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#$Date: 2024-08-05 22:42:47 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293882 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/33/7063341.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_7063341
loop_
_publ_author_name
'Szklarzewicz, Janusz'
'Hodorowicz, Maciej'
'Jurowska, Anna'
_publ_section_title
;
 Synthesis of diaminoacetylene from cyanido ligands of the
 octacyanidotungstate complex
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13196
_journal_page_last               13205
_journal_paper_doi               10.1039/D4NJ02448F
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C56 H46 N8 O2 P2 W'
_chemical_formula_weight         1108.80
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-03 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                117.8730(10)
_cell_angle_beta                 90.93
_cell_angle_gamma                103.30
_cell_formula_units_Z            4
_cell_length_a                   12.61380(10)
_cell_length_b                   21.62890(10)
_cell_length_c                   21.86200(10)
_cell_measurement_reflns_used    104021
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      76.6440
_cell_measurement_theta_min      3.6200
_cell_volume                     5077.68(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      259.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            151357
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.783
_diffrn_reflns_theta_min         3.782
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.208
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       prism
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.887
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.00028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1292
_refine_ls_number_reflns         20086
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0659P)²+4.0381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18471
_reflns_number_total             20086
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj02448f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7063341--7063343.cif.'
_cod_database_code               7063341
_shelx_shelxl_version_number     2018/3
_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   0.304
_shelx_estimated_absorpt_t_max   0.624
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
W1 W 0.93919(2) 0.33979(2) 0.13544(2) 0.02737(6) Uani 1 1 d . . . . .
W2 W 0.92975(2) 0.32333(2) 0.62296(2) 0.02876(6) Uani 1 1 d . . . . .
P1 P 0.55541(6) 0.61933(4) 0.15590(4) 0.03166(16) Uani 1 1 d . . . . .
P3 P 0.55066(6) 0.61491(4) 0.65470(4) 0.03071(16) Uani 1 1 d . . . . .
P2 P 0.71158(7) 0.98301(5) 0.29862(5) 0.03846(18) Uani 1 1 d . . . . .
P4 P 0.76318(8) 0.99379(5) 0.83919(5) 0.0417(2) Uani 1 1 d . . . . .
O4 O 0.0795(3) 0.43002(16) 0.41040(16) 0.0570(7) Uani 1 1 d D . . . .
O1 O 0.9227(3) 0.57822(19) 0.09553(18) 0.0674(9) Uani 1 1 d D . . . .
N9 N 0.9099(3) 0.48480(16) 0.66476(17) 0.0411(6) Uani 1 1 d . . . . .
N13 N 0.9933(3) 0.37090(18) 0.50139(17) 0.0466(7) Uani 1 1 d . . . . .
N5 N 1.0042(3) 0.38318(18) 0.01152(16) 0.0448(7) Uani 1 1 d . . . . .
C6 C 1.0175(3) 0.33015(18) 0.21927(17) 0.0368(7) Uani 1 1 d . . . . .
C13 C 0.9723(3) 0.35283(16) 0.54211(17) 0.0327(6) Uani 1 1 d . . . . .
N10 N 0.8068(3) 0.4010(2) 0.7554(2) 0.0563(9) Uani 1 1 d . . . . .
C10 C 0.8589(3) 0.38979(18) 0.70214(17) 0.0358(7) Uani 1 1 d . . . . .
C1 C 0.9094(3) 0.43964(16) 0.17452(16) 0.0306(6) Uani 1 1 d . . . . .
C83 C 0.6366(3) 0.65569(18) 0.61114(18) 0.0335(7) Uani 1 1 d . . . . .
N8 N 0.7206(3) 0.25727(18) 0.01307(18) 0.0483(7) Uani 1 1 d . . . . .
C5 C 0.9816(3) 0.36641(16) 0.05280(16) 0.0326(6) Uani 1 1 d . . . . .
N15 N 1.1901(3) 0.42189(18) 0.66771(19) 0.0506(8) Uani 1 1 d . . . . .
C16 C 0.7869(3) 0.27457(17) 0.54272(17) 0.0354(7) Uani 1 1 d . . . . .
C36 C 0.5021(3) 0.7142(2) 0.28327(19) 0.0424(8) Uani 1 1 d . . . . .
H36 H 0.440586 0.712045 0.257584 0.051 Uiso 1 1 calc R U . . .
N4 N 1.0299(3) 0.19547(18) 0.03238(18) 0.0534(8) Uani 1 1 d . . . . .
N2 N 0.8149(4) 0.4194(2) 0.2661(2) 0.0575(10) Uani 1 1 d . . . . .
C29 C 0.4205(3) 0.6113(2) 0.12114(18) 0.0361(7) Uani 1 1 d . . . . .
C35 C 0.5762(3) 0.67542(18) 0.24952(17) 0.0357(7) Uani 1 1 d . . . . .
C9 C 0.8994(3) 0.42322(16) 0.66440(16) 0.0315(6) Uani 1 1 d . . . . .
C23 C 0.6539(3) 0.65909(18) 0.11707(19) 0.0369(7) Uani 1 1 d . . . . .
N6 N 1.0597(3) 0.32562(19) 0.26261(16) 0.0478(7) Uani 1 1 d . . . . .
C65 C 0.5802(3) 0.53147(18) 0.63740(17) 0.0334(6) Uani 1 1 d . . . . .
C78 C 0.6770(3) 0.6810(2) 0.7834(2) 0.0452(8) Uani 1 1 d . . . . .
H78 H 0.725065 0.654451 0.759208 0.054 Uiso 1 1 calc R U . . .
C70 C 0.6536(3) 0.50376(19) 0.59186(18) 0.0370(7) Uani 1 1 d . . . . .
H70 H 0.690303 0.529037 0.570367 0.044 Uiso 1 1 calc R U . . .
C7 C 1.1115(3) 0.40287(17) 0.16140(17) 0.0336(6) Uani 1 1 d . . . . .
C88 C 0.7418(3) 0.7013(2) 0.6439(2) 0.0498(9) Uani 1 1 d . . . . .
H88 H 0.765917 0.713476 0.689534 0.060 Uiso 1 1 calc R U . . .
N1 N 0.9174(3) 0.50001(17) 0.17310(18) 0.0437(7) Uani 1 1 d . . . . .
C4 C 0.9988(3) 0.24223(18) 0.06755(17) 0.0365(7) Uani 1 1 d . . . . .
N14 N 1.0466(3) 0.3129(2) 0.75386(18) 0.0578(9) Uani 1 1 d . . . . .
N16 N 0.7106(3) 0.24920(18) 0.50072(18) 0.0537(8) Uani 1 1 d . . . . .
C71 C 0.4097(3) 0.59781(18) 0.62233(17) 0.0351(7) Uani 1 1 d . . . . .
C72 C 0.3366(3) 0.5291(2) 0.59591(18) 0.0402(7) Uani 1 1 d . . . . .
H72 H 0.360007 0.491229 0.595598 0.048 Uiso 1 1 calc R U . . .
C66 C 0.5266(3) 0.4938(2) 0.6702(2) 0.0448(8) Uani 1 1 d . . . . .
H66 H 0.478595 0.512750 0.701322 0.054 Uiso 1 1 calc R U . . .
C8 C 0.7962(3) 0.28740(17) 0.05530(16) 0.0329(6) Uani 1 1 d . . . . .
C77 C 0.5784(3) 0.67368(17) 0.74778(17) 0.0350(7) Uani 1 1 d . . . . .
C22 C 0.6536(3) 0.5058(2) 0.09781(19) 0.0414(8) Uani 1 1 d . . . . .
H22 H 0.699518 0.532921 0.081096 0.050 Uiso 1 1 calc R U . . .
C37 C 0.5204(4) 0.7563(2) 0.3559(2) 0.0557(10) Uani 1 1 d . . . . .
H37 H 0.470133 0.781494 0.378898 0.067 Uiso 1 1 calc R U . . .
C17 C 0.5725(3) 0.53227(18) 0.13641(17) 0.0361(7) Uani 1 1 d . . . . .
C69 C 0.6713(3) 0.4381(2) 0.57884(19) 0.0447(8) Uani 1 1 d . . . . .
H69 H 0.720536 0.419311 0.548613 0.054 Uiso 1 1 calc R U . . .
N3 N 0.7513(3) 0.2361(2) 0.1770(2) 0.0570(9) Uani 1 1 d . . . . .
C30 C 0.3340(3) 0.5494(2) 0.09938(19) 0.0461(8) Uani 1 1 d . . . . .
