#------------------------------------------------------------------------------
#$Date: 2025-11-27 00:19:21 +0100 (Thu 27 de Nov de 2025) $
#$Revision: 303445 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/63/1576322.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_1576322
loop_
_publ_author_name
'Maity, Manik Lal'
'Chandra, Sayan'
'Mahato, Samyadeb'
'Bandyopadhyay, Subhajit'
_publ_section_title
;
 Installation of cationic phosphorus on dimethyldihydropyrene
 photoswitches: expanding the atomic repertoire towards far-red
 photoswitching in water.
;
_journal_issue                   46
_journal_name_full               'Chemical science'
_journal_page_first              21991
_journal_page_last               22001
_journal_paper_doi               10.1039/d5sc06168g
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '1(C37.96 H35 O P)'
_chemical_formula_sum            'C37.96 H35 O P'
_chemical_formula_weight         538.15
_chemical_name_systematic        SB-MLM-DHPP2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-03-03
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-04-16 deposited with the CCDC.	2025-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                101.427(2)
_cell_angle_beta                 90.026(2)
_cell_angle_gamma                115.072(2)
_cell_formula_units_Z            4
_cell_length_a                   10.8852(5)
_cell_length_b                   12.4834(6)
_cell_length_c                   25.1186(12)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.277
_cell_measurement_theta_min      2.494
_cell_volume                     3016.6(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            68550
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_min         2.098
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1038 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.8722.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       block
_exptl_crystal_F_000             1143
_exptl_crystal_preparation       'dissolve in acetonitrile'
_exptl_crystal_recrystallization_method 'slow evaporation in acetonitrile'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.578
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         14930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0841
_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)+(0.1031P)²+6.0166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2276
_refine_ls_wR_factor_ref         0.2374
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12488
_reflns_number_total             14930
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc06168g2.cif
_cod_data_source_block           sbmlmdhpp2
_cod_database_code               1576322
_shelxl_version_number           2013-4
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C01X(0.66) C01Y(0.66) C01Z(0.66) C023(0.66) C025(0.66) C026(0.66)
 C027(0.66) C028(0.66) C5(0.33) C9(0.33) C6(0.33) C8(0.33) C7(0.33) C4(0.33)
 C10(0.33) C11(0.33)
3.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J),
 C00L(H00L), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C014(H014), C016(H016), C017(H017), C018(H018), C019(H019),
 C01A(H01J), C01B(H01K), C01D(H01O), C01E(H01P), C01L(H01L), C01M(H01M),
 C01N(H01N), C01R(H01Z), C01S(H01), C01T(H1)
3.b Idealised Me refined as rotating group:
 C01J(H01A,H01B,H01C), C01K(H01Q,H01R,H01S), C01O(H01T,H01U,H01V), C01P(H01W,
 H01X,H01Y), C01Q(H01D,H01E,H01F), C01U(H2,H,HA), C01V(H01G,H01H,H01I),
 C020(H02A,H02B,H02C), C022(H02D,H02E,H02F), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C),
 C3(H3A,H3B,H3C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.12762(7) 0.59181(6) 0.33245(3) 0.02023(16) Uani 1 1 d . . . . .
P002 P 0.54424(7) 0.40826(6) 0.17190(3) 0.02017(16) Uani 1 1 d . . . . .
O003 O 0.4133(2) 0.39115(19) 0.19465(8) 0.0302(5) Uani 1 1 d . . . . .
O004 O 0.0062(2) 0.6053(2) 0.31395(8) 0.0298(4) Uani 1 1 d . . . . .
C005 C 0.1729(3) 0.6378(2) 0.40554(10) 0.0191(5) Uani 1 1 d . . . . .
C006 C 0.6709(3) 0.5636(2) 0.19077(10) 0.0196(5) Uani 1 1 d . . . . .
C007 C 0.1077(3) 0.4377(2) 0.31259(10) 0.0205(5) Uani 1 1 d . . . . .
C008 C 0.2035(3) 0.5649(2) 0.43339(10) 0.0200(5) Uani 1 1 d . . . . .
H008 H 0.1919 0.4872 0.4140 0.024 Uiso 1 1 calc R U . . .
C009 C 0.6413(3) 0.4341(2) 0.07021(10) 0.0193(5) Uani 1 1 d . . . . .
H009 H 0.7084 0.5103 0.0896 0.023 Uiso 1 1 calc R U . . .
C00A C 0.3165(3) 0.7612(3) 0.57696(10) 0.0239(5) Uani 1 1 d . . . . .
C00B C 0.4310(3) 0.2524(2) 0.07049(10) 0.0217(5) Uani 1 1 d . . . . .
C00C C 0.2512(3) 0.6015(2) 0.48920(10) 0.0231(5) Uani 1 1 d . . . . .
C00D C 0.6129(3) 0.3138(2) 0.19442(10) 0.0248(5) Uani 1 1 d . . . . .
C00E C 0.1848(3) 0.7538(2) 0.43357(10) 0.0217(5) Uani 1 1 d . . . . .
C00F C -0.0048(3) 0.3486(3) 0.33056(10) 0.0234(5) Uani 1 1 d . . . . .
H00F H -0.0651 0.3711 0.3523 0.028 Uiso 1 1 calc R U . . .
C00G C 0.1928(3) 0.4030(3) 0.27962(11) 0.0249(5) Uani 1 1 d . . . . .
H00G H 0.2689 0.4624 0.2673 0.030 Uiso 1 1 calc R U . . .
C00H C 0.6479(3) 0.6502(3) 0.17025(10) 0.0238(5) Uani 1 1 d . . . . .
H00H H 0.5692 0.6257 0.1460 0.029 Uiso 1 1 calc R U . . .
C00I C 0.5358(3) 0.3643(2) 0.09827(10) 0.0192(5) Uani 1 1 d . . . . .
C00J C 0.7856(3) 0.6009(3) 0.22744(11) 0.0240(5) Uani 1 1 d . . . . .
H00J H 0.8030 0.5428 0.2414 0.029 Uiso 1 1 calc R U . . .
C00K C 0.5548(3) 0.2374(3) -0.07301(10) 0.0233(5) Uani 1 1 d . . . . .
C00L C 0.3478(3) 0.0542(3) -0.07293(11) 0.0253(5) Uani 1 1 d . . . . .
H00L H 0.2827 -0.0228 -0.0924 0.030 Uiso 1 1 calc R U . . .
C00M C 0.2793(3) 0.6863(2) 0.30496(10) 0.0239(5) Uani 1 1 d . . . . .
C00N C 0.6515(3) 0.3959(2) 0.01479(10) 0.0225(5) Uani 1 1 d . . . . .
C00O C 0.7389(3) 0.7716(3) 0.18490(11) 0.0270(6) Uani 1 1 d . . . . .
H00O H 0.7241 0.8297 0.1698 0.032 Uiso 1 1 calc R U . . .
C00P C 0.3253(3) 0.1753(3) 0.09475(10) 0.0228(5) Uani 1 1 d . . . . .
H00P H 0.3189 0.2003 0.1325 0.027 Uiso 1 1 calc R U . . .
C00Q C 0.3437(3) 0.6815(3) 0.60195(10) 0.0255(5) Uani 1 1 d . . . . .
H00Q H 0.3742 0.7062 0.6397 0.031 Uiso 1 1 calc R U . . .
C00R C 0.7544(3) 0.4644(3) -0.01369(10) 0.0230(5) Uani 1 1 d . . . . .
H00R H 0.8222 0.5407 0.0052 0.028 Uiso 1 1 calc R U . . .
C00S C 0.1669(3) 0.2814(3) 0.26459(12) 0.0286(6) Uani 1 1 d . . . . .
H00S H 0.2244 0.2579 0.2415 0.034 Uiso 1 1 calc R U . . .
C00T C 0.3289(3) 0.8742(3) 0.60394(11) 0.0264(6) Uani 1 1 d . . . . .
H00T H 0.3584 0.9011 0.6418 0.032 Uiso 1 1 calc R U . . .
C00U C 0.2994(3) 0.9499(3) 0.57716(11) 0.0257(5) Uani 1 1 d . . . . .
H00U H 0.3134 1.0280 0.5969 0.031 Uiso 1 1 calc R U . . .
C00V C 0.2265(3) 0.0616(3) 0.06615(11) 0.0252(5) Uani 1 1 d . . . . .
C00W C -0.0276(3) 0.2284(3) 0.31665(11) 0.0259(6) Uani 1 1 d . . . . .
H00W H -0.1016 0.1689 0.3299 0.031 Uiso 1 1 calc R U . . .
C00X C 0.3280(3) 0.5676(3) 0.57378(11) 0.0246(5) Uani 1 1 d . . . . .
C00Y C 0.8740(3) 0.7232(3) 0.24334(12) 0.0294(6) Uani 1 1 d . . . . .
H00Y H 0.9501 0.7489 0.2692 0.035 Uiso 1 1 calc R U . . .
C00Z C 0.0575(3) 0.1945(3) 0.28330(11) 0.0275(6) Uani 1 1 d . . . . .
H00Z H 0.0408 0.1117 0.2733 0.033 Uiso 1 1 calc R U . . .
C010 C 0.1612(3) 0.8343(3) 0.40948(11) 0.0230(5) Uani 1 1 d . . . . .
H010 H 0.1310 0.8104 0.3717 0.028 Uiso 1 1 calc R U . . .
C011 C 0.4533(3) 0.1253(3) -0.10022(11) 0.0258(6) Uani 1 1 d . . . . .
H011 H 0.4561 0.0969 -0.1380 0.031 Uiso 1 1 calc R U . . .
C012 C 0.2502(3) 0.9135(3) 0.52243(11) 0.0267(6) Uani 1 1 d . . . . .
C013 C 0.1799(3) 0.9514(3) 0.43833(12) 0.0264(6) Uani 1 1 d . . . . .
