#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/53/7055315.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_7055315
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Khasanov, Salavat S.'
'Kuz`min, Alexey V.'
'Otsuka, Akihiro'
'Yamochi, Hideki'
'Saito, Gunzi'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Effective magnetic coupling with strong spin frustration in
 (Ph3MeP+)(C60•) and reversible C60•
 dimerization in (Ph3MeP+)(C60•)C6H5CN . Effect of
 solvent on structure and properties
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              2792
_journal_page_last               2798
_journal_paper_doi               10.1039/C5NJ02886H
_journal_volume                  40
_journal_year                    2016
_chemical_compound_source        no
_chemical_formula_moiety         'C120, 2(C19 H18 P), 2(C7 H5 N)'
_chemical_formula_sum            'C172 H46 N2 P2'
_chemical_formula_weight         2202.05
_chemical_melting_point          ?
_chemical_name_common            no
_chemical_name_systematic
'fullerene C60 salt with triphenylmethylphosphonium cations, benzonitrile solvate'
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-01-14 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                101.006(11)
_cell_angle_beta                 113.801(13)
_cell_angle_gamma                90.849(11)
_cell_formula_units_Z            1
_cell_length_a                   12.5760(18)
_cell_length_b                   13.8505(17)
_cell_length_c                   15.035(2)
_cell_measurement_reflns_used    3655
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.0590
_cell_measurement_theta_min      1.4520
_cell_volume                     2339.7(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.1621
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23224
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.758
_diffrn_reflns_theta_min         1.506
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       plate
_exptl_crystal_F_000             1122
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichlorobenzene/benzonitrile'
_exptl_crystal_size_max          0.523
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         11111
_refine_ls_number_restraints     1263
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1885
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0415P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4848
_reflns_number_total             11111
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj02886h2.cif
_cod_data_source_block           added_by_encifer
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        2339.8(6)
_cod_database_code               7055315
#BEGIN Tags that were not found in dictionaries:
_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   0.939
_shelx_estimated_absorpt_t_max   0.997
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
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
C401 C 0.2332(9) 0.8647(6) 0.3666(6) 0.0326(14) Uani 0.540(3) 1 d . U P A 1
C402 C 0.3152(6) 0.9274(5) 0.3555(6) 0.0272(14) Uani 0.540(3) 1 d . U P A 1
C403 C 0.4306(5) 0.9108(4) 0.4143(4) 0.0338(11) Uani 0.540(3) 1 d . U P A 1
C404 C 0.4239(7) 0.8381(5) 0.4714(5) 0.0288(13) Uani 0.540(3) 1 d . U P A 1