H30 H 0.345606 0.508954 0.100359 0.055 Uiso 1 1 calc R U . . .
C2 C 0.8693(3) 0.40773(17) 0.21377(17) 0.0347(7) Uani 1 1 d . . . . .
C40 C 0.6684(3) 0.6785(2) 0.2882(2) 0.0448(8) Uani 1 1 d . . . . .
H40 H 0.717388 0.651800 0.265641 0.054 Uiso 1 1 calc R U . . .
N12 N 1.0267(4) 0.1809(2) 0.5222(2) 0.0624(9) Uani 1 1 d . . . . .
C68 C 0.6170(3) 0.4005(2) 0.6102(2) 0.0480(9) Uani 1 1 d . . . . .
H68 H 0.628534 0.356037 0.600414 0.058 Uiso 1 1 calc R U . . .
C12 C 0.9941(3) 0.22784(19) 0.55529(19) 0.0414(8) Uani 1 1 d . . . . .
C59 C 0.7793(3) 1.06733(19) 0.3031(2) 0.0442(8) Uani 1 1 d . . . . .
C74 C 0.1942(3) 0.5725(3) 0.5702(2) 0.0592(11) Uani 1 1 d . . . . .
H74 H 0.121585 0.563897 0.552513 0.071 Uiso 1 1 calc R U . . .
N7 N 1.1999(3) 0.43898(18) 0.17738(18) 0.0503(8) Uani 1 1 d . . . . .
C67 C 0.5449(4) 0.4284(2) 0.6563(2) 0.0504(9) Uani 1 1 d . . . . .
H67 H 0.508852 0.402991 0.677852 0.060 Uiso 1 1 calc R U . . .
C18 C 0.5041(3) 0.4916(2) 0.1617(2) 0.0476(9) Uani 1 1 d . . . . .
H18 H 0.450782 0.509560 0.188334 0.057 Uiso 1 1 calc R U . . .
C41 C 0.6408(3) 0.92006(19) 0.21135(19) 0.0435(8) Uani 1 1 d . . . . .
C95 C 0.7936(3) 1.07343(19) 0.82910(19) 0.0403(7) Uani 1 1 d . . . . .
C47 C 0.6114(3) 0.99650(19) 0.35727(19) 0.0427(8) Uani 1 1 d . . . . .
C79 C 0.7036(4) 0.7277(3) 0.8546(2) 0.0562(10) Uani 1 1 d . . . . .
H79 H 0.770210 0.733526 0.878184 0.067 Uiso 1 1 calc R U . . .
C89 C 0.6680(3) 0.92345(19) 0.7644(2) 0.0478(8) Uani 1 1 d . . . . .
C28 C 0.7497(3) 0.7125(2) 0.1570(2) 0.0452(8) Uani 1 1 d . . . . .
H28 H 0.761956 0.730537 0.205101 0.054 Uiso 1 1 calc R U . . .
C84 C 0.6025(3) 0.6380(2) 0.5433(2) 0.0508(9) Uani 1 1 d . . . . .
H84 H 0.532642 0.607433 0.521260 0.061 Uiso 1 1 calc R U . . .
C107 C 0.8819(3) 0.9642(2) 0.8470(2) 0.0502(9) Uani 1 1 d . . . . .
C14 C 1.0059(3) 0.31449(19) 0.70783(18) 0.0405(7) Uani 1 1 d . . . . .
C96 C 0.8622(3) 1.1392(2) 0.8814(2) 0.0486(9) Uani 1 1 d . . . . .
H96 H 0.892868 1.142136 0.921913 0.058 Uiso 1 1 calc R U . . .
C11 C 0.8133(3) 0.2436(2) 0.6405(2) 0.0498(9) Uani 1 1 d . . . . .
C85 C 0.6706(4) 0.6649(2) 0.5077(2) 0.0602(11) Uani 1 1 d . . . . .
H85 H 0.646398 0.653172 0.462247 0.072 Uiso 1 1 calc R U . . .
C100 C 0.7461(3) 1.0713(2) 0.7694(2) 0.0476(8) Uani 1 1 d . . . . .
H100 H 0.698225 1.028498 0.734962 0.057 Uiso 1 1 calc R U . . .
C21 C 0.6656(3) 0.4383(2) 0.0843(2) 0.0490(9) Uani 1 1 d . . . . .
H21 H 0.720728 0.420791 0.059344 0.059 Uiso 1 1 calc R U . . .
C20 C 0.5963(4) 0.3976(2) 0.1077(2) 0.0552(10) Uani 1 1 d . . . . .
H20 H 0.603272 0.351974 0.097314 0.066 Uiso 1 1 calc R U . . .
C27 C 0.8265(3) 0.7384(2) 0.1243(3) 0.0556(10) Uani 1 1 d . . . . .
H27 H 0.890343 0.774456 0.150761 0.067 Uiso 1 1 calc R U . . .
C82 C 0.5048(3) 0.7115(2) 0.7838(2) 0.0452(8) Uani 1 1 d . . . . .
H82 H 0.438790 0.706641 0.760225 0.054 Uiso 1 1 calc R U . . .
C24 C 0.6360(3) 0.6323(2) 0.0450(2) 0.0476(9) Uani 1 1 d . . . . .
H24 H 0.571721 0.596839 0.018456 0.057 Uiso 1 1 calc R U . . .
C15 C 1.1014(3) 0.38648(18) 0.65051(18) 0.0344(7) Uani 1 1 d . . . . .
C73 C 0.2292(3) 0.5177(3) 0.5702(2) 0.0542(10) Uani 1 1 d . . . . .
H73 H 0.180185 0.471898 0.552702 0.065 Uiso 1 1 calc R U . . .
C64 C 0.8503(4) 1.1210(2) 0.3638(2) 0.0583(11) Uani 1 1 d . . . . .
H64 H 0.866025 1.111393 0.399676 0.070 Uiso 1 1 calc R U . . .
C26 C 0.8095(3) 0.7115(2) 0.0531(2) 0.0554(10) Uani 1 1 d . . . . .
H26 H 0.862321 0.728878 0.031674 0.066 Uiso 1 1 calc R U . . .
C3 C 0.8186(3) 0.26693(18) 0.15947(18) 0.0379(7) Uani 1 1 d . . . . .
C98 C 0.8404(4) 1.1971(2) 0.8132(2) 0.0553(10) Uani 1 1 d . . . . .
H98 H 0.857562 1.238081 0.807386 0.066 Uiso 1 1 calc R U . . .
C34 C 0.4029(4) 0.6711(2) 0.1178(2) 0.0518(9) Uani 1 1 d . . . . .
H34 H 0.460866 0.712402 0.131363 0.062 Uiso 1 1 calc R U . . .
C76 C 0.3736(3) 0.6533(2) 0.6221(2) 0.0510(9) Uani 1 1 d . . . . .
H76 H 0.422055 0.699248 0.639382 0.061 Uiso 1 1 calc R U . . .
C102 C 0.6877(3) 1.0773(2) 0.9632(2) 0.0561(10) Uani 1 1 d . . . . .
H102 H 0.699706 1.113700 0.950734 0.067 Uiso 1 1 calc R U . . .
C80 C 0.6301(4) 0.7656(2) 0.8904(2) 0.0634(12) Uani 1 1 d . . . . .
H80 H 0.647935 0.797239 0.938233 0.076 Uiso 1 1 calc R U . . .
C86 C 0.7747(4) 0.7093(3) 0.5398(3) 0.0606(11) Uani 1 1 d . . . . .
H86 H 0.821652 0.726627 0.515609 0.073 Uiso 1 1 calc R U . . .
C38 C 0.6129(4) 0.7605(2) 0.3936(2) 0.0591(11) Uani 1 1 d . . . . .
H38 H 0.626112 0.789957 0.441846 0.071 Uiso 1 1 calc R U . . .
C97 C 0.8841(4) 1.2004(2) 0.8724(2) 0.0541(10) Uani 1 1 d . . . . .
H97 H 0.929291 1.244152 0.907287 0.065 Uiso 1 1 calc R U . . .
C87 C 0.8092(3) 0.7279(3) 0.6081(3) 0.0647(12) Uani 1 1 d . . . . .
H87 H 0.878908 0.758816 0.629917 0.078 Uiso 1 1 calc R U . . .
C99 C 0.7703(4) 1.1327(2) 0.7615(2) 0.0536(9) Uani 1 1 d . . . . .
H99 H 0.739586 1.130810 0.721515 0.064 Uiso 1 1 calc R U . . .
