#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/03/1520330.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_1520330
loop_
_publ_author_name
'Platt, Andrew'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C80H84Br3LaO8P4
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1236
_journal_year                    2009
_chemical_formula_sum            'C80 H84 Br3 La O8 P4'
_chemical_formula_weight         1675.99
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.6680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6651(5)
_cell_length_b                   17.6331(7)
_cell_length_c                   30.0183(11)
_cell_measurement_reflns_used    14307
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     7693.1(5)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            72527
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    2.250
_exptl_absorpt_correction_T_max  0.8232
_exptl_absorpt_correction_T_min  0.4446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Slab
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.325
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         16989
_refine_ls_number_restraints     179
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0379P)²+57.5473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                12156
_reflns_number_total             16989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-1236.cif
_cod_data_source_block           2009src1084
_cod_depositor_comments
;
Citation :
Platt, Andrew and Horton, Peter N. and Hursthouse, Michael B. (2009) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1236)

More at:
http://ecrystals.chem.soton.ac.uk/1236/
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1520330
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
Br1 Br 0.97085(5) 0.08361(4) 0.38589(2) 0.03093(16) Uani 1 1 d . . .
Br2 Br 1.04953(6) 0.40769(4) 0.37434(2) 0.03911(18) Uani 1 1 d . . .
La1 La 1.01385(2) 0.244524(19) 0.376514(10) 0.01911(9) Uani 1 1 d . . .
C1 C 1.0956(4) 0.3067(4) 0.5290(2) 0.0257(13) Uani 1 1 d . . .
C2 C 1.0471(5) 0.3685(4) 0.5090(2) 0.0373(16) Uani 1 1 d . . .
H2 H 1.0508 0.3809 0.4785 0.045 Uiso 1 1 calc R . .
C3 C 0.9931(5) 0.4119(4) 0.5341(2) 0.0408(18) Uani 1 1 d . . .
H3 H 0.9597 0.4538 0.5204 0.049 Uiso 1 1 calc R . .
C4 C 0.9873(6) 0.3951(5) 0.5786(3) 0.0446(19) Uani 1 1 d . . .
H4 H 0.9501 0.4249 0.5954 0.053 Uiso 1 1 calc R . .
C5 C 1.0363(6) 0.3345(4) 0.5981(2) 0.050(2) Uani 1 1 d . . .
H5 H 1.0333 0.3228 0.6288 0.060 Uiso 1 1 calc R . .
C6 C 1.0903(6) 0.2898(4) 0.5735(2) 0.0429(19) Uani 1 1 d . . .
H6 H 1.1234 0.2478 0.5873 0.052 Uiso 1 1 calc R . .
C7 C 1.1784(5) 0.1574(4) 0.5210(2) 0.0277(14) Uani 1 1 d . . .
C8 C 1.1173(5) 0.0996(4) 0.5076(2) 0.0318(15) Uani 1 1 d . . .
H8 H 1.0676 0.1082 0.4844 0.038 Uiso 1 1 calc R . .
C9 C 1.1286(5) 0.0292(4) 0.5277(3) 0.0402(18) Uani 1 1 d . . .
H9 H 1.0871 -0.0107 0.5180 0.048 Uiso 1 1 calc R . .
C10 C 1.1996(5) 0.0164(4) 0.5619(2) 0.0376(17) Uani 1 1 d . . .
H10 H 1.2069 -0.0321 0.5758 0.045 Uiso 1 1 calc R . .
C11 C 1.2588(6) 0.0733(4) 0.5756(3) 0.057(2) Uani 1 1 d . . .
H11 H 1.3069 0.0645 0.5996 0.068 Uiso 1 1 calc R . .
C12 C 1.2505(6) 0.1447(4) 0.5552(3) 0.051(2) Uani 1 1 d . . .
H12 H 1.2934 0.1838 0.5645 0.061 Uiso 1 1 calc R . .
C13 C 1.2686(4) 0.2915(4) 0.4905(2) 0.0305(15) Uani 1 1 d . . .
C14 C 1.3221(5) 0.3226(4) 0.5284(3) 0.0400(17) Uani 1 1 d . . .
H14 H 1.2988 0.3252 0.5564 0.048 Uiso 1 1 calc R . .
C15 C 1.4092(5) 0.3495(4) 0.5243(3) 0.051(2) Uani 1 1 d . . .
H15 H 1.4457 0.3702 0.5500 0.061 Uiso 1 1 calc R . .
C16 C 1.4449(6) 0.3470(5) 0.4834(4) 0.061(3) Uani 1 1 d . . .
H16 H 1.5049 0.3656 0.4810 0.074 Uiso 1 1 calc R . .
C17 C 1.3903(6) 0.3166(5) 0.4465(4) 0.062(3) Uani 1 1 d . . .
H17 H 1.4135 0.3146 0.4184 0.075 Uiso 1 1 calc R . .
C18 C 1.3038(6) 0.2892(4) 0.4492(3) 0.0461(19) Uani 1 1 d . . .
H18 H 1.2678 0.2689 0.4234 0.055 Uiso 1 1 calc R . .
O1 O 1.1058(3) 0.2396(2) 0.44801(13) 0.0300(10) Uani 1 1 d . . .
P1 P 1.15878(11) 0.24869(9) 0.49443(5) 0.0246(3) Uani 1 1 d . . .
C19 C 1.2618(5) 0.0830(4) 0.3618(2) 0.0339(15) Uani 1 1 d . . .
C20 C 1.2438(6) 0.0825(5) 0.4060(3) 0.055(2) Uani 1 1 d . . .
H20 H 1.2134 0.1241 0.4177 0.067 Uiso 1 1 calc R . .
C21 C 1.2707(8) 0.0206(6) 0.4326(3) 0.079(3) Uani 1 1 d . . .
H21 H 1.2578 0.0197 0.4628 0.095 Uiso 1 1 calc R . .