C405 C 0.3000(8) 0.8054(6) 0.4389(5) 0.0365(14) Uani 0.540(3) 1 d . U P A 1
C406 C 0.1348(7) 0.8176(6) 0.2860(6) 0.0338(16) Uani 0.540(3) 1 d . U P A 1
C407 C 0.0926(6) 0.7184(6) 0.2768(6) 0.0291(13) Uani 0.540(3) 1 d . U P A 1
C408 C 0.0421(6) 0.6716(5) 0.1722(6) 0.0275(13) Uani 0.540(3) 1 d . U P A 1
C409 C 0.0440(6) 0.7460(5) 0.1161(5) 0.0300(14) Uani 0.540(3) 1 d . U P A 1
C410 C 0.1022(6) 0.8359(5) 0.1871(5) 0.0296(13) Uani 0.540(3) 1 d . U P A 1
C411 C 0.2884(6) 0.9440(5) 0.2579(6) 0.0309(13) Uani 0.540(3) 1 d . U P A 1
C412 C 0.1804(5) 0.8996(4) 0.1734(5) 0.0321(12) Uani 0.540(3) 1 d . U P A 1
C413 C 0.2084(6) 0.8714(5) 0.0893(6) 0.0361(15) Uani 0.540(3) 1 d . U P A 1
C414 C 0.3291(6) 0.9013(4) 0.1166(5) 0.0365(12) Uani 0.540(3) 1 d . U P A 1
C415 C 0.3782(6) 0.9475(4) 0.2208(5) 0.0313(13) Uani 0.540(3) 1 d . U P A 1
C416 C 0.5187(5) 0.9113(4) 0.3810(4) 0.0327(12) Uani 0.540(3) 1 d . U P A 1
C417 C 0.4962(7) 0.9321(5) 0.2884(6) 0.029(2) Uani 0.540(3) 1 d . U P A 1
C418 C 0.5589(5) 0.8692(4) 0.2402(4) 0.0288(11) Uani 0.540(3) 1 d . U P A 1
C419 C 0.6270(5) 0.8119(4) 0.3108(4) 0.0299(11) Uani 0.540(3) 1 d . U P A 1
C420 C 0.6041(5) 0.8358(5) 0.3988(4) 0.0258(12) Uani 0.540(3) 1 d . U P A 1
C421 C 0.5021(6) 0.7671(5) 0.4864(5) 0.0269(13) Uani 0.540(3) 1 d . U P A 1
C422 C 0.5955(5) 0.7667(5) 0.4500(4) 0.0322(11) Uani 0.540(3) 1 d . U P A 1
C423 C 0.6115(5) 0.6680(5) 0.4179(4) 0.0342(13) Uani 0.540(3) 1 d . U P A 1
C424 C 0.5307(5) 0.6017(5) 0.4333(4) 0.0287(12) Uani 0.540(3) 1 d . U P A 1
C425 C 0.4651(6) 0.6653(5) 0.4754(4) 0.0339(13) Uani 0.540(3) 1 d . U P A 1
C427 C 0.3484(6) 0.6359(5) 0.4480(5) 0.0337(14) Uani 0.540(3) 1 d . U P A 1
C426 C 0.2639(8) 0.7085(6) 0.4323(5) 0.0313(14) Uani 0.540(3) 1 d . U P A 1
C428 C 0.2904(7) 0.5437(5) 0.3747(5) 0.0309(13) Uani 0.540(3) 1 d . U P A 1
C429 C 0.1729(6) 0.5633(7) 0.3096(6) 0.0295(16) Uani 0.540(3) 1 d . U P A 1
C430 C 0.1574(7) 0.6620(6) 0.3468(6) 0.0294(13) Uani 0.540(3) 1 d . U P A 1
C431 C 0.4470(9) 0.5230(5) 0.0837(6) 0.0326(14) Uani 0.540(3) 1 d . U P A 1
C432 C 0.3664(6) 0.4611(5) 0.0968(6) 0.0272(14) Uani 0.540(3) 1 d . U P A 1
C433 C 0.2506(5) 0.4776(4) 0.0382(4) 0.0338(11) Uani 0.540(3) 1 d . U P A 1
C434 C 0.2574(7) 0.5483(5) -0.0198(5) 0.0288(13) Uani 0.540(3) 1 d . U P A 1
C435 C 0.3793(8) 0.5809(6) 0.0122(5) 0.0365(14) Uani 0.540(3) 1 d . U P A 1
C436 C 0.5481(7) 0.5694(6) 0.1640(7) 0.0338(16) Uani 0.540(3) 1 d . U P A 1
C437 C 0.5903(6) 0.6689(6) 0.1738(6) 0.0291(13) Uani 0.540(3) 1 d . U P A 1
C438 C 0.6398(6) 0.7128(5) 0.2780(6) 0.0275(13) Uani 0.540(3) 1 d . U P A 1
C439 C 0.6356(6) 0.6404(5) 0.3335(5) 0.0300(14) Uani 0.540(3) 1 d . U P A 1
C440 C 0.5792(6) 0.5513(5) 0.2640(5) 0.0296(13) Uani 0.540(3) 1 d . U P A 1
C441 C 0.3954(6) 0.4414(5) 0.1944(6) 0.0309(13) Uani 0.540(3) 1 d . U P A 1
C442 C 0.5033(5) 0.4878(4) 0.2779(5) 0.0321(12) Uani 0.540(3) 1 d . U P A 1
C443 C 0.4753(6) 0.5144(5) 0.3629(6) 0.0361(15) Uani 0.540(3) 1 d . U P A 1
C444 C 0.3543(6) 0.4865(4) 0.3361(5) 0.0365(12) Uani 0.540(3) 1 d . U P A 1
C445 C 0.3047(6) 0.4414(4) 0.2309(5) 0.0313(13) Uani 0.540(3) 1 d . U P A 1
C446 C 0.1644(5) 0.4740(4) 0.0699(5) 0.0327(12) Uani 0.540(3) 1 d . U P A 1
