#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:32:15 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178786 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/40/4104071.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_4104071
loop_
_publ_author_name
'Manfred T. Reetz'
'Hongchao Guo'
'Jun-An Ma'
'Richard Goddard'
'Richard J. Mynott'
_publ_section_title
;
 Helical Triskelion Monophosphites as Ligands in Asymmetric Catalysis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4136
_journal_page_last               4142
_journal_paper_doi               10.1021/ja809297a
_journal_volume                  131
_journal_year                    2009
_chemical_absolute_configuration rmad
_chemical_compound_source        dichloromethane/pentane
_chemical_formula_moiety         'C81 H51 O9 P, C H2 Cl2'
_chemical_formula_sum            'C82 H53 Cl2 O9 P'
_chemical_formula_weight         1284.11
_chemical_name_systematic
; 
 tris((2'-phenylcarboxy-1,1'-(S)binaphthalen-2-yl)-oxy)phosphine
 dichloromethane solute
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                GUO-GB-084-02
_audit_creation_date             2008-08-25
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            4
_cell_length_a                   20.6143(2)
_cell_length_b                   20.6143(2)
_cell_length_c                   17.9025(3)
_cell_measurement_reflns_used    132772
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.91
_cell_volume                     6588.42(14)
_computing_cell_refinement       'Denzo / Scalepack (Otwinowski 1997)'
_computing_data_collection       'Collect software (Nonius, 1998)'
_computing_data_reduction        'Denzo / Scalepack (Otwinowski 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD ω-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.3 mm focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            80245
_diffrn_reflns_theta_full        24.70
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         4.11
_diffrn_standards_decay_%        0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack, Otwinowski (1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       prism
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.187
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         7435
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0698P)²+7.2462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                6072
_reflns_number_total             7435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja809297a_si_005.cif
_cod_data_source_block           (S,S,S)-3b
_cod_database_code               4104071
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, 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
C1 C 0.1531(2) 0.1964(2) 0.8389(3) 0.0332(10) Uani 1 1 d .
C2 C 0.1287(2) 0.1257(2) 0.8637(3) 0.0456(12) Uani 1 1 d .
C3 C 0.1758(3) 0.1016(2) 0.8917(3) 0.0473(13) Uani 1 1 d .
H3 H 0.1562 0.0525 0.9080 0.057 Uiso 1 1 calc R
C4 C 0.2511(2) 0.1505(2) 0.8951(3) 0.0408(11) Uani 1 1 d .
H4 H 0.2829 0.1346 0.9139 0.049 Uiso 1 1 calc R
C5 C 0.2811(2) 0.2252(2) 0.8700(3) 0.0363(10) Uani 1 1 d .
C6 C 0.3591(2) 0.2770(3) 0.8724(3) 0.0469(12) Uani 1 1 d .
H6 H 0.3916 0.2616 0.8901 0.056 Uiso 1 1 calc R
C7 C 0.3868(3) 0.3485(3) 0.8495(4) 0.0587(15) Uani 1 1 d .
H7 H 0.4379 0.3822 0.8529 0.070 Uiso 1 1 calc R
C8 C 0.3386(3) 0.3719(3) 0.8204(4) 0.0614(16) Uani 1 1 d .
H8 H 0.3581 0.4208 0.8035 0.074 Uiso 1 1 calc R
C9 C 0.2634(2) 0.3232(3) 0.8166(3) 0.0445(12) Uani 1 1 d .
H9 H 0.2321 0.3396 0.7973 0.053 Uiso 1 1 calc R
C10 C 0.2320(2) 0.2485(2) 0.8416(2) 0.0337(10) Uani 1 1 d .
C11 C 0.0985(2) 0.2153(2) 0.8050(3) 0.0374(11) Uani 1 1 d .
C12 C 0.0734(2) 0.2563(2) 0.8436(3) 0.0389(11) Uani 1 1 d .
C13 C 0.0167(2) 0.2691(2) 0.8175(3) 0.0385(11) Uani 1 1 d .
H13 H 0.0007 0.2960 0.8463 0.046 Uiso 1 1 calc R
C14 C -0.0147(2) 0.2418(2) 0.7495(3) 0.0406(12) Uani 1 1 d .
