#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:40:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178528 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/33/4063332.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_4063332
loop_
_publ_author_name
'Xianghua Yu'
'Tobin J. Marks'
_publ_section_title
;
 Organophosphine Oxide/Sulfide-Substituted Lanthanide Binaphtholate
 Catalysts for Enantioselective Hydroamination/Cyclization
;
_journal_name_full               Organometallics
_journal_page_first              365
_journal_page_last               376
_journal_paper_doi               10.1021/om0607999
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C51 H48 O4 P2'
_chemical_formula_weight         786.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 98.317(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.114(3)
_cell_length_b                   18.939(3)
_cell_length_c                   25.987(5)
_cell_measurement_temperature    153(2)
_cell_volume                     7847(2)
_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'XPREP, Bruker (2000)'
_computing_molecular_graphics    'SHELXTL, Bruker (2000)'
_computing_publication_material  'SHELXTL, Bruker (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       multi-scan
_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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.1715
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23626
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         0.79
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.9905
_exptl_absorpt_correction_T_min  0.9842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SABABS, Bruker (2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         15603
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1719
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.519
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0385P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                6771
_reflns_number_total             15603
_reflns_threshold_expression     >2sigma(I)
_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      C2
_cod_database_code               4063332
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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
C1 C 0.4163(4) 0.4854(3) 0.2367(2) 0.0357(14) Uani 1 1 d .
C2 C 0.4578(3) 0.5321(3) 0.2070(2) 0.0345(14) Uani 1 1 d .
C3 C 0.4263(4) 0.5452(3) 0.1538(2) 0.0362(14) Uani 1 1 d .
C4 C 0.3523(4) 0.5125(3) 0.1317(2) 0.0394(15) Uani 1 1 d .
H4 H 0.3310 0.5214 0.0971 0.047 Uiso 1 1 calc R
C5 C 0.3094(4) 0.4666(3) 0.1605(2) 0.0419(15) Uani 1 1 d .
C6 C 0.2326(4) 0.4332(3) 0.1382(2) 0.0539(18) Uani 1 1 d .
H6 H 0.2091 0.4433 0.1042 0.065 Uiso 1 1 calc R
C7 C 0.1941(5) 0.3867(4) 0.1670(3) 0.075(2) Uani 1 1 d .
H7 H 0.1452 0.3643 0.1519 0.090 Uiso 1 1 calc R
C8 C 0.2268(5) 0.3716(4) 0.2193(3) 0.076(2) Uani 1 1 d .
H8 H 0.1994 0.3398 0.2383 0.091 Uiso 1 1 calc R
C9 C 0.2993(4) 0.4041(4) 0.2419(2) 0.0576(18) Uani 1 1 d .
H9 H 0.3202 0.3946 0.2765 0.069 Uiso 1 1 calc R
C10 C 0.3427(4) 0.4518(3) 0.2133(2) 0.0376(15) Uani 1 1 d .
C11 C 0.4541(3) 0.4732(3) 0.2927(2) 0.0346(14) Uani 1 1 d .
C12 C 0.5244(3) 0.4329(3) 0.3044(2) 0.0331(14) Uani 1 1 d .
C13 C 0.5608(3) 0.4218(3) 0.3565(2) 0.0323(14) Uani 1 1 d .
C14 C 0.5245(3) 0.4497(3) 0.3959(2) 0.0287(13) Uani 1 1 d .
H14 H 0.5485 0.4410 0.4300 0.034 Uiso 1 1 calc R
C15 C 0.4521(3) 0.4912(3) 0.38678(19) 0.0290(13) Uani 1 1 d .
C16 C 0.4136(3) 0.5202(3) 0.4266(2) 0.0355(14) Uani 1 1 d .
H16 H 0.4372 0.5120 0.4609 0.043 Uiso 1 1 calc R
C17 C 0.3420(4) 0.5605(3) 0.4171(2) 0.0424(16) Uani 1 1 d .
H17 H 0.3182 0.5806 0.4442 0.051 Uiso 1 1 calc R
C18 C 0.3060(4) 0.5704(3) 0.3648(2) 0.0447(16) Uani 1 1 d .
H18 H 0.2571 0.5969 0.3575 0.054 Uiso 1 1 calc R
C19 C 0.3406(4) 0.5424(3) 0.3253(2) 0.0436(16) Uani 1 1 d .