C447 C 0.1890(6) 0.4587(4) 0.1666(5) 0.029(2) Uani 0.540(3) 1 d . U P A 1
C448 C 0.1258(5) 0.5205(4) 0.2113(4) 0.0288(11) Uani 0.540(3) 1 d . U P A 1
C449 C 0.0549(5) 0.5747(4) 0.1399(4) 0.0299(11) Uani 0.540(3) 1 d . U P A 1
C450 C 0.0591(4) 0.5381(4) 0.0422(4) 0.0258(12) Uani 0.540(3) 1 d . U P A 1
C451 C 0.1800(6) 0.6199(5) -0.0336(5) 0.0269(13) Uani 0.540(3) 1 d . U P A 1
C452 C 0.0858(5) 0.6199(4) -0.0019(4) 0.0322(11) Uani 0.540(3) 1 d . U P A 1
C453 C 0.0725(5) 0.7178(5) 0.0341(5) 0.0342(13) Uani 0.540(3) 1 d . U P A 1
C454 C 0.1540(5) 0.7848(5) 0.0204(4) 0.0287(12) Uani 0.540(3) 1 d . U P A 1
C455 C 0.2189(6) 0.7230(5) -0.0228(5) 0.0339(13) Uani 0.540(3) 1 d . U P A 1
C456 C 0.4191(8) 0.6776(6) 0.0193(5) 0.0313(14) Uani 0.540(3) 1 d . U P A 1
C457 C 0.3357(6) 0.7515(5) 0.0043(5) 0.0337(14) Uani 0.540(3) 1 d . U P A 1
C458 C 0.3935(6) 0.8435(5) 0.0762(5) 0.0309(13) Uani 0.540(3) 1 d . U P A 1
C459 C 0.5089(6) 0.8258(6) 0.1429(6) 0.0295(16) Uani 0.540(3) 1 d . U P A 1
C460 C 0.5256(7) 0.7227(6) 0.1044(6) 0.0294(13) Uani 0.540(3) 1 d . U P A 1
C501 C 0.64211(9) 0.68670(16) 0.32825(16) 0.0297(18) Uani 0.460(3) 1 d G U P A 2
C502 C 0.59980(12) 0.58850(15) 0.32420(15) 0.0296(14) Uani 0.460(3) 1 d G U P A
2
C503 C 0.55843(15) 0.59256(14) 0.40207(13) 0.0312(16) Uani 0.460(3) 1 d G U P A
2
C504 C 0.57459(14) 0.69288(15) 0.45393(10) 0.0295(15) Uani 0.460(3) 1 d G U P A
2
C505 C 0.62943(11) 0.75315(15) 0.40851(13) 0.0311(14) Uani 0.460(3) 1 d G U P A
2
C506 C 0.62616(11) 0.72035(17) 0.24039(17) 0.027(2) Uani 0.460(3) 1 d G U P A 2
C507 C 0.58883(13) 0.81709(15) 0.23136(16) 0.0347(15) Uani 0.460(3) 1 d G U P A
2
C508 C 0.50998(17) 0.81025(16) 0.12275(15) 0.028(3) Uani 0.460(3) 1 d G U P A 2
C509 C 0.48931(17) 0.70996(17) 0.07531(14) 0.034(3) Uani 0.460(3) 1 d G U P A 2
C510 C 0.56332(15) 0.65328(17) 0.14214(16) 0.036(3) Uani 0.460(3) 1 d G U P A 2
C511 C 0.54366(16) 0.52373(13) 0.23210(16) 0.0304(18) Uani 0.460(3) 1 d G U P A
2
C512 C 0.52601(17) 0.55472(15) 0.13999(16) 0.036(3) Uani 0.460(3) 1 d G U P A 2
C513 C 0.40784(19) 0.51553(13) 0.06617(14) 0.046(3) Uani 0.460(3) 1 d G U P A 2
C514 C 0.35979(19) 0.45451(10) 0.11604(15) 0.025(2) Uani 0.460(3) 1 d G U P A 2
C515 C 0.43880(18) 0.46202(10) 0.21623(16) 0.0292(18) Uani 0.460(3) 1 d G U P A
2
C516 C 0.46375(18) 0.53159(13) 0.38563(13) 0.036(3) Uani 0.460(3) 1 d G U P A 2
C517 C 0.39874(19) 0.46369(10) 0.28855(15) 0.0342(14) Uani 0.460(3) 1 d G U P A
2
C518 C 0.27529(19) 0.46416(10) 0.26441(15) 0.0341(18) Uani 0.460(3) 1 d G U P A
2
C519 C 0.25875(19) 0.52708(14) 0.34244(14) 0.034(2) Uani 0.460(3) 1 d G U P A 2
C520 C 0.37369(19) 0.57010(14) 0.41788(12) 0.0311(13) Uani 0.460(3) 1 d G U P A
2
C521 C 0.49365(18) 0.73021(15) 0.48728(7) 0.0256(18) Uani 0.460(3) 1 d G U P A 2
C522 C 0.3903(2) 0.66860(16) 0.46811(9) 0.0279(17) Uani 0.460(3) 1 d G U P A 2
C523 C 0.2922(2) 0.72619(16) 0.44259(11) 0.034(3) Uani 0.460(3) 1 d G U P A 2
C524 C 0.3328(2) 0.82722(15) 0.45027(11) 0.032(2) Uani 0.460(3) 1 d G U P A 2
C525 C 0.45987(18) 0.82860(14) 0.47227(8) 0.028(2) Uani 0.460(3) 1 d G U P A 2
C526 C 0.50894(17) 0.88563(12) 0.43294(11) 0.0326(15) Uani 0.460(3) 1 d G U P A
2
C527 C 0.59169(13) 0.85183(13) 0.39772(13) 0.0320(16) Uani 0.460(3) 1 d G U P A
2