C22 C 1.3159(7) -0.0396(5) 0.4165(3) 0.072(3) Uani 1 1 d . . .
H22 H 1.3336 -0.0818 0.4354 0.086 Uiso 1 1 calc R . .
C23 C 1.3356(6) -0.0386(5) 0.3725(3) 0.056(2) Uani 1 1 d . . .
H23 H 1.3686 -0.0793 0.3615 0.067 Uiso 1 1 calc R . .
C24 C 1.3069(5) 0.0221(4) 0.3447(3) 0.0442(19) Uani 1 1 d . . .
H24 H 1.3179 0.0222 0.3142 0.053 Uiso 1 1 calc R . .
C25 C 1.3167(4) 0.2272(4) 0.3234(2) 0.0297(14) Uani 1 1 d . . .
C26 C 1.2974(6) 0.3045(5) 0.3241(4) 0.078(4) Uani 1 1 d . . .
H26 H 1.2363 0.3216 0.3252 0.093 Uiso 1 1 calc R . .
C27 C 1.3684(7) 0.3565(6) 0.3231(6) 0.112(6) Uani 1 1 d . . .
H27 H 1.3558 0.4092 0.3241 0.134 Uiso 1 1 calc R . .
C28 C 1.4573(6) 0.3321(6) 0.3208(3) 0.063(3) Uani 1 1 d . . .
H28 H 1.5052 0.3680 0.3196 0.076 Uiso 1 1 calc R . .
C29 C 1.4758(5) 0.2560(5) 0.3203(3) 0.047(2) Uani 1 1 d . . .
H29 H 1.5367 0.2389 0.3186 0.057 Uiso 1 1 calc R . .
C30 C 1.4061(5) 0.2043(5) 0.3224(3) 0.0412(18) Uani 1 1 d . . .
H30 H 1.4200 0.1517 0.3232 0.049 Uiso 1 1 calc R . .
C31 C 1.1862(5) 0.1226(4) 0.2715(2) 0.0319(15) Uani 1 1 d . . .
C32 C 1.2306(5) 0.1382(4) 0.2344(2) 0.0374(17) Uani 1 1 d . . .
H32 H 1.2821 0.1714 0.2372 0.045 Uiso 1 1 calc R . .
C33 C 1.1987(6) 0.1047(5) 0.1930(2) 0.048(2) Uani 1 1 d . . .
H33 H 1.2281 0.1154 0.1673 0.057 Uiso 1 1 calc R . .
C34 C 1.1248(5) 0.0562(5) 0.1896(2) 0.0440(19) Uani 1 1 d . . .
H34 H 1.1047 0.0323 0.1617 0.053 Uiso 1 1 calc R . .
C35 C 1.0791(5) 0.0416(4) 0.2261(2) 0.0398(17) Uani 1 1 d . . .
H35 H 1.0268 0.0092 0.2229 0.048 Uiso 1 1 calc R . .
C36 C 1.1098(5) 0.0743(4) 0.2673(2) 0.0371(16) Uani 1 1 d . . .
H36 H 1.0792 0.0640 0.2926 0.044 Uiso 1 1 calc R . .
O2 O 1.1461(3) 0.2043(3) 0.34464(14) 0.0284(10) Uani 1 1 d . . .
P2 P 1.22279(12) 0.16208(10) 0.32636(5) 0.0265(4) Uani 1 1 d . . .
C37 C 0.7769(4) 0.3080(4) 0.2555(2) 0.0309(15) Uani 1 1 d . . .
C38 C 0.6996(5) 0.2950(5) 0.2237(2) 0.048(2) Uani 1 1 d . . .
H38 H 0.6994 0.2552 0.2023 0.058 Uiso 1 1 calc R . .
C39 C 0.6227(6) 0.3417(7) 0.2240(3) 0.066(3) Uani 1 1 d . . .
H39 H 0.5700 0.3334 0.2025 0.079 Uiso 1 1 calc R . .
C40 C 0.6214(6) 0.3997(6) 0.2548(4) 0.066(3) Uani 1 1 d . . .
H40 H 0.5686 0.4312 0.2541 0.079 Uiso 1 1 calc R . .
C41 C 0.6975(6) 0.4118(5) 0.2868(4) 0.062(3) Uani 1 1 d . . .
H41 H 0.6967 0.4509 0.3085 0.074 Uiso 1 1 calc R . .
C42 C 0.7749(5) 0.3663(4) 0.2869(3) 0.0450(19) Uani 1 1 d . . .
H42 H 0.8272 0.3750 0.3086 0.054 Uiso 1 1 calc R . .
C43 C 0.9490(4) 0.3045(4) 0.2187(2) 0.0283(14) Uani 1 1 d . . .
C44 C 0.9172(5) 0.3704(4) 0.1956(2) 0.0356(16) Uani 1 1 d . . .
H44 H 0.8584 0.3905 0.1990 0.043 Uiso 1 1 calc R . .
C45 C 0.9728(6) 0.4064(4) 0.1674(2) 0.0417(18) Uani 1 1 d . . .
H45 H 0.9512 0.4509 0.1515 0.050 Uiso 1 1 calc R . .
C46 C 1.0577(6) 0.3780(4) 0.1627(2) 0.046(2) Uani 1 1 d . . .
H46 H 1.0948 0.4029 0.1436 0.055 Uiso 1 1 calc R . .
C47 C 1.0899(5) 0.3131(5) 0.1856(3) 0.0464(19) Uani 1 1 d . . .
H47 H 1.1491 0.2938 0.1823 0.056 Uiso 1 1 calc R . .
C48 C 1.0358(5) 0.2761(4) 0.2134(2) 0.0375(16) Uani 1 1 d . . .
H48 H 1.0579 0.2314 0.2289 0.045 Uiso 1 1 calc R . .
C49 C 0.8566(5) 0.1636(4) 0.2324(2) 0.0310(15) Uani 1 1 d . . .