H19 H 0.3149 0.5499 0.2913 0.052 Uiso 1 1 calc R
C20 C 0.4140(3) 0.5024(3) 0.3339(2) 0.0327(14) Uani 1 1 d .
C21 C 0.4761(4) 0.5890(3) 0.1212(2) 0.0488(18) Uani 1 1 d .
H21A H 0.4524 0.5833 0.0850 0.059 Uiso 1 1 calc R
H21B H 0.5331 0.5711 0.1253 0.059 Uiso 1 1 calc R
C22 C 0.3758(4) 0.7173(3) 0.1191(2) 0.0512(17) Uani 1 1 d .
C23 C 0.3261(4) 0.6983(4) 0.0736(3) 0.068(2) Uani 1 1 d .
H23 H 0.3467 0.6663 0.0514 0.081 Uiso 1 1 calc R
C24 C 0.2460(5) 0.7258(4) 0.0601(3) 0.074(2) Uani 1 1 d .
H24 H 0.2116 0.7107 0.0303 0.089 Uiso 1 1 calc R
C25 C 0.2191(5) 0.7760(4) 0.0921(4) 0.079(2) Uani 1 1 d .
H25 H 0.1671 0.7972 0.0825 0.095 Uiso 1 1 calc R
C26 C 0.2662(6) 0.7955(4) 0.1372(3) 0.085(3) Uani 1 1 d .
H26 H 0.2458 0.8283 0.1588 0.101 Uiso 1 1 calc R
C27 C 0.3450(5) 0.7662(4) 0.1508(3) 0.079(2) Uani 1 1 d .
H27 H 0.3776 0.7798 0.1817 0.095 Uiso 1 1 calc R
C28 C 0.5459(4) 0.7238(4) 0.0962(2) 0.0557(17) Uani 1 1 d .
C29 C 0.6252(4) 0.6936(4) 0.0925(3) 0.078(2) Uani 1 1 d .
H29 H 0.6394 0.6504 0.1084 0.094 Uiso 1 1 calc R
C30 C 0.6819(5) 0.7271(5) 0.0658(3) 0.089(3) Uani 1 1 d .
H30 H 0.7324 0.7053 0.0621 0.107 Uiso 1 1 calc R
C31 C 0.6640(5) 0.7923(5) 0.0446(3) 0.072(2) Uani 1 1 d .
H31 H 0.7039 0.8163 0.0288 0.087 Uiso 1 1 calc R
C32 C 0.5866(5) 0.8228(4) 0.0466(3) 0.068(2) Uani 1 1 d .
H32 H 0.5734 0.8664 0.0310 0.082 Uiso 1 1 calc R
C33 C 0.5277(5) 0.7875(4) 0.0725(2) 0.064(2) Uani 1 1 d .
H33 H 0.4755 0.8079 0.0734 0.077 Uiso 1 1 calc R
C34 C 0.6393(3) 0.3755(3) 0.3684(2) 0.0311(13) Uani 1 1 d .
H34A H 0.6276 0.3299 0.3520 0.037 Uiso 1 1 calc R
H34B H 0.6506 0.3678 0.4057 0.037 Uiso 1 1 calc R
C35 C 0.8080(3) 0.3412(3) 0.3569(2) 0.0396(15) Uani 1 1 d .
C36 C 0.8472(4) 0.3213(4) 0.3159(3) 0.067(2) Uani 1 1 d .
H36 H 0.8345 0.3449 0.2843 0.080 Uiso 1 1 calc R
C37 C 0.9053(4) 0.2670(4) 0.3200(3) 0.082(2) Uani 1 1 d .
H37 H 0.9318 0.2543 0.2919 0.099 Uiso 1 1 calc R
C38 C 0.9230(4) 0.2324(4) 0.3668(3) 0.070(2) Uani 1 1 d .
H38 H 0.9611 0.1952 0.3701 0.084 Uiso 1 1 calc R
C39 C 0.8854(4) 0.2517(4) 0.4083(3) 0.070(2) Uani 1 1 d .
H39 H 0.8982 0.2282 0.4399 0.084 Uiso 1 1 calc R
C40 C 0.8284(4) 0.3061(3) 0.4031(3) 0.0546(18) Uani 1 1 d .