C528 C 0.43706(18) 0.94299(9) 0.36155(14) 0.0316(14) Uani 0.460(3) 1 d G U P A 2
C529 C 0.47191(17) 0.93737(10) 0.27547(15) 0.030(3) Uani 0.460(3) 1 d G U P A 2
C530 C 0.57587(14) 0.87849(13) 0.30665(15) 0.0347(15) Uani 0.460(3) 1 d G U P A
2
C531 C 0.03474(9) 0.70704(16) 0.12286(16) 0.0297(18) Uani 0.460(3) 1 d G U P A 2
C532 C 0.07609(12) 0.80762(15) 0.12899(16) 0.0296(14) Uani 0.460(3) 1 d G U P A
2
C533 C 0.11758(15) 0.80365(15) 0.05120(13) 0.0312(16) Uani 0.460(3) 1 d G U P A
2
C534 C 0.10036(14) 0.70137(15) 0.00120(10) 0.0295(15) Uani 0.460(3) 1 d G U P A
2
C535 C 0.04476(11) 0.64337(16) 0.04122(13) 0.0311(14) Uani 0.460(3) 1 d G U P A
2
C536 C 0.04661(11) 0.67666(17) 0.21124(17) 0.027(2) Uani 0.460(3) 1 d G U P A 2
C537 C 0.08479(13) 0.57920(15) 0.21984(16) 0.0347(15) Uani 0.460(3) 1 d G U P A
2
C538 C 0.16685(17) 0.58353(16) 0.32507(15) 0.028(3) Uani 0.460(3) 1 d G U P A 2
C539 C 0.18390(18) 0.68537(17) 0.37305(14) 0.034(3) Uani 0.460(3) 1 d G U P A 2
C540 C 0.10935(15) 0.74150(17) 0.30543(16) 0.036(3) Uani 0.460(3) 1 d G U P A 2
C541 C 0.13219(16) 0.87168(13) 0.21953(16) 0.0304(18) Uani 0.460(3) 1 d G U P A
2
C542 C 0.14671(17) 0.83953(15) 0.31088(16) 0.036(3) Uani 0.460(3) 1 d G U P A 2
C543 C 0.26456(19) 0.88010(13) 0.38485(14) 0.046(3) Uani 0.460(3) 1 d G U P A 2
C544 C 0.31489(19) 0.94267(9) 0.33488(15) 0.025(2) Uani 0.460(3) 1 d G U P A 2
C545 C 0.23631(18) 0.93490(10) 0.23721(16) 0.0292(18) Uani 0.460(3) 1 d G U P A
2
C546 C 0.21098(18) 0.86452(13) 0.06644(13) 0.036(3) Uani 0.460(3) 1 d G U P A 2
C547 C 0.27500(18) 0.93138(10) 0.16390(15) 0.0342(14) Uani 0.460(3) 1 d G U P A
2
C548 C 0.39981(18) 0.93194(10) 0.18685(15) 0.0341(18) Uani 0.460(3) 1 d G U P A
2
C549 C 0.41425(18) 0.86865(14) 0.10872(14) 0.034(2) Uani 0.460(3) 1 d G U P A 2
C550 C 0.30077(19) 0.82537(15) 0.03297(12) 0.0311(13) Uani 0.460(3) 1 d G U P A
2
C551 C 0.18125(18) 0.66380(16) -0.03607(7) 0.0256(18) Uani 0.460(3) 1 d G U P A
2
C552 C 0.28346(19) 0.72553(16) -0.01769(9) 0.0279(17) Uani 0.460(3) 1 d G U P A
2
C553 C 0.38148(19) 0.66972(17) 0.00663(11) 0.034(3) Uani 0.460(3) 1 d G U P A 2
C554 C 0.3408(2) 0.56815(15) 0.00099(10) 0.032(2) Uani 0.460(3) 1 d G U P A 2
C555 C 0.21512(18) 0.56700(14) -0.02143(8) 0.028(2) Uani 0.460(3) 1 d G U P A 2
C556 C 0.05626(14) 0.53062(15) 0.03474(14) 0.0326(15) Uani 0.460(3) 1 d G U P A
2
C557 C 0.16363(17) 0.50930(12) 0.01722(11) 0.0320(16) Uani 0.460(3) 1 d G U P A
2
C558 C 0.23712(18) 0.45649(9) 0.08935(14) 0.0316(14) Uani 0.460(3) 1 d G U P A 2
C559 C 0.20130(17) 0.46077(10) 0.17089(15) 0.030(3) Uani 0.460(3) 1 d G U P A 2
C560 C 0.09564(14) 0.51582(13) 0.14461(16) 0.0347(15) Uani 0.460(3) 1 d G U P A
2
C101 C -0.0279(3) 1.1229(2) 0.27272(17) 0.0310(8) Uani 1 1 d . . . . .
C106 C 0.0872(3) 1.1012(2) 0.31828(18) 0.0372(8) Uani 1 1 d . . . . .
H106 H 0.1033 1.0415 0.3412 0.045 Uiso 1 1 calc R U . . .
C102 C -0.0514(3) 1.2105(2) 0.23928(17) 0.0411(9) Uani 1 1 d . . . . .
H102 H -0.1297 1.2254 0.2082 0.049 Uiso 1 1 calc R U . . .
C105 C 0.1782(3) 1.1678(2) 0.32994(19) 0.0437(9) Uani 1 1 d . . . . .
H105 H 0.2568 1.1535 0.3608 0.052 Uiso 1 1 calc R U . . .
C104 C 0.1547(3) 1.2540(3) 0.2970(2) 0.0490(10) Uani 1 1 d . . . . .
H104 H 0.2174 1.2990 0.3053 0.059 Uiso 1 1 calc R U . . .
