#------------------------------------------------------------------------------
#$Date: 2015-12-09 14:07:16 +0200 (Wed, 09 Dec 2015) $
#$Revision: 170994 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/92/1529292.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_1529292
loop_
_publ_author_name
'Yamamura, Masaki'
'Hongo, Daigo'
'Nabeshima, Tatsuya'
_publ_section_title
;
 Twofold fused concave hosts containing two phosphorus atoms: modules for
 the sandwich-type encapsulation of fullerenes in variable cavities
;
_journal_issue                   11
_journal_name_full               'Chem. Sci.'
_journal_page_first              6373
_journal_paper_doi               10.1039/C5SC02224J
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C166 H100 Cl12 O12 P4'
_chemical_formula_weight         2835.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-05-18 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.463(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.079(12)
_cell_length_b                   13.764(5)
_cell_length_c                   27.024(10)
_cell_measurement_reflns_used    12419
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.85
_cell_volume                     12328(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXD-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.801
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.1044
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_laue_measured_fraction_full 0.801
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45630
_diffrn_reflns_point_group_measured_fraction_full 0.801
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.412
_diffrn_reflns_theta_min         1.229
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5824
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.128
_refine_diff_density_min         -1.760
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.416
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         8926
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.416
_refine_ls_R_factor_all          0.1990
_refine_ls_R_factor_gt           0.1447
_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)+(0.1000P)²+250.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3479
_refine_ls_wR_factor_ref         0.3803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5912
_reflns_number_total             8926
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc02224j2.cif
_cod_data_source_block           P2C704_0m_a
_cod_depositor_comments
'Adding full bibliography for 1529286--1529292.cif.'
_cod_database_code               1529292
_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   0.908
_shelx_estimated_absorpt_t_max   0.981
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
P1 P 0.44561(8) 0.42197(19) 0.53010(9) 0.0220(6) Uani 1 1 d . .
P2 P 0.28526(8) 0.2629(2) 0.58006(10) 0.0251(7) Uani 1 1 d . .
Cl1 Cl 0.17538(12) 0.2482(3) 0.61653(17) 0.0729(12) Uani 1 1 d . .
Cl2 Cl 0.13896(12) 0.4370(3) 0.59410(15) 0.0761(13) Uani 1 1 d . .
Cl3 Cl 0.21593(13) 0.4209(3) 0.66417(16) 0.0801(13) Uani 1 1 d . .
O1 O 0.4043(2) 0.2274(5) 0.4961(2) 0.0243(16) Uani 1 1 d . .
O2 O 0.4369(2) 0.4905(5) 0.4871(2) 0.0253(16) Uani 1 1 d . .
O3 O 0.33883(19) 0.1580(5) 0.5168(2) 0.0238(16) Uani 1 1 d . .
O4 O 0.4039(2) 0.4955(5) 0.6112(3) 0.0292(17) Uani 1 1 d . .
O5 O 0.3377(2) 0.4233(5) 0.6337(2) 0.0284(17) Uani 1 1 d . .
O6 O 0.2489(2) 0.3186(6) 0.5548(2) 0.0326(18) Uani 1 1 d . .
C1 C 0.4450(3) 0.2309(7) 0.5002(3) 0.015(2) Uani 1 1 d . .
C2 C 0.4689(3) 0.3140(7) 0.5167(3) 0.017(2) Uani 1 1 d . .
C3 C 0.4447(3) 0.5082(7) 0.6202(4) 0.022(2) Uani 1 1 d . .
C4 C 0.5282(3) 0.5480(7) 0.6481(4) 0.024(2) Uani 1 1 d . .
C5 C 0.3864(3) 0.2838(7) 0.5262(4) 0.021(2) Uani 1 1 d . .
C6 C 0.5283(3) 0.2222(7) 0.5052(3) 0.020(2) Uani 1 1 d . .
C7 C 0.3516(3) 0.2475(7) 0.5368(3) 0.022(2) Uani 1 1 d . .
C8 C 0.4615(3) 0.5611(7) 0.6649(4) 0.028(2) Uani 1 1 d . .
H8 H 0.4447 0.5845 0.6857 0.033 Uiso 1 1 calc R U
C9 C 0.5103(3) 0.4973(7) 0.6037(3) 0.022(2) Uani 1 1 d . .
H9 H 0.5271 0.4754 0.5824 0.027 Uiso 1 1 calc R U
C10 C 0.5101(3) 0.3073(7) 0.5179(3) 0.020(2) Uani 1 1 d . .
H10 H 0.5266 0.3629 0.5278 0.024 Uiso 1 1 calc R U
C11 C 0.4028(3) 0.3711(7) 0.5475(3) 0.020(2) Uani 1 1 d . .
C12 C 0.3863(3) 0.4170(7) 0.5833(4) 0.023(2) Uani 1 1 d . .
C13 C 0.4620(3) 0.1470(8) 0.4849(4) 0.026(2) Uani 1 1 d . .
H13 H 0.4453 0.0930 0.4722 0.031 Uiso 1 1 calc R U
C14 C 0.5018(3) 0.5785(7) 0.6779(4) 0.027(2) Uani 1 1 d . .
H14 H 0.5126 0.6127 0.7086 0.032 Uiso 1 1 calc R U
C15 C 0.5025(3) 0.1428(7) 0.4883(3) 0.020(2) Uani 1 1 d . .
H15 H 0.5138 0.0844 0.4789 0.025 Uiso 1 1 calc R U
C16 C 0.5729(3) 0.2197(7) 0.5071(4) 0.023(2) Uani 1 1 d . .
C17 C 0.3320(3) 0.2991(7) 0.5685(3) 0.023(2) Uani 1 1 d . .
C18 C 0.2841(3) 0.1396(7) 0.5615(4) 0.024(2) Uani 1 1 d . .
C19 C 0.3516(3) 0.3804(8) 0.5945(4) 0.029(3) Uani 1 1 d . .
C20 C 0.4696(3) 0.4774(7) 0.5893(3) 0.021(2) Uani 1 1 d . .
C21 C 0.3101(3) 0.1058(7) 0.5327(4) 0.021(2) Uani 1 1 d . .
C22 C 0.2978(3) 0.2817(8) 0.6468(4) 0.025(2) Uani 1 1 d . .
C23 C 0.5726(3) 0.5743(8) 0.6611(4) 0.028(2) Uani 1 1 d . .
C24 C 0.2477(3) -0.0161(8) 0.5504(4) 0.031(3) Uani 1 1 d . .
Cl4 Cl 0.2849(3) 0.6115(10) 0.6015(4) 0.224(5) Uani 1 1 d . U
C25 C 0.3198(3) 0.3636(8) 0.6641(4) 0.031(3) Uani 1 1 d . .
