C34 C45 H45A 109.5 . .
C34 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C34 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C36 C46 H46A 109.5 . .
C36 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C36 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C38 C47 H47A 109.5 . .
C38 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C38 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C40 C48 H48A 109.5 . .
C40 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C40 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C2S C1S C6S 119.9(5) . .
C2S C1S H1S 120.1 . .
C6S C1S H1S 120.1 . .
C3S C2S C1S 120.7(5) . .
C3S C2S H2S 119.6 . .
C1S C2S H2S 119.6 . .
C4S C3S C2S 118.9(5) . .
C4S C3S H3S 120.6 . .
C2S C3S H3S 120.6 . .
C3S C4S C5S 121.5(5) . .
C3S C4S H4S 119.3 . .
C5S C4S H4S 119.3 . .
C6S C5S C4S 118.9(5) . .
C6S C5S H5S 120.6 . .
C4S C5S H5S 120.6 . .
C5S C6S C1S 120.2(5) . .
C5S C6S H6S 119.9 . .
C1S C6S H6S 119.9 . .
C12S C7S C8S 120.0 . .
C12S C7S H7S 120.0 . .
C8S C7S H7S 120.0 . .
C7S C12S C11S 120.0 . .
C7S C12S H12S 120.0 . .
C11S C12S H12S 120.0 . .
C12S C11S C10S 120.0 . .
C12S C11S H11S 120.0 . .
C10S C11S H11S 120.0 . .
C9S C10S C11S 120.0 . .
C9S C10S H10S 120.0 . .
C11S C10S H10S 120.0 . .
C10S C9S C8S 120.0 . .
C10S C9S H9S 120.0 . .
C8S C9S H9S 120.0 . .
C9S C8S C7S 120.0 . .
C9S C8S H8S 120.0 . .
C7S C8S H8S 120.0 . .
C14S C13S C15S 120.2(5) . 3_565
C14S C13S H13S 119.9 . .
C15S C13S H13S 119.9 3_565 .
C15S C14S C13S 120.3(6) . .
C15S C14S H14S 119.9 . .
C13S C14S H14S 119.9 . .
C14S C15S C13S 119.5(6) . 3_565
C14S C15S H15S 120.2 . .
C13S C15S H15S 120.2 3_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C1 1.738(4) .
P1 P2 2.2056(15) .
P2 P2 2.252(2) 2_655
P2 P3 2.2628(14) .
P3 P4 2.2128(15) .
P3 P3 2.258(2) 2_655
P4 C11 1.737(4) .
O1 C2 1.201(5) .
O2 C4 1.214(5) .
O3 C12 1.199(5) .
O4 C14 1.222(5) .
N1 C1 1.390(5) .
N1 C2 1.410(5) .
N1 C5 1.462(5) .
N2 C4 1.392(5) .
N2 C1 1.420(5) .
N2 C15 1.440(5) .
N3 C11 1.393(5) .
N3 C12 1.403(5) .
N3 C29 1.458(5) .
N4 C14 1.380(5) .
N4 C11 1.424(5) .
N4 C35 1.448(5) .
C2 C3 1.521(5) .
C3 C4 1.510(5) .
C3 C21 1.520(6) .
C3 C22 1.537(6) .
C5 C10 1.381(5) .
C5 C6 1.389(5) .
C6 C7 1.388(5) .
C6 C23 1.490(6) .
C7 C8 1.386(6) .
C7 H7 0.9500 .
C8 C9 1.382(6) .
C8 C24 1.508(5) .
C9 C10 1.386(5) .
C9 H9 0.9500 .
C10 C25 1.495(5) .
C12 C13 1.516(6) .
C13 C14 1.495(6) .
C13 C42 1.534(6) .
C13 C41 1.552(6) .
C15 C16 1.393(6) .
C15 C20 1.395(6) .
C16 C17 1.386(5) .
C16 C26 1.502(6) .
C17 C18 1.387(6) .
C17 H17 0.9500 .
C18 C19 1.399(6) .
C18 C27 1.495(6) .
C19 C20 1.379(5) .
C19 H19 0.9500 .
C20 C28 1.507(6) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C34 1.382(5) .
C29 C30 1.386(5) .
C30 C31 1.392(5) .
C30 C43 1.504(5) .
C31 C32 1.391(5) .
C31 H31 0.9500 .
C32 C33 1.387(6) .
C32 C44 1.514(5) .
C33 C34 1.393(5) .
C33 H33 0.9500 .
C34 C45 1.503(6) .
C35 C40 1.386(6) .
C35 C36 1.396(6) .
C36 C37 1.387(6) .
C36 C46 1.501(6) .
C37 C38 1.393(6) .
C37 H37 0.9500 .
C38 C39 1.386(6) .
C38 C47 1.507(6) .
C39 C40 1.380(5) .
C39 H39 0.9500 .
C40 C48 1.501(6) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C1S C2S 1.369(7) .
C1S C6S 1.377(8) .
C1S H1S 0.9500 .
C2S C3S 1.368(7) .
C2S H2S 0.9500 .
C3S C4S 1.366(7) .
C3S H3S 0.9500 .
C4S C5S 1.381(7) .
C4S H4S 0.9500 .
C5S C6S 1.369(7) .
C5S H5S 0.9500 .
C6S H6S 0.9500 .
C7S C12S 1.3900 .
C7S C8S 1.3900 .
C7S H7S 0.9500 .
C12S C11S 1.3900 .
C12S H12S 0.9500 .
C11S C10S 1.3900 .
C11S H11S 0.9500 .
C10S C9S 1.3900 .
C10S H10S 0.9500 .
C9S C8S 1.3900 .
C9S H9S 0.9500 .
C8S H8S 0.9500 .
C13S C14S 1.373(8) .
C13S C15S 1.381(8) 3_565
C13S H13S 0.9500 .
C14S C15S 1.339(8) .
C14S H14S 0.9500 .
C15S C13S 1.381(8) 3_565
C15S H15S 0.9500 .