C014 C 0.4078(3) 0.6976(3) 0.32003(11) 0.0288(6) Uani 1 1 d . . . . .
H014 H 0.4180 0.6535 0.3451 0.035 Uiso 1 1 calc R U . . .
C015 C 0.3348(3) 0.0927(3) -0.01799(11) 0.0267(6) Uani 1 1 d . . . . .
C016 C 0.2230(3) 0.9881(3) 0.49355(12) 0.0276(6) Uani 1 1 d . . . . .
H016 H 0.2346 1.0661 0.5125 0.033 Uiso 1 1 calc R U . . .
C017 C 0.2802(3) 0.5297(3) 0.51740(10) 0.0230(5) Uani 1 1 d . . . . .
H017 H 0.2678 0.4515 0.4984 0.028 Uiso 1 1 calc R U . . .
C018 C 0.2652(4) 0.7534(3) 0.26900(11) 0.0315(6) Uani 1 1 d . . . . .
H018 H 0.1775 0.7457 0.2584 0.038 Uiso 1 1 calc R U . . .
C019 C 0.8516(3) 0.8081(3) 0.22162(12) 0.0292(6) Uani 1 1 d . . . . .
H019 H 0.9137 0.8914 0.2319 0.035 Uiso 1 1 calc R U . . .
C01A C 0.7339(3) 0.3113(3) 0.17752(12) 0.0302(6) Uani 1 1 d . . . . .
H01J H 0.7854 0.3639 0.1550 0.036 Uiso 1 1 calc R U . . .
C01B C 0.2337(3) 0.0230(3) 0.01074(11) 0.0262(6) Uani 1 1 d . . . . .
H01K H 0.1668 -0.0540 -0.0081 0.031 Uiso 1 1 calc R U . . .
C01C C 0.1538(3) 1.0329(3) 0.40603(12) 0.0304(6) Uani 1 1 d . . . . .
C01D C 0.5371(4) 0.2349(3) 0.22665(11) 0.0350(7) Uani 1 1 d . . . . .
H01O H 0.4547 0.2355 0.2387 0.042 Uiso 1 1 calc R U . . .
C01E C 0.6608(3) 0.3128(3) -0.09786(10) 0.0254(5) Uani 1 1 d . . . . .
H01P H 0.6655 0.2876 -0.1358 0.031 Uiso 1 1 calc R U . . .
C01F C 0.7618(3) 0.4251(3) -0.06942(10) 0.0246(5) Uani 1 1 d . . . . .
C01G C 0.3626(3) 0.4836(3) 0.60118(11) 0.0288(6) Uani 1 1 d . . . . .
C01H C 0.8766(3) 0.4996(3) -0.10035(11) 0.0304(6) Uani 1 1 d . . . . .
C01I C 0.1173(3) -0.0166(3) 0.09858(12) 0.0288(6) Uani 1 1 d . . . . .
C01J C 0.0048(4) 0.9707(3) 0.38227(14) 0.0360(7) Uani 1 1 d . . . . .
H01A H -0.0143 0.8916 0.3589 0.054 Uiso 1 1 calc R U . . .
H01B H -0.0123 1.0212 0.3607 0.054 Uiso 1 1 calc R U . . .
H01C H -0.0545 0.9595 0.4120 0.054 Uiso 1 1 calc R U . . .
C01K C 0.0358(3) 0.0528(3) 0.12308(13) 0.0358(7) Uani 1 1 d . . . . .
H01Q H 0.0969 0.1284 0.1481 0.054 Uiso 1 1 calc R U . . .
H01R H -0.0358 0.0028 0.1431 0.054 Uiso 1 1 calc R U . . .
H01S H -0.0058 0.0714 0.0937 0.054 Uiso 1 1 calc R U . . .
C01L C 0.5210(4) 0.7732(3) 0.29852(14) 0.0376(7) Uani 1 1 d . . . . .
H01L H 0.6087 0.7793 0.3077 0.045 Uiso 1 1 calc R U . . .
C01M C 0.3792(4) 0.8312(3) 0.24876(13) 0.0391(8) Uani 1 1 d . . . . .
H01M H 0.3699 0.8781 0.2249 0.047 Uiso 1 1 calc R U . . .
C01N C 0.5039(4) 0.8406(3) 0.26295(14) 0.0421(9) Uani 1 1 d . . . . .
H01N H 0.5813 0.8938 0.2486 0.050 Uiso 1 1 calc R U . . .
C01O C 0.0178(4) -0.1374(3) 0.06267(14) 0.0417(8) Uani 1 1 d . . . . .
H01T H -0.0257 -0.1222 0.0327 0.062 Uiso 1 1 calc R U . . .
H01U H -0.0520 -0.1829 0.0846 0.062 Uiso 1 1 calc R U . . .
H01V H 0.0674 -0.1846 0.0477 0.062 Uiso 1 1 calc R U . . .
C01P C 0.1872(4) -0.0424(3) 0.14444(14) 0.0398(8) Uani 1 1 d . . . . .
H01W H 0.2438 -0.0819 0.1287 0.060 Uiso 1 1 calc R U . . .
H01X H 0.1179 -0.0957 0.1641 0.060 Uiso 1 1 calc R U . . .
H01Y H 0.2446 0.0340 0.1698 0.060 Uiso 1 1 calc R U . . .
C01Q C 0.2467(4) 1.0519(3) 0.35925(15) 0.0414(8) Uani 1 1 d . . . . .
H01D H 0.3422 1.0901 0.3744 0.062 Uiso 1 1 calc R U . . .
H01E H 0.2306 1.1044 0.3386 0.062 Uiso 1 1 calc R U . . .
H01F H 0.2264 0.9734 0.3350 0.062 Uiso 1 1 calc R U . . .
C01R C 0.7805(4) 0.2327(3) 0.19328(15) 0.0407(8) Uani 1 1 d . . . . .
H01Z H 0.8644 0.2335 0.1824 0.049 Uiso 1 1 calc R U . . .
C01S C 0.5832(4) 0.1543(3) 0.24121(14) 0.0488(11) Uani 1 1 d . . . . .
H01 H 0.5305 0.0994 0.2627 0.059 Uiso 1 1 calc R U . . .
C01T C 0.7037(4) 0.1536(3) 0.22485(16) 0.0488(10) Uani 1 1 d . . . . .
H1 H 0.7340 0.0990 0.2352 0.059 Uiso 1 1 calc R U . . .
C01U C 0.9808(4) 0.6144(4) -0.06421(14) 0.0456(9) Uani 1 1 d . . . . .
H2 H 0.9378 0.6676 -0.0497 0.068 Uiso 1 1 calc R U . . .
H H 1.0550 0.6559 -0.0855 0.068 Uiso 1 1 calc R U . . .
HA H 1.0176 0.5945 -0.0339 0.068 Uiso 1 1 calc R U . . .
C01V C 0.1810(5) 1.1564(3) 0.44132(16) 0.0519(10) Uani 1 1 d . . . . .
H01G H 0.1202 1.1457 0.4706 0.078 Uiso 1 1 calc R U . . .
H01H H 0.1644 1.2056 0.4188 0.078 Uiso 1 1 calc R U . . .
H01I H 0.2760 1.1974 0.4573 0.078 Uiso 1 1 calc R U . . .
C01X C 0.5640(5) 0.2637(4) -0.01125(15) 0.0192(7) Uani 0.66 1 d . . P A 1
C01Y C 0.3022(5) 0.7358(4) 0.51535(16) 0.0214(8) Uani 0.66 1 d . . P B -1
C01Z C 0.4222(4) 0.2282(4) 0.00766(15) 0.0195(7) Uani 0.66 1 d . . P A 2
C020 C 0.9532(4) 0.4188(4) -0.12285(17) 0.0477(9) Uani 1 1 d . . . . .
H02A H 0.9951 0.4044 -0.0921 0.072 Uiso 1 1 calc R U . . .
H02B H 1.0240 0.4610 -0.1452 0.072 Uiso 1 1 calc R U . . .
H02C H 0.8878 0.3411 -0.1451 0.072 Uiso 1 1 calc R U . . .
C022 C 0.8192(4) 0.5249(4) -0.14810(16) 0.0540(11) Uani 1 1 d . . . . .
H02D H 0.7516 0.4485 -0.1706 0.081 Uiso 1 1 calc R U . . .
H02E H 0.8928 0.5644 -0.1700 0.081 Uiso 1 1 calc R U . . .
H02F H 0.7756 0.5783 -0.1350 0.081 Uiso 1 1 calc R U . . .
C023 C 0.3553(5) 0.3060(4) -0.01006(18) 0.0228(8) Uani 0.66 1 d . . P A 2
C025 C 0.1997(5) 0.7780(4) 0.49673(16) 0.0211(8) Uani 0.66 1 d . . P B -2
C026 C 0.0554(5) 0.7053(5) 0.5149(2) 0.0268(9) Uani 0.66 1 d . . P B -2
C027 C 0.6341(5) 0.1876(4) 0.00742(18) 0.0248(8) Uani 0.66 1 d . . P A 1
C028 C 0.4452(4) 0.8064(4) 0.49644(19) 0.0270(9) Uani 0.66 1 d . . P B -1
C1 C 0.4085(5) 0.5333(4) 0.66179(14) 0.0474(9) Uani 1 1 d . . . . .
H1A H 0.4932 0.6080 0.6669 0.071 Uiso 1 1 calc R U . . .
H1B H 0.4241 0.4732 0.6771 0.071 Uiso 1 1 calc R U . . .
H1C H 0.3378 0.5507 0.6804 0.071 Uiso 1 1 calc R U . . .
C2 C 0.2309(4) 0.3595(3) 0.59672(16) 0.0453(8) Uani 1 1 d . . . . .
H2A H 0.1592 0.3752 0.6154 0.068 Uiso 1 1 calc R U . . .
H2B H 0.2533 0.3052 0.6139 0.068 Uiso 1 1 calc R U . . .