C26 C 0.2532(3) 0.0776(8) 0.5694(4) 0.029(2) Uani 1 1 d . .
H26 H 0.2352 0.1013 0.5888 0.034 Uiso 1 1 calc R U
C27 C 0.5969(3) 0.2707(8) 0.5552(4) 0.030(2) Uani 1 1 d . .
H27 H 0.5912 0.3405 0.5529 0.045 Uiso 1 1 calc R U
H27A H 0.6258 0.2600 0.5584 0.045 Uiso 1 1 calc R U
H27B H 0.5890 0.2440 0.5852 0.045 Uiso 1 1 calc R U
Cl5 Cl 0.3570(4) 0.6608(10) 0.6793(4) 0.222(5) Uani 1 1 d . U
C28 C 0.2753(3) -0.0483(8) 0.5233(4) 0.034(3) Uani 1 1 d . .
H28 H 0.2732 -0.1132 0.5111 0.041 Uiso 1 1 calc R U
C29 C 0.3055(3) 0.0102(8) 0.5135(4) 0.034(3) Uani 1 1 d . .
H29 H 0.3232 -0.0139 0.4938 0.040 Uiso 1 1 calc R U
C30 C 0.2858(3) 0.2579(9) 0.7316(4) 0.033(3) Uani 1 1 d . .
C31 C 0.5990(3) 0.4947(9) 0.6449(4) 0.039(3) Uani 1 1 d . .
H31 H 0.6275 0.5126 0.6563 0.059 Uiso 1 1 calc R U
H31A H 0.5919 0.4883 0.6078 0.059 Uiso 1 1 calc R U
H31B H 0.5943 0.4327 0.6604 0.059 Uiso 1 1 calc R U
C32 C 0.3250(3) 0.3961(9) 0.7145(4) 0.032(3) Uani 1 1 d . .
H32 H 0.3402 0.4529 0.7262 0.039 Uiso 1 1 calc R U
C33 C 0.3072(3) 0.3424(8) 0.7463(4) 0.035(3) Uani 1 1 d . .
H33 H 0.3097 0.3647 0.7801 0.042 Uiso 1 1 calc R U
Cl6 Cl 0.3286(4) 0.7883(9) 0.5942(4) 0.229(5) Uani 1 1 d . .
C34 C 0.5891(3) 0.5920(9) 0.7183(4) 0.036(3) Uani 1 1 d . .
H34 H 0.5753 0.6479 0.7290 0.054 Uiso 1 1 calc R U
H34A H 0.6181 0.6050 0.7250 0.054 Uiso 1 1 calc R U
H34B H 0.5844 0.5343 0.7373 0.054 Uiso 1 1 calc R U
C35 C 0.2816(3) 0.2284(9) 0.6818(4) 0.030(3) Uani 1 1 d . .
H35 H 0.2673 0.1702 0.6707 0.037 Uiso 1 1 calc R U
C36 C 0.5893(3) 0.1145(8) 0.5080(5) 0.036(3) Uani 1 1 d . .
H36 H 0.5825 0.0786 0.5362 0.054 Uiso 1 1 calc R U
H36A H 0.6187 0.1164 0.5127 0.054 Uiso 1 1 calc R U
H36B H 0.5772 0.0821 0.4758 0.054 Uiso 1 1 calc R U
C37 C 0.5817(4) 0.0916(10) 0.6729(5) 0.046(3) Uani 1 1 d . .
C38 C 0.5811(4) 0.2727(9) 0.4598(4) 0.039(3) Uani 1 1 d . .
H38 H 0.5657 0.2412 0.4288 0.058 Uiso 1 1 calc R U
H38A H 0.6100 0.2694 0.4606 0.058 Uiso 1 1 calc R U
H38B H 0.5728 0.3408 0.4602 0.058 Uiso 1 1 calc R U
C39 C 0.2115(3) -0.0759(9) 0.5560(4) 0.039(3) Uani 1 1 d . .
C40 C 0.6030(4) 0.0194(9) 0.7076(4) 0.041(3) Uani 1 1 d . .
C41 C 0.5767(4) 0.6691(9) 0.6322(5) 0.044(3) Uani 1 1 d . .
H41 H 0.5594 0.7193 0.6416 0.066 Uiso 1 1 calc R U
H41A H 0.5685 0.6573 0.5955 0.066 Uiso 1 1 calc R U
H41B H 0.6048 0.6910 0.6411 0.066 Uiso 1 1 calc R U
C42 C 0.2664(4) 0.2003(10) 0.7694(4) 0.046(3) Uani 1 1 d . .
C43 C 0.5806(5) 0.1855(11) 0.6885(6) 0.058(4) Uani 1 1 d . .
C44 C 0.5800(4) -0.0682(9) 0.6987(6) 0.053(4) Uani 1 1 d . .
C45 C 0.6220(4) 0.0441(12) 0.7569(5) 0.056(4) Uani 1 1 d . .
C46 C 0.5463(4) 0.0440(16) 0.6419(5) 0.066(5) Uani 1 1 d . .
C47 C 0.5447(4) -0.0512(13) 0.6574(6) 0.060(4) Uani 1 1 d . .
C48 C 0.2009(5) -0.0572(11) 0.6073(6) 0.070(5) Uani 1 1 d . .
H48 H 0.2248 -0.0673 0.6350 0.104 Uiso 1 1 calc R U
H48A H 0.1795 -0.1021 0.6114 0.104 Uiso 1 1 calc R U
H48B H 0.1914 0.0099 0.6084 0.104 Uiso 1 1 calc R U
C49 C 0.5076(6) -0.0980(17) 0.6553(8) 0.089(7) Uani 1 1 d . .
C50 C 0.5268(6) -0.050(3) 0.8714(8) 0.112(10) Uani 1 1 d . U
C51 C 0.6205(4) 0.1474(13) 0.7726(6) 0.059(4) Uani 1 1 d . .
C52 C 0.5423(7) 0.2397(14) 0.6720(9) 0.083(6) Uani 1 1 d . .
C53 C 0.2331(4) 0.2636(13) 0.7810(5) 0.068(5) Uani 1 1 d . .
H53 H 0.2127 0.2761 0.7495 0.101 Uiso 1 1 calc R U
H53A H 0.2445 0.3254 0.7957 0.101 Uiso 1 1 calc R U
H53B H 0.2205 0.2300 0.8053 0.101 Uiso 1 1 calc R U
C54 C 0.6002(5) 0.2136(11) 0.7388(8) 0.069(5) Uani 1 1 d . .
C55 C 0.2999(4) 0.1788(11) 0.8179(5) 0.059(4) Uani 1 1 d . .