C103 C 0.0408(3) 1.2763(2) 0.25159(19) 0.0482(10) Uani 1 1 d . . . . .
H103 H 0.0256 1.3362 0.2289 0.058 Uiso 1 1 calc R U . . .
P101 P -0.14429(7) 1.03280(6) 0.25083(6) 0.0337(2) Uani 1 1 d . . . . .
C110 C -0.4769(3) 1.1840(2) 0.2021(2) 0.0408(9) Uani 1 1 d . . . . .
H110 H -0.5452 1.2169 0.1925 0.049 Uiso 1 1 calc R U . . .
C111 C -0.4646(3) 1.1274(2) 0.1220(2) 0.0402(9) Uani 1 1 d . . . . .
H111 H -0.5243 1.1207 0.0567 0.048 Uiso 1 1 calc R U . . .
C108 C -0.2899(3) 1.1470(2) 0.3121(2) 0.0404(9) Uani 1 1 d . . . . .
H108 H -0.2303 1.1540 0.3774 0.048 Uiso 1 1 calc R U . . .
C112 C -0.3638(3) 1.0798(2) 0.1372(2) 0.0344(8) Uani 1 1 d . . . . .
H112 H -0.3552 1.0400 0.0821 0.041 Uiso 1 1 calc R U . . .
C115 C -0.2366(3) 0.7791(3) 0.0436(3) 0.0578(11) Uani 1 1 d . . . . .
H115 H -0.2701 0.7142 0.0349 0.069 Uiso 1 1 calc R U . . .
C118 C -0.1390(3) 0.9672(2) 0.0683(2) 0.0491(10) Uani 1 1 d . . . . .
H118 H -0.1054 1.0320 0.0769 0.059 Uiso 1 1 calc R U . . .
C116 C -0.2103(3) 0.8039(3) -0.0294(3) 0.0493(10) Uani 1 1 d . . . . .
H116 H -0.2259 0.7559 -0.0886 0.059 Uiso 1 1 calc R U . . .
C109 C -0.3900(3) 1.1931(3) 0.2969(2) 0.0456(9) Uani 1 1 d . . . . .
H109 H -0.3995 1.2316 0.3522 0.055 Uiso 1 1 calc R U . . .
C117 C -0.1613(3) 0.8980(3) -0.0183(3) 0.0551(11) Uani 1 1 d . . . . .
H117 H -0.1431 0.9148 -0.0693 0.066 Uiso 1 1 calc R U . . .
C114 C -0.2149(3) 0.8473(2) 0.1290(3) 0.0488(10) Uani 1 1 d . . . . .
H114 H -0.2336 0.8297 0.1795 0.059 Uiso 1 1 calc R U . . .
C113 C -0.1654(3) 0.9426(2) 0.1426(2) 0.0347(8) Uani 1 1 d . . . . .
C107 C -0.2766(3) 1.0901(2) 0.2315(2) 0.0317(8) Uani 1 1 d . . . . .
C119 C -0.1064(3) 0.9756(2) 0.3549(2) 0.0419(9) Uani 1 1 d . . . . .
H00A H -0.1704 0.9265 0.3427 0.063 Uiso 1 1 calc R U . . .
H00B H -0.0928 1.0260 0.4149 0.063 Uiso 1 1 calc R U . . .
H00C H -0.0353 0.9429 0.3642 0.063 Uiso 1 1 calc R U . . .
C206 C 0.1140(3) 0.4308(3) 0.6762(2) 0.0392(9) Uani 1 1 d . . . . .
H206 H 0.0951 0.3957 0.7172 0.047 Uiso 1 1 calc R U . . .
C204 C 0.1892(3) 0.5787(3) 0.6525(3) 0.0472(9) Uani 1 1 d . . . . .
H204 H 0.2216 0.6458 0.6776 0.057 Uiso 1 1 calc R U . . .
C205 C 0.1621(3) 0.5276(3) 0.7123(3) 0.0436(9) Uani 1 1 d . . . . .
H205 H 0.1768 0.5594 0.7786 0.052 Uiso 1 1 calc R U . . .
C202 C 0.1214(3) 0.4364(3) 0.5197(2) 0.0423(9) Uani 1 1 d . . . . .
H202 H 0.1075 0.4051 0.4535 0.051 Uiso 1 1 calc R U . . .
C203 C 0.1694(3) 0.5331(3) 0.5575(3) 0.0447(9) Uani 1 1 d . . . . .
H203 H 0.1890 0.5686 0.5171 0.054 Uiso 1 1 calc R U . . .
C201 C 0.0933(3) 0.3849(2) 0.5798(2) 0.0362(8) Uani 1 1 d . . . . .
N2 N 0.0013(3) 0.2040(3) 0.5119(2) 0.0631(10) Uani 1 1 d . . . . .
C207 C 0.0428(3) 0.2839(3) 0.5425(3) 0.0443(9) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
C406 C401 C402 121.4(7) . .
C406 C401 C405 117.2(8) . .