C50 C 0.8534(5) 0.1021(4) 0.2614(2) 0.0320(15) Uani 1 1 d . . .
H50 H 0.8647 0.1099 0.2929 0.038 Uiso 1 1 calc R . .
C51 C 0.8340(5) 0.0301(4) 0.2449(3) 0.047(2) Uani 1 1 d . . .
H51 H 0.8332 -0.0113 0.2651 0.056 Uiso 1 1 calc R . .
C52 C 0.8156(5) 0.0178(5) 0.1989(3) 0.048(2) Uani 1 1 d . . .
H52 H 0.8010 -0.0317 0.1876 0.058 Uiso 1 1 calc R . .
C53 C 0.8186(6) 0.0784(5) 0.1693(3) 0.056(2) Uani 1 1 d . . .
H53 H 0.8062 0.0703 0.1377 0.068 Uiso 1 1 calc R . .
C54 C 0.8398(5) 0.1506(5) 0.1860(2) 0.046(2) Uani 1 1 d . . .
H54 H 0.8428 0.1917 0.1657 0.055 Uiso 1 1 calc R . .
O3 O 0.9316(3) 0.2495(2) 0.30280(13) 0.0303(10) Uani 1 1 d . . .
P3 P 0.88186(11) 0.25586(10) 0.25545(5) 0.0258(3) Uani 1 1 d . . .
C55 C 0.8038(5) 0.2449(4) 0.4865(2) 0.0301(14) Uani 1 1 d . . .
C56 C 0.7525(6) 0.2786(5) 0.5173(3) 0.051(2) Uani 1 1 d . . .
H56 H 0.7075 0.3161 0.5079 0.061 Uiso 1 1 calc R . .
C57 C 0.7687(7) 0.2560(5) 0.5621(3) 0.072(3) Uani 1 1 d . . .
H57 H 0.7352 0.2792 0.5834 0.087 Uiso 1 1 calc R . .
C58 C 0.8318(8) 0.2013(5) 0.5760(3) 0.067(3) Uani 1 1 d . . .
H58 H 0.8404 0.1856 0.6066 0.081 Uiso 1 1 calc R . .
C59 C 0.8828(7) 0.1690(5) 0.5460(3) 0.059(2) Uani 1 1 d . . .
H59 H 0.9277 0.1318 0.5560 0.071 Uiso 1 1 calc R . .
C60 C 0.8692(5) 0.1902(4) 0.5014(2) 0.0423(18) Uani 1 1 d . . .
H60 H 0.9046 0.1674 0.4807 0.051 Uiso 1 1 calc R . .
C61 C 0.7089(4) 0.1963(4) 0.4014(2) 0.0302(15) Uani 1 1 d . . .
C62 C 0.7220(5) 0.1699(4) 0.3582(3) 0.0422(18) Uani 1 1 d . . .
H62 H 0.7688 0.1913 0.3431 0.051 Uiso 1 1 calc R . .
C63 C 0.6661(6) 0.1124(5) 0.3380(3) 0.064(3) Uani 1 1 d . . .
H63 H 0.6748 0.0947 0.3090 0.077 Uiso 1 1 calc R . .
C64 C 0.5985(6) 0.0810(5) 0.3597(4) 0.066(3) Uani 1 1 d . . .
H64 H 0.5606 0.0418 0.3456 0.079 Uiso 1 1 calc R . .
C65 C 0.5855(7) 0.1064(6) 0.4018(4) 0.071(3) Uani 1 1 d . . .
H65 H 0.5382 0.0847 0.4166 0.085 Uiso 1 1 calc R . .
C66 C 0.6407(5) 0.1633(5) 0.4230(3) 0.048(2) Uani 1 1 d . . .
H66 H 0.6318 0.1797 0.4523 0.058 Uiso 1 1 calc R . .
C67 C 0.7352(4) 0.3601(4) 0.4195(2) 0.0277(14) Uani 1 1 d . . .
C68 C 0.6401(5) 0.3704(4) 0.4124(3) 0.0434(19) Uani 1 1 d . . .
H68 H 0.5998 0.3283 0.4130 0.052 Uiso 1 1 calc R . .
C69 C 0.6048(6) 0.4435(5) 0.4043(3) 0.061(3) Uani 1 1 d . . .
H69 H 0.5402 0.4515 0.3994 0.074 Uiso 1 1 calc R . .
C70 C 0.6653(6) 0.5046(5) 0.4036(3) 0.052(2) Uani 1 1 d . . .
H70 H 0.6414 0.5542 0.3976 0.063 Uiso 1 1 calc R . .
C71 C 0.7577(5) 0.4942(4) 0.4115(3) 0.0403(17) Uani 1 1 d . . .
H71 H 0.7979 0.5365 0.4117 0.048 Uiso 1 1 calc R . .
C72 C 0.7941(5) 0.4210(4) 0.4194(2) 0.0312(15) Uani 1 1 d . . .
H72 H 0.8588 0.4134 0.4245 0.037 Uiso 1 1 calc R . .
O4 O 0.8755(3) 0.2658(2) 0.40804(14) 0.0281(10) Uani 1 1 d . . .
P4 P 0.78633(11) 0.26705(9) 0.42767(5) 0.0248(3) Uani 1 1 d . . .