H40 H 0.8031 0.3194 0.4316 0.066 Uiso 1 1 calc R
C41 C 0.7684(3) 0.4818(3) 0.3893(2) 0.0448(16) Uani 1 1 d .
C42 C 0.7915(4) 0.5469(4) 0.3678(3) 0.075(2) Uani 1 1 d .
H42 H 0.7827 0.5533 0.3319 0.089 Uiso 1 1 calc R
C43 C 0.8275(6) 0.6013(6) 0.4003(5) 0.108(4) Uani 1 1 d .
H43 H 0.8433 0.6434 0.3860 0.129 Uiso 1 1 calc R
C44 C 0.8388(7) 0.5927(6) 0.4501(6) 0.125(5) Uani 1 1 d .
H44 H 0.8642 0.6290 0.4708 0.149 Uiso 1 1 calc R
C45 C 0.8153(5) 0.5324(5) 0.4744(4) 0.096(3) Uani 1 1 d .
H45 H 0.8233 0.5290 0.5104 0.115 Uiso 1 1 calc R
C46 C 0.7799(4) 0.4779(4) 0.4441(3) 0.067(2) Uani 1 1 d .
H46 H 0.7631 0.4374 0.4601 0.080 Uiso 1 1 calc R
C47 C 0.4805(3) 0.2925(3) 0.47262(18) 0.0276(13) Uani 1 1 d .
C48 C 0.4056(3) 0.3280(3) 0.45718(19) 0.0280(13) Uani 1 1 d .
C49 C 0.3623(3) 0.3244(3) 0.4052(2) 0.0271(13) Uani 1 1 d .
C50 C 0.3976(3) 0.2840(3) 0.3698(2) 0.0358(15) Uani 1 1 d .
H50 H 0.3689 0.2799 0.3362 0.043 Uiso 1 1 calc R
C51 C 0.4739(3) 0.2490(3) 0.3819(2) 0.0322(14) Uani 1 1 d .
C52 C 0.5100(4) 0.2093(3) 0.3447(2) 0.0401(15) Uani 1 1 d .
H52 H 0.4819 0.2051 0.3110 0.048 Uiso 1 1 calc R
C53 C 0.5851(4) 0.1774(3) 0.3578(2) 0.0469(16) Uani 1 1 d .
H53 H 0.6074 0.1501 0.3334 0.056 Uiso 1 1 calc R
C54 C 0.6298(4) 0.1852(3) 0.4085(2) 0.0519(17) Uani 1 1 d .
H54 H 0.6829 0.1653 0.4162 0.062 Uiso 1 1 calc R
C55 C 0.5967(3) 0.2211(3) 0.4461(2) 0.0387(15) Uani 1 1 d .
H55 H 0.6258 0.2234 0.4797 0.046 Uiso 1 1 calc R
C56 C 0.5173(3) 0.2552(3) 0.4339(2) 0.0339(14) Uani 1 1 d .
C57 C 0.2830(3) 0.3648(3) 0.3888(2) 0.0390(15) Uani 1 1 d .
H57A H 0.2689 0.3607 0.3513 0.047 Uiso 1 1 calc R
H57B H 0.2941 0.4143 0.3966 0.047 Uiso 1 1 calc R
C58 C 0.1133(4) 0.4046(4) 0.3920(3) 0.0519(17) Uani 1 1 d .
C59 C 0.0569(5) 0.4221(5) 0.4188(4) 0.110(3) Uani 1 1 d .
H59 H 0.0572 0.4000 0.4508 0.132 Uiso 1 1 calc R
C60 C -0.0083(6) 0.4741(5) 0.4034(4) 0.105(3) Uani 1 1 d .
H60 H -0.0502 0.4856 0.4231 0.126 Uiso 1 1 calc R
C61 C -0.0013(6) 0.5016(5) 0.3602(5) 0.131(4) Uani 1 1 d .
H61 H -0.0392 0.5380 0.3509 0.157 Uiso 1 1 calc R
C62 C 0.0529(6) 0.4881(5) 0.3229(5) 0.140(4) Uani 1 1 d .
H62 H 0.0500 0.5099 0.2906 0.168 Uiso 1 1 calc R
C63 C 0.1123(6) 0.4357(5) 0.3431(4) 0.111(3) Uani 1 1 d .