C402 C401 C405 107.4(8) . .
C403 C402 C401 110.8(7) . .
C403 C402 C411 118.6(7) . .
C401 C402 C411 117.4(6) . .
C416 C403 C402 122.1(6) . .
C416 C403 C404 119.8(6) . .
C402 C403 C404 107.6(6) . .
C421 C404 C403 119.1(7) . .
C421 C404 C405 117.9(6) . .
C403 C404 C405 107.5(6) . .
C426 C405 C404 120.9(7) . .
C426 C405 C401 123.2(8) . .
C404 C405 C401 106.5(8) . .
C401 C406 C407 121.6(7) . .
C401 C406 C410 122.6(7) . .
C407 C406 C410 108.5(7) . .
C430 C407 C406 120.5(8) . .
C430 C407 C408 118.6(7) . .
C406 C407 C408 107.7(6) . .
C449 C408 C407 121.5(7) . .
C449 C408 C409 121.1(7) . .
C407 C408 C409 108.2(6) . .
C453 C409 C410 118.4(6) . .
C453 C409 C408 117.8(6) . .
C410 C409 C408 107.2(6) . .
C412 C410 C409 122.1(6) . .
C412 C410 C406 117.5(6) . .
C409 C410 C406 108.2(6) . .
C402 C411 C415 121.2(6) . .
C402 C411 C412 121.5(6) . .
C415 C411 C412 107.2(6) . .
C410 C412 C413 119.4(6) . .
C410 C412 C411 119.3(6) . .
C413 C412 C411 106.9(6) . .
C454 C413 C412 119.3(7) . .
C454 C413 C414 120.5(8) . .
C412 C413 C414 110.2(6) . .
C458 C414 C413 120.8(6) . .
C458 C414 C415 120.7(6) . .
C413 C414 C415 106.7(6) . .
C414 C415 C411 108.9(6) . .
C414 C415 C417 121.6(6) . .
C411 C415 C417 116.2(6) . .
C403 C416 C417 120.3(6) . .
C403 C416 C420 120.9(6) . .
C417 C416 C420 108.1(6) . .
C416 C417 C418 110.0(7) . .
C416 C417 C415 121.4(7) . .
C418 C417 C415 114.5(6) . .
C459 C418 C419 118.8(6) . .
C459 C418 C417 122.0(6) . .
C419 C418 C417 106.3(6) . .
C438 C419 C420 117.2(6) . .
C438 C419 C418 120.4(6) . .
C420 C419 C418 109.2(6) . .
C422 C420 C419 122.9(6) . .
C422 C420 C416 118.9(6) . .
C419 C420 C416 106.3(5) . .
C404 C421 C425 121.7(7) . .
C404 C421 C422 121.2(6) . .
C425 C421 C422 106.2(6) . .
C420 C422 C423 119.4(6) . .
C420 C422 C421 120.0(6) . .
C423 C422 C421 108.6(6) . .
C439 C423 C422 120.4(6) . .
C439 C423 C424 119.0(6) . .
C422 C423 C424 109.1(6) . .
C443 C424 C425 120.2(6) . .
C443 C424 C423 120.4(6) . .
C425 C424 C423 106.0(6) . .
C427 C425 C421 119.9(7) . .
C427 C425 C424 118.8(6) . .
C421 C425 C424 110.1(6) . .
C425 C427 C426 120.0(7) . .
C425 C427 C428 121.0(6) . .
C426 C427 C428 107.6(6) . .
C405 C426 C427 119.3(8) . .
C405 C426 C430 117.7(7) . .
C427 C426 C430 107.2(7) . .
C444 C428 C429 120.3(7) . .
C444 C428 C427 118.6(7) . .
C429 C428 C427 107.7(6) . .
C448 C429 C430 122.9(7) . .
C448 C429 C428 120.1(8) . .
C430 C429 C428 107.4(6) . .
C407 C430 C429 117.9(7) . .
C407 C430 C426 119.5(7) . .
C429 C430 C426 109.9(7) . .
C436 C431 C432 121.0(7) . .
C436 C431 C435 118.2(7) . .
C432 C431 C435 107.2(8) . .
C433 C432 C431 110.3(7) . .
C433 C432 C441 119.7(7) . .
C431 C432 C441 118.5(6) . .
C446 C433 C432 122.0(7) . .
C446 C433 C434 121.9(6) . .
C432 C433 C434 107.2(6) . .
C451 C434 C435 117.3(6) . .
C451 C434 C433 118.2(6) . .
C435 C434 C433 107.8(6) . .
C456 C435 C434 123.0(7) . .
C456 C435 C431 121.2(8) . .
C434 C435 C431 107.2(8) . .
C431 C436 C437 121.6(7) . .
C431 C436 C440 121.5(7) . .
C437 C436 C440 108.2(7) . .
C460 C437 C436 119.4(8) . .
C460 C437 C438 120.6(7) . .
C436 C437 C438 106.5(6) . .
C419 C438 C437 120.1(7) . .
C419 C438 C439 120.4(6) . .
C437 C438 C439 110.0(6) . .