H2C H 0.1989 0.3215 0.5582 0.068 Uiso 1 1 calc R U . . .
C3 C 0.4697(5) 0.4548(4) 0.57113(15) 0.0505(10) Uani 1 1 d . . . . .
H3A H 0.4366 0.4198 0.5325 0.076 Uiso 1 1 calc R U . . .
H3B H 0.4878 0.3967 0.5870 0.076 Uiso 1 1 calc R U . . .
H3C H 0.5539 0.5295 0.5745 0.076 Uiso 1 1 calc R U . . .
C5 C 0.4654(9) 0.1951(8) 0.0169(3) 0.0192(14) Uani 0.33 1 d . . P A 1
C9 C 0.5179(9) 0.2915(8) -0.0174(3) 0.0191(15) Uani 0.33 1 d . . P A 2
C6 C 0.2245(9) 0.7088(7) 0.5204(3) 0.0160(13) Uani 0.33 1 d . . P B -2
C8 C 0.2747(9) 0.8075(7) 0.4869(3) 0.0146(13) Uani 0.33 1 d . . P B -1
C7 C 0.4103(10) 0.3386(8) -0.0277(4) 0.0214(15) Uani 0.33 1 d . . P A 2
C4 C 0.5724(10) 0.1500(8) 0.0286(4) 0.0256(16) Uani 0.33 1 d . . P A 1
C10 C 0.0722(8) 0.6684(8) 0.5307(3) 0.0200(15) Uani 0.33 1 d . . P B -2
C11 C 0.4252(7) 0.8454(8) 0.4754(3) 0.0193(14) Uani 0.33 1 d . . P B -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'
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
O004 P001 C005 114.75(12) . . ?
O004 P001 C007 112.51(12) . . ?
O004 P001 C00M 111.58(13) . . ?
C007 P001 C005 106.26(12) . . ?
C007 P001 C00M 107.36(12) . . ?
C00M P001 C005 103.72(12) . . ?
O003 P002 C006 112.26(12) . . ?
O003 P002 C00D 111.35(13) . . ?
O003 P002 C00I 115.74(12) . . ?
C006 P002 C00D 108.18(13) . . ?
C006 P002 C00I 106.13(11) . . ?
C00D P002 C00I 102.48(12) . . ?
C008 C005 P001 120.62(19) . . ?
C008 C005 C00E 120.5(2) . . ?
C00E C005 P001 118.75(19) . . ?
C00H C006 P002 117.9(2) . . ?
C00H C006 C00J 119.3(2) . . ?
C00J C006 P002 122.7(2) . . ?
C00F C007 P001 116.7(2) . . ?
C00G C007 P001 124.0(2) . . ?
C00G C007 C00F 119.3(3) . . ?
C005 C008 H008 118.6 . . ?
C005 C008 C00C 122.7(2) . . ?
C00C C008 H008 118.6 . . ?
C00I C009 H009 118.7 . . ?
C00N C009 H009 118.7 . . ?
C00N C009 C00I 122.6(2) . . ?
C00Q C00A C01Y 118.0(3) . . ?
C00Q C00A C6 118.9(4) . . ?
C00T C00A C00Q 124.4(2) . . ?
C00T C00A C01Y 116.3(3) . . ?
C00T C00A C6 114.0(4) . . ?
C00I C00B C01Z 115.8(2) . . ?
C00I C00B C5 115.2(4) . . ?
C00P C00B C00I 124.9(2) . . ?
C00P C00B C01Z 118.3(3) . . ?
C00P C00B C5 116.3(4) . . ?
C008 C00C C01Y 117.0(3) . . ?
C008 C00C C6 113.7(3) . . ?
C017 C00C C008 123.3(2) . . ?
C017 C00C C01Y 118.3(3) . . ?
C017 C00C C6 120.3(3) . . ?
C01A C00D P002 122.4(2) . . ?
C01D C00D P002 118.5(3) . . ?
C01D C00D C01A 118.9(3) . . ?
C005 C00E C025 115.7(2) . . ?
C005 C00E C8 115.3(3) . . ?
C010 C00E C005 125.0(2) . . ?
C010 C00E C025 118.3(3) . . ?
C010 C00E C8 116.2(4) . . ?
C007 C00F H00F 119.9 . . ?
C00W C00F C007 120.1(2) . . ?
C00W C00F H00F 119.9 . . ?
C007 C00G H00G 119.9 . . ?
C007 C00G C00S 120.2(3) . . ?
C00S C00G H00G 119.9 . . ?
C006 C00H H00H 119.7 . . ?
C00O C00H C006 120.6(3) . . ?
C00O C00H H00H 119.7 . . ?
C009 C00I P002 119.79(19) . . ?
C009 C00I C00B 120.5(2) . . ?
C00B C00I P002 119.26(18) . . ?
C006 C00J H00J 120.1 . . ?
C00Y C00J C006 119.8(3) . . ?
C00Y C00J H00J 120.1 . . ?
C011 C00K C01X 116.4(3) . . ?
C011 C00K C9 114.3(4) . . ?
C01E C00K C011 124.1(2) . . ?
C01E C00K C01X 118.2(3) . . ?
C01E C00K C9 119.0(4) . . ?
C011 C00L H00L 118.9 . . ?
C015 C00L H00L 118.9 . . ?
C015 C00L C011 122.2(3) . . ?
C014 C00M P001 122.5(2) . . ?
C014 C00M C018 119.7(3) . . ?
C018 C00M P001 117.7(2) . . ?
C009 C00N C01X 116.9(2) . . ?
C009 C00N C9 114.7(4) . . ?
C00R C00N C009 123.3(2) . . ?
C00R C00N C01X 118.5(2) . . ?
C00R C00N C9 119.5(3) . . ?
C00H C00O H00O 120.1 . . ?
C00H C00O C019 119.8(3) . . ?
C019 C00O H00O 120.1 . . ?
C00B C00P H00P 118.4 . . ?
C00B C00P C00V 123.2(2) . . ?
C00V C00P H00P 118.4 . . ?
C00A C00Q H00Q 118.6 . . ?
C00X C00Q C00A 122.9(2) . . ?
C00X C00Q H00Q 118.6 . . ?
C00N C00R H00R 118.8 . . ?
C00N C00R C01F 122.4(2) . . ?
C01F C00R H00R 118.8 . . ?
C00G C00S H00S 119.9 . . ?
C00Z C00S C00G 120.2(3) . . ?
C00Z C00S H00S 119.9 . . ?
C00A C00T H00T 118.9 . . ?
C00A C00T C00U 122.1(2) . . ?
C00U C00T H00T 118.9 . . ?
C00T C00U H00U 119.2 . . ?
C012 C00U C00T 121.6(3) . . ?
C012 C00U H00U 119.2 . . ?
C00P C00V C01I 117.7(2) . . ?
C01B C00V C00P 119.5(2) . . ?
C01B C00V C01I 122.8(2) . . ?
C00F C00W H00W 119.9 . . ?
C00F C00W C00Z 120.1(3) . . ?
C00Z C00W H00W 119.9 . . ?
C00Q C00X C017 118.7(2) . . ?
C00Q C00X C01G 122.2(2) . . ?
C017 C00X C01G 119.1(2) . . ?
C00J C00Y H00Y 119.9 . . ?
C019 C00Y C00J 120.3(3) . . ?
C019 C00Y H00Y 119.9 . . ?
C00S C00Z C00W 120.1(3) . . ?
C00S C00Z H00Z 120.0 . . ?
C00W C00Z H00Z 120.0 . . ?
C00E C010 H010 118.3 . . ?
C00E C010 C013 123.4(2) . . ?
C013 C010 H010 118.3 . . ?
C00K C011 H011 119.4 . . ?
C00L C011 C00K 121.3(2) . . ?
C00L C011 H011 119.4 . . ?
C00U C012 C016 123.4(3) . . ?
C00U C012 C025 116.2(3) . . ?
C00U C012 C8 117.2(3) . . ?
C016 C012 C025 119.5(3) . . ?
C016 C012 C8 115.9(3) . . ?
C010 C013 C01C 117.8(2) . . ?
C016 C013 C010 119.5(3) . . ?
C016 C013 C01C 122.6(3) . . ?
C00M C014 H014 120.0 . . ?
C01L C014 C00M 120.0(3) . . ?
C01L C014 H014 120.0 . . ?
C00L C015 C01Z 116.2(3) . . ?
C00L C015 C5 116.6(4) . . ?
C01B C015 C00L 123.7(3) . . ?
C01B C015 C01Z 119.2(3) . . ?
C01B C015 C5 116.2(4) . . ?
C012 C016 H016 119.0 . . ?
C013 C016 C012 122.0(3) . . ?
C013 C016 H016 119.0 . . ?
C00C C017 C00X 122.8(3) . . ?
C00C C017 H017 118.6 . . ?
C00X C017 H017 118.6 . . ?
C00M C018 H018 120.1 . . ?
C01M C018 C00M 119.9(3) . . ?
C01M C018 H018 120.1 . . ?
C00O C019 C00Y 120.2(3) . . ?
C00O C019 H019 119.9 . . ?
C00Y C019 H019 119.9 . . ?
C00D C01A H01J 119.5 . . ?
C00D C01A C01R 121.0(3) . . ?
C01R C01A H01J 119.5 . . ?
C00V C01B H01K 118.8 . . ?
C015 C01B C00V 122.5(3) . . ?
C015 C01B H01K 118.8 . . ?
C013 C01C C01Q 109.3(2) . . ?
C01J C01C C013 108.8(3) . . ?
C01J C01C C01Q 109.4(3) . . ?
C01V C01C C013 112.5(3) . . ?
C01V C01C C01J 108.2(3) . . ?
C01V C01C C01Q 108.6(3) . . ?
C00D C01D H01O 120.2 . . ?
C00D C01D C01S 119.6(4) . . ?
C01S C01D H01O 120.2 . . ?
C00K C01E H01P 118.6 . . ?