H63 H 0.1523 0.4215 0.3227 0.133 Uiso 1 1 calc R
C64 C 0.1599(3) 0.2539(3) 0.3934(2) 0.0385(15) Uani 1 1 d .
C65 C 0.1497(4) 0.1999(4) 0.4279(2) 0.0538(18) Uani 1 1 d .
H65 H 0.1616 0.2077 0.4636 0.065 Uiso 1 1 calc R
C66 C 0.1208(4) 0.1321(4) 0.4085(3) 0.0602(19) Uani 1 1 d .
H66 H 0.1146 0.0952 0.4313 0.072 Uiso 1 1 calc R
C67 C 0.1024(4) 0.1227(3) 0.3560(3) 0.0574(19) Uani 1 1 d .
H67 H 0.0822 0.0792 0.3432 0.069 Uiso 1 1 calc R
C68 C 0.1127(4) 0.1755(4) 0.3218(2) 0.0542(17) Uani 1 1 d .
H68 H 0.1012 0.1675 0.2861 0.065 Uiso 1 1 calc R
C69 C 0.1410(4) 0.2421(3) 0.3410(2) 0.0460(16) Uani 1 1 d .
H69 H 0.1469 0.2785 0.3178 0.055 Uiso 1 1 calc R
C70 C 0.5107(4) 0.3920(3) 0.02828(19) 0.0410(15) Uani 1 1 d .
C71 C 0.4668(4) 0.3526(3) 0.0592(2) 0.0466(17) Uani 1 1 d .
C72 C 0.4866(4) 0.3513(3) 0.1141(2) 0.0395(15) Uani 1 1 d .
C73 C 0.5514(4) 0.3924(3) 0.1370(2) 0.0455(17) Uani 1 1 d .
H73 H 0.5638 0.3930 0.1730 0.055 Uiso 1 1 calc R
C74 C 0.6000(4) 0.4338(3) 0.1077(2) 0.0447(16) Uani 1 1 d .
C75 C 0.6675(5) 0.4764(4) 0.1311(2) 0.065(2) Uani 1 1 d .
H75 H 0.6814 0.4772 0.1671 0.078 Uiso 1 1 calc R
C76 C 0.7114(5) 0.5158(4) 0.1014(3) 0.073(2) Uani 1 1 d .
H76 H 0.7550 0.5441 0.1171 0.088 Uiso 1 1 calc R
C77 C 0.6922(5) 0.5147(4) 0.0476(3) 0.070(2) Uani 1 1 d .
H77 H 0.7241 0.5415 0.0278 0.084 Uiso 1 1 calc R
C78 C 0.6287(4) 0.4756(4) 0.0238(2) 0.061(2) Uani 1 1 d .
H78 H 0.6166 0.4759 -0.0123 0.073 Uiso 1 1 calc R
C79 C 0.5801(4) 0.4340(3) 0.0530(2) 0.0463(16) Uani 1 1 d .
C80 C 0.4323(4) 0.3102(3) 0.1469(2) 0.0557(18) Uani 1 1 d .
H80A H 0.3738 0.3206 0.1348 0.067 Uiso 1 1 calc R
H80B H 0.4447 0.3260 0.1827 0.067 Uiso 1 1 calc R
C81 C 0.5510(4) 0.1980(3) 0.1731(2) 0.0540(18) Uani 1 1 d .
C82 C 0.5973(6) 0.1457(4) 0.1511(3) 0.092(3) Uani 1 1 d .
H82 H 0.5735 0.1217 0.1214 0.110 Uiso 1 1 calc R
C83 C 0.6779(8) 0.1301(6) 0.1737(5) 0.124(5) Uani 1 1 d .
H83 H 0.7079 0.0959 0.1585 0.149 Uiso 1 1 calc R
C84 C 0.7148(7) 0.1633(7) 0.2177(5) 0.127(5) Uani 1 1 d .
H84 H 0.7688 0.1507 0.2327 0.153 Uiso 1 1 calc R
C85 C 0.6717(5) 0.2162(5) 0.2403(3) 0.086(3) Uani 1 1 d .