H14 H -0.0528 0.2496 0.7324 0.049 Uiso 1 1 calc R
C15 C 0.0098(2) 0.2015(2) 0.7044(3) 0.0372(11) Uani 1 1 d .
C16 C -0.0189(3) 0.1769(2) 0.6322(3) 0.0435(11) Uani 1 1 d .
H16 H -0.0564 0.1853 0.6142 0.052 Uiso 1 1 calc R
C17 C 0.0073(3) 0.1408(3) 0.5879(3) 0.0530(13) Uani 1 1 d .
H17 H -0.0122 0.1248 0.5403 0.064 Uiso 1 1 calc R
C18 C 0.0637(3) 0.1281(3) 0.6148(3) 0.0498(12) Uani 1 1 d .
H18 H 0.0821 0.1043 0.5844 0.060 Uiso 1 1 calc R
C19 C 0.0922(3) 0.1503(2) 0.6849(3) 0.0426(11) Uani 1 1 d .
H19 H 0.1289 0.1404 0.7020 0.051 Uiso 1 1 calc R
C20 C 0.0667(2) 0.1884(2) 0.7323(3) 0.0367(11) Uani 1 1 d .
C21 C 0.0655(2) 0.2699(2) 0.9737(3) 0.0420(11) Uani 1 1 d .
C22 C 0.1076(2) 0.3148(2) 1.0402(3) 0.0375(10) Uani 1 1 d .
C23 C 0.1817(3) 0.3710(2) 1.0384(3) 0.0462(12) Uani 1 1 d .
H23 H 0.2082 0.3827 0.9937 0.055 Uiso 1 1 calc R
C24 C 0.2163(3) 0.4095(3) 1.1019(4) 0.0565(14) Uani 1 1 d .
H24 H 0.2662 0.4473 1.1002 0.068 Uiso 1 1 calc R
C25 C 0.1784(3) 0.3929(3) 1.1669(3) 0.0558(14) Uani 1 1 d .
H25 H 0.2027 0.4198 1.2096 0.067 Uiso 1 1 calc R
C26 C 0.1043(3) 0.3366(3) 1.1716(3) 0.0526(13) Uani 1 1 d .
H26 H 0.0788 0.3254 1.2169 0.063 Uiso 1 1 calc R
C27 C 0.0687(3) 0.2972(3) 1.1068(3) 0.0443(12) Uani 1 1 d .
H27 H 0.0188 0.2591 1.1085 0.053 Uiso 1 1 calc R
C28 C 0.4708(2) 0.8684(2) 0.5961(3) 0.0466(13) Uani 1 1 d .
C29 C 0.4026(2) 0.8146(2) 0.5715(3) 0.0492(13) Uani 1 1 d .
C30 C 0.3484(2) 0.8305(2) 0.5449(3) 0.0467(12) Uani 1 1 d .
H30 H 0.3012 0.7918 0.5313 0.056 Uiso 1 1 calc R
C31 C 0.3648(2) 0.9020(2) 0.5390(3) 0.0456(12) Uani 1 1 d .
H31 H 0.3284 0.9123 0.5214 0.055 Uiso 1 1 calc R
C32 C 0.4357(3) 0.9619(2) 0.5588(3) 0.0505(13) Uani 1 1 d .
C33 C 0.4573(3) 1.0380(3) 0.5463(4) 0.075(2) Uani 1 1 d .
H33 H 0.4229 1.0497 0.5259 0.090 Uiso 1 1 calc R
C34 C 0.5269(3) 1.0939(3) 0.5637(5) 0.094(3) Uani 1 1 d .
H34 H 0.5406 1.1433 0.5532 0.113 Uiso 1 1 calc R
C35 C 0.5784(3) 1.0776(3) 0.5973(5) 0.098(3) Uani 1 1 d .
H35 H 0.6255 1.1165 0.6105 0.118 Uiso 1 1 calc R
C36 C 0.5602(3) 1.0048(3) 0.6111(4) 0.074(2) Uani 1 1 d .