C00K C01E C01F 122.9(2) . . ?
C01F C01E H01P 118.6 . . ?
C00R C01F C01E 119.1(2) . . ?
C00R C01F C01H 122.2(2) . . ?
C01E C01F C01H 118.7(2) . . ?
C00X C01G C2 109.4(3) . . ?
C1 C01G C00X 113.8(3) . . ?
C1 C01G C2 105.9(3) . . ?
C3 C01G C00X 109.2(2) . . ?
C3 C01G C1 110.8(3) . . ?
C3 C01G C2 107.5(3) . . ?
C01F C01H C020 106.7(3) . . ?
C01U C01H C01F 112.8(2) . . ?
C01U C01H C020 106.8(3) . . ?
C022 C01H C01F 110.3(3) . . ?
C022 C01H C01U 111.7(3) . . ?
C022 C01H C020 108.2(3) . . ?
C00V C01I C01P 109.1(2) . . ?
C01K C01I C00V 108.8(3) . . ?
C01K C01I C01P 109.9(3) . . ?
C01O C01I C00V 112.1(2) . . ?
C01O C01I C01K 108.2(3) . . ?
C01O C01I C01P 108.7(3) . . ?
C01C C01J H01A 109.5 . . ?
C01C C01J H01B 109.5 . . ?
C01C C01J H01C 109.5 . . ?
H01A C01J H01B 109.5 . . ?
H01A C01J H01C 109.5 . . ?
H01B C01J H01C 109.5 . . ?
C01I C01K H01Q 109.5 . . ?
C01I C01K H01R 109.5 . . ?
C01I C01K H01S 109.5 . . ?
H01Q C01K H01R 109.5 . . ?
H01Q C01K H01S 109.5 . . ?
H01R C01K H01S 109.5 . . ?
C014 C01L H01L 120.5 . . ?
C014 C01L C01N 118.9(3) . . ?
C01N C01L H01L 120.5 . . ?
C018 C01M H01M 119.9 . . ?
C01N C01M C018 120.1(3) . . ?
C01N C01M H01M 119.9 . . ?
C01L C01N H01N 119.4 . . ?
C01M C01N C01L 121.2(3) . . ?
C01M C01N H01N 119.4 . . ?
C01I C01O H01T 109.5 . . ?
C01I C01O H01U 109.5 . . ?
C01I C01O H01V 109.5 . . ?
H01T C01O H01U 109.5 . . ?
H01T C01O H01V 109.5 . . ?
H01U C01O H01V 109.5 . . ?
C01I C01P H01W 109.5 . . ?
C01I C01P H01X 109.5 . . ?
C01I C01P H01Y 109.5 . . ?
H01W C01P H01X 109.5 . . ?
H01W C01P H01Y 109.5 . . ?
H01X C01P H01Y 109.5 . . ?
C01C C01Q H01D 109.5 . . ?
C01C C01Q H01E 109.5 . . ?
C01C C01Q H01F 109.5 . . ?
H01D C01Q H01E 109.5 . . ?
H01D C01Q H01F 109.5 . . ?
H01E C01Q H01F 109.5 . . ?
C01A C01R H01Z 120.2 . . ?
C01T C01R C01A 119.6(4) . . ?
C01T C01R H01Z 120.2 . . ?
C01D C01S H01 119.5 . . ?
C01T C01S C01D 121.0(3) . . ?
C01T C01S H01 119.5 . . ?
C01R C01T H1 120.1 . . ?
C01S C01T C01R 119.9(3) . . ?
C01S C01T H1 120.1 . . ?
C01H C01U H2 109.5 . . ?
C01H C01U H 109.5 . . ?
C01H C01U HA 109.5 . . ?
H2 C01U H 109.5 . . ?
H2 C01U HA 109.5 . . ?
H C01U HA 109.5 . . ?
C01C C01V H01G 109.5 . . ?
C01C C01V H01H 109.5 . . ?
C01C C01V H01I 109.5 . . ?
H01G C01V H01H 109.5 . . ?
H01G C01V H01I 109.5 . . ?
H01H C01V H01I 109.5 . . ?
C00K C01X C00N 113.1(3) . . ?
C00K C01X C027 106.7(3) . . ?
C00K C01X C4 121.3(4) . . ?
C00N C01X C027 107.4(3) . . ?
C00N C01X C4 115.1(4) . . ?
C027 C01X C4 27.1(3) . . ?
C5 C01X C00K 122.6(4) . . ?
C5 C01X C00N 119.0(4) . . ?
C5 C01X C027 79.7(5) . . ?
C5 C01X C4 52.8(5) . . ?
C00A C01Y C00C 112.8(3) . . ?
C00A C01Y C028 107.9(4) . . ?
C00A C01Y C11 122.1(4) . . ?
C00C C01Y C028 108.7(3) . . ?
C00C C01Y C11 115.6(4) . . ?
C028 C01Y C11 26.5(3) . . ?
C8 C01Y C00A 122.6(4) . . ?
C8 C01Y C00C 118.2(4) . . ?
C8 C01Y C028 79.4(5) . . ?
C8 C01Y C11 53.0(5) . . ?
C00B C01Z C015 111.2(3) . . ?
C00B C01Z C023 107.0(3) . . ?
C00B C01Z C7 120.2(4) . . ?
C015 C01Z C023 109.9(3) . . ?
C015 C01Z C7 117.3(4) . . ?
C023 C01Z C7 24.5(3) . . ?
C9 C01Z C00B 121.8(5) . . ?
C9 C01Z C015 119.6(5) . . ?
C9 C01Z C023 81.4(6) . . ?
C9 C01Z C7 57.1(6) . . ?
C01H C020 H02A 109.5 . . ?
C01H C020 H02B 109.5 . . ?
C01H C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01H C022 H02D 109.5 . . ?
C01H C022 H02E 109.5 . . ?
C01H C022 H02F 109.5 . . ?
H02D C022 H02E 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
C01Z C023 C9 42.4(3) . . ?
C7 C023 C01Z 97.6(7) . . ?
C7 C023 C9 55.5(7) . . ?
C00E C025 C026 107.2(3) . . ?
C00E C025 C10 118.7(4) . . ?
C012 C025 C00E 111.4(3) . . ?
C012 C025 C026 109.5(3) . . ?
C012 C025 C10 117.9(4) . . ?
C026 C025 C10 23.4(3) . . ?
C6 C025 C00E 120.5(4) . . ?
C6 C025 C012 121.6(4) . . ?
C6 C025 C026 79.9(6) . . ?
C6 C025 C10 56.6(6) . . ?
C025 C026 C6 42.5(3) . . ?
C10 C026 C025 99.5(8) . . ?
C10 C026 C6 57.1(8) . . ?
C01X C027 C5 45.0(3) . . ?
C4 C027 C01X 98.6(6) . . ?
C4 C027 C5 53.8(6) . . ?
C01Y C028 C8 45.9(3) . . ?
C11 C028 C01Y 100.2(6) . . ?
C11 C028 C8 54.6(6) . . ?
C01G C1 H1A 109.5 . . ?
C01G C1 H1B 109.5 . . ?
C01G C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C01G C2 H2A 109.5 . . ?
C01G C2 H2B 109.5 . . ?
C01G C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C01G C3 H3A 109.5 . . ?
C01G C3 H3B 109.5 . . ?
C01G C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C00B C5 C015 111.4(5) . . ?
C00B C5 C027 123.5(5) . . ?
C00B C5 C4 109.3(6) . . ?
C015 C5 C027 118.8(5) . . ?
C01X C5 C00B 120.9(6) . . ?
C01X C5 C015 116.2(6) . . ?
C01X C5 C027 55.3(4) . . ?
C01X C5 C4 82.7(6) . . ?
C4 C5 C015 112.6(7) . . ?
C4 C5 C027 27.6(4) . . ?
C00K C9 C00N 108.2(5) . . ?
C00K C9 C023 122.5(5) . . ?
C00N C9 C023 118.8(6) . . ?
C01Z C9 C00K 122.6(6) . . ?
C01Z C9 C00N 120.7(6) . . ?
C01Z C9 C023 56.2(4) . . ?
C01Z C9 C7 79.9(7) . . ?
C7 C9 C00K 109.6(6) . . ?
C7 C9 C00N 111.4(7) . . ?
C7 C9 C023 23.9(4) . . ?
C00A C6 C026 121.3(5) . . ?
C00C C6 C00A 107.3(5) . . ?
C00C C6 C026 120.8(5) . . ?
C00C C6 C10 111.9(6) . . ?
C025 C6 C00A 120.4(6) . . ?
C025 C6 C00C 122.8(5) . . ?
C025 C6 C026 57.6(5) . . ?
C025 C6 C10 81.1(7) . . ?
C10 C6 C00A 109.8(6) . . ?
C10 C6 C026 23.5(4) . . ?
C00E C8 C012 111.8(5) . . ?
C00E C8 C028 123.7(5) . . ?
C00E C8 C11 109.6(6) . . ?
C012 C8 C028 118.5(5) . . ?
C01Y C8 C00E 121.4(6) . . ?
C01Y C8 C012 115.5(5) . . ?
C01Y C8 C028 54.7(4) . . ?
C01Y C8 C11 81.8(6) . . ?
C11 C8 C012 112.9(6) . . ?
C11 C8 C028 27.3(3) . . ?
C023 C7 C01Z 57.9(6) . . ?
C023 C7 C9 100.7(9) . . ?
C9 C7 C01Z 43.0(4) . . ?
C027 C4 C01X 54.3(5) . . ?
C027 C4 C5 98.6(8) . . ?
C5 C4 C01X 44.5(4) . . ?
C026 C10 C025 57.2(7) . . ?
C026 C10 C6 99.4(9) . . ?
C6 C10 C025 42.3(4) . . ?
C028 C11 C01Y 53.3(5) . . ?
C028 C11 C8 98.1(7) . . ?