H55 H 0.3132 0.2397 0.8313 0.088 Uiso 1 1 calc R U
H55A H 0.3199 0.1346 0.8093 0.088 Uiso 1 1 calc R U
H55B H 0.2879 0.1486 0.8437 0.088 Uiso 1 1 calc R U
C56 C 0.6187(4) -0.0184(15) 0.7988(6) 0.072(5) Uani 1 1 d . .
C57 C 0.1843(4) 0.3705(11) 0.6097(5) 0.056(4) Uani 1 1 d . .
H57 H 0.1980 0.3777 0.5810 0.067 Uiso 1 1 calc R U
C58 C 0.5765(5) -0.1271(11) 0.7388(9) 0.075(5) Uani 1 1 d . .
C59 C 0.5661(6) -0.069(2) 0.8599(9) 0.114(10) Uani 1 1 d . U
C60 C 0.2483(5) 0.1047(12) 0.7468(5) 0.070(5) Uani 1 1 d . .
H60 H 0.2353 0.0721 0.7710 0.105 Uiso 1 1 calc R U
H60A H 0.2696 0.0630 0.7398 0.105 Uiso 1 1 calc R U
H60B H 0.2282 0.1174 0.7151 0.105 Uiso 1 1 calc R U
C61 C 0.5682(6) -0.1300(17) 0.8194(10) 0.096(7) Uani 1 1 d . .
C62 C 0.5383(6) -0.1702(11) 0.7366(11) 0.084(6) Uani 1 1 d . .
C63 C 0.5254(6) 0.048(3) 0.8866(6) 0.117(10) Uani 1 1 d . U
C64 C 0.5018(9) 0.3231(12) 0.7230(12) 0.120(12) Uani 1 1 d . .
C65 C 0.2197(5) -0.1829(10) 0.5540(7) 0.080(6) Uani 1 1 d . .
H65 H 0.2459 -0.1979 0.5765 0.120 Uiso 1 1 calc R U
H65A H 0.2199 -0.2014 0.5190 0.120 Uiso 1 1 calc R U
H65B H 0.1985 -0.2192 0.5650 0.120 Uiso 1 1 calc R U
C66 C 0.5079(7) 0.199(2) 0.6398(9) 0.102(9) Uani 1 1 d . .
C67 C 0.5381(7) 0.2996(13) 0.7127(12) 0.105(9) Uani 1 1 d . .
C68 C 0.4691(8) 0.2996(18) 0.6856(13) 0.123(13) Uani 1 1 d . .
C69 C 0.5110(6) 0.103(3) 0.6244(5) 0.105(9) Uani 1 1 d . .
C70 C 0.5051(7) -0.1598(13) 0.6988(12) 0.097(8) Uani 1 1 d . .
C71 C 0.5331(6) -0.1703(12) 0.7875(12) 0.106(8) Uani 1 1 d . .
C72 C 0.5962(5) -0.0998(14) 0.7889(8) 0.079(6) Uani 1 1 d . .
C73 C 0.4368(11) 0.193(3) 0.6307(11) 0.150(18) Uani 1 1 d . .
C74 C 0.5730(8) 0.2874(12) 0.7534(12) 0.107(9) Uani 1 1 d . .
C75 C 0.4722(7) 0.240(2) 0.6451(10) 0.115(10) Uani 1 1 d . .
C76 C 0.6151(4) 0.050(2) 0.8401(5) 0.103(9) Uani 1 1 d . .
C77 C 0.6150(6) 0.149(2) 0.8242(6) 0.099(8) Uani 1 1 d . .
C78 C 0.1761(5) -0.0448(16) 0.5162(7) 0.100(7) Uani 1 1 d . .
H78 H 0.1516 -0.0736 0.5229 0.150 Uiso 1 1 calc R U
H78A H 0.1794 -0.0664 0.4828 0.150 Uiso 1 1 calc R U
H78B H 0.1740 0.0262 0.5164 0.150 Uiso 1 1 calc R U
C79 C 0.5882(6) 0.022(3) 0.8713(6) 0.131(11) Uani 1 1 d . .
C80 C 0.4367(6) 0.099(3) 0.6148(6) 0.127(13) Uani 1 1 d . .
C81 C 0.4105(8) 0.222(3) 0.6627(10) 0.133(14) Uani 1 1 d . .
C82 C 0.4302(8) 0.2854(18) 0.6978(14) 0.119(11) Uani 1 1 d . .
C83 C 0.3363(10) 0.668(2) 0.6138(13) 0.186(14) Uani 1 1 d . U
H83 H 0.3537 0.6331 0.5944 0.223 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'
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'
Cl Cl 0.1484 0.1585 '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
O2 P1 C2 113.3(4) . .
O2 P1 C11 115.8(4) . .
C2 P1 C11 99.1(5) . .
O2 P1 C20 113.4(4) . .
C2 P1 C20 114.2(4) . .
C11 P1 C20 99.5(4) . .
O6 P2 C17 117.7(5) . .
O6 P2 C18 113.9(5) . .
C17 P2 C18 100.5(5) . .
O6 P2 C22 111.8(4) . .
C17 P2 C22 97.1(4) . .
C18 P2 C22 114.5(5) . .
C1 O1 C5 121.1(7) . .
C21 O3 C7 122.1(7) . .
C3 O4 C12 119.6(7) . .
C19 O5 C25 118.1(8) . .
O1 C1 C13 115.3(8) . .
O1 C1 C2 123.6(8) . .
C13 C1 C2 121.1(8) . .
C10 C2 C1 117.0(8) . .
C10 C2 P1 123.3(7) . .
C1 C2 P1 119.6(7) . .
O4 C3 C20 126.3(9) . .
O4 C3 C8 114.4(8) . .
C20 C3 C8 119.2(10) . .
C9 C4 C14 115.6(9) . .
C9 C4 C23 122.0(9) . .
C14 C4 C23 122.3(9) . .
O1 C5 C7 116.4(8) . .
O1 C5 C11 123.0(8) . .
C7 C5 C11 120.6(9) . .
C10 C6 C15 116.8(9) . .
C10 C6 C16 120.5(9) . .
C15 C6 C16 122.6(8) . .
O3 C7 C5 116.8(8) . .
O3 C7 C17 123.1(9) . .
C5 C7 C17 120.1(9) . .
C14 C8 C3 120.0(9) . .
C14 C8 H8 120.0 . .
C3 C8 H8 120.0 . .
C20 C9 C4 123.4(9) . .
C20 C9 H9 118.3 . .
C4 C9 H9 118.3 . .
C2 C10 C6 123.1(9) . .
C2 C10 H10 118.5 . .
C6 C10 H10 118.5 . .
C12 C11 C5 119.7(9) . .
C12 C11 P1 119.9(8) . .
C5 C11 P1 120.5(7) . .
O4 C12 C11 123.4(9) . .