C25 C 0.7140(4) 0.6585(2) 0.0133(2) 0.0557(10) Uani 1 1 d . . . . .
H25 H 0.702506 0.640667 -0.034831 0.067 Uiso 1 1 calc R U . . .
C75 C 0.2651(4) 0.6408(3) 0.5960(2) 0.0605(11) Uani 1 1 d . . . . .
H75 H 0.240562 0.678157 0.595995 0.073 Uiso 1 1 calc R U . . .
C103 C 0.6519(4) 1.0900(3) 1.0265(2) 0.0681(13) Uani 1 1 d . . . . .
H103 H 0.640728 1.134958 1.056610 0.082 Uiso 1 1 calc R U . . .
C112 C 0.8759(4) 0.8913(3) 0.8169(3) 0.0708(13) Uani 1 1 d . . . . .
H112 H 0.814660 0.857572 0.784848 0.085 Uiso 1 1 calc R U . . .
C48 C 0.6074(3) 1.0662(2) 0.4053(2) 0.0522(9) Uani 1 1 d . . . . .
H48 H 0.660089 1.106227 0.409033 0.063 Uiso 1 1 calc R U . . .
C101 C 0.7058(3) 1.01143(19) 0.91842(19) 0.0457(8) Uani 1 1 d . . . . .
N11 N 0.7511(4) 0.2058(3) 0.6533(3) 0.0896(16) Uani 1 1 d . . . . .
C53 C 0.8138(3) 0.9464(2) 0.3170(2) 0.0467(8) Uani 1 1 d . . . . .
C52 C 0.5319(3) 0.9367(2) 0.3527(2) 0.0563(10) Uani 1 1 d . . . . .
H52 H 0.534133 0.889751 0.321181 0.068 Uiso 1 1 calc R U . . .
C39 C 0.6866(4) 0.7213(3) 0.3602(2) 0.0546(10) Uani 1 1 d . . . . .
H39 H 0.748094 0.723717 0.386164 0.065 Uiso 1 1 calc R U . . .
C63 C 0.8967(4) 1.1881(3) 0.3702(3) 0.0768(16) Uani 1 1 d . . . . .
H63 H 0.944053 1.224015 0.410445 0.092 Uiso 1 1 calc R U . . .
C19 C 0.5165(4) 0.4240(2) 0.1467(2) 0.0572(11) Uani 1 1 d . . . . .
H19 H 0.470651 0.396394 0.162958 0.069 Uiso 1 1 calc R U . . .
C31 C 0.2306(3) 0.5481(3) 0.0763(2) 0.0657(13) Uani 1 1 d . . . . .
H31 H 0.172268 0.506939 0.062270 0.079 Uiso 1 1 calc R U . . .
C60 C 0.7572(4) 1.0815(3) 0.2495(3) 0.0608(11) Uani 1 1 d . . . . .
H60 H 0.710630 1.045755 0.208785 0.073 Uiso 1 1 calc R U . . .
C94 C 0.7036(4) 0.8957(2) 0.6989(2) 0.0601(10) Uani 1 1 d . . . . .
H94 H 0.777761 0.909284 0.695359 0.072 Uiso 1 1 calc R U . . .
C42 C 0.6965(4) 0.8805(3) 0.1603(2) 0.0627(11) Uani 1 1 d . . . . .
H42 H 0.770784 0.885557 0.170709 0.075 Uiso 1 1 calc R U . . .
C92 C 0.5186(5) 0.8287(2) 0.6440(3) 0.0762(15) Uani 1 1 d . . . . .
H92 H 0.467884 0.798288 0.603672 0.091 Uiso 1 1 calc R U . . .
C51 C 0.4507(4) 0.9474(3) 0.3947(3) 0.0694(13) Uani 1 1 d . . . . .
H51 H 0.398035 0.907576 0.391450 0.083 Uiso 1 1 calc R U . . .
C32 C 0.2139(4) 0.6073(4) 0.0740(3) 0.0780(17) Uani 1 1 d . . . . .
H32 H 0.144023 0.606152 0.058423 0.094 Uiso 1 1 calc R U . . .
C33 C 0.2994(4) 0.6686(3) 0.0945(3) 0.0708(14) Uani 1 1 d . . . . .
H33 H 0.287099 0.708455 0.092497 0.085 Uiso 1 1 calc R U . . .
C90 C 0.5576(4) 0.9021(2) 0.7692(3) 0.0623(11) Uani 1 1 d . . . . .
H90 H 0.532772 0.919516 0.812412 0.075 Uiso 1 1 calc R U . . .
C106 C 0.6877(4) 0.9572(3) 0.9380(3) 0.0650(12) Uani 1 1 d . . . . .
H106 H 0.700848 0.912680 0.908893 0.078 Uiso 1 1 calc R U . . .
C49 C 0.5260(4) 1.0763(3) 0.4473(2) 0.0643(11) Uani 1 1 d . . . . .
H49 H 0.524183 1.123031 0.479640 0.077 Uiso 1 1 calc R U . . .
C81 C 0.5309(4) 0.7570(2) 0.8560(2) 0.0607(11) Uani 1 1 d . . . . .
H81 H 0.481264 0.781570 0.880958 0.073 Uiso 1 1 calc R U . . .
C56 C 0.9704(5) 0.8808(3) 0.3313(3) 0.0797(15) Uani 1 1 d . . . . .
H56 H 1.022800 0.858771 0.336033 0.096 Uiso 1 1 calc R U . . .
C44 C 0.5330(4) 0.8241(3) 0.0772(2) 0.0653(12) Uani 1 1 d . . . . .
H44 H 0.496996 0.792428 0.031824 0.078 Uiso 1 1 calc R U . . .
C93 C 0.6286(5) 0.8483(3) 0.6394(3) 0.0734(14) Uani 1 1 d . . . . .
H93 H 0.652617 0.829539 0.595961 0.088 Uiso 1 1 calc R U . . .
C108 C 0.9743(4) 1.0142(3) 0.8946(3) 0.0847(16) Uani 1 1 d . . . . .
H108 H 0.981167 1.063821 0.915350 0.102 Uiso 1 1 calc R U . . .
C45 C 0.4770(4) 0.8615(3) 0.1276(3) 0.0759(14) Uani 1 1 d . . . . .
H45 H 0.402005 0.854455 0.117085 0.091 Uiso 1 1 calc R U . . .
C50 C 0.4467(4) 1.0168(3) 0.4416(3) 0.0690(13) Uani 1 1 d . . . . .
H50 H 0.390796 1.023643 0.469373 0.083 Uiso 1 1 calc R U . . .
C61 C 0.8054(5) 1.1496(3) 0.2571(4) 0.0817(17) Uani 1 1 d . . . . .
H61 H 0.791532 1.159589 0.221215 0.098 Uiso 1 1 calc R U . . .
C46 C 0.5301(4) 0.9102(3) 0.1945(2) 0.0656(12) Uani 1 1 d . . . . .
H46 H 0.491050 0.936539 0.228553 0.079 Uiso 1 1 calc R U . . .
C62 C 0.8735(5) 1.2024(3) 0.3175(4) 0.089(2) Uani 1 1 d . . . . .
H62 H 0.904141 1.248276 0.322561 0.107 Uiso 1 1 calc R U . . .
C55 C 0.8729(5) 0.8707(3) 0.3543(3) 0.0873(17) Uani 1 1 d . . . . .
H55 H 0.858495 0.840958 0.374704 0.105 Uiso 1 1 calc R U . . .
C58 C 0.9138(4) 0.9569(3) 0.2932(3) 0.0693(13) Uani 1 1 d . . . . .
H58 H 0.929034 0.985991 0.272044 0.083 Uiso 1 1 calc R U . . .
C43 C 0.6413(5) 0.8326(3) 0.0926(2) 0.0729(14) Uani 1 1 d . . . . .
H43 H 0.679455 0.806322 0.057804 0.087 Uiso 1 1 calc R U . . .
C104 C 0.6328(4) 1.0358(3) 1.0445(3) 0.0709(13) Uani 1 1 d . . . . .
H104 H 0.607965 1.043951 1.086710 0.085 Uiso 1 1 calc R U . . .
C91 C 0.4842(4) 0.8540(3) 0.7080(3) 0.0781(15) Uani 1 1 d . . . . .
H91 H 0.410156 0.838841 0.710869 0.094 Uiso 1 1 calc R U . . .
C54 C 0.7929(4) 0.9034(3) 0.3485(3) 0.0747(15) Uani 1 1 d . . . . .