H36 H 0.5946 0.9950 0.6345 0.089 Uiso 1 1 calc R
C37 C 0.4889(3) 0.9445(2) 0.5896(3) 0.0520(14) Uani 1 1 d .
C38 C 0.5265(2) 0.8461(2) 0.6222(4) 0.0505(14) Uani 1 1 d .
C39 C 0.5874(3) 0.8630(3) 0.5783(4) 0.0594(16) Uani 1 1 d .
C40 C 0.6388(3) 0.8394(3) 0.5973(4) 0.0670(19) Uani 1 1 d .
H40 H 0.6810 0.8533 0.5680 0.080 Uiso 1 1 calc R
C41 C 0.6260(3) 0.7966(3) 0.6583(5) 0.070(2) Uani 1 1 d .
H41 H 0.6580 0.7782 0.6688 0.084 Uiso 1 1 calc R
C42 C 0.5653(3) 0.7786(3) 0.7070(4) 0.0605(17) Uani 1 1 d .
C43 C 0.5528(4) 0.7376(3) 0.7741(5) 0.077(2) Uani 1 1 d .
H43 H 0.5838 0.7183 0.7861 0.092 Uiso 1 1 calc R
C44 C 0.4979(4) 0.7263(4) 0.8199(4) 0.078(2) Uani 1 1 d .
H44 H 0.4911 0.6994 0.8638 0.093 Uiso 1 1 calc R
C45 C 0.4499(3) 0.7538(3) 0.8040(4) 0.0669(16) Uani 1 1 d .
H45 H 0.4130 0.7470 0.8382 0.080 Uiso 1 1 calc R
C46 C 0.4568(3) 0.7904(3) 0.7391(4) 0.0607(16) Uani 1 1 d .
H46 H 0.4223 0.8054 0.7277 0.073 Uiso 1 1 calc R
C47 C 0.5153(3) 0.8061(3) 0.6887(4) 0.0521(15) Uani 1 1 d .
C48 C 0.5623(3) 0.8696(3) 0.4503(4) 0.0600(16) Uani 1 1 d .
C49 C 0.5583(3) 0.9209(3) 0.3913(5) 0.0693(18) Uani 1 1 d .
C50 C 0.5712(3) 0.9906(4) 0.4103(5) 0.085(2) Uani 1 1 d .
H50 H 0.5839 1.0083 0.4590 0.101 Uiso 1 1 calc R
C51 C 0.5648(4) 1.0350(5) 0.3538(6) 0.093(3) Uani 1 1 d .
H51 H 0.5723 1.0823 0.3654 0.111 Uiso 1 1 calc R
C52 C 0.5480(5) 1.0094(7) 0.2846(8) 0.118(3) Uani 1 1 d .
H52 H 0.5443 1.0396 0.2483 0.142 Uiso 1 1 calc R
C53 C 0.5359(5) 0.9401(7) 0.2643(6) 0.122(3) Uani 1 1 d .
H53 H 0.5244 0.9233 0.2152 0.146 Uiso 1 1 calc R
C54 C 0.5414(4) 0.8952(5) 0.3202(5) 0.095(2) Uani 1 1 d .
H54 H 0.5335 0.8478 0.3084 0.114 Uiso 1 1 calc R
Cl1A Cl 0.3395(5) 0.7639(5) 0.3021(6) 0.286(5) Uani 0.70 1 d P
Cl1B Cl 0.3287(12) 0.7163(11) 0.136(2) 0.258(16) Uani 0.20 1 d P
Cl1C Cl 0.3007(13) 0.6107(10) 1.0183(11) 0.367(16) Uani 0.43 1 d P
O1A O 0.0523(3) 0.0766(3) 0.8417(3) 0.0198(11) Uiso 0.50 1 d P
O1B O 0.0511(4) 0.0771(4) 0.8839(5) 0.0478(17) Uiso 0.50 1 d P
O2 O 0.10885(16) 0.28952(17) 0.91175(18) 0.0415(8) Uani 1 1 d .
O3 O 0.00048(18) 0.22262(18) 0.9740(2) 0.0556(9) Uani 1 1 d .