C423 C439 C440 119.4(6) . .
C423 C439 C438 119.7(6) . .
C440 C439 C438 107.3(6) . .
C442 C440 C439 122.2(6) . .
C442 C440 C436 118.5(6) . .
C439 C440 C436 107.8(6) . .
C432 C441 C445 118.8(6) . .
C432 C441 C442 120.3(6) . .
C445 C441 C442 107.5(6) . .
C440 C442 C443 119.9(6) . .
C440 C442 C441 120.1(6) . .
C443 C442 C441 106.4(6) . .
C424 C443 C444 119.5(8) . .
C424 C443 C442 119.0(6) . .
C444 C443 C442 110.8(6) . .
C428 C444 C443 121.9(7) . .
C428 C444 C445 119.7(6) . .
C443 C444 C445 106.0(6) . .
C447 C445 C444 120.6(6) . .
C447 C445 C441 118.1(6) . .
C444 C445 C441 109.2(6) . .
C433 C446 C447 120.6(6) . .
C433 C446 C450 124.4(6) . .
C447 C446 C450 106.9(5) . .
C446 C447 C448 110.6(6) . .
C446 C447 C445 120.7(6) . .
C448 C447 C445 117.3(6) . .
C429 C448 C447 122.0(6) . .
C429 C448 C449 119.8(6) . .
C447 C448 C449 107.8(5) . .
C408 C449 C448 119.1(6) . .
C408 C449 C450 122.3(6) . .
C448 C449 C450 110.4(5) . .
C449 C450 C452 113.2(5) . .
C449 C450 C446 102.1(5) . .
C452 C450 C446 108.7(5) . .
C449 C450 C450 114.4(6) . 2_565
C452 C450 C450 110.8(5) . 2_565
C446 C450 C450 106.8(5) . 2_565
C434 C451 C452 122.3(6) . .
C434 C451 C455 121.3(6) . .
C452 C451 C455 107.2(6) . .
C453 C452 C451 108.7(5) . .
C453 C452 C450 119.8(6) . .
C451 C452 C450 122.6(5) . .
C452 C453 C409 122.8(6) . .
C452 C453 C454 109.1(6) . .
C409 C453 C454 118.9(6) . .
C413 C454 C455 120.0(6) . .
C413 C454 C453 121.6(6) . .
C455 C454 C453 106.4(6) . .
C457 C455 C454 119.5(6) . .
C457 C455 C451 120.1(7) . .
C454 C455 C451 108.4(6) . .
C435 C456 C460 118.3(7) . .
C435 C456 C457 118.2(8) . .
C460 C456 C457 107.2(6) . .
C455 C457 C456 119.8(7) . .
C455 C457 C458 120.8(7) . .
C456 C457 C458 108.4(6) . .
C414 C458 C459 117.9(7) . .
C414 C458 C457 118.4(6) . .
C459 C458 C457 108.8(6) . .
C418 C459 C458 123.1(8) . .
C418 C459 C460 122.6(7) . .
C458 C459 C460 106.3(6) . .
C437 C460 C456 121.0(7) . .
C437 C460 C459 117.4(7) . .
C456 C460 C459 109.0(6) . .
C506 C501 C502 121.7 . .
C506 C501 C505 119.0 . .
C502 C501 C505 108.6 . .
C511 C502 C501 119.2 . .
C511 C502 C503 121.3 . .
C501 C502 C503 108.5 . .
C516 C503 C504 120.9 . .
C516 C503 C502 119.7 . .
C504 C503 C502 108.1 . .
C521 C504 C503 120.5 . .
C521 C504 C505 120.5 . .
C503 C504 C505 107.7 . .
C501 C505 C527 120.8 . .
C501 C505 C504 107.0 . .
C527 C505 C504 118.2 . .
C501 C506 C507 119.0 . .
C501 C506 C510 119.5 . .
C507 C506 C510 107.3 . .
C530 C507 C506 121.4 . .
C530 C507 C508 123.4 . .
C506 C507 C508 106.8 . .
C509 C508 C549 119.9 . .
C509 C508 C507 107.3 . .
C549 C508 C507 113.0 . .
C553 C509 C508 121.1 . .
C553 C509 C510 120.2 . .
C508 C509 C510 109.8 . .
C512 C510 C509 121.7 . .
C512 C510 C506 117.8 . .
C509 C510 C506 108.0 . .
C502 C511 C512 121.0 . .
C502 C511 C515 117.0 . .
C512 C511 C515 109.1 . .
C510 C512 C511 120.6 . .
C510 C512 C513 116.0 . .
C511 C512 C513 107.9 . .
C554 C513 C512 121.7 . .
C554 C513 C514 122.7 . .
C512 C513 C514 105.3 . .
C515 C514 C558 120.7 . .
C515 C514 C513 110.8 . .
C558 C514 C513 114.6 . .
C517 C515 C514 120.6 . .
C517 C515 C511 122.8 . .
C514 C515 C511 106.7 . .
C503 C516 C520 119.9 . .
C503 C516 C517 121.3 . .