H54 H 0.726682 0.896367 0.365498 0.090 Uiso 1 1 calc R U . . .
C111 C 0.9583(5) 0.8672(3) 0.8332(4) 0.0873(18) Uani 1 1 d . . . . .
H111 H 0.953067 0.817741 0.812117 0.105 Uiso 1 1 calc R U . . .
C105 C 0.6501(4) 0.9703(3) 1.0007(3) 0.0761(14) Uani 1 1 d . . . . .
H105 H 0.636533 0.933958 1.013285 0.091 Uiso 1 1 calc R U . . .
C110 C 1.0469(5) 0.9159(4) 0.8800(4) 0.0923(19) Uani 1 1 d . . . . .
H110 H 1.102474 0.899885 0.891629 0.111 Uiso 1 1 calc R U . . .
C57 C 0.9907(5) 0.9240(4) 0.3009(4) 0.0892(17) Uani 1 1 d . . . . .
H57 H 1.057965 0.931394 0.284987 0.107 Uiso 1 1 calc R U . . .
C109 C 1.0556(5) 0.9886(4) 0.9105(4) 0.113(2) Uani 1 1 d . . . . .
H109 H 1.117387 1.021409 0.942459 0.135 Uiso 1 1 calc R U . . .
O3 O 0.1845(5) 0.0906(5) 0.4497(4) 0.218(4) Uani 1 1 d . . . . .
O2 O 0.8162(7) 0.0545(5) 0.5228(5) 0.228(4) Uani 1 1 d . . . . .
H9B H 0.888(3) 0.521(2) 0.700(2) 0.040(10) Uiso 1 1 d . . . . .
H1A H 0.898(4) 0.536(3) 0.205(2) 0.054(13) Uiso 1 1 d . . . . .
H1B H 0.943(4) 0.507(2) 0.134(3) 0.057(13) Uiso 1 1 d . . . . .
H9A H 0.935(4) 0.494(2) 0.630(2) 0.051(12) Uiso 1 1 d . . . . .
H10B H 0.789(4) 0.370(3) 0.765(3) 0.057(14) Uiso 1 1 d . . . . .
H10A H 0.784(4) 0.436(3) 0.772(3) 0.052(13) Uiso 1 1 d . . . . .
H2B H 0.794(4) 0.383(3) 0.273(3) 0.063(14) Uiso 1 1 d . . . . .
H2A H 0.797(4) 0.452(3) 0.284(3) 0.056(15) Uiso 1 1 d . . . . .
H40B H 0.074(4) 0.397(2) 0.3684(12) 0.074(17) Uiso 1 1 d D . . . .
H11A H 0.931(4) 0.590(2) 0.0646(17) 0.059(13) Uiso 1 1 d D . . . .
H40A H 0.063(4) 0.409(2) 0.4342(19) 0.061(14) Uiso 1 1 d D . . . .
H11B H 0.949(5) 0.616(2) 0.1343(14) 0.09(2) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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 W1 C1 39.15(12) . . ?
C2 W1 C8 97.28(13) . . ?
C1 W1 C8 92.99(12) . . ?
C2 W1 C5 117.39(12) . . ?
C1 W1 C5 78.91(12) . . ?
C8 W1 C5 72.73(12) . . ?
C2 W1 C6 83.67(13) . . ?
C1 W1 C6 110.07(12) . . ?
C8 W1 C6 141.40(12) . . ?
C5 W1 C6 140.35(12) . . ?
C2 W1 C3 76.10(13) . . ?
C1 W1 C3 111.50(13) . . ?
C8 W1 C3 71.31(12) . . ?
C5 W1 C3 142.94(13) . . ?
C6 W1 C3 71.53(13) . . ?
C2 W1 C7 102.06(13) . . ?
C1 W1 C7 83.50(12) . . ?
C8 W1 C7 143.87(12) . . ?
C5 W1 C7 71.31(12) . . ?
C6 W1 C7 71.56(12) . . ?
C3 W1 C7 143.02(12) . . ?
C2 W1 C4 160.35(13) . . ?
C1 W1 C4 160.50(13) . . ?
C8 W1 C4 85.07(12) . . ?
C5 W1 C4 82.00(12) . . ?
C6 W1 C4 82.47(12) . . ?
C3 W1 C4 86.31(13) . . ?
C7 W1 C4 86.67(13) . . ?
C10 W2 C9 39.00(12) . . ?
C10 W2 C16 96.53(13) . . ?
C9 W2 C16 91.81(12) . . ?
C10 W2 C15 102.03(13) . . ?
C9 W2 C15 83.62(12) . . ?
C16 W2 C15 143.55(12) . . ?
C10 W2 C13 117.23(12) . . ?
C9 W2 C13 78.92(12) . . ?
C16 W2 C13 71.90(12) . . ?
C15 W2 C13 71.73(12) . . ?
C10 W2 C11 79.46(15) . . ?
C9 W2 C11 114.76(15) . . ?
C16 W2 C11 71.96(14) . . ?
C15 W2 C11 142.07(14) . . ?
C13 W2 C11 141.60(14) . . ?
C10 W2 C14 81.90(13) . . ?
C9 W2 C14 108.12(13) . . ?
C16 W2 C14 143.03(13) . . ?
C15 W2 C14 71.29(13) . . ?
C13 W2 C14 141.18(13) . . ?
C11 W2 C14 71.46(14) . . ?
C10 W2 C12 160.16(13) . . ?
C9 W2 C12 160.65(13) . . ?
C16 W2 C12 87.56(13) . . ?
C15 W2 C12 85.44(13) . . ?
C13 W2 C12 82.51(12) . . ?
C11 W2 C12 83.41(15) . . ?
C14 W2 C12 83.22(13) . . ?
C29 P1 C17 111.19(17) . . ?
C29 P1 C23 108.15(16) . . ?
C17 P1 C23 109.19(16) . . ?
C29 P1 C35 109.39(16) . . ?
C17 P1 C35 108.20(15) . . ?
C23 P1 C35 110.74(16) . . ?
C71 P3 C65 110.09(16) . . ?
C71 P3 C77 110.84(16) . . ?
C65 P3 C77 107.44(15) . . ?
C71 P3 C83 108.33(15) . . ?
C65 P3 C83 109.71(15) . . ?
C77 P3 C83 110.43(15) . . ?
C59 P2 C47 109.63(17) . . ?
C59 P2 C53 108.32(18) . . ?
C47 P2 C53 113.17(17) . . ?
C59 P2 C41 109.52(17) . . ?
C47 P2 C41 107.99(17) . . ?
C53 P2 C41 108.15(17) . . ?
C89 P4 C107 109.69(19) . . ?
C89 P4 C95 107.15(17) . . ?
C107 P4 C95 113.83(18) . . ?
C89 P4 C101 111.05(19) . . ?
C107 P4 C101 104.83(18) . . ?
C95 P4 C101 110.35(17) . . ?
H40B O4 H40A 107(4) . . ?
H11A O1 H11B 107(4) . . ?
C9 N9 H9B 121(3) . . ?
C9 N9 H9A 124(3) . . ?
H9B N9 H9A 115(4) . . ?
N6 C6 W1 178.9(3) . . ?
N13 C13 W2 177.1(3) . . ?
C10 N10 H10B 119(4) . . ?
C10 N10 H10A 118(3) . . ?
H10B N10 H10A 121(5) . . ?
N10 C10 C9 140.2(4) . . ?
N10 C10 W2 149.1(3) . . ?
C9 C10 W2 70.69(19) . . ?
N1 C1 C2 139.1(3) . . ?
N1 C1 W1 150.8(3) . . ?
C2 C1 W1 70.09(19) . . ?
C84 C83 C88 119.4(3) . . ?
C84 C83 P3 120.3(3) . . ?
C88 C83 P3 120.1(3) . . ?
N5 C5 W1 177.2(3) . . ?
N16 C16 W2 179.3(4) . . ?
C35 C36 C37 119.6(4) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C2 N2 H2B 114(3) . . ?
C2 N2 H2A 121(4) . . ?
H2B N2 H2A 124(5) . . ?
C30 C29 C34 119.7(3) . . ?
C30 C29 P1 122.7(3) . . ?
C34 C29 P1 117.6(3) . . ?
C36 C35 C40 120.1(3) . . ?
C36 C35 P1 121.3(3) . . ?
C40 C35 P1 118.5(3) . . ?
N9 C9 C10 139.7(3) . . ?
N9 C9 W2 149.9(3) . . ?
C10 C9 W2 70.31(19) . . ?
C28 C23 C24 120.2(3) . . ?