O4A O 0.3872(3) 0.7410(3) 0.5941(4) 0.0271(12) Uiso 0.50 1 d P
O4B O 0.3906(3) 0.7417(3) 0.5489(4) 0.0330(13) Uiso 0.50 1 d P
O5 O 0.59860(19) 0.90666(19) 0.5130(3) 0.0678(12) Uani 1 1 d .
O6 O 0.5361(3) 0.8043(2) 0.4434(3) 0.0797(13) Uani 1 1 d .
P1A P 0.0000 0.0000 0.88816(19) 0.0160(6) Uiso 0.50 3 d SP
P1B P 0.0000 0.0000 0.8421(3) 0.0495(11) Uiso 0.50 3 d SP
P2A P 0.3333 0.6667 0.5474(2) 0.0279(8) Uiso 0.50 3 d SP
P2B P 0.3333 0.6667 0.5956(2) 0.0302(8) Uiso 0.50 3 d SP
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
C2 C1 C10 117.9(4) . . y
C2 C1 C11 119.4(4) . . y
C10 C1 C11 122.6(4) . . y
C1 C2 C3 123.5(4) . . y
C1 C2 O1A 110.8(4) . . y
C3 C2 O1A 124.3(4) . . y
C1 C2 O1B 120.9(4) . . y
C3 C2 O1B 113.0(5) . . y
O1A C2 O1B 30.4(3) . . y
C4 C3 C2 119.5(4) . . y
C3 C4 C5 120.4(4) . . y
C4 C5 C10 119.1(4) . . y
C4 C5 C6 121.6(4) . . y
C10 C5 C6 119.2(4) . . y
C7 C6 C5 120.9(4) . . y
C6 C7 C8 120.2(4) . . y
C9 C8 C7 120.3(5) . . y
C8 C9 C10 121.2(4) . . y
C9 C10 C5 118.0(4) . . y
C9 C10 C1 122.4(4) . . y
C5 C10 C1 119.5(4) . . y
C12 C11 C20 116.9(4) . . y
C12 C11 C1 121.4(4) . . y
C20 C11 C1 121.6(4) . . y
C11 C12 C13 123.5(4) . . y
C11 C12 O2 118.0(4) . . y
C13 C12 O2 118.4(4) . . y
C14 C13 C12 119.3(4) . . y
C13 C14 C15 121.1(4) . . y
C16 C15 C14 121.7(4) . . y
C16 C15 C20 119.6(4) . . y
C14 C15 C20 118.6(4) . . y
C17 C16 C15 121.2(4) . . y
C16 C17 C18 119.6(5) . . y
C19 C18 C17 120.8(5) . . y
C18 C19 C20 121.3(4) . . y
C15 C20 C19 117.5(4) . . y
C15 C20 C11 120.4(4) . . y
C19 C20 C11 122.1(4) . . y
O3 C21 O2 123.2(5) . . y
O3 C21 C22 124.7(5) . . y
O2 C21 C22 112.1(4) . . y
C23 C22 C27 119.6(5) . . y
C23 C22 C21 124.0(5) . . y
C27 C22 C21 116.4(4) . . y
C24 C23 C22 120.4(5) . . y
C25 C24 C23 120.3(5) . . y
C24 C25 C26 121.5(5) . . y
C25 C26 C27 118.5(5) . . y
C22 C27 C26 119.8(4) . . y
C29 C28 C37 117.8(4) . . y
C29 C28 C38 119.2(4) . . y
C37 C28 C38 122.7(4) . . y
C28 C29 C30 122.9(4) . . y
C28 C29 O4A 111.1(4) . . y
C30 C29 O4A 124.1(4) . . y
C28 C29 O4B 120.4(4) . . y
C30 C29 O4B 113.9(5) . . y
O4A C29 O4B 32.5(3) . . y
C31 C30 C29 119.6(4) . . y
C30 C31 C32 121.6(4) . . y
C31 C32 C33 123.0(5) . . y
C31 C32 C37 118.0(4) . . y
C33 C32 C37 119.0(4) . . y