O4 C12 C19 116.8(8) . .
C11 C12 C19 119.7(9) . .
C15 C13 C1 119.8(9) . .
C15 C13 H13 120.1 . .
C1 C13 H13 120.1 . .
C8 C14 C4 122.8(10) . .
C8 C14 H14 118.6 . .
C4 C14 H14 118.6 . .
C13 C15 C6 122.2(9) . .
C13 C15 H15 118.9 . .
C6 C15 H15 118.9 . .
C6 C16 C27 110.7(8) . .
C6 C16 C36 112.3(8) . .
C27 C16 C36 107.0(8) . .
C6 C16 C38 109.6(8) . .
C27 C16 C38 108.6(9) . .
C36 C16 C38 108.5(9) . .
C7 C17 C19 118.2(9) . .
C7 C17 P2 123.0(7) . .
C19 C17 P2 118.7(8) . .
C21 C18 C26 118.7(9) . .
C21 C18 P2 120.5(8) . .
C26 C18 P2 120.3(8) . .
C12 C19 O5 118.2(9) . .
C12 C19 C17 120.9(9) . .
O5 C19 C17 120.8(9) . .
C9 C20 C3 119.0(9) . .
C9 C20 P1 124.0(7) . .
C3 C20 P1 116.8(8) . .
O3 C21 C18 126.8(9) . .
O3 C21 C29 113.6(8) . .
C18 C21 C29 119.3(9) . .
C25 C22 C35 117.9(9) . .
C25 C22 P2 116.8(8) . .
C35 C22 P2 124.5(8) . .
C4 C23 C34 112.5(8) . .
C4 C23 C31 112.4(9) . .
C34 C23 C31 107.2(9) . .
C4 C23 C41 106.7(9) . .
C34 C23 C41 108.7(9) . .
C31 C23 C41 109.2(9) . .
C26 C24 C28 116.3(10) . .
C26 C24 C39 120.6(10) . .
C28 C24 C39 122.9(10) . .
C22 C25 O5 124.0(9) . .
C22 C25 C32 121.8(10) . .
O5 C25 C32 114.2(9) . .
C24 C26 C18 123.1(10) . .
C24 C26 H26 118.5 . .
C18 C26 H26 118.5 . .
C16 C27 H27 109.5 . .
C16 C27 H27A 109.5 . .
H27 C27 H27A 109.5 . .
C16 C27 H27B 109.5 . .
H27 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C29 C28 C24 122.8(11) . .
C29 C28 H28 118.6 . .
C24 C28 H28 118.6 . .
C28 C29 C21 119.7(10) . .
C28 C29 H29 120.1 . .
C21 C29 H29 120.1 . .
C35 C30 C33 117.1(10) . .
C35 C30 C42 121.9(10) . .
C33 C30 C42 121.0(10) . .
C23 C31 H31 109.5 . .
C23 C31 H31A 109.5 . .
H31 C31 H31A 109.5 . .
C23 C31 H31B 109.5 . .
H31 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C33 C32 C25 117.4(10) . .
C33 C32 H32 121.3 . .
C25 C32 H32 121.3 . .
C32 C33 C30 123.5(10) . .
C32 C33 H33 118.2 . .
C30 C33 H33 118.2 . .
C23 C34 H34 109.5 . .
C23 C34 H34A 109.5 . .
H34 C34 H34A 109.5 . .
C23 C34 H34B 109.5 . .
H34 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C30 C35 C22 122.3(10) . .
C30 C35 H35 118.9 . .
C22 C35 H35 118.9 . .
C16 C36 H36 109.5 . .
C16 C36 H36A 109.5 . .
H36 C36 H36A 109.5 . .
C16 C36 H36B 109.5 . .
H36 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C43 C37 C40 119.9(13) . .
C43 C37 C46 121.7(14) . .
C40 C37 C46 106.8(13) . .
C16 C38 H38 109.5 . .
C16 C38 H38A 109.5 . .
H38 C38 H38A 109.5 . .
C16 C38 H38B 109.5 . .
H38 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C78 C39 C65 112.5(14) . .
C78 C39 C24 108.2(10) . .
C65 C39 C24 111.5(11) . .
C78 C39 C48 106.5(13) . .
C65 C39 C48 106.4(11) . .
C24 C39 C48 111.6(10) . .
C45 C40 C44 119.1(13) . .
C45 C40 C37 120.7(13) . .
C44 C40 C37 107.4(12) . .
C23 C41 H41 109.5 . .
C23 C41 H41A 109.5 . .
H41 C41 H41A 109.5 . .
C23 C41 H41B 109.5 . .
H41 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C60 C42 C53 108.9(12) . .
C60 C42 C55 109.0(12) . .
C53 C42 C55 111.9(11) . .
C60 C42 C30 111.8(10) . .
C53 C42 C30 107.2(11) . .
C55 C42 C30 108.1(10) . .
C37 C43 C54 120.9(14) . .
C37 C43 C52 118.2(17) . .
C54 C43 C52 109.8(16) . .
C58 C44 C40 120.6(15) . .
C58 C44 C47 119.2(14) . .
C40 C44 C47 108.5(13) . .
C40 C45 C56 120.2(15) . .
C40 C45 C51 118.0(13) . .
C56 C45 C51 109.4(14) . .
C47 C46 C69 123.0(18) . .
C47 C46 C37 109.8(13) . .
C69 C46 C37 117(2) . .
C46 C47 C49 121.3(18) . .
C46 C47 C44 107.5(13) . .
C49 C47 C44 122.0(19) . .
C39 C48 H48 109.5 . .
C39 C48 H48A 109.5 . .
H48 C48 H48A 109.5 . .
C39 C48 H48B 109.5 . .
H48 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C50 C49 C47 116(2) 2_656 .
C50 C49 C70 119(2) 2_656 .
C47 C49 C70 116.9(19) . .
C49 C50 C63 122(2) 2_656 .
C49 C50 C59 120(3) 2_656 .
C63 C50 C59 109(3) . .
C54 C51 C77 118.7(18) . .
C54 C51 C45 119.7(13) . .
C77 C51 C45 107.8(17) . .
C66 C52 C67 120(2) . .
C66 C52 C43 122.5(19) . .
C67 C52 C43 108(2) . .
C42 C53 H53 109.5 . .
C42 C53 H53A 109.5 . .
H53 C53 H53A 109.5 . .
C42 C53 H53B 109.5 . .
H53 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C54 C43 120.8(14) . .
C51 C54 C74 121.9(19) . .
C43 C54 C74 104.8(19) . .
C42 C55 H55 109.5 . .
C42 C55 H55A 109.5 . .
H55 C55 H55A 109.5 . .
C42 C55 H55B 109.5 . .