C101 C 0.2821(18) 0.5113(19) 0.4623(9) 0.051(3) Uiso 0.534(16) 1 d PDU A 1
H10A H 0.2793 0.4563 0.4670 0.077 Uiso 0.534(16) 1 calc PR A 1
H10B H 0.2208 0.5300 0.4503 0.077 Uiso 0.534(16) 1 calc PR A 1
H10C H 0.3028 0.5363 0.4910 0.077 Uiso 0.534(16) 1 calc PR A 1
C102 C 0.3502(13) 0.5288(11) 0.4287(6) 0.061(4) Uiso 0.534(16) 1 d PDU A 1
H10D H 0.4104 0.5033 0.4365 0.074 Uiso 0.534(16) 1 calc PR A 1
H10E H 0.3246 0.5177 0.3972 0.074 Uiso 0.534(16) 1 calc PR A 1
O101 O 0.3533(18) 0.6048(12) 0.4382(7) 0.199(12) Uiso 0.534(16) 1 d PDU A 1
H101 H 0.3881 0.6266 0.4222 0.298 Uiso 0.534(16) 1 calc PR A 1
C111 C 0.2776(19) 0.510(2) 0.4560(10) 0.051(3) Uiso 0.466(16) 1 d PDU A 2
H11A H 0.2692 0.5227 0.4870 0.077 Uiso 0.466(16) 1 calc PR A 2
H11B H 0.2721 0.4552 0.4516 0.077 Uiso 0.466(16) 1 calc PR A 2
H11C H 0.2303 0.5358 0.4352 0.077 Uiso 0.466(16) 1 calc PR A 2
C112 C 0.3729(13) 0.5362(13) 0.4470(6) 0.061(4) Uiso 0.466(16) 1 d PDU A 2
H11D H 0.3807 0.5917 0.4512 0.074 Uiso 0.466(16) 1 calc PR A 2
H11E H 0.4224 0.5095 0.4665 0.074 Uiso 0.466(16) 1 calc PR A 2
O111 O 0.3709(8) 0.5159(7) 0.4029(4) 0.055(4) Uiso 0.466(16) 1 d PDU A 2
H111 H 0.4183 0.5324 0.3932 0.082 Uiso 0.466(16) 1 calc PR A 2
C201 C 0.4293(12) 0.0640(7) 0.5160(7) 0.201(11) Uiso 0.306(13) 1 d PDU B 1
H20A H 0.4030 0.0151 0.5232 0.302 Uiso 0.306(13) 1 calc PR B 1
H20B H 0.4768 0.0556 0.4964 0.302 Uiso 0.306(13) 1 calc PR B 1
H20C H 0.3807 0.0963 0.5005 0.302 Uiso 0.306(13) 1 calc PR B 1
C202 C 0.4724(9) 0.1031(16) 0.5597(8) 0.112(6) Uiso 0.306(13) 1 d PDU B 1
H20D H 0.4277 0.1108 0.5813 0.135 Uiso 0.306(13) 1 calc PR B 1
H20E H 0.5277 0.0764 0.5744 0.135 Uiso 0.306(13) 1 calc PR B 1
O201 O 0.493(3) 0.1680(13) 0.5394(12) 0.156(14) Uiso 0.306(13) 1 d PDU B 1
H201 H 0.5304 0.1588 0.5212 0.234 Uiso 0.306(13) 1 calc PR B 1
C211 C 0.474(2) 0.0595(11) 0.5092(11) 0.201(11) Uiso 0.694(13) 1 d PDU B -2
H21A H 0.4175 0.0315 0.4988 0.302 Uiso 0.694(13) 1 calc PR B -2
H21B H 0.4865 0.0569 0.5421 0.302 Uiso 0.694(13) 1 calc PR B -2
H21C H 0.5255 0.0372 0.4961 0.302 Uiso 0.694(13) 1 calc PR B -2
C212 C 0.4621(12) 0.1427(10) 0.4946(7) 0.112(6) Uiso 0.694(13) 1 d PDU B -2
H21D H 0.4484 0.1468 0.4614 0.135 Uiso 0.694(13) 1 calc PR B -2
H21E H 0.4118 0.1670 0.5083 0.135 Uiso 0.694(13) 1 calc PR B -2
O211 O 0.5457(8) 0.1755(6) 0.5099(4) 0.086(4) Uiso 0.694(13) 1 d PDU B -2
H211 H 0.5557 0.1720 0.5380 0.129 Uiso 0.694(13) 1 calc PR B -2
C301 C 0.5270(8) 0.1195(7) 0.1505(4) 0.075(4) Uiso 0.871(12) 1 d PDU C 1
H30A H 0.5777 0.1185 0.1322 0.112 Uiso 0.871(12) 1 calc PR C 1
H30B H 0.4941 0.1678 0.1459 0.112 Uiso 0.871(12) 1 calc PR C 1
H30C H 0.4846 0.0776 0.1414 0.112 Uiso 0.871(12) 1 calc PR C 1
C302 C 0.5662(14) 0.1107(13) 0.2010(6) 0.153(8) Uiso 0.871(12) 1 d PDU C 1
H30D H 0.6281 0.0873 0.2051 0.184 Uiso 0.871(12) 1 calc PR C 1
H30E H 0.5679 0.1596 0.2173 0.184 Uiso 0.871(12) 1 calc PR C 1
O301 O 0.5024(17) 0.0643(14) 0.2126(8) 0.309(12) Uiso 0.871(12) 1 d PDU C 1
H301 H 0.4537 0.0887 0.2141 0.463 Uiso 0.871(12) 1 calc PR C 1
C311 C 0.457(5) 0.097(3) 0.181(2) 0.075(4) Uiso 0.129(12) 1 d PDU C 2
H31A H 0.4500 0.1236 0.1526 0.112 Uiso 0.129(12) 1 calc PR C 2
H31B H 0.3963 0.0780 0.1872 0.112 Uiso 0.129(12) 1 calc PR C 2
H31C H 0.4985 0.0536 0.1802 0.112 Uiso 0.129(12) 1 calc PR C 2
C312 C 0.496(10) 0.151(4) 0.219(3) 0.153(8) Uiso 0.129(12) 1 d PDU C 2
H31D H 0.5513 0.1769 0.2118 0.184 Uiso 0.129(12) 1 calc PR C 2
H31E H 0.4494 0.1885 0.2255 0.184 Uiso 0.129(12) 1 calc PR C 2
O311 O 0.516(6) 0.102(8) 0.254(2) 0.23(3) Uiso 0.129(12) 1 d PDU C 2
H311 H 0.4867 0.0613 0.2482 0.339 Uiso 0.129(12) 1 calc PR C 2
Br3 Br 0.49888(12) 0.28666(11) 0.11471(5) 0.0469(6) Uani 0.480(2) 1 d PU D 1