C34 C33 C32 121.3(5) . . y
C33 C34 C35 120.2(5) . . y
C36 C35 C34 120.9(5) . . y
C35 C36 C37 120.2(5) . . y
C36 C37 C32 118.2(4) . . y
C36 C37 C28 121.8(4) . . y
C32 C37 C28 119.9(4) . . y
C39 C38 C47 119.8(5) . . y
C39 C38 C28 119.1(5) . . y
C47 C38 C28 121.0(4) . . y
C38 C39 C40 121.6(6) . . y
C38 C39 O5 118.0(4) . . y
C40 C39 O5 120.4(5) . . y
C41 C40 C39 119.2(6) . . y
C40 C41 C42 122.0(5) . . y
C41 C42 C43 123.5(6) . . y
C41 C42 C47 118.1(6) . . y
C43 C42 C47 118.4(6) . . y
C44 C43 C42 121.1(6) . . y
C43 C44 C45 121.4(7) . . y
C46 C45 C44 120.3(7) . . y
C45 C46 C47 121.1(5) . . y
C38 C47 C46 123.4(4) . . y
C38 C47 C42 119.0(5) . . y
C46 C47 C42 117.6(6) . . y
O6 C48 O5 122.7(6) . . y
O6 C48 C49 124.4(7) . . y
O5 C48 C49 112.9(5) . . y
C54 C49 C50 121.5(8) . . y
C54 C49 C48 118.1(6) . . y
C50 C49 C48 120.4(7) . . y
C49 C50 C51 118.1(9) . . y
C52 C51 C50 120.1(9) . . y
C51 C52 C53 122.7(10) . . y
C52 C53 C54 117.7(11) . . y
C49 C54 C53 120.0(9) . . y
Cl1B Cl1B Cl1B 59.999(4) 2_665 3_565 y
Cl1B Cl1B Cl1C 82.3(9) 2_665 3_564 y
Cl1B Cl1B Cl1C 91.6(7) 3_565 3_564 y
Cl1C Cl1C Cl1C 59.998(5) 2_665 3_565 y
Cl1C Cl1C Cl1B 95.0(7) 2_665 2_666 y
Cl1C Cl1C Cl1B 85.1(7) 3_565 2_666 y
O1B O1A P1B 89.9(8) . . y
O1B O1A C2 75.5(8) . . y
P1B O1A C2 138.5(4) . . y
O1B O1A P1A 59.5(7) . . y
P1B O1A P1A 30.5(2) . . y
C2 O1A P1A 120.3(4) . . y
O1A O1B P1A 92.9(8) . . y
O1A O1B C2 74.1(8) . . y
P1A O1B C2 137.9(5) . . y
O1A O1B P1B 61.7(7) . . y
P1A O1B P1B 31.2(2) . . y
C2 O1B P1B 121.7(6) . . y
C21 O2 C12 117.4(3) . . y
O4B O4A P2B 93.1(7) . . y
O4B O4A C29 74.4(6) . . y
P2B O4A C29 144.1(5) . . y
O4B O4A P2A 60.7(6) . . y
P2B O4A P2A 32.5(2) . . y
C29 O4A P2A 122.8(5) . . y
O4A O4B P2A 89.0(7) . . y
O4A O4B C29 73.1(6) . . y
P2A O4B C29 139.6(5) . . y
O4A O4B P2B 57.2(6) . . y
P2A O4B P2B 31.9(2) . . y
C29 O4B P2B 120.4(5) . . y
C48 O5 C39 117.1(4) . . y
P1B P1A O1B 86.9(4) . 2 y
P1B P1A O1B 86.9(4) . . y
O1B P1A O1B 119.71(7) 2 . y
P1B P1A O1B 86.9(4) . 3 y
O1B P1A O1B 119.70(7) 2 3 y
O1B P1A O1B 119.70(7) . 3 y
P1B P1A O1A 59.2(2) . . y
O1B P1A O1A 114.7(4) 2 . y
O1B P1A O1A 27.7(3) . . y
O1B P1A O1A 112.6(4) 3 . y
P1B P1A O1A 59.2(2) . 2 y
O1B P1A O1A 27.7(3) 2 2 y