H85 H 0.6971 0.2400 0.2697 0.103 Uiso 1 1 calc R
C86 C 0.5891(4) 0.2330(4) 0.2179(3) 0.064(2) Uani 1 1 d .
H86 H 0.5596 0.2676 0.2330 0.076 Uiso 1 1 calc R
C87 C 0.3799(4) 0.1774(4) 0.1848(2) 0.0551(18) Uani 1 1 d .
C88 C 0.3961(5) 0.1120(5) 0.2050(3) 0.076(2) Uani 1 1 d .
H88 H 0.4480 0.0916 0.2032 0.091 Uiso 1 1 calc R
C89 C 0.3363(5) 0.0739(5) 0.2288(3) 0.085(3) Uani 1 1 d .
H89 H 0.3480 0.0283 0.2410 0.102 Uiso 1 1 calc R
C90 C 0.2620(5) 0.1045(5) 0.2336(3) 0.082(3) Uani 1 1 d .
H90 H 0.2232 0.0804 0.2502 0.099 Uiso 1 1 calc R
C91 C 0.2441(5) 0.1688(5) 0.2147(3) 0.091(3) Uani 1 1 d .
H91 H 0.1927 0.1894 0.2179 0.110 Uiso 1 1 calc R
C92 C 0.3028(5) 0.2053(5) 0.1900(3) 0.093(3) Uani 1 1 d .
H92 H 0.2892 0.2501 0.1767 0.112 Uiso 1 1 calc R
C93 C 0.5000 0.0993(10) 0.0000 0.201(9) Uani 1 2 d S
C200 C 0.6149(8) 0.0419(6) 0.0241(5) 0.092(4) Uani 1 1 d .
O1 O 0.5295(3) 0.5628(2) 0.22992(15) 0.0510(11) Uani 1 1 d .
H1 H 0.5339 0.6021 0.2175 0.077 Uiso 1 1 calc R
O2 O 0.5584(2) 0.4029(2) 0.26450(13) 0.0446(10) Uani 1 1 d .
H2 H 0.6096 0.4062 0.2703 0.067 Uiso 1 1 calc R
O3 O 0.5121(3) 0.6918(2) 0.19318(13) 0.0572(12) Uani 1 1 d .
O4 O 0.7167(2) 0.4338(2) 0.29188(14) 0.0534(11) Uani 1 1 d .
O5 O 0.3733(2) 0.3672(2) 0.49315(14) 0.0391(10) Uani 1 1 d .
H5 H 0.3233 0.3582 0.4919 0.059 Uiso 1 1 calc R
O6 O 0.2120(2) 0.3393(2) 0.47487(15) 0.0678(14) Uani 1 1 d .
O7 O 0.4025(3) 0.3105(3) 0.03522(15) 0.0615(13) Uani 1 1 d .
H7A H 0.3648 0.3088 0.0532 0.092 Uiso 1 1 calc R
O8 O 0.4281(3) 0.1914(2) 0.08963(15) 0.0738(14) Uani 1 1 d .
P1 P 0.47942(11) 0.68189(9) 0.13663(6) 0.0501(5) Uani 1 1 d .
P2 P 0.73183(9) 0.41103(9) 0.34737(6) 0.0429(4) Uani 1 1 d .
P3 P 0.19347(10) 0.33941(9) 0.41732(7) 0.0509(5) Uani 1 1 d .
P4 P 0.44790(11) 0.21649(10) 0.14473(7) 0.0539(5) Uani 1 1 d .
C202 C 0.473(2) 1.024(2) 0.0450(12) 0.51(2) Uiso 1 1 d .
C203 C 0.4428(9) 0.9742(8) 0.0813(7) 0.187(6) Uiso 1 1 d .
C301 C 0.4473(19) 0.9299(17) 0.1718(13) 0.414(16) Uiso 1 1 d .
C302 C 0.5010(16) 0.9194(14) 0.2181(10) 0.361(13) Uiso 1 1 d .
C300 C 0.4670(11) 0.9672(10) 0.1204(8) 0.237(8) Uiso 1 1 d .
C303 C 0.5766(7) 0.0421(8) 0.0224(6) 0.079(4) Uiso 1 1 d .
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'
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
C10 C1 C2 119.1(5) . .
C10 C1 C11 123.0(5) . .
C2 C1 C11 117.9(5) . .