C28 C23 P1 121.1(3) . . ?
C24 C23 P1 118.6(3) . . ?
C70 C65 C66 120.1(3) . . ?
C70 C65 P3 121.5(3) . . ?
C66 C65 P3 118.4(3) . . ?
C79 C78 C77 120.2(4) . . ?
C79 C78 H78 119.9 . . ?
C77 C78 H78 119.9 . . ?
C69 C70 C65 119.3(3) . . ?
C69 C70 H70 120.4 . . ?
C65 C70 H70 120.4 . . ?
N7 C7 W1 176.4(3) . . ?
C87 C88 C83 119.4(4) . . ?
C87 C88 H88 120.3 . . ?
C83 C88 H88 120.3 . . ?
C1 N1 H1A 123(3) . . ?
C1 N1 H1B 122(3) . . ?
H1A N1 H1B 115(4) . . ?
N4 C4 W1 177.0(3) . . ?
C76 C71 C72 119.5(3) . . ?
C76 C71 P3 119.3(3) . . ?
C72 C71 P3 121.2(3) . . ?
C73 C72 C71 119.5(4) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C67 C66 C65 119.8(3) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
N8 C8 W1 177.3(3) . . ?
C82 C77 C78 120.2(3) . . ?
C82 C77 P3 121.6(3) . . ?
C78 C77 P3 118.2(3) . . ?
C17 C22 C21 119.6(3) . . ?
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C38 C37 C36 119.9(4) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C22 C17 C18 120.1(3) . . ?
C22 C17 P1 121.0(3) . . ?
C18 C17 P1 118.9(3) . . ?
C68 C69 C70 120.5(3) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 H69 119.7 . . ?
C31 C30 C29 119.8(4) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
N2 C2 C1 140.0(4) . . ?
N2 C2 W1 149.1(3) . . ?
C1 C2 W1 70.76(19) . . ?
C39 C40 C35 119.8(4) . . ?
C39 C40 H40 120.1 . . ?
C35 C40 H40 120.1 . . ?
C69 C68 C67 120.3(3) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
N12 C12 W2 179.4(4) . . ?
C60 C59 C64 120.1(4) . . ?
C60 C59 P2 120.9(3) . . ?
C64 C59 P2 118.9(3) . . ?
C73 C74 C75 120.7(4) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
C66 C67 C68 120.0(3) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C42 C41 C46 118.7(4) . . ?
C42 C41 P2 120.2(3) . . ?
C46 C41 P2 121.1(3) . . ?
C96 C95 C100 118.8(3) . . ?
C96 C95 P4 120.8(3) . . ?
C100 C95 P4 120.4(3) . . ?
C48 C47 C52 119.1(4) . . ?
C48 C47 P2 120.6(3) . . ?
C52 C47 P2 120.2(3) . . ?
C78 C79 C80 119.4(4) . . ?
C78 C79 H79 120.3 . . ?
C80 C79 H79 120.3 . . ?
C90 C89 C94 119.5(4) . . ?
C90 C89 P4 121.0(3) . . ?
C94 C89 P4 119.0(3) . . ?
C27 C28 C23 119.2(4) . . ?
C27 C28 H28 120.4 . . ?
C23 C28 H28 120.4 . . ?
C85 C84 C83 120.8(4) . . ?
C85 C84 H84 119.6 . . ?
C83 C84 H84 119.6 . . ?
C112 C107 C108 118.7(4) . . ?
C112 C107 P4 120.7(4) . . ?
C108 C107 P4 119.5(3) . . ?
N14 C14 W2 177.1(3) . . ?
C97 C96 C95 119.6(4) . . ?
C97 C96 H96 120.2 . . ?
C95 C96 H96 120.2 . . ?
N11 C11 W2 175.5(5) . . ?
C84 C85 C86 119.8(4) . . ?
C84 C85 H85 120.1 . . ?
C86 C85 H85 120.1 . . ?
C99 C100 C95 120.2(4) . . ?
C99 C100 H100 119.9 . . ?
C95 C100 H100 119.9 . . ?
C20 C21 C22 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C77 C82 C81 119.2(4) . . ?
C77 C82 H82 120.4 . . ?
C81 C82 H82 120.4 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
N15 C15 W2 176.8(3) . . ?
C74 C73 C72 120.7(4) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C63 C64 C59 119.6(5) . . ?
C63 C64 H64 120.2 . . ?
C59 C64 H64 120.2 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
N3 C3 W1 171.7(3) . . ?
C97 C98 C99 120.1(4) . . ?
C97 C98 H98 120.0 . . ?
C99 C98 H98 120.0 . . ?
C33 C34 C29 119.6(4) . . ?
C33 C34 H34 120.2 . . ?
C29 C34 H34 120.2 . . ?
C71 C76 C75 120.2(4) . . ?
C71 C76 H76 119.9 . . ?
C75 C76 H76 119.9 . . ?
C101 C102 C103 120.9(4) . . ?
C101 C102 H102 119.5 . . ?
C103 C102 H102 119.5 . . ?
C81 C80 C79 120.8(4) . . ?
C81 C80 H80 119.6 . . ?
C79 C80 H80 119.6 . . ?
C85 C86 C87 119.8(4) . . ?
C85 C86 H86 120.1 . . ?
C87 C86 H86 120.1 . . ?
C37 C38 C39 120.7(4) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C98 C97 C96 121.0(4) . . ?
C98 C97 H97 119.5 . . ?
C96 C97 H97 119.5 . . ?
C88 C87 C86 120.7(4) . . ?
C88 C87 H87 119.6 . . ?
C86 C87 H87 119.6 . . ?
C100 C99 C98 120.2(4) . . ?
C100 C99 H99 119.9 . . ?
C98 C99 H99 119.9 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C74 C75 C76 119.5(4) . . ?
C74 C75 H75 120.3 . . ?
C76 C75 H75 120.3 . . ?
C104 C103 C102 119.5(4) . . ?
C104 C103 H103 120.2 . . ?
C102 C103 H103 120.2 . . ?
C111 C112 C107 121.6(5) . . ?
C111 C112 H112 119.2 . . ?
C107 C112 H112 119.2 . . ?
C49 C48 C47 120.4(4) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C102 C101 C106 118.9(4) . . ?
C102 C101 P4 123.2(3) . . ?
C106 C101 P4 117.7(3) . . ?
C54 C53 C58 119.4(4) . . ?
C54 C53 P2 122.3(3) . . ?
C58 C53 P2 118.1(3) . . ?
C51 C52 C47 120.0(4) . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
C40 C39 C38 119.8(4) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C62 C63 C64 120.2(5) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C32 C31 C30 120.1(5) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C59 C60 C61 119.1(5) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 H60 120.4 . . ?
C93 C94 C89 120.0(5) . . ?
C93 C94 H94 120.0 . . ?
C89 C94 H94 120.0 . . ?
C41 C42 C43 119.8(4) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C91 C92 C93 119.6(5) . . ?
C91 C92 H92 120.2 . . ?
C93 C92 H92 120.2 . . ?
C52 C51 C50 120.4(4) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C31 C32 C33 120.6(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C89 C90 C91 118.9(5) . . ?
C89 C90 H90 120.6 . . ?
C91 C90 H90 120.6 . . ?
C105 C106 C101 119.6(4) . . ?
C105 C106 H106 120.2 . . ?
C101 C106 H106 120.2 . . ?
C48 C49 C50 120.1(4) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C80 C81 C82 120.1(4) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 H81 119.9 . . ?
C55 C56 C57 118.7(5) . . ?
C55 C56 H56 120.7 . . ?
C57 C56 H56 120.7 . . ?
C45 C44 C43 120.0(4) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C92 C93 C94 120.4(5) . . ?
C92 C93 H93 119.8 . . ?
C94 C93 H93 119.8 . . ?
C109 C108 C107 118.6(5) . . ?
C109 C108 H108 120.7 . . ?
C107 C108 H108 120.7 . . ?
C44 C45 C46 120.6(4) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C51 C50 C49 120.0(4) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C62 C61 C60 120.3(5) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C45 C46 C41 120.4(4) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C63 C62 C61 120.6(4) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C56 C55 C54 122.1(5) . . ?
C56 C55 H55 118.9 . . ?
C54 C55 H55 118.9 . . ?
C57 C58 C53 119.6(5) . . ?
C57 C58 H58 120.2 . . ?
C53 C58 H58 120.2 . . ?
C44 C43 C42 120.5(5) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C105 C104 C103 120.3(4) . . ?