C8 C11 C01Y 45.2(4) . . ?
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
P001 O004 1.486(2) . ?
P001 C005 1.812(3) . ?
P001 C007 1.806(3) . ?
P001 C00M 1.807(3) . ?
P002 O003 1.482(2) . ?
P002 C006 1.804(3) . ?
P002 C00D 1.811(3) . ?
P002 C00I 1.812(2) . ?
C005 C008 1.393(3) . ?
C005 C00E 1.431(4) . ?
C006 C00H 1.396(4) . ?
C006 C00J 1.400(4) . ?
C007 C00F 1.410(4) . ?
C007 C00G 1.390(4) . ?
C008 H008 0.9500 . ?
C008 C00C 1.410(3) . ?
C009 H009 0.9500 . ?
C009 C00I 1.404(3) . ?
C009 C00N 1.400(3) . ?
C00A C00Q 1.403(4) . ?
C00A C00T 1.389(4) . ?
C00A C01Y 1.511(4) . ?
C00A C6 1.589(8) . ?
C00B C00I 1.415(4) . ?
C00B C00P 1.384(4) . ?
C00B C01Z 1.542(4) . ?
C00B C5 1.521(8) . ?
C00C C017 1.378(4) . ?
C00C C01Y 1.524(5) . ?
C00C C6 1.551(8) . ?
C00D C01A 1.395(4) . ?
C00D C01D 1.391(4) . ?
C00E C010 1.378(4) . ?
C00E C025 1.550(4) . ?
C00E C8 1.513(7) . ?
C00F H00F 0.9500 . ?
C00F C00W 1.382(4) . ?
C00G H00G 0.9500 . ?
C00G C00S 1.391(4) . ?
C00H H00H 0.9500 . ?
C00H C00O 1.385(4) . ?
C00J H00J 0.9500 . ?
C00J C00Y 1.389(4) . ?
C00K C011 1.399(4) . ?
C00K C01E 1.386(4) . ?
C00K C01X 1.515(4) . ?
C00K C9 1.558(8) . ?
C00L H00L 0.9500 . ?
C00L C011 1.397(4) . ?
C00L C015 1.396(4) . ?
C00M C014 1.390(4) . ?
C00M C018 1.397(4) . ?
C00N C00R 1.389(4) . ?
C00N C01X 1.516(5) . ?
C00N C9 1.563(8) . ?
C00O H00O 0.9500 . ?
C00O C019 1.387(4) . ?
C00P H00P 0.9500 . ?
C00P C00V 1.411(4) . ?
C00Q H00Q 0.9500 . ?
C00Q C00X 1.395(4) . ?
C00R H00R 0.9500 . ?
C00R C01F 1.403(3) . ?
C00S H00S 0.9500 . ?
C00S C00Z 1.387(4) . ?
C00T H00T 0.9500 . ?
C00T C00U 1.398(4) . ?
C00U H00U 0.9500 . ?
C00U C012 1.389(4) . ?
C00V C01B 1.393(4) . ?
C00V C01I 1.537(4) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.390(4) . ?
C00X C017 1.423(3) . ?
C00X C01G 1.529(4) . ?
C00Y H00Y 0.9500 . ?
C00Y C019 1.388(4) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C013 1.426(4) . ?
C011 H011 0.9500 . ?
C012 C016 1.409(4) . ?
C012 C025 1.535(5) . ?
C012 C8 1.565(8) . ?
C013 C016 1.385(4) . ?
C013 C01C 1.531(4) . ?
C014 H014 0.9500 . ?
C014 C01L 1.385(4) . ?
C015 C01B 1.389(4) . ?
C015 C01Z 1.544(5) . ?
C015 C5 1.561(8) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C018 C01M 1.384(5) . ?
C019 H019 0.9500 . ?
C01A H01J 0.9500 . ?
C01A C01R 1.397(4) . ?
C01B H01K 0.9500 . ?
C01C C01J 1.529(5) . ?
C01C C01Q 1.538(4) . ?
C01C C01V 1.524(5) . ?
C01D H01O 0.9500 . ?
C01D C01S 1.403(5) . ?
C01E H01P 0.9500 . ?
C01E C01F 1.407(4) . ?
C01F C01H 1.527(4) . ?
C01G C1 1.522(4) . ?
C01G C2 1.586(5) . ?
C01G C3 1.519(5) . ?
C01H C01U 1.507(5) . ?
C01H C020 1.588(5) . ?
C01H C022 1.498(5) . ?
C01I C01K 1.535(5) . ?
C01I C01O 1.528(4) . ?
C01I C01P 1.537(4) . ?
C01J H01A 0.9800 . ?
C01J H01B 0.9800 . ?
C01J H01C 0.9800 . ?
C01K H01Q 0.9800 . ?
C01K H01R 0.9800 . ?
C01K H01S 0.9800 . ?
C01L H01L 0.9500 . ?
C01L C01N 1.404(5) . ?
C01M H01M 0.9500 . ?
C01M C01N 1.353(6) . ?
C01N H01N 0.9500 . ?
C01O H01T 0.9800 . ?
C01O H01U 0.9800 . ?
C01O H01V 0.9800 . ?
C01P H01W 0.9800 . ?
C01P H01X 0.9800 . ?
C01P H01Y 0.9800 . ?
C01Q H01D 0.9800 . ?
C01Q H01E 0.9800 . ?
C01Q H01F 0.9800 . ?
C01R H01Z 0.9500 . ?
C01R C01T 1.383(6) . ?
C01S H01 0.9500 . ?
C01S C01T 1.378(7) . ?
C01T H1 0.9500 . ?
C01U H2 0.9800 . ?
C01U H 0.9800 . ?
C01U HA 0.9800 . ?
C01V H01G 0.9800 . ?
C01V H01H 0.9800 . ?
C01V H01I 0.9800 . ?
C01X C027 1.580(7) . ?
C01X C5 1.358(9) . ?
C01X C4 1.923(10) . ?
C01Y C028 1.559(7) . ?
C01Y C8 1.372(8) . ?
C01Y C11 1.914(9) . ?
C01Z C023 1.562(6) . ?
C01Z C9 1.266(9) . ?
C01Z C7 1.827(10) . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C022 H02D 0.9800 . ?
C022 H02E 0.9800 . ?
C022 H02F 0.9800 . ?
C023 C9 1.859(11) . ?
C023 C7 0.765(9) . ?
C025 C026 1.567(7) . ?
C025 C6 1.254(9) . ?
C025 C10 1.840(10) . ?
C026 C6 1.827(10) . ?
C026 C10 0.740(9) . ?
C027 C5 1.890(10) . ?
C027 C4 0.886(10) . ?
C028 C8 1.877(9) . ?
C028 C11 0.869(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 C4 1.543(13) . ?
C9 C7 1.558(12) . ?
C6 C10 1.555(12) . ?
C8 C11 1.546(11) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 C005 C008 C00C 174.1(2) . . . . ?
P001 C005 C00E C010 1.7(4) . . . . ?
P001 C005 C00E C025 170.2(3) . . . . ?
P001 C005 C00E C8 -156.2(4) . . . . ?
P001 C007 C00F C00W 179.5(2) . . . . ?
P001 C007 C00G C00S -177.5(2) . . . . ?
P001 C00M C014 C01L -178.7(2) . . . . ?
P001 C00M C018 C01M 177.1(2) . . . . ?
P002 C006 C00H C00O 177.6(2) . . . . ?
P002 C006 C00J C00Y -175.2(2) . . . . ?
P002 C00D C01A C01R -176.5(2) . . . . ?
P002 C00D C01D C01S 175.2(2) . . . . ?
O003 P002 C006 C00H -66.2(2) . . . . ?
O003 P002 C006 C00J 109.8(2) . . . . ?
O003 P002 C00D C01A 178.4(2) . . . . ?
O003 P002 C00D C01D 3.0(3) . . . . ?
O003 P002 C00I C009 141.7(2) . . . . ?
O003 P002 C00I C00B -45.6(3) . . . . ?
O004 P001 C005 C008 133.7(2) . . . . ?
O004 P001 C005 C00E -50.1(2) . . . . ?
O004 P001 C007 C00F -57.6(2) . . . . ?
O004 P001 C007 C00G 120.0(2) . . . . ?
O004 P001 C00M C014 174.3(2) . . . . ?
O004 P001 C00M C018 -3.0(3) . . . . ?
C005 P001 C007 C00F 68.8(2) . . . . ?
C005 P001 C007 C00G -113.6(2) . . . . ?
C005 P001 C00M C014 50.3(3) . . . . ?
C005 P001 C00M C018 -127.1(2) . . . . ?
C005 C008 C00C C017 179.1(3) . . . . ?
C005 C008 C00C C01Y -14.9(4) . . . . ?
C005 C008 C00C C6 17.8(5) . . . . ?
C005 C00E C010 C013 -177.2(3) . . . . ?
C005 C00E C025 C012 164.5(3) . . . . ?
C005 C00E C025 C026 -75.7(4) . . . . ?
C005 C00E C025 C6 12.4(8) . . . . ?
C005 C00E C025 C10 -53.6(5) . . . . ?
C005 C00E C8 C012 -163.8(4) . . . . ?
C005 C00E C8 C01Y -21.9(9) . . . . ?
C005 C00E C8 C028 44.0(7) . . . . ?
C005 C00E C8 C11 70.3(6) . . . . ?
C006 P002 C00D C01A -57.8(3) . . . . ?
C006 P002 C00D C01D 126.8(2) . . . . ?
C006 P002 C00I C009 16.4(2) . . . . ?
C006 P002 C00I C00B -170.9(2) . . . . ?
C006 C00H C00O C019 -2.1(4) . . . . ?
C006 C00J C00Y C019 -2.2(4) . . . . ?
C007 P001 C005 C008 8.7(2) . . . . ?
C007 P001 C005 C00E -175.1(2) . . . . ?