O1 C2 C1 118.2(5) . .
O1 C2 C3 121.0(5) . .
C1 C2 C3 120.9(5) . .
C4 C3 C2 119.1(5) . .
C4 C3 C21 120.6(5) . .
C2 C3 C21 120.1(5) . .
C3 C4 C5 121.2(5) . .
C4 C5 C10 119.5(5) . .
C4 C5 C6 121.5(6) . .
C10 C5 C6 118.9(6) . .
C7 C6 C5 119.8(6) . .
C6 C7 C8 121.5(6) . .
C9 C8 C7 119.8(7) . .
C8 C9 C10 120.9(6) . .
C1 C10 C9 120.7(5) . .
C1 C10 C5 120.3(5) . .
C9 C10 C5 119.0(5) . .
C12 C11 C20 119.8(5) . .
C12 C11 C1 120.4(5) . .
C20 C11 C1 119.7(5) . .
O2 C12 C11 118.3(5) . .
O2 C12 C13 120.7(5) . .
C11 C12 C13 120.9(5) . .
C14 C13 C12 120.1(5) . .
C14 C13 C34 120.2(5) . .
C12 C13 C34 119.7(5) . .
C13 C14 C15 122.1(5) . .
C14 C15 C16 123.1(5) . .
C14 C15 C20 118.4(5) . .
C16 C15 C20 118.4(5) . .
C17 C16 C15 122.5(5) . .
C16 C17 C18 117.6(5) . .
C19 C18 C17 121.7(5) . .
C18 C19 C20 121.7(6) . .
C19 C20 C15 118.0(5) . .
C19 C20 C11 123.4(5) . .
C15 C20 C11 118.6(5) . .
C3 C21 P1 114.5(4) . .
C27 C22 C23 118.2(6) . .
C27 C22 P1 120.1(6) . .
C23 C22 P1 121.6(5) . .
C22 C23 C24 121.5(7) . .
C25 C24 C23 118.0(7) . .
C26 C25 C24 121.9(8) . .
C25 C26 C27 119.4(8) . .
C22 C27 C26 120.9(8) . .
C29 C28 C33 117.5(6) . .
C29 C28 P1 118.9(5) . .
C33 C28 P1 123.3(6) . .
C28 C29 C30 121.2(7) . .
C31 C30 C29 120.2(8) . .
C30 C31 C32 120.1(7) . .
C31 C32 C33 119.6(7) . .
C32 C33 C28 121.3(7) . .
C13 C34 P2 114.9(3) . .
C40 C35 C36 118.1(6) . .
C40 C35 P2 123.4(4) . .
C36 C35 P2 118.5(5) . .
C35 C36 C37 121.8(7) . .
C38 C37 C36 118.3(6) . .
C39 C38 C37 120.9(6) . .
C38 C39 C40 119.5(6) . .
C35 C40 C39 121.4(6) . .
C42 C41 C46 116.1(6) . .
C42 C41 P2 119.6(6) . .
C46 C41 P2 124.3(5) . .
C41 C42 C43 120.5(8) . .
C44 C43 C42 119.8(11) . .
C43 C44 C45 123.6(13) . .
C46 C45 C44 118.6(9) . .
C45 C46 C41 121.4(7) . .
C48 C47 C56 117.9(5) . .
C48 C47 C47 120.8(5) . 2_656
C56 C47 C47 121.3(5) . 2_656
O5 C48 C47 118.0(5) . .
O5 C48 C49 119.6(5) . .
C47 C48 C49 122.3(5) . .
C50 C49 C48 117.6(5) . .
C50 C49 C57 120.8(5) . .
C48 C49 C57 121.6(5) . .
C49 C50 C51 123.4(5) . .
C50 C51 C52 122.5(5) . .
C50 C51 C56 117.8(5) . .
C52 C51 C56 119.7(5) . .
C53 C52 C51 120.5(5) . .
C52 C53 C54 120.3(6) . .
C55 C54 C53 121.4(6) . .
C54 C55 C56 119.8(5) . .
C47 C56 C55 121.1(5) . .
C47 C56 C51 120.7(5) . .
C55 C56 C51 118.2(5) . .
C49 C57 P3 116.9(4) . .
C59 C58 C63 118.3(8) . .
C59 C58 P3 120.2(7) . .