C105 C104 H104 119.8 . . ?
C103 C104 H104 119.8 . . ?
C92 C91 C90 121.5(5) . . ?
C92 C91 H91 119.3 . . ?
C90 C91 H91 119.3 . . ?
C53 C54 C55 118.8(5) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C110 C111 C112 119.3(5) . . ?
C110 C111 H111 120.3 . . ?
C112 C111 H111 120.3 . . ?
C104 C105 C106 120.8(5) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C111 C110 C109 120.6(5) . . ?
C111 C110 H110 119.7 . . ?
C109 C110 H110 119.7 . . ?
C56 C57 C58 121.4(5) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 H57 119.3 . . ?
C110 C109 C108 121.3(6) . . ?
C110 C109 H109 119.4 . . ?
C108 C109 H109 119.4 . . ?
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
W1 C2 2.040(3) . ?
W1 C1 2.048(3) . ?
W1 C8 2.170(3) . ?
W1 C5 2.178(3) . ?
W1 C6 2.184(3) . ?
W1 C3 2.184(3) . ?
W1 C7 2.187(3) . ?
W1 C4 2.250(3) . ?
W2 C10 2.044(3) . ?
W2 C9 2.049(3) . ?
W2 C16 2.175(3) . ?
W2 C15 2.178(3) . ?
W2 C13 2.179(3) . ?
W2 C11 2.179(3) . ?
W2 C14 2.182(3) . ?
W2 C12 2.251(4) . ?
P1 C29 1.789(3) . ?
P1 C17 1.793(3) . ?
P1 C23 1.797(3) . ?
P1 C35 1.801(3) . ?
P3 C71 1.793(3) . ?
P3 C65 1.793(3) . ?
P3 C77 1.798(3) . ?
P3 C83 1.800(3) . ?
P2 C59 1.783(4) . ?
P2 C47 1.788(4) . ?
P2 C53 1.790(4) . ?
P2 C41 1.802(4) . ?
P4 C89 1.788(4) . ?
P4 C107 1.792(4) . ?
P4 C95 1.794(4) . ?
P4 C101 1.794(4) . ?
O4 H40B 0.845(19) . ?
O4 H40A 0.837(19) . ?
O1 H11A 0.831(19) . ?
O1 H11B 0.844(19) . ?
N9 C9 1.304(4) . ?
N9 H9B 0.91(4) . ?
N9 H9A 0.92(5) . ?
N13 C13 1.141(4) . ?
N5 C5 1.138(4) . ?
C6 N6 1.134(4) . ?
N10 C10 1.296(5) . ?
N10 H10B 0.79(5) . ?
N10 H10A 0.80(5) . ?
C10 C9 1.366(4) . ?
C1 N1 1.301(4) . ?
C1 C2 1.369(4) . ?
C83 C84 1.380(5) . ?
C83 C88 1.397(5) . ?
N8 C8 1.145(5) . ?
N15 C15 1.141(4) . ?
C16 N16 1.152(5) . ?
C36 C35 1.387(5) . ?
C36 C37 1.394(5) . ?
C36 H36 0.9300 . ?
N4 C4 1.110(5) . ?
N2 C2 1.295(5) . ?
N2 H2B 0.87(5) . ?
N2 H2A 0.72(5) . ?
C29 C30 1.388(5) . ?
C29 C34 1.394(5) . ?
C35 C40 1.398(5) . ?
C23 C28 1.393(5) . ?
C23 C24 1.393(5) . ?
C65 C70 1.390(5) . ?
C65 C66 1.394(5) . ?
C78 C79 1.382(6) . ?
C78 C77 1.393(5) . ?
C78 H78 0.9300 . ?
C70 C69 1.386(5) . ?
C70 H70 0.9300 . ?
C7 N7 1.143(4) . ?
C88 C87 1.374(5) . ?
C88 H88 0.9300 . ?
N1 H1A 0.86(5) . ?
N1 H1B 0.98(5) . ?
N14 C14 1.140(5) . ?
C71 C76 1.381(5) . ?
C71 C72 1.393(5) . ?
C72 C73 1.380(5) . ?
C72 H72 0.9300 . ?
C66 C67 1.377(5) . ?
C66 H66 0.9300 . ?
C77 C82 1.387(5) . ?
C22 C17 1.390(5) . ?
C22 C21 1.393(5) . ?
C22 H22 0.9300 . ?
C37 C38 1.378(7) . ?
C37 H37 0.9300 . ?
C17 C18 1.394(5) . ?
C69 C68 1.370(6) . ?
C69 H69 0.9300 . ?
N3 C3 1.140(5) . ?
C30 C31 1.380(6) . ?
C30 H30 0.9300 . ?
C40 C39 1.384(6) . ?
C40 H40 0.9300 . ?
N12 C12 1.113(5) . ?
C68 C67 1.387(6) . ?
C68 H68 0.9300 . ?
C59 C60 1.382(6) . ?
C59 C64 1.398(6) . ?
C74 C73 1.358(7) . ?
C74 C75 1.376(7) . ?
C74 H74 0.9300 . ?
C67 H67 0.9300 . ?
C18 C19 1.387(5) . ?
C18 H18 0.9300 . ?
C41 C42 1.372(6) . ?
C41 C46 1.379(6) . ?
C95 C96 1.400(5) . ?
C95 C100 1.405(5) . ?
C47 C48 1.391(5) . ?
C47 C52 1.404(5) . ?
C79 C80 1.385(7) . ?
C79 H79 0.9300 . ?
C89 C90 1.385(6) . ?
C89 C94 1.398(6) . ?
C28 C27 1.382(5) . ?
C28 H28 0.9300 . ?
C84 C85 1.377(5) . ?
C84 H84 0.9300 . ?
C107 C112 1.379(6) . ?
C107 C108 1.393(7) . ?
C96 C97 1.394(6) . ?
C96 H96 0.9300 . ?
C11 N11 1.135(5) . ?
C85 C86 1.378(7) . ?
C85 H85 0.9300 . ?
C100 C99 1.383(5) . ?
C100 H100 0.9300 . ?
C21 C20 1.372(6) . ?
C21 H21 0.9300 . ?
C20 C19 1.380(6) . ?
C20 H20 0.9300 . ?
C27 C26 1.376(6) . ?
C27 H27 0.9300 . ?
C82 C81 1.396(6) . ?
C82 H82 0.9300 . ?
C24 C25 1.381(5) . ?
C24 H24 0.9300 . ?
C73 H73 0.9300 . ?
C64 C63 1.373(6) . ?
C64 H64 0.9300 . ?
C26 C25 1.386(6) . ?
C26 H26 0.9300 . ?
C98 C97 1.362(7) . ?
C98 C99 1.389(6) . ?
C98 H98 0.9300 . ?
C34 C33 1.375(6) . ?
C34 H34 0.9300 . ?
C76 C75 1.390(6) . ?
C76 H76 0.9300 . ?
C102 C101 1.375(5) . ?
C102 C103 1.384(6) . ?
C102 H102 0.9300 . ?
C80 C81 1.377(7) . ?
C80 H80 0.9300 . ?
C86 C87 1.384(7) . ?
C86 H86 0.9300 . ?
C38 C39 1.386(7) . ?
C38 H38 0.9300 . ?
C97 H97 0.9300 . ?
C87 H87 0.9300 . ?
C99 H99 0.9300 . ?
C25 H25 0.9300 . ?
C75 H75 0.9300 . ?
C103 C104 1.376(7) . ?
C103 H103 0.9300 . ?
C112 C111 1.375(7) . ?
C112 H112 0.9300 . ?
C48 C49 1.376(6) . ?
C48 H48 0.9300 . ?
C101 C106 1.399(5) . ?
C53 C54 1.377(5) . ?
C53 C58 1.384(6) . ?
C52 C51 1.374(6) . ?
C52 H52 0.9300 . ?
C39 H39 0.9300 . ?
C63 C62 1.368(9) . ?
C63 H63 0.9300 . ?
C19 H19 0.9300 . ?
C31 C32 1.368(8) . ?
C31 H31 0.9300 . ?
C60 C61 1.387(7) . ?
C60 H60 0.9300 . ?
C94 C93 1.380(7) . ?
C94 H94 0.9300 . ?
C42 C43 1.396(6) . ?
C42 H42 0.9300 . ?
C92 C91 1.362(8) . ?
C92 C93 1.374(8) . ?
C92 H92 0.9300 . ?
C51 C50 1.380(7) . ?
C51 H51 0.9300 . ?
C32 C33 1.375(8) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C90 C91 1.394(7) . ?