Br4 Br 0.35802(18) 0.22971(17) 0.15711(8) 0.0597(11) Uani 0.385(4) 1 d PU E 2
Br5 Br 0.3148(10) 0.2836(8) 0.1692(4) 0.106(4) Uani 0.135(4) 1 d PU F 2
C401 C 0.5698(7) 0.2404(7) 0.1156(4) 0.030(3) Uiso 0.520(2) 1 d PDU D 2
H40A H 0.6058 0.2094 0.0972 0.045 Uiso 0.520(2) 1 calc PR D 2
H40B H 0.5214 0.2092 0.1260 0.045 Uiso 0.520(2) 1 calc PR D 2
H40C H 0.6103 0.2601 0.1417 0.045 Uiso 0.520(2) 1 calc PR D 2
C402 C 0.5258(14) 0.3070(10) 0.0875(8) 0.129(9) Uiso 0.520(2) 1 d PDU D 2
H40D H 0.5740 0.3349 0.0740 0.155 Uiso 0.520(2) 1 calc PR D 2
H40E H 0.4807 0.2872 0.0627 0.155 Uiso 0.520(2) 1 calc PR D 2
O401 O 0.4827(13) 0.3551(11) 0.1136(7) 0.132(7) Uiso 0.520(2) 1 d PDU D 2
H401 H 0.4380 0.3327 0.1226 0.198 Uiso 0.520(2) 1 calc PR D 2
C501 C 0.3589(10) 0.4092(7) 0.2002(5) 0.035(3) Uiso 0.480(2) 1 d PDU D 1
H50A H 0.3503 0.4430 0.2253 0.053 Uiso 0.480(2) 1 calc PR D 1
H50B H 0.3151 0.4228 0.1739 0.053 Uiso 0.480(2) 1 calc PR D 1
H50C H 0.4218 0.4145 0.1930 0.053 Uiso 0.480(2) 1 calc PR D 1
C502 C 0.3427(11) 0.3280(9) 0.2134(5) 0.064(5) Uiso 0.480(2) 1 d PDU D 1
H50D H 0.3871 0.3094 0.2388 0.077 Uiso 0.480(2) 1 calc PR D 1
H50E H 0.2786 0.3173 0.2184 0.077 Uiso 0.480(2) 1 calc PR D 1
O501 O 0.3617(8) 0.3071(6) 0.1741(4) 0.033(3) Uiso 0.480(2) 1 d PDU D 1
H501 H 0.3203 0.2778 0.1621 0.050 Uiso 0.480(2) 1 calc PR D 1
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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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
O3 La1 O1 176.00(16) . .
O3 La1 O4 90.64(15) . .
O1 La1 O4 93.32(15) . .
O3 La1 O2 88.62(15) . .
O1 La1 O2 87.56(15) . .
O4 La1 O2 171.68(15) . .
O3 La1 Br2 90.75(11) . .
O1 La1 Br2 88.55(11) . .
O4 La1 Br2 91.05(10) . .
O2 La1 Br2 97.24(11) . .
O3 La1 Br1 92.07(11) . .
O1 La1 Br1 88.92(11) . .
O4 La1 Br1 84.75(10) . .
O2 La1 Br1 86.99(11) . .
Br2 La1 Br1 174.97(2) . .
C6 C1 C2 119.7(6) . .
C6 C1 P1 122.4(5) . .
C2 C1 P1 117.8(5) . .
C1 C2 C3 119.3(6) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C4 C3 C2 121.3(7) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C5 C4 C3 118.8(7) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C4 C5 C6 121.0(7) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C1 C6 C5 119.9(7) . .
C1 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C8 C7 C12 119.8(6) . .
C8 C7 P1 118.1(5) . .
C12 C7 P1 122.1(5) . .
C9 C8 C7 120.0(6) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C10 C9 C8 120.5(7) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C11 C10 C9 119.6(7) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C10 C11 C12 121.3(7) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C7 C12 C11 118.7(7) . .
C7 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
C14 C13 C18 119.6(7) . .
C14 C13 P1 121.3(6) . .
C18 C13 P1 119.0(5) . .
C15 C14 C13 119.1(8) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
C14 C15 C16 121.6(8) . .
C14 C15 H15 119.2 . .
C16 C15 H15 119.2 . .
C17 C16 C15 118.1(8) . .
C17 C16 H16 121.0 . .
C15 C16 H16 121.0 . .
C18 C17 C16 121.9(9) . .
C18 C17 H17 119.1 . .
C16 C17 H17 119.1 . .
C17 C18 C13 119.7(8) . .
C17 C18 H18 120.1 . .
C13 C18 H18 120.1 . .
P1 O1 La1 171.1(3) . .
O1 P1 C13 109.8(3) . .
O1 P1 C1 110.6(3) . .
C13 P1 C1 109.6(3) . .
O1 P1 C7 110.2(3) . .
C13 P1 C7 108.2(3) . .
C1 P1 C7 108.4(3) . .
C20 C19 C24 120.6(7) . .
C20 C19 P2 118.9(5) . .
C24 C19 P2 120.4(5) . .
C21 C20 C19 118.9(8) . .
C21 C20 H20 120.5 . .
C19 C20 H20 120.5 . .
C22 C21 C20 121.5(8) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C21 C22 C23 119.7(8) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
C22 C23 C24 119.9(7) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C23 C24 C19 119.4(7) . .
C23 C24 H24 120.3 . .
C19 C24 H24 120.3 . .