H55 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C72 C56 C45 119.0(16) . .
C72 C56 C76 122.1(16) . .
C45 C56 C76 104.3(17) . .
Cl1 C57 Cl3 112.6(8) . .
Cl1 C57 Cl2 111.5(8) . .
Cl3 C57 Cl2 109.2(8) . .
Cl1 C57 H57 107.8 . .
Cl3 C57 H57 107.8 . .
Cl2 C57 H57 107.8 . .
C44 C58 C72 119.1(15) . .
C44 C58 C62 117(2) . .
C72 C58 C62 112.1(19) . .
C61 C59 C79 124(2) . .
C61 C59 C50 119(3) . .
C79 C59 C50 104(3) . .
C42 C60 H60 109.5 . .
C42 C60 H60A 109.5 . .
H60 C60 H60A 109.5 . .
C42 C60 H60B 109.5 . .
H60 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C61 C71 122(2) . .
C59 C61 C72 116(2) . .
C71 C61 C72 110(2) . .
C70 C62 C58 126(2) . .
C70 C62 C71 118(2) . .
C58 C62 C71 106(2) . .
C50 C63 C69 122(2) . 2_656
C50 C63 C80 111(2) . 2_656
C69 C63 C80 118(3) 2_656 2_656
C68 C64 C67 115(3) . .
C68 C64 C64 119(3) . 2_656
C67 C64 C64 119(4) . 2_656
C39 C65 H65 109.5 . .
C39 C65 H65A 109.5 . .
H65 C65 H65A 109.5 . .
C39 C65 H65B 109.5 . .
H65 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C75 C66 C52 114(3) . .
C75 C66 C69 123(3) . .
C52 C66 C69 116.8(19) . .
C64 C67 C52 124(3) . .
C64 C67 C74 120(3) . .
C52 C67 C74 108.4(18) . .
C64 C68 C75 122(2) . .
C64 C68 C82 120(3) . .
C75 C68 C82 110(3) . .
C66 C69 C63 116(2) . 2_656
C66 C69 C46 123(2) . .
C63 C69 C46 113(3) 2_656 .
C62 C70 C71 116(3) . 2_656
C62 C70 C49 118.4(18) . .
C71 C70 C49 119(3) 2_656 .
C61 C71 C62 108(2) . .
C61 C71 C70 119(3) . 2_656
C62 C71 C70 125(2) . 2_656
C56 C72 C58 122.1(15) . .
C56 C72 C61 123(2) . .
C58 C72 C61 103.8(19) . .
C75 C73 C80 119(3) . .
C75 C73 C81 110(4) . .
C80 C73 C81 120(4) . .
C82 C74 C67 121(2) 2_656 .
C82 C74 C54 116(3) 2_656 .
C67 C74 C54 109(2) . .
C73 C75 C66 122(4) . .
C73 C75 C68 107(2) . .
C66 C75 C68 123(3) . .
C77 C76 C79 118(3) . .
C77 C76 C56 111.8(15) . .
C79 C76 C56 117(2) . .
C76 C77 C81 124(2) . 2_656
C76 C77 C51 106.7(19) . .
C81 C77 C51 118(2) 2_656 .
C39 C78 H78 109.5 . .
C39 C78 H78A 109.5 . .
H78 C78 H78A 109.5 . .
C39 C78 H78B 109.5 . .
H78 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C76 C79 C59 118(3) . .
C76 C79 C80 117(3) . 2_656
C59 C79 C80 112(2) . 2_656
C73 C80 C79 124(3) . 2_656
C73 C80 C63 121(3) . 2_656
C79 C80 C63 103(3) 2_656 2_656
C82 C81 C77 121(2) . 2_656
C82 C81 C73 109(3) . .
C77 C81 C73 117(4) 2_656 .
C81 C82 C74 124(3) . 2_656
C81 C82 C68 105(3) . .
C74 C82 C68 120(3) 2_656 .
Cl6 C83 Cl5 111(2) . .
Cl6 C83 Cl4 105.7(18) . .
Cl5 C83 Cl4 107.4(19) . .
Cl6 C83 H83 110.9 . .
Cl5 C83 H83 110.9 . .
Cl4 C83 H83 110.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O2 1.472(7) .
P1 C2 1.761(9) .
P1 C11 1.776(10) .
P1 C20 1.789(10) .
P2 O6 1.480(8) .
P2 C17 1.765(11) .
P2 C18 1.767(10) .
P2 C22 1.773(10) .
Cl1 C57 1.728(15) .
Cl2 C57 1.759(14) .
Cl3 C57 1.753(14) .
O1 C1 1.366(11) .
O1 C5 1.367(11) .
O3 C21 1.364(11) .
O3 C7 1.376(12) .
O4 C3 1.366(12) .
O4 C12 1.373(12) .
O5 C19 1.389(12) .
O5 C25 1.398(12) .
C1 C13 1.396(14) .
C1 C2 1.414(13) .
C2 C10 1.401(13) .
C3 C20 1.391(13) .
C3 C8 1.411(14) .
C4 C9 1.399(14) .
C4 C14 1.406(14) .
C4 C23 1.516(15) .
C5 C7 1.379(13) .
C5 C11 1.392(14) .
C6 C10 1.404(14) .
C6 C15 1.409(14) .
C6 C16 1.509(14) .
C7 C17 1.395(14) .
C8 C14 1.355(15) .
C8 H8 0.9500 .
C9 C20 1.376(14) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.380(13) .
C12 C19 1.384(14) .
C13 C15 1.366(14) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C27 1.537(14) .
C16 C36 1.551(14) .
C16 C38 1.552(14) .
C17 C19 1.404(15) .
C18 C21 1.386(14) .
C18 C26 1.412(14) .
C21 C29 1.410(15) .
C22 C25 1.373(15) .
C22 C35 1.408(14) .
C23 C34 1.535(14) .
C23 C31 1.544(15) .
C23 C41 1.544(15) .
C24 C26 1.385(16) .
C24 C28 1.390(15) .
C24 C39 1.520(15) .
Cl4 C83 1.87(3) .
C25 C32 1.406(15) .
C26 H26 0.9500 .
C27 H27 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
Cl5 C83 1.75(3) .
C28 C29 1.381(15) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C35 1.381(15) .
C30 C33 1.382(16) .
C30 C42 1.557(15) .
C31 H31 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C32 C33 1.376(15) .
C32 H32 0.9500 .
C33 H33 0.9500 .
Cl6 C83 1.75(3) .
C34 H34 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C35 H35 0.9500 .
C36 H36 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 C43 1.36(2) .
C37 C40 1.441(18) .
C37 C46 1.45(2) .
C38 H38 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C39 C78 1.480(19) .
C39 C65 1.502(19) .
C39 C48 1.536(18) .