C90 H90 0.9300 . ?
C106 C105 1.381(6) . ?
C106 H106 0.9300 . ?
C49 C50 1.389(7) . ?
C49 H49 0.9300 . ?
C81 H81 0.9300 . ?
C56 C55 1.346(8) . ?
C56 C57 1.361(8) . ?
C56 H56 0.9300 . ?
C44 C45 1.351(7) . ?
C44 C43 1.351(7) . ?
C44 H44 0.9300 . ?
C93 H93 0.9300 . ?
C108 C109 1.381(8) . ?
C108 H108 0.9300 . ?
C45 C46 1.379(6) . ?
C45 H45 0.9300 . ?
C50 H50 0.9300 . ?
C61 C62 1.373(9) . ?
C61 H61 0.9300 . ?
C46 H46 0.9300 . ?
C62 H62 0.9300 . ?
C55 C54 1.394(7) . ?
C55 H55 0.9300 . ?
C58 C57 1.380(7) . ?
C58 H58 0.9300 . ?
C43 H43 0.9300 . ?
C104 C105 1.360(7) . ?
C104 H104 0.9300 . ?
C91 H91 0.9300 . ?
C54 H54 0.9300 . ?
C111 C110 1.348(9) . ?
C111 H111 0.9300 . ?
C105 H105 0.9300 . ?
C110 C109 1.366(9) . ?
C110 H110 0.9300 . ?
C57 H57 0.9300 . ?
C109 H109 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C96 H96 N4 0.93 2.55 3.419(5) 156.0 1_566 yes
C102 H102 N8 0.93 2.69 3.434(5) 137.8 1_566 yes
C48 H48 N16 0.93 2.69 3.396(5) 133.2 1_565 yes
N1 H1B O1 0.98(5) 2.13(5) 2.894(4) 134(4) . yes
N9 H9A O4 0.92(5) 2.23(5) 2.973(4) 137(4) 2_666 yes
N10 H10A N7 0.80(5) 2.35(5) 3.088(5) 154(4) 2_766 yes
N2 H2A N15 0.72(5) 2.38(5) 3.055(5) 157(5) 2_766 yes
O4 H40B N6 0.845(19) 2.07(2) 2.914(4) 174(5) 1_455 yes
O1 H11A N5 0.831(19) 2.12(2) 2.927(4) 164(5) 2_765 yes
O4 H40A N13 0.837(19) 2.11(2) 2.930(4) 166(5) 1_455 yes
O1 H11B N14 0.844(19) 2.19(3) 2.971(5) 154(5) 2_766 yes
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
C71 P3 C83 C84 -31.8(4) . . . . ?
C65 P3 C83 C84 88.4(3) . . . . ?
C77 P3 C83 C84 -153.3(3) . . . . ?
C71 P3 C83 C88 153.1(3) . . . . ?
C65 P3 C83 C88 -86.7(3) . . . . ?
C77 P3 C83 C88 31.6(4) . . . . ?
C17 P1 C29 C30 16.0(3) . . . . ?
C23 P1 C29 C30 135.9(3) . . . . ?
C35 P1 C29 C30 -103.4(3) . . . . ?
C17 P1 C29 C34 -165.6(3) . . . . ?
C23 P1 C29 C34 -45.7(3) . . . . ?
C35 P1 C29 C34 75.0(3) . . . . ?
C37 C36 C35 C40 0.2(5) . . . . ?
C37 C36 C35 P1 179.2(3) . . . . ?
C29 P1 C35 C36 -9.9(3) . . . . ?
C17 P1 C35 C36 -131.2(3) . . . . ?
C23 P1 C35 C36 109.2(3) . . . . ?
C29 P1 C35 C40 169.1(3) . . . . ?
C17 P1 C35 C40 47.8(3) . . . . ?
C23 P1 C35 C40 -71.8(3) . . . . ?
N10 C10 C9 N9 3.6(9) . . . . ?
W2 C10 C9 N9 -177.0(5) . . . . ?
N10 C10 C9 W2 -179.4(6) . . . . ?
C29 P1 C23 C28 137.7(3) . . . . ?
C17 P1 C23 C28 -101.2(3) . . . . ?
C35 P1 C23 C28 17.8(4) . . . . ?
C29 P1 C23 C24 -46.3(3) . . . . ?
C17 P1 C23 C24 74.9(3) . . . . ?
C35 P1 C23 C24 -166.1(3) . . . . ?
C71 P3 C65 C70 114.5(3) . . . . ?
C77 P3 C65 C70 -124.7(3) . . . . ?
C83 P3 C65 C70 -4.7(3) . . . . ?
C71 P3 C65 C66 -64.7(3) . . . . ?
C77 P3 C65 C66 56.1(3) . . . . ?
C83 P3 C65 C66 176.2(3) . . . . ?
C66 C65 C70 C69 0.9(5) . . . . ?
P3 C65 C70 C69 -178.3(3) . . . . ?
C84 C83 C88 C87 0.3(6) . . . . ?
P3 C83 C88 C87 175.5(4) . . . . ?
C65 P3 C71 C76 -171.6(3) . . . . ?
C77 P3 C71 C76 69.7(3) . . . . ?
C83 P3 C71 C76 -51.6(3) . . . . ?
C65 P3 C71 C72 6.9(3) . . . . ?
C77 P3 C71 C72 -111.8(3) . . . . ?
C83 P3 C71 C72 126.9(3) . . . . ?
C76 C71 C72 C73 -0.3(5) . . . . ?
P3 C71 C72 C73 -178.7(3) . . . . ?
C70 C65 C66 C67 -1.2(6) . . . . ?
P3 C65 C66 C67 178.0(3) . . . . ?
C79 C78 C77 C82 -1.9(6) . . . . ?
C79 C78 C77 P3 177.6(3) . . . . ?
C71 P3 C77 C82 -13.0(3) . . . . ?
C65 P3 C77 C82 -133.4(3) . . . . ?
C83 P3 C77 C82 107.0(3) . . . . ?
C71 P3 C77 C78 167.5(3) . . . . ?
C65 P3 C77 C78 47.2(3) . . . . ?
C83 P3 C77 C78 -72.5(3) . . . . ?
C35 C36 C37 C38 1.4(6) . . . . ?
C21 C22 C17 C18 0.3(6) . . . . ?
C21 C22 C17 P1 179.2(3) . . . . ?
C29 P1 C17 C22 120.3(3) . . . . ?
C23 P1 C17 C22 1.0(4) . . . . ?
C35 P1 C17 C22 -119.6(3) . . . . ?
C29 P1 C17 C18 -60.8(3) . . . . ?
C23 P1 C17 C18 180.0(3) . . . . ?
C35 P1 C17 C18 59.3(3) . . . . ?
C65 C70 C69 C68 0.3(6) . . . . ?
C34 C29 C30 C31 -1.6(5) . . . . ?
P1 C29 C30 C31 176.8(3) . . . . ?
N1 C1 C2 N2 5.0(9) . . . . ?
W1 C1 C2 N2 -176.4(6) . . . . ?
N1 C1 C2 W1 -178.6(5) . . . . ?
C36 C35 C40 C39 -1.1(5) . . . . ?
P1 C35 C40 C39 179.8(3) . . . . ?
C70 C69 C68 C67 -1.1(6) . . . . ?
C47 P2 C59 C60 -106.6(4) . . . . ?
C53 P2 C59 C60 129.5(4) . . . . ?
C41 P2 C59 C60 11.7(4) . . . . ?
C47 P2 C59 C64 69.4(4) . . . . ?
C53 P2 C59 C64 -54.5(4) . . . . ?
C41 P2 C59 C64 -172.2(3) . . . . ?
C65 C66 C67 C68 0.4(6) . . . . ?
C69 C68 C67 C66 0.8(7) . . . . ?
C22 C17 C18 C19 -1.3(6) . . . . ?
P1 C17 C18 C19 179.8(3) . . . . ?
C59 P2 C41 C42 83.7(4) . . . . ?
C47 P2 C41 C42 -157.0(3) . . . . ?
C53 P2 C41 C42 -34.2(4) . . . . ?
C59 P2 C41 C46 -96.8(4) . . . . ?
C47 P2 C41 C46 22.5(4) . . . . ?
C53 P2 C41 C46 145.4(4) . . . . ?
C89 P4 C95 C96 176.8(3) . . . . ?
C107 P4 C95 C96 -61.8(4) . . . . ?
C101 P4 C95 C96 55.8(4) . . . . ?