C30 C25 C26 118.9(7) . .
C30 C25 P2 123.4(6) . .
C26 C25 P2 117.6(5) . .
C25 C26 C27 119.4(8) . .
C25 C26 H26 120.3 . .
C27 C26 H26 120.3 . .
C28 C27 C26 120.7(10) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C29 C28 C27 119.6(8) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C28 C29 C30 119.9(7) . .
C28 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
C25 C30 C29 121.5(7) . .
C25 C30 H30 119.3 . .
C29 C30 H30 119.3 . .
C32 C31 C36 120.3(6) . .
C32 C31 P2 122.7(6) . .
C36 C31 P2 117.0(5) . .
C31 C32 C33 119.4(7) . .
C31 C32 H32 120.3 . .
C33 C32 H32 120.3 . .
C34 C33 C32 119.7(7) . .
C34 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
C33 C34 C35 121.3(7) . .
C33 C34 H34 119.4 . .
C35 C34 H34 119.4 . .
C34 C35 C36 119.7(7) . .
C34 C35 H35 120.1 . .
C36 C35 H35 120.1 . .
C35 C36 C31 119.6(7) . .
C35 C36 H36 120.2 . .
C31 C36 H36 120.2 . .
P2 O2 La1 167.8(3) . .
O2 P2 C19 111.1(3) . .
O2 P2 C31 112.1(3) . .
C19 P2 C31 105.9(3) . .
O2 P2 C25 108.3(3) . .
C19 P2 C25 109.7(3) . .
C31 P2 C25 109.6(3) . .
C38 C37 C42 119.5(7) . .
C38 C37 P3 122.2(6) . .
C42 C37 P3 118.2(5) . .
C39 C38 C37 118.6(8) . .
C39 C38 H38 120.7 . .
C37 C38 H38 120.7 . .
C40 C39 C38 121.7(8) . .
C40 C39 H39 119.1 . .
C38 C39 H39 119.1 . .
C39 C40 C41 119.6(8) . .
C39 C40 H40 120.2 . .
C41 C40 H40 120.2 . .
C42 C41 C40 119.6(9) . .
C42 C41 H41 120.2 . .
C40 C41 H41 120.2 . .
C41 C42 C37 120.9(8) . .
C41 C42 H42 119.5 . .
C37 C42 H42 119.5 . .
C48 C43 C44 119.3(6) . .
C48 C43 P3 118.8(5) . .
C44 C43 P3 121.9(5) . .
C43 C44 C45 119.5(7) . .
C43 C44 H44 120.2 . .
C45 C44 H44 120.2 . .
C46 C45 C44 120.5(7) . .
C46 C45 H45 119.8 . .
C44 C45 H45 119.8 . .
C45 C46 C47 120.4(7) . .
C45 C46 H46 119.8 . .
C47 C46 H46 119.8 . .
C46 C47 C48 120.2(8) . .
C46 C47 H47 119.9 . .
C48 C47 H47 119.9 . .
C47 C48 C43 120.2(7) . .
C47 C48 H48 119.9 . .
C43 C48 H48 119.9 . .
C50 C49 C54 118.6(6) . .
C50 C49 P3 119.2(5) . .
C54 C49 P3 122.2(6) . .
C51 C50 C49 121.0(7) . .
C51 C50 H50 119.5 . .
C49 C50 H50 119.5 . .
C50 C51 C52 120.2(8) . .
C50 C51 H51 119.9 . .
C52 C51 H51 119.9 . .
C51 C52 C53 119.8(7) . .
C51 C52 H52 120.1 . .
C53 C52 H52 120.1 . .
C54 C53 C52 119.8(7) . .
C54 C53 H53 120.1 . .
C52 C53 H53 120.1 . .
C53 C54 C49 120.7(8) . .
C53 C54 H54 119.7 . .
C49 C54 H54 119.7 . .
P3 O3 La1 177.3(3) . .
O3 P3 C49 110.2(3) . .
O3 P3 C43 112.2(3) . .
C49 P3 C43 107.4(3) . .
O3 P3 C37 110.2(3) . .
C49 P3 C37 109.5(3) . .
C43 P3 C37 107.3(3) . .
C60 C55 C56 119.4(6) . .
C60 C55 P4 118.0(5) . .
C56 C55 P4 122.6(5) . .
C57 C56 C55 118.6(8) . .
C57 C56 H56 120.7 . .
C55 C56 H56 120.7 . .
C58 C57 C56 121.3(8) . .
C58 C57 H57 119.3 . .
C56 C57 H57 119.3 . .
C57 C58 C59 120.1(8) . .
C57 C58 H58 119.9 . .
C59 C58 H58 119.9 . .
C58 C59 C60 120.3(8) . .
C58 C59 H59 119.8 . .
C60 C59 H59 119.8 . .
C59 C60 C55 120.2(8) . .
C59 C60 H60 119.9 . .
C55 C60 H60 119.9 . .
C66 C61 C62 119.0(7) . .
C66 C61 P4 122.4(6) . .
C62 C61 P4 118.4(5) . .
C63 C62 C61 119.6(8) . .
C63 C62 H62 120.2 . .
C61 C62 H62 120.2 . .
C64 C63 C62 120.6(9) . .
C64 C63 H63 119.7 . .
C62 C63 H63 119.7 . .
C63 C64 C65 120.0(8) . .
C63 C64 H64 120.0 . .
C65 C64 H64 120.0 . .
C64 C65 C66 120.7(9) . .
C64 C65 H65 119.6 . .
C66 C65 H65 119.6 . .
C61 C66 C65 120.0(9) . .
C61 C66 H66 120.0 . .
C65 C66 H66 120.0 . .
C72 C67 C68 120.8(6) . .
C72 C67 P4 117.3(5) . .
C68 C67 P4 121.9(5) . .
C67 C68 C69 119.1(7) . .
C67 C68 H68 120.4 . .