C40 C45 1.382(18) .
C40 C44 1.428(18) .
C41 H41 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 C60 1.520(19) .
C42 C53 1.52(2) .
C42 C55 1.553(18) .
C43 C54 1.42(2) .
C43 C52 1.48(2) .
C44 C58 1.38(2) .
C44 C47 1.46(2) .
C45 C56 1.45(2) .
C45 C51 1.49(2) .
C46 C47 1.38(2) .
C46 C69 1.43(3) .
C47 C49 1.41(2) .
C48 H48 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C49 C50 1.40(3) 2_656
C49 C70 1.47(3) .
C50 C49 1.40(3) 2_656
C50 C63 1.41(3) .
C50 C59 1.47(3) .
C51 C54 1.36(2) .
C51 C77 1.45(2) .
C52 C66 1.40(3) .
C52 C67 1.41(3) .
C53 H53 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C54 C74 1.49(2) .
C55 H55 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C56 C72 1.35(3) .
C56 C76 1.48(3) .
C57 H57 1.0000 .
C58 C72 1.42(3) .
C58 C62 1.42(2) .
C59 C61 1.39(3) .
C59 C79 1.46(4) .
C60 H60 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C61 C71 1.41(3) .
C61 C72 1.46(2) .
C62 C70 1.34(3) .
C62 C71 1.43(3) .
C63 C69 1.42(3) 2_656
C63 C80 1.48(4) 2_656
C64 C68 1.36(4) .
C64 C67 1.37(3) .
C64 C64 1.49(6) 2_656
C65 H65 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C66 C75 1.38(3) .
C66 C69 1.40(3) .
C67 C74 1.43(3) .
C68 C75 1.39(4) .
C68 C82 1.45(3) .
C69 C63 1.42(3) 2_656
C70 C71 1.44(3) 2_656
C71 C70 1.44(3) 2_656
C73 C75 1.34(4) .
C73 C80 1.36(4) .
C73 C81 1.44(4) .
C74 C82 1.35(4) 2_656
C76 C77 1.43(3) .
C76 C79 1.43(3) .
C77 C81 1.43(4) 2_656
C78 H78 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C79 C80 1.46(4) 2_656
C80 C79 1.46(4) 2_656
C80 C63 1.48(4) 2_656
C81 C82 1.35(4) .
C81 C77 1.43(4) 2_656
C82 C74 1.35(4) 2_656
C83 H83 1.0000 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C5 O1 C1 C13 154.4(8) . .
C5 O1 C1 C2 -28.0(12) . .
O1 C1 C2 C10 -178.7(8) . .
C13 C1 C2 C10 -1.2(13) . .
O1 C1 C2 P1 -3.2(12) . .
C13 C1 C2 P1 174.3(7) . .
O2 P1 C2 C10 79.5(8) . .
C11 P1 C2 C10 -157.2(8) . .
C20 P1 C2 C10 -52.4(9) . .
O2 P1 C2 C1 -95.7(8) . .
C11 P1 C2 C1 27.6(8) . .
C20 P1 C2 C1 132.4(7) . .
C12 O4 C3 C20 28.6(14) . .
C12 O4 C3 C8 -153.7(9) . .
C1 O1 C5 C7 -151.4(9) . .
C1 O1 C5 C11 25.4(13) . .
C21 O3 C7 C5 166.4(9) . .
C21 O3 C7 C17 -10.7(14) . .
O1 C5 C7 O3 0.9(13) . .
C11 C5 C7 O3 -176.0(8) . .
O1 C5 C7 C17 178.0(8) . .
C11 C5 C7 C17 1.1(15) . .
O4 C3 C8 C14 -180.0(9) . .
C20 C3 C8 C14 -2.1(14) . .
C14 C4 C9 C20 -0.1(14) . .
C23 C4 C9 C20 -176.0(9) . .
C1 C2 C10 C6 -2.0(13) . .
P1 C2 C10 C6 -177.3(7) . .
C15 C6 C10 C2 3.0(13) . .
C16 C6 C10 C2 179.8(8) . .
O1 C5 C11 C12 -170.5(9) . .
C7 C5 C11 C12 6.2(14) . .
O1 C5 C11 P1 7.8(13) . .
C7 C5 C11 P1 -175.5(8) . .
O2 P1 C11 C12 -90.3(9) . .
C2 P1 C11 C12 148.3(8) . .
C20 P1 C11 C12 31.7(9) . .
O2 P1 C11 C5 91.4(9) . .
C2 P1 C11 C5 -30.1(9) . .
C20 P1 C11 C5 -146.7(8) . .
C3 O4 C12 C11 -26.3(13) . .
C3 O4 C12 C19 149.9(9) . .
C5 C11 C12 O4 170.7(9) . .
P1 C11 C12 O4 -7.7(14) . .
C5 C11 C12 C19 -5.5(15) . .
P1 C11 C12 C19 176.2(8) . .
O1 C1 C13 C15 -179.0(8) . .
C2 C1 C13 C15 3.3(14) . .
C3 C8 C14 C4 1.6(15) . .
C9 C4 C14 C8 -0.5(14) . .
C23 C4 C14 C8 175.4(9) . .
C1 C13 C15 C6 -2.3(14) . .
C10 C6 C15 C13 -0.8(13) . .
C16 C6 C15 C13 -177.5(9) . .
C10 C6 C16 C27 43.0(12) . .
C15 C6 C16 C27 -140.4(9) . .
C10 C6 C16 C36 162.5(9) . .
C15 C6 C16 C36 -20.9(13) . .
C10 C6 C16 C38 -76.8(11) . .
C15 C6 C16 C38 99.8(11) . .
O3 C7 C17 C19 168.2(9) . .
C5 C7 C17 C19 -8.8(14) . .
O3 C7 C17 P2 -8.3(14) . .
C5 C7 C17 P2 174.8(7) . .
O6 P2 C17 C7 -105.2(9) . .
C18 P2 C17 C7 19.0(9) . .
C22 P2 C17 C7 135.6(9) . .
O6 P2 C17 C19 78.4(9) . .
C18 P2 C17 C19 -157.4(8) . .
C22 P2 C17 C19 -40.8(9) . .
O6 P2 C18 C21 111.1(8) . .
C17 P2 C18 C21 -15.7(9) . .
C22 P2 C18 C21 -118.5(8) . .
O6 P2 C18 C26 -59.9(9) . .
C17 P2 C18 C26 173.3(8) . .
C22 P2 C18 C26 70.5(9) . .
O4 C12 C19 O5 -1.7(14) . .
C11 C12 C19 O5 174.7(9) . .
O4 C12 C19 C17 -178.8(9) . .
C11 C12 C19 C17 -2.4(15) . .