C007 P001 C00M C014 -62.0(3) . . . . ?
C007 P001 C00M C018 120.7(2) . . . . ?
C007 C00F C00W C00Z -2.3(4) . . . . ?
C007 C00G C00S C00Z -1.2(4) . . . . ?
C008 C005 C00E C010 177.8(3) . . . . ?
C008 C005 C00E C025 -13.7(4) . . . . ?
C008 C005 C00E C8 20.0(5) . . . . ?
C008 C00C C017 C00X -179.9(3) . . . . ?
C008 C00C C01Y C00A 165.2(3) . . . . ?
C008 C00C C01Y C028 -75.2(4) . . . . ?
C008 C00C C01Y C8 12.5(7) . . . . ?
C008 C00C C01Y C11 -47.5(5) . . . . ?
C008 C00C C6 C00A -165.2(4) . . . . ?
C008 C00C C6 C025 -19.1(10) . . . . ?
C008 C00C C6 C026 49.9(7) . . . . ?
C008 C00C C6 C10 74.3(6) . . . . ?
C009 C00N C00R C01F -179.2(3) . . . . ?
C009 C00N C01X C00K 165.9(3) . . . . ?
C009 C00N C01X C027 -76.7(4) . . . . ?
C009 C00N C01X C5 11.0(7) . . . . ?
C009 C00N C01X C4 -48.8(5) . . . . ?
C009 C00N C9 C00K -165.5(4) . . . . ?
C009 C00N C9 C01Z -16.8(10) . . . . ?
C009 C00N C9 C023 48.8(7) . . . . ?
C009 C00N C9 C7 74.0(7) . . . . ?
C00A C00Q C00X C017 -1.0(4) . . . . ?
C00A C00Q C00X C01G 177.9(3) . . . . ?
C00A C00T C00U C012 2.9(5) . . . . ?
C00A C01Y C028 C8 -121.0(4) . . . . ?
C00A C01Y C028 C11 -127.2(7) . . . . ?
C00A C01Y C8 C00E -144.1(5) . . . . ?
C00A C01Y C8 C012 -3.5(9) . . . . ?
C00A C01Y C8 C028 104.5(5) . . . . ?
C00A C01Y C8 C11 108.0(6) . . . . ?
C00A C6 C10 C025 119.2(6) . . . . ?
C00A C6 C10 C026 123.7(9) . . . . ?
C00B C00P C00V C01B 0.0(4) . . . . ?
C00B C00P C00V C01I 178.1(3) . . . . ?
C00B C01Z C023 C9 120.8(5) . . . . ?
C00B C01Z C023 C7 126.7(8) . . . . ?
C00B C01Z C9 C00K 145.5(6) . . . . ?
C00B C01Z C9 C00N 1.3(11) . . . . ?
C00B C01Z C9 C023 -104.7(5) . . . . ?
C00B C01Z C9 C7 -107.6(6) . . . . ?
C00B C01Z C7 C023 -62.5(8) . . . . ?
C00B C01Z C7 C9 110.5(6) . . . . ?
C00B C5 C4 C01X -120.2(7) . . . . ?
C00B C5 C4 C027 -126.3(8) . . . . ?
C00C C01Y C028 C8 116.3(4) . . . . ?
C00C C01Y C028 C11 110.1(7) . . . . ?
C00C C01Y C8 C00E 5.8(10) . . . . ?
C00C C01Y C8 C012 146.3(5) . . . . ?
C00C C01Y C8 C028 -105.6(5) . . . . ?
C00C C01Y C8 C11 -102.2(5) . . . . ?
C00C C6 C10 C025 -121.9(6) . . . . ?
C00C C6 C10 C026 -117.3(9) . . . . ?
C00D P002 C006 C00H 170.6(2) . . . . ?
C00D P002 C006 C00J -13.5(3) . . . . ?
C00D P002 C00I C009 -96.9(2) . . . . ?
C00D P002 C00I C00B 75.7(2) . . . . ?
C00D C01A C01R C01T 1.8(5) . . . . ?
C00D C01D C01S C01T 1.2(5) . . . . ?
C00E C005 C008 C00C -2.0(4) . . . . ?
C00E C010 C013 C016 -0.5(4) . . . . ?
C00E C010 C013 C01C 178.2(3) . . . . ?
C00E C025 C026 C6 118.9(5) . . . . ?
C00E C025 C026 C10 123.4(8) . . . . ?
C00E C025 C6 C00A 146.0(5) . . . . ?
C00E C025 C6 C00C 4.1(11) . . . . ?
C00E C025 C6 C026 -104.1(5) . . . . ?
C00E C025 C6 C10 -106.2(6) . . . . ?
C00E C025 C10 C026 -65.3(9) . . . . ?
C00E C025 C10 C6 109.4(5) . . . . ?
C00E C8 C11 C01Y -120.4(6) . . . . ?
C00E C8 C11 C028 -126.6(7) . . . . ?
C00F C007 C00G C00S 0.0(4) . . . . ?
C00F C00W C00Z C00S 1.0(4) . . . . ?
C00G C007 C00F C00W 1.7(4) . . . . ?
C00G C00S C00Z C00W 0.7(5) . . . . ?
C00H C006 C00J C00Y 0.7(4) . . . . ?
C00H C00O C019 C00Y 0.5(4) . . . . ?
C00I P002 C006 C00H 61.2(2) . . . . ?
C00I P002 C006 C00J -122.8(2) . . . . ?
C00I P002 C00D C01A 54.1(3) . . . . ?
C00I P002 C00D C01D -121.3(2) . . . . ?
C00I C009 C00N C00R 179.3(3) . . . . ?
C00I C009 C00N C01X -14.0(4) . . . . ?
C00I C009 C00N C9 17.4(6) . . . . ?
C00I C00B C00P C00V -176.7(3) . . . . ?
C00I C00B C01Z C015 163.7(3) . . . . ?
C00I C00B C01Z C023 -76.4(4) . . . . ?
C00I C00B C01Z C9 14.0(8) . . . . ?
C00I C00B C01Z C7 -53.7(5) . . . . ?
C00I C00B C5 C015 -164.8(4) . . . . ?
C00I C00B C5 C01X -22.9(10) . . . . ?
C00I C00B C5 C027 43.5(8) . . . . ?
C00I C00B C5 C4 70.1(7) . . . . ?
C00J C006 C00H C00O 1.4(4) . . . . ?
C00J C00Y C019 C00O 1.6(5) . . . . ?
C00K C01E C01F C00R -1.3(4) . . . . ?
C00K C01E C01F C01H 178.2(3) . . . . ?
C00K C01X C027 C5 -121.2(5) . . . . ?
C00K C01X C027 C4 -127.2(7) . . . . ?
C00K C01X C5 C00B -145.0(5) . . . . ?
C00K C01X C5 C015 -4.9(10) . . . . ?
C00K C01X C5 C027 103.3(5) . . . . ?
C00K C01X C5 C4 106.7(6) . . . . ?
C00K C9 C7 C01Z 121.1(7) . . . . ?
C00K C9 C7 C023 127.2(9) . . . . ?
C00L C015 C01B C00V 177.2(3) . . . . ?
C00L C015 C01Z C00B -164.0(3) . . . . ?
C00L C015 C01Z C023 77.8(4) . . . . ?
C00L C015 C01Z C9 -13.5(8) . . . . ?
C00L C015 C01Z C7 52.3(5) . . . . ?
C00L C015 C5 C00B 164.6(4) . . . . ?
C00L C015 C5 C01X 20.8(9) . . . . ?
C00L C015 C5 C027 -42.2(7) . . . . ?
C00L C015 C5 C4 -72.2(7) . . . . ?
C00M P001 C005 C008 -104.3(2) . . . . ?
C00M P001 C005 C00E 71.8(2) . . . . ?
C00M P001 C007 C00F 179.29(19) . . . . ?
C00M P001 C007 C00G -3.1(3) . . . . ?
C00M C014 C01L C01N 2.1(5) . . . . ?
C00M C018 C01M C01N 1.2(5) . . . . ?
C00N C009 C00I P002 170.2(2) . . . . ?
C00N C009 C00I C00B -2.4(4) . . . . ?
C00N C00R C01F C01E 0.7(4) . . . . ?
C00N C00R C01F C01H -178.8(3) . . . . ?
C00N C01X C027 C5 117.3(4) . . . . ?
C00N C01X C027 C4 111.3(7) . . . . ?
C00N C01X C5 C00B 7.4(11) . . . . ?
C00N C01X C5 C015 147.5(5) . . . . ?
C00N C01X C5 C027 -104.3(5) . . . . ?
C00N C01X C5 C4 -100.9(6) . . . . ?
C00N C9 C7 C01Z -119.2(7) . . . . ?
C00N C9 C7 C023 -113.1(9) . . . . ?
C00P C00B C00I P002 5.2(4) . . . . ?
C00P C00B C00I C009 177.9(3) . . . . ?
C00P C00B C01Z C015 -27.0(5) . . . . ?
C00P C00B C01Z C023 92.9(4) . . . . ?
C00P C00B C01Z C9 -176.7(6) . . . . ?
C00P C00B C01Z C7 115.6(5) . . . . ?
C00P C00B C5 C015 35.7(8) . . . . ?
C00P C00B C5 C01X 177.5(6) . . . . ?
C00P C00B C5 C027 -116.0(5) . . . . ?
C00P C00B C5 C4 -89.4(6) . . . . ?
C00P C00V C01B C015 -0.2(5) . . . . ?
C00P C00V C01I C01K 60.8(3) . . . . ?
C00P C00V C01I C01O -179.6(3) . . . . ?
C00P C00V C01I C01P -59.2(4) . . . . ?
C00Q C00A C00T C00U -179.5(3) . . . . ?
C00Q C00A C01Y C00C 28.2(5) . . . . ?
C00Q C00A C01Y C028 -91.8(4) . . . . ?
C00Q C00A C01Y C8 179.5(6) . . . . ?