C63 C58 P3 121.5(6) . .
C58 C59 C60 125.0(9) . .
C61 C60 C59 111.9(10) . .
C60 C61 C62 132.8(11) . .
C61 C62 C63 108.8(10) . .
C62 C63 C58 123.1(9) . .
C69 C64 C65 119.6(6) . .
C69 C64 P3 120.3(5) . .
C65 C64 P3 120.1(5) . .
C66 C65 C64 119.8(6) . .
C67 C66 C65 118.7(6) . .
C66 C67 C68 121.8(6) . .
C69 C68 C67 119.3(6) . .
C68 C69 C64 120.8(6) . .
C71 C70 C79 118.1(5) . .
C71 C70 C70 121.6(6) . 2_655
C79 C70 C70 120.2(6) . 2_655
O7 C71 C70 117.9(5) . .
O7 C71 C72 119.3(5) . .
C70 C71 C72 122.8(6) . .
C73 C72 C71 118.3(6) . .
C73 C72 C80 120.9(5) . .
C71 C72 C80 120.6(5) . .
C72 C73 C74 122.2(6) . .
C73 C74 C79 118.9(6) . .
C73 C74 C75 122.6(6) . .
C79 C74 C75 118.5(6) . .
C76 C75 C74 120.3(6) . .
C75 C76 C77 120.7(7) . .
C76 C77 C78 121.1(7) . .
C77 C78 C79 120.5(6) . .
C78 C79 C74 118.8(6) . .
C78 C79 C70 121.5(5) . .
C74 C79 C70 119.7(6) . .
C72 C80 P4 113.2(4) . .
C82 C81 C86 118.4(7) . .
C82 C81 P4 119.7(6) . .
C86 C81 P4 121.9(5) . .
C83 C82 C81 120.0(9) . .
C82 C83 C84 122.0(11) . .
C83 C84 C85 119.9(11) . .
C84 C85 C86 119.1(9) . .
C85 C86 C81 120.6(8) . .
C88 C87 C92 115.9(7) . .
C88 C87 P4 120.5(6) . .
C92 C87 P4 122.7(6) . .
C87 C88 C89 122.1(7) . .
C90 C89 C88 119.3(8) . .
C91 C90 C89 120.4(8) . .
C90 C91 C92 119.8(8) . .
C87 C92 C91 122.4(8) . .
C303 C93 C303 99.7(14) 2_655 .
C303 C93 C200 11.5(6) 2_655 2_655
C303 C93 C200 109.4(10) . 2_655
O3 P1 C21 109.6(2) . .
O3 P1 C22 112.5(3) . .
C21 P1 C22 108.2(3) . .
O3 P1 C28 111.4(3) . .
C21 P1 C28 107.6(3) . .
C22 P1 C28 107.4(3) . .
O4 P2 C41 111.7(3) . .
O4 P2 C35 111.0(2) . .
C41 P2 C35 108.2(3) . .
O4 P2 C34 112.2(2) . .
C41 P2 C34 108.3(3) . .
C35 P2 C34 105.2(2) . .
O6 P3 C57 111.3(2) . .
O6 P3 C64 110.8(3) . .
C57 P3 C64 108.8(3) . .
O6 P3 C58 113.0(3) . .
C57 P3 C58 103.8(3) . .
C64 P3 C58 108.8(3) . .
O8 P4 C81 113.3(3) . .
O8 P4 C80 109.4(3) . .
C81 P4 C80 108.2(3) . .
O8 P4 C87 111.3(3) . .
C81 P4 C87 107.3(3) . .
C80 P4 C87 107.0(3) . .
C203 C202 C303 126(3) . 2_665
C202 C203 C300 126(3) . .
C300 C301 C302 128(3) . .
C301 C300 C203 142(3) . .
C200 C303 C93 135(3) . .
C200 C303 C202 111(3) . 2_645
C93 C303 C202 66.2(14) . 2_645
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C10 1.406(7) .
C1 C2 1.406(7) .
C1 C11 1.511(7) .
C2 O1 1.352(6) .
C2 C3 1.423(7) .
C3 C4 1.393(8) .
C3 C21 1.499(8) .
C4 C5 1.393(7) .
C5 C10 1.426(7) .
C5 C6 1.436(8) .