C25 O5 C19 C12 -144.5(10) . .
C25 O5 C19 C17 32.6(13) . .
C7 C17 C19 C12 9.5(15) . .
P2 C17 C19 C12 -173.9(8) . .
C7 C17 C19 O5 -167.5(9) . .
P2 C17 C19 O5 9.1(13) . .
C4 C9 C20 C3 -0.5(14) . .
C4 C9 C20 P1 174.4(8) . .
O4 C3 C20 C9 179.2(9) . .
C8 C3 C20 C9 1.6(14) . .
O4 C3 C20 P1 3.9(13) . .
C8 C3 C20 P1 -173.7(7) . .
O2 P1 C20 C9 -80.7(9) . .
C2 P1 C20 C9 51.1(9) . .
C11 P1 C20 C9 155.7(8) . .
O2 P1 C20 C3 94.3(8) . .
C2 P1 C20 C3 -133.9(7) . .
C11 P1 C20 C3 -29.3(8) . .
C7 O3 C21 C18 14.4(15) . .
C7 O3 C21 C29 -170.8(9) . .
C26 C18 C21 O3 172.8(9) . .
P2 C18 C21 O3 1.7(14) . .
C26 C18 C21 C29 -1.7(15) . .
P2 C18 C21 C29 -172.8(8) . .
O6 P2 C22 C25 -82.8(9) . .
C17 P2 C22 C25 40.8(9) . .
C18 P2 C22 C25 145.8(8) . .
O6 P2 C22 C35 86.4(10) . .
C17 P2 C22 C35 -150.0(10) . .
C18 P2 C22 C35 -45.0(11) . .
C9 C4 C23 C34 -157.4(9) . .
C14 C4 C23 C34 27.0(13) . .
C9 C4 C23 C31 -36.2(13) . .
C14 C4 C23 C31 148.2(10) . .
C9 C4 C23 C41 83.5(11) . .
C14 C4 C23 C41 -92.1(11) . .
C35 C22 C25 O5 179.9(10) . .
P2 C22 C25 O5 -10.1(14) . .
C35 C22 C25 C32 -2.3(16) . .
P2 C22 C25 C32 167.6(8) . .
C19 O5 C25 C22 -32.5(14) . .
C19 O5 C25 C32 149.6(9) . .
C28 C24 C26 C18 1.5(16) . .
C39 C24 C26 C18 -174.2(10) . .
C21 C18 C26 C24 0.8(15) . .
P2 C18 C26 C24 172.0(8) . .
C26 C24 C28 C29 -3.0(16) . .
C39 C24 C28 C29 172.6(11) . .
C24 C28 C29 C21 2.2(17) . .
O3 C21 C29 C28 -175.0(9) . .
C18 C21 C29 C28 0.3(16) . .
C22 C25 C32 C33 0.2(16) . .
O5 C25 C32 C33 178.1(10) . .
C25 C32 C33 C30 2.0(17) . .
C35 C30 C33 C32 -1.7(18) . .
C42 C30 C33 C32 179.8(11) . .
C33 C30 C35 C22 -0.6(17) . .
C42 C30 C35 C22 177.8(11) . .
C25 C22 C35 C30 2.6(16) . .
P2 C22 C35 C30 -166.5(9) . .
C26 C24 C39 C78 80.0(15) . .
C28 C24 C39 C78 -95.4(16) . .
C26 C24 C39 C65 -155.7(12) . .
C28 C24 C39 C65 28.9(16) . .
C26 C24 C39 C48 -36.9(16) . .
C28 C24 C39 C48 147.7(12) . .
C43 C37 C40 C45 0.8(18) . .
C46 C37 C40 C45 -143.0(12) . .
C43 C37 C40 C44 141.7(12) . .
C46 C37 C40 C44 -2.1(13) . .
C35 C30 C42 C60 7.5(18) . .
C33 C30 C42 C60 -174.1(12) . .
C35 C30 C42 C53 -111.7(13) . .
C33 C30 C42 C53 66.6(14) . .
C35 C30 C42 C55 127.5(12) . .
C33 C30 C42 C55 -54.1(16) . .
C40 C37 C43 C54 0.1(19) . .
C46 C37 C43 C54 138.4(14) . .
C40 C37 C43 C52 -140.1(13) . .
C46 C37 C43 C52 -1.7(18) . .
C45 C40 C44 C58 0.5(18) . .
C37 C40 C44 C58 -141.2(12) . .
C45 C40 C44 C47 143.2(12) . .
C37 C40 C44 C47 1.5(13) . .
C44 C40 C45 C56 0(2) . .
C37 C40 C45 C56 136.8(14) . .
C44 C40 C45 C51 -137.9(12) . .
C37 C40 C45 C51 -1.3(18) . .
C43 C37 C46 C47 -141.1(13) . .
C40 C37 C46 C47 1.9(14) . .
C43 C37 C46 C69 5.8(18) . .
C40 C37 C46 C69 148.7(12) . .
C69 C46 C47 C49 2(2) . .
C37 C46 C47 C49 146.4(13) . .
C69 C46 C47 C44 -145.5(14) . .
C37 C46 C47 C44 -1.0(14) . .
C58 C44 C47 C46 142.9(13) . .
C40 C44 C47 C46 -0.3(14) . .
C58 C44 C47 C49 -4.2(19) . .
C40 C44 C47 C49 -147.4(13) . .
C46 C47 C49 C50 11(2) . 2_656
C44 C47 C49 C50 153.9(14) . 2_656
C46 C47 C49 C70 -138.4(17) . .
C44 C47 C49 C70 4(2) . .
C40 C45 C51 C54 1.1(18) . .
C56 C45 C51 C54 -141.2(13) . .
C40 C45 C51 C77 140.8(13) . .
C56 C45 C51 C77 -1.5(16) . .
C37 C43 C52 C66 -2(2) . .
C54 C43 C52 C66 -146.2(15) . .
C37 C43 C52 C67 142.9(14) . .
C54 C43 C52 C67 -1.4(17) . .
C77 C51 C54 C43 -135.7(15) . .
C45 C51 C54 C43 0(2) . .
C77 C51 C54 C74 0(2) . .
C45 C51 C54 C74 136.0(15) . .
C37 C43 C54 C51 0(2) . .
C52 C43 C54 C51 142.8(14) . .
C37 C43 C54 C74 -142.9(13) . .
C52 C43 C54 C74 0.2(16) . .
C40 C45 C56 C72 -1(2) . .
C51 C45 C56 C72 140.1(16) . .
C40 C45 C56 C76 -141.4(13) . .
C51 C45 C56 C76 0.0(15) . .
C40 C44 C58 C72 0(2) . .
C47 C44 C58 C72 -139.1(14) . .
C40 C44 C58 C62 140.4(15) . .