C00Q C00A C01Y C11 -116.7(4) . . . . ?
C00Q C00A C6 C00C -32.1(7) . . . . ?
C00Q C00A C6 C025 -179.2(6) . . . . ?
C00Q C00A C6 C026 112.6(5) . . . . ?
C00Q C00A C6 C10 89.7(6) . . . . ?
C00Q C00X C017 C00C 1.2(4) . . . . ?
C00Q C00X C01G C1 2.7(4) . . . . ?
C00Q C00X C01G C2 121.0(3) . . . . ?
C00Q C00X C01G C3 -121.6(3) . . . . ?
C00R C00N C01X C00K -26.8(5) . . . . ?
C00R C00N C01X C027 90.6(4) . . . . ?
C00R C00N C01X C5 178.3(6) . . . . ?
C00R C00N C01X C4 118.6(4) . . . . ?
C00R C00N C9 C00K 31.8(8) . . . . ?
C00R C00N C9 C01Z -179.5(6) . . . . ?
C00R C00N C9 C023 -113.9(5) . . . . ?
C00R C00N C9 C7 -88.7(6) . . . . ?
C00R C01F C01H C01U 2.4(4) . . . . ?
C00R C01F C01H C020 119.4(3) . . . . ?
C00R C01F C01H C022 -123.2(3) . . . . ?
C00T C00A C00Q C00X 178.9(3) . . . . ?
C00T C00A C01Y C00C -164.4(3) . . . . ?
C00T C00A C01Y C028 75.6(4) . . . . ?
C00T C00A C01Y C8 -13.1(7) . . . . ?
C00T C00A C01Y C11 50.7(5) . . . . ?
C00T C00A C6 C00C 165.6(4) . . . . ?
C00T C00A C6 C025 18.5(9) . . . . ?
C00T C00A C6 C026 -49.7(7) . . . . ?
C00T C00A C6 C10 -72.6(7) . . . . ?
C00T C00U C012 C016 -178.1(3) . . . . ?
C00T C00U C012 C025 13.4(5) . . . . ?
C00T C00U C012 C8 -20.2(6) . . . . ?
C00U C012 C016 C013 177.0(3) . . . . ?
C00U C012 C025 C00E -164.5(3) . . . . ?
C00U C012 C025 C026 77.1(4) . . . . ?
C00U C012 C025 C6 -12.8(8) . . . . ?
C00U C012 C025 C10 53.3(5) . . . . ?
C00U C012 C8 C00E 164.2(4) . . . . ?
C00U C012 C8 C01Y 20.0(8) . . . . ?
C00U C012 C8 C028 -42.0(7) . . . . ?
C00U C012 C8 C11 -71.7(6) . . . . ?
C010 C00E C025 C012 -26.2(5) . . . . ?
C010 C00E C025 C026 93.6(4) . . . . ?
C010 C00E C025 C6 -178.2(6) . . . . ?
C010 C00E C025 C10 115.7(5) . . . . ?
C010 C00E C8 C012 36.3(7) . . . . ?
C010 C00E C8 C01Y 178.2(6) . . . . ?
C010 C00E C8 C028 -115.8(5) . . . . ?
C010 C00E C8 C11 -89.6(6) . . . . ?
C010 C013 C016 C012 0.4(5) . . . . ?
C010 C013 C01C C01J 61.6(3) . . . . ?
C010 C013 C01C C01Q -57.8(4) . . . . ?
C010 C013 C01C C01V -178.5(3) . . . . ?
C011 C00K C01E C01F -179.9(3) . . . . ?
C011 C00K C01X C00N -166.1(3) . . . . ?
C011 C00K C01X C027 76.0(4) . . . . ?
C011 C00K C01X C5 -12.2(8) . . . . ?
C011 C00K C01X C4 50.9(5) . . . . ?
C011 C00K C9 C00N 165.1(4) . . . . ?
C011 C00K C9 C01Z 17.1(10) . . . . ?
C011 C00K C9 C023 -50.8(7) . . . . ?
C011 C00K C9 C7 -73.3(7) . . . . ?
C011 C00L C015 C01B -178.0(3) . . . . ?
C011 C00L C015 C01Z 13.5(5) . . . . ?
C011 C00L C015 C5 -20.2(6) . . . . ?
C012 C025 C026 C6 -120.1(5) . . . . ?
C012 C025 C026 C10 -115.6(8) . . . . ?
C012 C025 C6 C00A -3.1(11) . . . . ?
C012 C025 C6 C00C -145.0(5) . . . . ?
C012 C025 C6 C026 106.8(5) . . . . ?
C012 C025 C6 C10 104.6(6) . . . . ?
C012 C025 C10 C026 74.1(9) . . . . ?
C012 C025 C10 C6 -111.2(5) . . . . ?
C012 C8 C11 C01Y 114.3(6) . . . . ?
C012 C8 C11 C028 108.1(8) . . . . ?
C014 C00M C018 C01M -0.3(4) . . . . ?
C014 C01L C01N C01M -1.2(5) . . . . ?
C015 C00L C011 C00K 2.5(5) . . . . ?
C015 C01Z C023 C9 -118.5(5) . . . . ?
C015 C01Z C023 C7 -112.6(8) . . . . ?
C015 C01Z C9 C00K -1.8(11) . . . . ?
C015 C01Z C9 C00N -145.9(6) . . . . ?
C015 C01Z C9 C023 108.1(5) . . . . ?
C015 C01Z C9 C7 105.1(6) . . . . ?
C015 C01Z C7 C023 77.9(8) . . . . ?
C015 C01Z C7 C9 -109.1(6) . . . . ?
C015 C5 C4 C01X 115.4(6) . . . . ?
C015 C5 C4 C027 109.3(8) . . . . ?
C016 C012 C025 C00E 26.5(5) . . . . ?
C016 C012 C025 C026 -91.9(4) . . . . ?
C016 C012 C025 C6 178.2(6) . . . . ?
C016 C012 C025 C10 -115.7(5) . . . . ?
C016 C012 C8 C00E -36.3(7) . . . . ?
C016 C012 C8 C01Y 179.5(5) . . . . ?
C016 C012 C8 C028 117.5(5) . . . . ?
C016 C012 C8 C11 87.8(6) . . . . ?
C016 C013 C01C C01J -119.8(3) . . . . ?
C016 C013 C01C C01Q 120.9(3) . . . . ?
C016 C013 C01C C01V 0.2(5) . . . . ?
C017 C00C C01Y C00A -28.1(5) . . . . ?
C017 C00C C01Y C028 91.4(4) . . . . ?
C017 C00C C01Y C8 179.2(5) . . . . ?
C017 C00C C01Y C11 119.2(4) . . . . ?
C017 C00C C6 C00A 32.8(7) . . . . ?
C017 C00C C6 C025 178.9(6) . . . . ?
C017 C00C C6 C026 -112.1(5) . . . . ?
C017 C00C C6 C10 -87.7(6) . . . . ?
C017 C00X C01G C1 -178.3(3) . . . . ?
C017 C00X C01G C2 -60.1(3) . . . . ?
C017 C00X C01G C3 57.3(4) . . . . ?
C018 C00M C014 C01L -1.4(4) . . . . ?
C018 C01M C01N C01L -0.5(5) . . . . ?
C01A C00D C01D C01S -0.4(4) . . . . ?
C01A C01R C01T C01S -1.0(5) . . . . ?
C01B C00V C01I C01K -121.2(3) . . . . ?
C01B C00V C01I C01O -1.6(4) . . . . ?
C01B C00V C01I C01P 118.8(3) . . . . ?
C01B C015 C01Z C00B 27.0(5) . . . . ?
C01B C015 C01Z C023 -91.2(4) . . . . ?
C01B C015 C01Z C9 177.5(6) . . . . ?
C01B C015 C01Z C7 -116.8(4) . . . . ?
C01B C015 C5 C00B -35.9(8) . . . . ?
C01B C015 C5 C01X -179.7(6) . . . . ?
C01B C015 C5 C027 117.3(5) . . . . ?
C01B C015 C5 C4 87.4(6) . . . . ?
C01C C013 C016 C012 -178.2(3) . . . . ?
C01D C00D C01A C01R -1.1(4) . . . . ?
C01D C01S C01T C01R -0.5(5) . . . . ?
C01E C00K C011 C00L -179.0(3) . . . . ?
C01E C00K C01X C00N 26.1(5) . . . . ?
C01E C00K C01X C027 -91.7(4) . . . . ?
C01E C00K C01X C5 180.0(6) . . . . ?
C01E C00K C01X C4 -116.9(5) . . . . ?
C01E C00K C9 C00N -32.2(7) . . . . ?
C01E C00K C9 C01Z 179.8(6) . . . . ?
C01E C00K C9 C023 111.9(5) . . . . ?
C01E C00K C9 C7 89.4(6) . . . . ?
C01E C01F C01H C01U -177.1(3) . . . . ?
C01E C01F C01H C020 -60.1(4) . . . . ?
C01E C01F C01H C022 57.2(4) . . . . ?
C01G C00X C017 C00C -177.8(3) . . . . ?
C01I C00V C01B C015 -178.2(3) . . . . ?
C01X C00K C011 C00L 14.0(5) . . . . ?
C01X C00K C01E C01F -13.1(5) . . . . ?
C01X C00K C9 C00N 64.2(7) . . . . ?
C01X C00K C9 C01Z -83.8(11) . . . . ?
C01X C00K C9 C023 -151.7(11) . . . . ?
C01X C00K C9 C7 -174.2(11) . . . . ?
C01X C00N C00R C01F 14.3(5) . . . . ?
C01X C00N C9 C00K -64.3(7) . . . . ?
C01X C00N C9 C01Z 84.4(10) . . . . ?
C01X C00N C9 C023 150.1(10) . . . . ?
C01X C00N C9 C7 175.2(11) . . . . ?
C01X C027 C5 C00B -106.8(7) . . . . ?