C69 C68 H68 120.4 . .
C68 C69 C70 119.5(7) . .
C68 C69 H69 120.3 . .
C70 C69 H69 120.3 . .
C71 C70 C69 120.9(7) . .
C71 C70 H70 119.5 . .
C69 C70 H70 119.5 . .
C70 C71 C72 120.1(7) . .
C70 C71 H71 119.9 . .
C72 C71 H71 119.9 . .
C67 C72 C71 119.5(6) . .
C67 C72 H72 120.3 . .
C71 C72 H72 120.3 . .
P4 O4 La1 171.8(3) . .
O4 P4 C55 111.4(3) . .
O4 P4 C61 110.4(3) . .
C55 P4 C61 106.3(3) . .
O4 P4 C67 109.1(3) . .
C55 P4 C67 109.5(3) . .
C61 P4 C67 110.1(3) . .
C102 C101 H10A 109.5 . .
C102 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C102 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
O101 C102 C101 93.8(16) . .
O101 C102 H10D 113.0 . .
C101 C102 H10D 113.0 . .
O101 C102 H10E 113.0 . .
C101 C102 H10E 113.0 . .
H10D C102 H10E 110.4 . .
C102 O101 H101 109.5 . .
C112 C111 H11A 109.5 . .
C112 C111 H11B 109.5 . .
H11A C111 H11B 109.5 . .
C112 C111 H11C 109.5 . .
H11A C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
O111 C112 C111 101.0(16) . .
O111 C112 H11D 111.6 . .
C111 C112 H11D 111.6 . .
O111 C112 H11E 111.6 . .
C111 C112 H11E 111.6 . .
H11D C112 H11E 109.4 . .
C112 O111 H111 109.5 . .
C202 C201 H20A 109.5 . .
C202 C201 H20B 109.5 . .
H20A C201 H20B 109.5 . .
C202 C201 H20C 109.5 . .
H20A C201 H20C 109.5 . .
H20B C201 H20C 109.5 . .
O201 C202 C201 95.0(14) . .
O201 C202 H20D 112.7 . .
C201 C202 H20D 112.7 . .
O201 C202 H20E 112.7 . .
C201 C202 H20E 112.7 . .
H20D C202 H20E 110.2 . .
C202 O201 H201 109.5 . .
C212 C211 H21A 109.5 . .
C212 C211 H21B 109.5 . .
H21A C211 H21B 109.5 . .
C212 C211 H21C 109.5 . .
H21A C211 H21C 109.5 . .
H21B C211 H21C 109.5 . .
O211 C212 C211 104.1(15) . .
O211 C212 H21D 110.9 . .
C211 C212 H21D 110.9 . .
O211 C212 H21E 110.9 . .
C211 C212 H21E 110.9 . .
H21D C212 H21E 109.0 . .
C212 O211 H211 109.5 . .
C302 C301 H30A 109.5 . .
C302 C301 H30B 109.5 . .
H30A C301 H30B 109.5 . .
C302 C301 H30C 109.5 . .
H30A C301 H30C 109.5 . .
H30B C301 H30C 109.5 . .
O301 C302 C301 97.9(14) . .
O301 C302 H30D 112.2 . .
C301 C302 H30D 112.2 . .
O301 C302 H30E 112.2 . .
C301 C302 H30E 112.2 . .
H30D C302 H30E 109.8 . .
C302 O301 H301 109.5 . .
C312 C311 H31A 109.5 . .
C312 C311 H31B 109.5 . .
H31A C311 H31B 109.5 . .
C312 C311 H31C 109.5 . .
H31A C311 H31C 109.5 . .
H31B C311 H31C 109.5 . .
O311 C312 C311 101(2) . .
O311 C312 H31D 111.5 . .
C311 C312 H31D 111.5 . .
O311 C312 H31E 111.5 . .
C311 C312 H31E 111.5 . .
H31D C312 H31E 109.3 . .
C312 O311 H311 109.5 . .
C402 C401 H40A 109.5 . .
C402 C401 H40B 109.5 . .
H40A C401 H40B 109.5 . .
C402 C401 H40C 109.5 . .
H40A C401 H40C 109.5 . .
H40B C401 H40C 109.5 . .
O401 C402 C401 110.6(17) . .
O401 C402 H40D 109.5 . .
C401 C402 H40D 109.5 . .
O401 C402 H40E 109.5 . .
C401 C402 H40E 109.5 . .
H40D C402 H40E 108.1 . .
C402 O401 H401 109.5 . .
C502 C501 H50A 109.5 . .
C502 C501 H50B 109.5 . .
H50A C501 H50B 109.5 . .
C502 C501 H50C 109.5 . .
H50A C501 H50C 109.5 . .
H50B C501 H50C 109.5 . .
O501 C502 C501 88.4(11) . .
O501 C502 H50D 113.9 . .
C501 C502 H50D 113.9 . .
O501 C502 H50E 113.9 . .
C501 C502 H50E 113.9 . .
H50D C502 H50E 111.1 . .
C502 O501 H501 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 La1 2.9283(7) .
Br2 La1 2.9265(8) .
La1 O3 2.376(4) .
La1 O1 2.379(4) .
La1 O4 2.380(4) .
La1 O2 2.382(4) .
C1 C6 1.379(9) .
C1 C2 1.394(9) .
C1 P1 1.800(7) .
C2 C3 1.394(10) .
C2 H2 0.9500 .
C3 C4 1.381(10) .
C3 H3 0.9500 .
C4 C5 1.374(11) .
C4 H4 0.9500 .
C5 C6 1.397(10) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.381(9) .
C7 C12 1.390(9) .
C7 P1 1.803(6) .
C8 C9 1.380(9) .
C8 H8 0.9500 .
C9 C10 1.380(10) .
C9 H9 0.9500 .
C10 C11 1.355(10) .
C10 H10 0.9500 .