C47 C44 C58 C62 2(2) . .
C49 C50 C59 C61 5(3) 2_656 .
C63 C50 C59 C61 -142(2) . .
C49 C50 C59 C79 150.1(19) 2_656 .
C63 C50 C59 C79 2(2) . .
C79 C59 C61 C71 -134(2) . .
C50 C59 C61 C71 3(3) . .
C79 C59 C61 C72 3(3) . .
C50 C59 C61 C72 140.3(18) . .
C44 C58 C62 C70 1(3) . .
C72 C58 C62 C70 144(2) . .
C44 C58 C62 C71 -143.1(16) . .
C72 C58 C62 C71 0.3(19) . .
C49 C50 C63 C69 0(3) 2_656 2_656
C59 C50 C63 C69 147.1(16) . 2_656
C49 C50 C63 C80 -146.3(17) 2_656 2_656
C59 C50 C63 C80 1(2) . 2_656
C67 C52 C66 C75 13(2) . .
C43 C52 C66 C75 154.1(14) . .
C67 C52 C66 C69 -139.5(18) . .
C43 C52 C66 C69 1(2) . .
C68 C64 C67 C52 -12(3) . .
C64 C64 C67 C52 138(2) 2_656 .
C68 C64 C67 C74 -158(2) . .
C64 C64 C67 C74 -8(2) 2_656 .
C66 C52 C67 C64 -1(3) . .
C43 C52 C67 C64 -147.1(18) . .
C66 C52 C67 C74 148.0(17) . .
C43 C52 C67 C74 2.0(19) . .
C67 C64 C68 C75 12(3) . .
C64 C64 C68 C75 -137.9(18) 2_656 .
C67 C64 C68 C82 156.6(17) . .
C64 C64 C68 C82 7(3) 2_656 .
C75 C66 C69 C63 1(3) . 2_656
C52 C66 C69 C63 151.5(16) . 2_656
C75 C66 C69 C46 -147.1(18) . .
C52 C66 C69 C46 3(3) . .
C47 C46 C69 C66 136(2) . .
C37 C46 C69 C66 -7(2) . .
C47 C46 C69 C63 -13(2) . 2_656
C37 C46 C69 C63 -155.6(13) . 2_656
C58 C62 C70 C71 -152.8(17) . 2_656
C71 C62 C70 C71 -13(2) . 2_656
C58 C62 C70 C49 0(3) . .
C71 C62 C70 C49 139.7(17) . .
C50 C49 C70 C62 -150.6(18) 2_656 .
C47 C49 C70 C62 -2(2) . .
C50 C49 C70 C71 1(2) 2_656 2_656
C47 C49 C70 C71 149.6(15) . 2_656
C59 C61 C71 C62 141.6(19) . .
C72 C61 C71 C62 2(2) . .
C59 C61 C71 C70 -9(3) . 2_656
C72 C61 C71 C70 -148.5(16) . 2_656
C70 C62 C71 C61 -148.7(17) . .
C58 C62 C71 C61 -1.4(19) . .
C70 C62 C71 C70 0(2) . 2_656
C58 C62 C71 C70 147.2(17) . 2_656
C45 C56 C72 C58 1(2) . .
C76 C56 C72 C58 134.3(18) . .
C45 C56 C72 C61 -136.1(17) . .
C76 C56 C72 C61 -3(2) . .
C44 C58 C72 C56 -1(2) . .
C62 C58 C72 C56 -143.3(16) . .
C44 C58 C72 C61 143.6(14) . .
C62 C58 C72 C61 0.9(19) . .
C59 C61 C72 C56 0(2) . .
C71 C61 C72 C56 142.1(18) . .
C59 C61 C72 C58 -144.1(17) . .
C71 C61 C72 C58 -2(2) . .
C64 C67 C74 C82 9(3) . 2_656
C52 C67 C74 C82 -141.4(18) . 2_656
C64 C67 C74 C54 148.6(16) . .
C52 C67 C74 C54 -2(2) . .
C51 C54 C74 C82 1(2) . 2_656
C43 C54 C74 C82 142.7(17) . 2_656
C51 C54 C74 C67 -141.0(18) . .
C43 C54 C74 C67 1.1(18) . .
C80 C73 C75 C66 6(3) . .
C81 C73 C75 C66 149(2) . .
C80 C73 C75 C68 -144(2) . .
C81 C73 C75 C68 0(2) . .
C52 C66 C75 C73 -158(2) . .
C69 C66 C75 C73 -7(3) . .
C52 C66 C75 C68 -13(3) . .
C69 C66 C75 C68 138(3) . .
C64 C68 C75 C73 150(2) . .
C82 C68 C75 C73 2(2) . .
C64 C68 C75 C66 1(3) . .
C82 C68 C75 C66 -147(2) . .
C72 C56 C76 C77 -137.0(17) . .
C45 C56 C76 C77 1.6(17) . .
C72 C56 C76 C79 4(3) . .
C45 C56 C76 C79 142.4(17) . .
C79 C76 C77 C81 -1(3) . 2_656
C56 C76 C77 C81 139.5(17) . 2_656
C79 C76 C77 C51 -142.6(15) . .
C56 C76 C77 C51 -2.6(19) . .
C54 C51 C77 C76 142.7(17) . .
C45 C51 C77 C76 2.4(18) . .
C54 C51 C77 C81 -2(2) . 2_656
C45 C51 C77 C81 -142.3(16) . 2_656
C77 C76 C79 C59 137(2) . .
C56 C76 C79 C59 -1(3) . .
C77 C76 C79 C80 -1(2) . 2_656
C56 C76 C79 C80 -139(2) . 2_656
C61 C59 C79 C76 -2(3) . .
C50 C59 C79 C76 -144.8(19) . .
C61 C59 C79 C80 138(2) . 2_656
C50 C59 C79 C80 -5(2) . 2_656
C75 C73 C80 C79 138(2) . 2_656
C81 C73 C80 C79 -1(4) . 2_656
C75 C73 C80 C63 0(4) . 2_656
C81 C73 C80 C63 -139(2) . 2_656
C75 C73 C81 C82 -2(3) . .
C80 C73 C81 C82 141(3) . .
C75 C73 C81 C77 -143(2) . 2_656
C80 C73 C81 C77 0(4) . 2_656
C77 C81 C82 C74 -2(4) 2_656 2_656
C73 C81 C82 C74 -141(2) . 2_656
C77 C81 C82 C68 142.6(18) 2_656 .
C73 C81 C82 C68 3(3) . .
C64 C68 C82 C81 -152(2) . .
C75 C68 C82 C81 -3(3) . .
C64 C68 C82 C74 -6(3) . 2_656
C75 C68 C82 C74 143(2) . 2_656