C01X C027 C5 C015 103.4(7) . . . . ?
C01X C027 C5 C4 -172.6(9) . . . . ?
C01X C027 C4 C5 5.3(6) . . . . ?
C01X C5 C4 C027 -6.1(7) . . . . ?
C01Y C00A C00Q C00X -14.8(5) . . . . ?
C01Y C00A C00T C00U 14.0(5) . . . . ?
C01Y C00A C6 C00C 64.2(6) . . . . ?
C01Y C00A C6 C025 -82.9(9) . . . . ?
C01Y C00A C6 C026 -151.1(10) . . . . ?
C01Y C00A C6 C10 -174.0(11) . . . . ?
C01Y C00C C017 C00X 14.3(5) . . . . ?
C01Y C00C C6 C00A -62.0(6) . . . . ?
C01Y C00C C6 C025 84.2(10) . . . . ?
C01Y C00C C6 C026 153.2(10) . . . . ?
C01Y C00C C6 C10 177.6(10) . . . . ?
C01Y C028 C8 C00E -107.1(7) . . . . ?
C01Y C028 C8 C012 102.5(6) . . . . ?
C01Y C028 C8 C11 -172.5(9) . . . . ?
C01Y C028 C11 C8 5.5(6) . . . . ?
C01Y C8 C11 C028 -6.2(7) . . . . ?
C01Z C00B C00I P002 173.8(3) . . . . ?
C01Z C00B C00I C009 -13.6(4) . . . . ?
C01Z C00B C00P C00V 15.0(5) . . . . ?
C01Z C00B C5 C015 -66.2(7) . . . . ?
C01Z C00B C5 C01X 75.7(9) . . . . ?
C01Z C00B C5 C027 142.1(11) . . . . ?
C01Z C00B C5 C4 168.8(11) . . . . ?
C01Z C015 C01B C00V -14.6(5) . . . . ?
C01Z C015 C5 C00B 67.6(7) . . . . ?
C01Z C015 C5 C01X -76.1(8) . . . . ?
C01Z C015 C5 C027 -139.1(10) . . . . ?
C01Z C015 C5 C4 -169.1(10) . . . . ?
C01Z C023 C9 C00K 110.0(8) . . . . ?
C01Z C023 C9 C00N -109.5(7) . . . . ?
C01Z C023 C9 C7 172.9(10) . . . . ?
C01Z C023 C7 C9 -4.8(7) . . . . ?
C01Z C9 C7 C023 6.0(9) . . . . ?
C023 C01Z C9 C00K -109.8(8) . . . . ?
C023 C01Z C9 C00N 106.1(8) . . . . ?
C023 C01Z C9 C7 -2.9(4) . . . . ?
C023 C01Z C7 C9 173.0(10) . . . . ?
C023 C9 C7 C01Z -6.0(9) . . . . ?
C025 C00E C010 C013 14.6(5) . . . . ?
C025 C00E C8 C012 -65.6(6) . . . . ?
C025 C00E C8 C01Y 76.2(8) . . . . ?
C025 C00E C8 C028 142.2(10) . . . . ?
C025 C00E C8 C11 168.5(10) . . . . ?
C025 C012 C016 C013 -14.9(5) . . . . ?
C025 C012 C8 C00E 68.4(6) . . . . ?
C025 C012 C8 C01Y -75.8(8) . . . . ?
C025 C012 C8 C028 -137.8(9) . . . . ?
C025 C012 C8 C11 -167.5(10) . . . . ?
C025 C026 C6 C00A 108.4(7) . . . . ?
C025 C026 C6 C00C -111.6(6) . . . . ?
C025 C026 C6 C10 174.7(10) . . . . ?
C025 C026 C10 C6 -3.6(7) . . . . ?
C025 C6 C10 C026 4.5(9) . . . . ?
C026 C025 C6 C00A -109.9(7) . . . . ?
C026 C025 C6 C00C 108.2(8) . . . . ?
C026 C025 C6 C10 -2.1(4) . . . . ?
C026 C025 C10 C6 174.7(10) . . . . ?
C026 C6 C10 C025 -4.5(9) . . . . ?
C027 C01X C5 C00B 111.7(7) . . . . ?
C027 C01X C5 C015 -108.2(7) . . . . ?
C027 C01X C5 C4 3.4(4) . . . . ?
C027 C5 C4 C01X 6.1(7) . . . . ?
C028 C01Y C8 C00E 111.4(7) . . . . ?
C028 C01Y C8 C012 -108.0(6) . . . . ?
C028 C01Y C8 C11 3.5(4) . . . . ?
C028 C8 C11 C01Y 6.2(7) . . . . ?
C5 C00B C00I P002 -152.3(4) . . . . ?
C5 C00B C00I C009 20.3(5) . . . . ?
C5 C00B C00P C00V -19.3(6) . . . . ?
C5 C00B C01Z C015 67.3(7) . . . . ?
C5 C00B C01Z C023 -172.7(8) . . . . ?
C5 C00B C01Z C9 -82.4(9) . . . . ?
C5 C00B C01Z C7 -150.1(8) . . . . ?
C5 C015 C01B C00V 19.3(6) . . . . ?
C5 C015 C01Z C00B -65.6(7) . . . . ?
C5 C015 C01Z C023 176.2(8) . . . . ?
C5 C015 C01Z C9 84.9(9) . . . . ?
C5 C015 C01Z C7 150.6(8) . . . . ?
C5 C01X C027 C4 -6.0(7) . . . . ?
C5 C027 C4 C01X -5.3(6) . . . . ?
C9 C00K C011 C00L -17.3(6) . . . . ?
C9 C00K C01E C01F 19.2(6) . . . . ?
C9 C00K C01X C00N -73.3(8) . . . . ?
C9 C00K C01X C027 168.8(9) . . . . ?
C9 C00K C01X C5 80.5(10) . . . . ?
C9 C00K C01X C4 143.7(9) . . . . ?
C9 C00N C00R C01F -18.1(6) . . . . ?
C9 C00N C01X C00K 73.2(7) . . . . ?
C9 C00N C01X C027 -169.4(8) . . . . ?
C9 C00N C01X C5 -81.8(9) . . . . ?
C9 C00N C01X C4 -141.5(8) . . . . ?
C9 C01Z C023 C7 5.9(8) . . . . ?
C9 C01Z C7 C023 -173.0(10) . . . . ?
C9 C023 C7 C01Z 4.8(7) . . . . ?
C6 C00A C00Q C00X 18.6(6) . . . . ?
C6 C00A C00T C00U -18.3(5) . . . . ?
C6 C00A C01Y C00C -71.7(7) . . . . ?
C6 C00A C01Y C028 168.2(8) . . . . ?
C6 C00A C01Y C8 79.6(9) . . . . ?
C6 C00A C01Y C11 143.4(8) . . . . ?
C6 C00C C017 C00X -19.7(6) . . . . ?
C6 C00C C01Y C00A 74.1(7) . . . . ?
C6 C00C C01Y C028 -166.3(7) . . . . ?
C6 C00C C01Y C8 -78.5(8) . . . . ?
C6 C00C C01Y C11 -138.6(8) . . . . ?
C6 C025 C026 C10 4.5(9) . . . . ?
C6 C025 C10 C026 -174.7(10) . . . . ?
C6 C026 C10 C025 3.6(7) . . . . ?
C8 C00E C010 C013 -19.5(5) . . . . ?
C8 C00E C025 C012 67.8(7) . . . . ?
C8 C00E C025 C026 -172.4(8) . . . . ?
C8 C00E C025 C6 -84.2(9) . . . . ?
C8 C00E C025 C10 -150.2(8) . . . . ?
C8 C012 C016 C013 18.8(5) . . . . ?
C8 C012 C025 C00E -64.8(6) . . . . ?
C8 C012 C025 C026 176.8(7) . . . . ?
C8 C012 C025 C6 86.8(9) . . . . ?
C8 C012 C025 C10 152.9(8) . . . . ?
C8 C01Y C028 C11 -6.2(7) . . . . ?
C8 C028 C11 C01Y -5.5(6) . . . . ?
C7 C01Z C023 C9 -5.9(8) . . . . ?
C7 C01Z C9 C00K -106.9(9) . . . . ?
C7 C01Z C9 C00N 109.0(9) . . . . ?
C7 C01Z C9 C023 2.9(4) . . . . ?
C7 C023 C9 C00K -62.9(10) . . . . ?
C7 C023 C9 C00N 77.7(10) . . . . ?
C7 C023 C9 C01Z -172.9(10) . . . . ?
C4 C01X C027 C5 6.0(7) . . . . ?
C4 C01X C5 C00B 108.2(8) . . . . ?
C4 C01X C5 C015 -111.6(8) . . . . ?
C4 C01X C5 C027 -3.4(4) . . . . ?
C4 C027 C5 C00B 65.8(9) . . . . ?
C4 C027 C5 C015 -84.0(9) . . . . ?
C4 C027 C5 C01X 172.6(9) . . . . ?
C10 C025 C026 C6 -4.5(9) . . . . ?
C10 C025 C6 C00A -107.8(8) . . . . ?
C10 C025 C6 C00C 110.3(9) . . . . ?
C10 C025 C6 C026 2.1(4) . . . . ?
C10 C026 C6 C00A -66.3(10) . . . . ?
C10 C026 C6 C00C 73.6(10) . . . . ?
C10 C026 C6 C025 -174.7(10) . . . . ?
C11 C01Y C028 C8 6.2(7) . . . . ?
C11 C01Y C8 C00E 108.0(8) . . . . ?
C11 C01Y C8 C012 -111.5(7) . . . . ?
C11 C01Y C8 C028 -3.5(4) . . . . ?
C11 C028 C8 C00E 65.4(9) . . . . ?
C11 C028 C8 C012 -85.0(9) . . . . ?
C11 C028 C8 C01Y 172.5(9) . . . . ?