C11 C12 1.399(10) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.404(10) .
C13 C18 1.404(10) .
C13 P1 1.797(7) .
C14 C15 1.383(11) .
C14 H14 0.9500 .
C15 C16 1.398(13) .
C15 H15 0.9500 .
C16 C17 1.388(13) .
C16 H16 0.9500 .
C17 C18 1.369(11) .
C17 H17 0.9500 .
C18 H18 0.9500 .
O1 P1 1.511(4) .
C19 C20 1.386(10) .
C19 C24 1.394(9) .
C19 P2 1.801(7) .
C20 C21 1.379(11) .
C20 H20 0.9500 .
C21 C22 1.374(12) .
C21 H21 0.9500 .
C22 C23 1.389(12) .
C22 H22 0.9500 .
C23 C24 1.388(11) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.375(9) .
C25 C26 1.394(11) .
C25 P2 1.804(7) .
C26 C27 1.390(13) .
C26 H26 0.9500 .
C27 C28 1.382(13) .
C27 H27 0.9500 .
C28 C29 1.370(12) .
C28 H28 0.9500 .
C29 C30 1.378(11) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.390(9) .
C31 C36 1.401(10) .
C31 P2 1.803(6) .
C32 C33 1.400(10) .
C32 H32 0.9500 .
C33 C34 1.373(11) .
C33 H33 0.9500 .
C34 C35 1.384(11) .
C34 H34 0.9500 .
C35 C36 1.384(10) .
C35 H35 0.9500 .
C36 H36 0.9500 .
O2 P2 1.512(4) .
C37 C38 1.401(9) .
C37 C42 1.399(10) .
C37 P3 1.792(7) .
C38 C39 1.398(13) .
C38 H38 0.9500 .
C39 C40 1.379(14) .
C39 H39 0.9500 .
C40 C41 1.389(14) .
C40 H40 0.9500 .
C41 C42 1.388(11) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C48 1.397(10) .
C43 C44 1.401(9) .
C43 P3 1.791(6) .
C44 C45 1.403(9) .
C44 H44 0.9500 .
C45 C46 1.367(11) .
C45 H45 0.9500 .
C46 C47 1.386(11) .
C46 H46 0.9500 .
C47 C48 1.388(10) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.396(9) .
C49 C54 1.400(9) .
C49 P3 1.788(7) .
C50 C51 1.378(10) .
C50 H50 0.9500 .
C51 C52 1.388(11) .
C51 H51 0.9500 .
C52 C53 1.395(12) .
C52 H52 0.9500 .
C53 C54 1.389(11) .
C53 H53 0.9500 .
C54 H54 0.9500 .
O3 P3 1.513(4) .
C55 C60 1.391(10) .
C55 C56 1.401(10) .
C55 P4 1.794(6) .
C56 C57 1.392(11) .
C56 H56 0.9500 .
C57 C58 1.363(13) .
C57 H57 0.9500 .
C58 C59 1.368(13) .
C58 H58 0.9500 .
C59 C60 1.381(10) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C66 1.391(10) .
C61 C62 1.413(10) .
C61 P4 1.798(7) .
C62 C63 1.391(11) .
C62 H62 0.9500 .
C63 C64 1.373(14) .
C63 H63 0.9500 .
C64 C65 1.380(15) .
C64 H64 0.9500 .
C65 C66 1.389(12) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C72 1.378(9) .
C67 C68 1.394(9) .
C67 P4 1.807(6) .
C68 C69 1.398(11) .
C68 H68 0.9500 .
C69 C70 1.399(12) .
C69 H69 0.9500 .
C70 C71 1.356(10) .
C70 H70 0.9500 .
C71 C72 1.406(9) .
C71 H71 0.9500 .
C72 H72 0.9500 .
O4 P4 1.505(4) .
C101 C102 1.542(15) .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C102 O101 1.371(16) .
C102 H10D 0.9900 .
C102 H10E 0.9900 .
O101 H101 0.8400 .
C111 C112 1.530(16) .
C111 H11A 0.9800 .
C111 H11B 0.9800 .
C111 H11C 0.9800 .
C112 O111 1.368(15) .
C112 H11D 0.9900 .
C112 H11E 0.9900 .
O111 H111 0.8400 .
C201 C202 1.541(18) .
C201 H20A 0.9800 .
C201 H20B 0.9800 .
C201 H20C 0.9800 .
C202 O201 1.350(17) .
C202 H20D 0.9900 .
C202 H20E 0.9900 .
O201 H201 0.8400 .
C211 C212 1.534(16) .
C211 H21A 0.9800 .
C211 H21B 0.9800 .
C211 H21C 0.9800 .
C212 O211 1.378(14) .
C212 H21D 0.9900 .
C212 H21E 0.9900 .
O211 H211 0.8400 .
C301 C302 1.555(14) .
C301 H30A 0.9800 .
C301 H30B 0.9800 .
C301 H30C 0.9800 .
C302 O301 1.325(13) .
C302 H30D 0.9900 .
C302 H30E 0.9900 .
O301 H301 0.8400 .
C311 C312 1.530(19) .
C311 H31A 0.9800 .
C311 H31B 0.9800 .
C311 H31C 0.9800 .
C312 O311 1.349(18) .
C312 H31D 0.9900 .
C312 H31E 0.9900 .
O311 H311 0.8400 .
C401 C402 1.537(16) .
C401 H40A 0.9800 .
C401 H40B 0.9800 .
C401 H40C 0.9800 .
C402 O401 1.367(16) .
C402 H40D 0.9900 .
C402 H40E 0.9900 .
O401 H401 0.8400 .
C501 C502 1.512(15) .
C501 H50A 0.9800 .
C501 H50B 0.9800 .
C501 H50C 0.9800 .
C502 O501 1.303(12) .
C502 H50D 0.9900 .
C502 H50E 0.9900 .
O501 H501 0.8400 .