C89 P4 C95 C100 -1.2(4) . . . . ?
C107 P4 C95 C100 120.3(3) . . . . ?
C101 P4 C95 C100 -122.2(3) . . . . ?
C59 P2 C47 C48 -9.9(4) . . . . ?
C53 P2 C47 C48 111.1(3) . . . . ?
C41 P2 C47 C48 -129.2(3) . . . . ?
C59 P2 C47 C52 166.5(3) . . . . ?
C53 P2 C47 C52 -72.4(4) . . . . ?
C41 P2 C47 C52 47.3(4) . . . . ?
C77 C78 C79 C80 1.6(6) . . . . ?
C107 P4 C89 C90 131.2(3) . . . . ?
C95 P4 C89 C90 -104.8(4) . . . . ?
C101 P4 C89 C90 15.8(4) . . . . ?
C107 P4 C89 C94 -56.3(4) . . . . ?
C95 P4 C89 C94 67.7(4) . . . . ?
C101 P4 C89 C94 -171.7(3) . . . . ?
C24 C23 C28 C27 0.0(6) . . . . ?
P1 C23 C28 C27 176.0(3) . . . . ?
C88 C83 C84 C85 -0.3(6) . . . . ?
P3 C83 C84 C85 -175.5(3) . . . . ?
C89 P4 C107 C112 -22.9(4) . . . . ?
C95 P4 C107 C112 -142.9(4) . . . . ?
C101 P4 C107 C112 96.4(4) . . . . ?
C89 P4 C107 C108 169.7(4) . . . . ?
C95 P4 C107 C108 49.6(5) . . . . ?
C101 P4 C107 C108 -71.0(4) . . . . ?
C100 C95 C96 C97 -1.7(6) . . . . ?
P4 C95 C96 C97 -179.7(3) . . . . ?
C83 C84 C85 C86 1.0(7) . . . . ?
C96 C95 C100 C99 2.4(6) . . . . ?
P4 C95 C100 C99 -179.6(3) . . . . ?
C17 C22 C21 C20 1.4(6) . . . . ?
C22 C21 C20 C19 -2.0(7) . . . . ?
C23 C28 C27 C26 -0.7(6) . . . . ?
C78 C77 C82 C81 0.1(6) . . . . ?
P3 C77 C82 C81 -179.3(3) . . . . ?
C28 C23 C24 C25 0.4(6) . . . . ?
P1 C23 C24 C25 -175.7(3) . . . . ?
C75 C74 C73 C72 -0.2(6) . . . . ?
C71 C72 C73 C74 0.2(6) . . . . ?
C60 C59 C64 C63 0.9(7) . . . . ?
P2 C59 C64 C63 -175.2(4) . . . . ?
C28 C27 C26 C25 0.9(7) . . . . ?
C30 C29 C34 C33 1.4(6) . . . . ?
P1 C29 C34 C33 -177.1(3) . . . . ?
C72 C71 C76 C75 0.4(6) . . . . ?
P3 C71 C76 C75 178.8(3) . . . . ?
C78 C79 C80 C81 0.4(7) . . . . ?
C84 C85 C86 C87 -1.6(7) . . . . ?
C36 C37 C38 C39 -2.2(7) . . . . ?
C99 C98 C97 C96 1.8(7) . . . . ?
C95 C96 C97 C98 -0.4(6) . . . . ?
C83 C88 C87 C86 -0.9(7) . . . . ?
C85 C86 C87 C88 1.6(8) . . . . ?
C95 C100 C99 C98 -1.0(6) . . . . ?
C97 C98 C99 C100 -1.1(6) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C27 C26 C25 C24 -0.5(6) . . . . ?
C73 C74 C75 C76 0.2(7) . . . . ?
C71 C76 C75 C74 -0.3(6) . . . . ?
C101 C102 C103 C104 -0.8(7) . . . . ?
C108 C107 C112 C111 0.4(8) . . . . ?
P4 C107 C112 C111 -167.2(5) . . . . ?
C52 C47 C48 C49 -0.5(6) . . . . ?
P2 C47 C48 C49 176.0(3) . . . . ?
C103 C102 C101 C106 -0.2(7) . . . . ?
C103 C102 C101 P4 -174.6(4) . . . . ?
C89 P4 C101 C102 -117.9(4) . . . . ?
C107 P4 C101 C102 123.8(4) . . . . ?
C95 P4 C101 C102 0.8(4) . . . . ?
C89 P4 C101 C106 67.7(4) . . . . ?
C107 P4 C101 C106 -50.7(4) . . . . ?
C95 P4 C101 C106 -173.6(3) . . . . ?
C59 P2 C53 C54 149.7(4) . . . . ?
C47 P2 C53 C54 27.9(5) . . . . ?
C41 P2 C53 C54 -91.7(4) . . . . ?
C59 P2 C53 C58 -36.0(4) . . . . ?
C47 P2 C53 C58 -157.8(4) . . . . ?
C41 P2 C53 C58 82.6(4) . . . . ?
C48 C47 C52 C51 0.8(6) . . . . ?
P2 C47 C52 C51 -175.7(3) . . . . ?
C35 C40 C39 C38 0.4(6) . . . . ?
C37 C38 C39 C40 1.3(7) . . . . ?
C59 C64 C63 C62 0.1(7) . . . . ?
C21 C20 C19 C18 1.0(7) . . . . ?
C17 C18 C19 C20 0.7(7) . . . . ?
C29 C30 C31 C32 0.9(6) . . . . ?
C64 C59 C60 C61 -0.7(7) . . . . ?
P2 C59 C60 C61 175.3(4) . . . . ?
C90 C89 C94 C93 1.0(6) . . . . ?
P4 C89 C94 C93 -171.7(4) . . . . ?
C46 C41 C42 C43 1.3(7) . . . . ?
P2 C41 C42 C43 -179.1(4) . . . . ?
C47 C52 C51 C50 -0.1(7) . . . . ?
C30 C31 C32 C33 0.1(7) . . . . ?
C29 C34 C33 C32 -0.5(7) . . . . ?
C31 C32 C33 C34 -0.3(7) . . . . ?
C94 C89 C90 C91 -0.8(6) . . . . ?
P4 C89 C90 C91 171.7(3) . . . . ?
C102 C101 C106 C105 1.3(7) . . . . ?
P4 C101 C106 C105 176.0(4) . . . . ?
C47 C48 C49 C50 -0.5(7) . . . . ?
C79 C80 C81 C82 -2.1(7) . . . . ?
C77 C82 C81 C80 1.9(7) . . . . ?
C91 C92 C93 C94 -2.6(7) . . . . ?
C89 C94 C93 C92 0.8(7) . . . . ?
C112 C107 C108 C109 -0.8(9) . . . . ?
P4 C107 C108 C109 166.9(5) . . . . ?
C43 C44 C45 C46 1.9(8) . . . . ?
C52 C51 C50 C49 -1.0(7) . . . . ?
C48 C49 C50 C51 1.3(7) . . . . ?
C59 C60 C61 C62 -0.5(8) . . . . ?
C44 C45 C46 C41 -1.5(8) . . . . ?
C42 C41 C46 C45 -0.1(7) . . . . ?
P2 C41 C46 C45 -179.7(4) . . . . ?
C64 C63 C62 C61 -1.2(8) . . . . ?
C60 C61 C62 C63 1.4(8) . . . . ?
C57 C56 C55 C54 -0.5(10) . . . . ?
C54 C53 C58 C57 0.3(8) . . . . ?
P2 C53 C58 C57 -174.2(5) . . . . ?
C45 C44 C43 C42 -0.6(8) . . . . ?
C41 C42 C43 C44 -1.0(8) . . . . ?
C102 C103 C104 C105 0.7(8) . . . . ?
C93 C92 C91 C90 2.8(8) . . . . ?
C89 C90 C91 C92 -1.0(7) . . . . ?
C58 C53 C54 C55 -1.0(8) . . . . ?
P2 C53 C54 C55 173.2(4) . . . . ?
C56 C55 C54 C53 1.2(10) . . . . ?
C107 C112 C111 C110 0.4(10) . . . . ?
C103 C104 C105 C106 0.4(9) . . . . ?
C101 C106 C105 C104 -1.4(8) . . . . ?
C112 C111 C110 C109 -0.8(11) . . . . ?
C55 C56 C57 C58 -0.2(10) . . . . ?
C53 C58 C57 C56 0.3(10) . . . . ?
C111 C110 C109 C108 0.3(12) . . . . ?
C107 C108 C109 C110 0.5(11) . . . . ?