O1B P1A O1A 112.6(4) . 2 y
O1B P1A O1A 114.7(4) 3 2 y
O1A P1A O1A 96.2(3) . 2 y
P1B P1A O1A 59.2(2) . 3 y
O1B P1A O1A 112.6(4) 2 3 y
O1B P1A O1A 114.7(4) . 3 y
O1B P1A O1A 27.7(3) 3 3 y
O1A P1A O1A 96.2(3) . 3 y
O1A P1A O1A 96.2(3) 2 3 y
P1A P1B O1A 90.3(3) . . y
P1A P1B O1A 90.3(3) . 2 y
O1A P1B O1A 119.999(8) . 2 y
P1A P1B O1A 90.3(3) . 3 y
O1A P1B O1A 119.995(10) . 3 y
O1A P1B O1A 119.997(10) 2 3 y
P1A P1B O1B 61.9(3) . 2 y
O1A P1B O1B 117.5(4) . 2 y
O1A P1B O1B 28.4(3) 2 2 y
O1A P1B O1B 115.2(4) 3 2 y
P1A P1B O1B 61.9(3) . . y
O1A P1B O1B 28.4(3) . . y
O1A P1B O1B 115.2(4) 2 . y
O1A P1B O1B 117.4(4) 3 . y
O1B P1B O1B 99.6(4) 2 . y
P1A P1B O1B 61.9(3) . 3 y
O1A P1B O1B 115.2(4) . 3 y
O1A P1B O1B 117.4(4) 2 3 y
O1A P1B O1B 28.4(3) 3 3 y
O1B P1B O1B 99.6(4) 2 3 y
O1B P1B O1B 99.6(4) . 3 y
P2B P2A O4B 88.9(3) . 2_665 y
P2B P2A O4B 88.9(3) . . y
O4B P2A O4B 119.97(2) 2_665 . y
P2B P2A O4B 88.9(3) . 3_565 y
O4B P2A O4B 119.96(3) 2_665 3_565 y
O4B P2A O4B 119.96(3) . 3_565 y
P2B P2A O4A 58.7(3) . 2_665 y
O4B P2A O4A 30.3(3) 2_665 2_665 y
O4B P2A O4A 116.6(4) . 2_665 y
O4B P2A O4A 112.7(4) 3_565 2_665 y
P2B P2A O4A 58.7(3) . . y
O4B P2A O4A 112.7(4) 2_665 . y
O4B P2A O4A 30.3(3) . . y
O4B P2A O4A 116.6(4) 3_565 . y
O4A P2A O4A 95.4(3) 2_665 . y
P2B P2A O4A 58.7(3) . 3_565 y
O4B P2A O4A 116.6(4) 2_665 3_565 y
O4B P2A O4A 112.7(4) . 3_565 y
O4B P2A O4A 30.3(3) 3_565 3_565 y
O4A P2A O4A 95.4(3) 2_665 3_565 y
O4A P2A O4A 95.4(3) . 3_565 y
P2A P2B O4A 88.8(3) . . y
P2A P2B O4A 88.8(3) . 2_665 y
O4A P2B O4A 119.96(2) . 2_665 y
P2A P2B O4A 88.8(3) . 3_565 y
O4A P2B O4A 119.96(3) . 3_565 y
O4A P2B O4A 119.96(3) 2_665 3_565 y
P2A P2B O4B 59.2(3) . 2_665 y
O4A P2B O4B 112.8(4) . 2_665 y
O4A P2B O4B 29.8(3) 2_665 2_665 y
O4A P2B O4B 116.7(4) 3_565 2_665 y
P2A P2B O4B 59.2(3) . . y
O4A P2B O4B 29.8(3) . . y
O4A P2B O4B 116.7(4) 2_665 . y
O4A P2B O4B 112.8(4) 3_565 . y
O4B P2B O4B 96.1(4) 2_665 . y
P2A P2B O4B 59.2(3) . 3_565 y
O4A P2B O4B 116.7(4) . 3_565 y
O4A P2B O4B 112.8(4) 2_665 3_565 y
O4A P2B O4B 29.8(3) 3_565 3_565 y
O4B P2B O4B 96.1(4) 2_665 3_565 y
O4B P2B O4B 96.1(4) . 3_565 y
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
C1 C2 1.356(6) . y
C1 C10 1.434(6) . y