C6 C7 1.362(8) .
C7 C8 1.413(9) .
C8 C9 1.375(8) .
C9 C10 1.416(8) .
C11 C12 1.363(7) .
C11 C20 1.440(7) .
C12 O2 1.365(6) .
C12 C13 1.409(7) .
C13 C14 1.357(6) .
C13 C34 1.535(7) .
C14 C15 1.397(7) .
C15 C16 1.394(7) .
C15 C20 1.436(6) .
C16 C17 1.375(7) .
C17 C18 1.411(7) .
C18 C19 1.348(7) .
C19 C20 1.395(7) .
C21 P1 1.803(6) .
C22 C27 1.379(9) .
C22 C23 1.377(8) .
C22 P1 1.795(6) .
C23 C24 1.390(8) .
C24 C25 1.374(9) .
C25 C26 1.351(10) .
C26 C27 1.384(9) .
C28 C29 1.416(8) .
C28 C33 1.367(8) .
C28 P1 1.791(6) .
C29 C30 1.379(9) .
C30 C31 1.365(10) .
C31 C32 1.382(9) .
C32 C33 1.407(9) .
C34 P2 1.792(5) .
C35 C40 1.370(8) .
C35 C36 1.369(8) .
C35 P2 1.797(6) .
C36 C37 1.383(9) .
C37 C38 1.375(9) .
C38 C39 1.360(9) .
C39 C40 1.374(8) .
C41 C42 1.425(8) .
C41 C46 1.412(8) .
C41 P2 1.774(6) .
C42 C43 1.403(12) .
C43 C44 1.292(13) .
C44 C45 1.383(12) .
C45 C46 1.371(9) .
C47 C48 1.389(7) .
C47 C56 1.428(7) .
C47 C47 1.470(9) 2_656
C48 O5 1.355(5) .
C48 C49 1.430(7) .
C49 C50 1.380(7) .
C49 C57 1.498(7) .
C50 C51 1.392(7) .
C51 C52 1.414(7) .
C51 C56 1.434(7) .
C52 C53 1.350(7) .
C53 C54 1.414(7) .
C54 C55 1.362(7) .
C55 C56 1.427(7) .
C57 P3 1.781(5) .
C58 C59 1.267(9) .
C58 C63 1.400(10) .
C58 P3 1.838(7) .
C59 C60 1.453(11) .
C60 C61 1.257(12) .
C61 C62 1.418(12) .
C62 C63 1.426(10) .
C64 C69 1.372(7) .
C64 C65 1.384(8) .
C64 P3 1.790(6) .
C65 C66 1.432(9) .
C66 C67 1.366(8) .
C67 C68 1.364(8) .
C68 C69 1.408(8) .
C70 C71 1.367(7) .
C70 C79 1.445(8) .
C70 C70 1.460(10) 2_655
C71 O7 1.383(7) .
C71 C72 1.417(7) .
C72 C73 1.367(8) .
C72 C80 1.521(8) .
C73 C74 1.405(8) .
C74 C79 1.411(7) .
C74 C75 1.418(9) .
C75 C76 1.345(9) .
C76 C77 1.388(8) .
C77 C78 1.340(8) .
C78 C79 1.408(8) .
C80 P4 1.795(6) .
C81 C82 1.410(9) .
C81 C86 1.402(8) .
C81 P4 1.753(7) .
C82 C83 1.377(12) .
C83 C84 1.364(13) .
C84 C85 1.396(13) .
C85 C86 1.410(9) .
C87 C88 1.357(9) .
C87 C92 1.374(8) .
C87 P4 1.778(7) .
C88 C89 1.415(9) .
C89 C90 1.352(10) .
C90 C91 1.328(10) .
C91 C92 1.401(10) .
C93 C303 1.682(16) 2_655
C93 C303 1.682(16) .
C93 C200 2.160(16) 2_655
C200 C303 0.613(17) .
O3 P1 1.499(4) .
O4 P2 1.491(4) .
O6 P3 1.482(4) .
O8 P4 1.499(4) .
C202 C203 1.47(3) .
C202 C303 1.85(3) 2_665
C203 C300 1.04(2) .
C301 C300 1.58(3) .
C301 C302 1.39(3) .
C303 C202 1.85(3) 2_645