C1 C11 1.493(6) . y
C2 C3 1.387(6) . y
C2 O1A 1.437(7) . y
C2 O1B 1.446(8) . y
C3 C4 1.365(6) . y
C4 C5 1.414(6) . y
C5 C10 1.415(6) . y
C5 C6 1.418(6) . y
C6 C7 1.351(7) . y
C7 C8 1.403(7) . y
C8 C9 1.364(7) . y
C9 C10 1.412(6) . y
C11 C12 1.377(6) . y
C11 C20 1.438(7) . y
C12 C13 1.401(6) . y
C12 O2 1.410(5) . y
C13 C14 1.360(7) . y
C14 C15 1.420(7) . y
C15 C16 1.406(7) . y
C15 C20 1.421(6) . y
C16 C17 1.371(7) . y
C17 C18 1.398(7) . y
C18 C19 1.364(7) . y
C19 C20 1.423(6) . y
C21 O3 1.200(5) . y
C21 O2 1.353(6) . y
C21 C22 1.491(7) . y
C22 C23 1.380(6) . y
C22 C27 1.381(7) . y
C23 C24 1.365(8) . y
C24 C25 1.347(8) . y
C25 C26 1.384(8) . y
C26 C27 1.396(8) . y
C28 C29 1.357(6) . y
C28 C37 1.425(6) . y
C28 C38 1.507(6) . y
C29 C30 1.397(6) . y
C29 O4A 1.443(7) . y
C29 O4B 1.454(7) . y
C30 C31 1.341(6) . y
C31 C32 1.409(7) . y
C32 C33 1.416(7) . y
C32 C37 1.424(7) . y
C33 C34 1.353(8) . y
C34 C35 1.399(9) . y
C35 C36 1.374(8) . y
C36 C37 1.424(7) . y
C38 C39 1.371(7) . y
C38 C47 1.401(8) . y
C39 C40 1.410(7) . y
C39 O5 1.422(8) . y
C40 C41 1.345(10) . y
C41 C42 1.414(9) . y
C42 C43 1.417(10) . y
C42 C47 1.440(7) . y
C43 C44 1.321(10) . y
C44 C45 1.394(9) . y
C45 C46 1.354(8) . y
C46 C47 1.409(8) . y
C48 O6 1.181(7) . y
C48 O5 1.352(8) . y
C48 C49 1.526(9) . y
C49 C54 1.356(11) . y
C49 C50 1.366(9) . y
C50 C51 1.415(11) . y
C51 C52 1.323(14) . y
C52 C53 1.372(14) . y
C53 C54 1.407(12) . y
Cl1B Cl1B 1.86(3) 2_665 y
Cl1B Cl1B 1.86(3) 3_565 y
Cl1B Cl1C 2.15(4) 3_564 y
Cl1C Cl1C 1.74(3) 2_665 y
Cl1C Cl1C 1.74(3) 3_565 y
Cl1C Cl1B 2.15(4) 2_666 y
O1A O1B 0.756(7) . y
O1A P1B 1.398(5) . y
O1A P1A 1.627(6) . y
O1B P1A 1.403(7) . y
O1B P1B 1.588(8) . y
O4A O4B 0.811(6) . y
O4A P2B 1.372(5) . y
O4A P2A 1.606(6) . y
O4B P2A 1.400(5) . y
O4B P2B 1.631(6) . y
P1A P1B 0.825(5) . y
P1A O1B 1.403(7) 2 y
P1A O1B 1.403(7) 3 y
P1A O1A 1.627(6) 2 y
P1A O1A 1.627(6) 3 y
P1B O1A 1.398(5) 2 y
P1B O1A 1.398(5) 3 y
P1B O1B 1.588(8) 2 y
P1B O1B 1.588(8) 3 y
P2A P2B 0.863(4) . y
P2A O4B 1.400(5) 2_665 y
P2A O4B 1.400(5) 3_565 y
P2A O4A 1.606(6) 2_665 y
P2A O4A 1.606(6) 3_565 y
P2B O4A 1.372(5) 2_665 y
P2B O4A 1.372(5) 3_565 y
P2B O4B 1.631(6) 2_665 y
P2B O4B 1.631(6) 3_565 y