C520 C516 C517 105.1 . .
C515 C517 C518 120.3 . .
C515 C517 C516 117.8 . .
C518 C517 C516 108.4 . .
C559 C518 C519 119.4 . .
C559 C518 C517 119.2 . .
C519 C518 C517 109.7 . .
C538 C519 C518 122.1 . .
C538 C519 C520 118.9 . .
C518 C519 C520 107.6 . .
C522 C520 C519 120.2 . .
C522 C520 C516 118.5 . .
C519 C520 C516 109.2 . .
C504 C521 C522 120.0 . .
C504 C521 C525 117.6 . .
C522 C521 C525 108.1 . .
C520 C522 C523 118.5 . .
C520 C522 C521 120.1 . .
C523 C522 C521 108.9 . .
C539 C523 C522 121.3 . .
C539 C523 C524 120.4 . .
C522 C523 C524 109.1 . .
C543 C524 C523 119.6 . .
C543 C524 C525 119.2 . .
C523 C524 C525 106.5 . .
C526 C525 C521 123.3 . .
C526 C525 C524 121.1 . .
C521 C525 C524 107.1 . .
C525 C526 C527 121.6 . .
C525 C526 C528 120.7 . .
C527 C526 C528 104.7 . .
C526 C527 C530 113.3 . .
C526 C527 C505 118.6 . .
C530 C527 C505 116.1 . .
C544 C528 C526 121.1 . .
C544 C528 C529 114.5 . .
C526 C528 C529 111.7 . .
C548 C529 C530 124.8 . .
C548 C529 C528 123.6 . .
C530 C529 C528 101.2 . .
C507 C530 C527 123.4 . .
C507 C530 C529 115.0 . .
C527 C530 C529 109.0 . .
C535 C531 C536 123.3 . .
C535 C531 C532 109.2 . .
C536 C531 C532 119.5 . .
C541 C532 C531 120.7 . .
C541 C532 C533 120.8 . .
C531 C532 C533 106.9 . .
C546 C533 C534 122.2 . .
C546 C533 C532 120.3 . .
C534 C533 C532 106.3 . .
C551 C534 C535 121.9 . .
C551 C534 C533 119.3 . .
C535 C534 C533 110.3 . .
C534 C535 C531 107.1 . .
C534 C535 C556 122.4 . .
C531 C535 C556 123.3 . .
C531 C536 C540 119.7 . .
C531 C536 C537 116.0 . .
C540 C536 C537 107.3 . .
C560 C537 C536 122.7 . .
C560 C537 C538 120.7 . .
C536 C537 C538 108.5 . .
C519 C538 C539 121.1 . .
C519 C538 C537 118.0 . .
C539 C538 C537 105.1 . .
C523 C539 C538 119.7 . .
C523 C539 C540 120.5 . .
C538 C539 C540 110.1 . .
C542 C540 C536 120.2 . .
C542 C540 C539 120.3 . .
C536 C540 C539 108.6 . .
C532 C541 C545 118.8 . .
C532 C541 C542 119.7 . .
C545 C541 C542 109.9 . .
C540 C542 C541 119.7 . .
C540 C542 C543 117.7 . .
C541 C542 C543 106.2 . .
C524 C543 C542 121.4 . .
C524 C543 C544 121.7 . .
C542 C543 C544 106.2 . .
C545 C544 C528 121.4 . .
C545 C544 C543 109.4 . .
C528 C544 C543 116.0 . .
C547 C545 C544 120.4 . .
C547 C545 C541 120.4 . .
C544 C545 C541 108.1 . .
C533 C546 C547 119.9 . .
C533 C546 C550 119.6 . .
C547 C546 C550 106.1 . .
C545 C547 C548 120.6 . .
C545 C547 C546 119.7 . .
C548 C547 C546 107.6 . .
C529 C548 C549 120.0 . .
C529 C548 C547 119.3 . .
C549 C548 C547 109.1 . .
C548 C549 C508 123.6 . .
C548 C549 C550 109.3 . .
C508 C549 C550 117.6 . .
C552 C550 C549 120.9 . .
C552 C550 C546 118.5 . .
C549 C550 C546 108.0 . .
C534 C551 C552 119.8 . .
C534 C551 C555 116.8 . .
C552 C551 C555 108.2 . .
C550 C552 C553 117.9 . .
C550 C552 C551 120.5 . .
C553 C552 C551 109.4 . .
C509 C553 C552 122.0 . .
C509 C553 C554 119.7 . .
C552 C553 C554 108.2 . .
C513 C554 C553 120.5 . .
C513 C554 C555 119.1 . .
C553 C554 C555 106.4 . .
C557 C555 C551 122.4 . .
C557 C555 C554 121.6 . .
C551 C555 C554 107.6 . .
C556 C556 C557 118.1(3) 2_565 .
C556 C556 C535 111.8(2) 2_565 .
C557 C556 C535 107.4 . .
C556 C556 C560 111.6(2) 2_565 .
C557 C556 C560 101.3 . .
C535 C556 C560 105.4 . .
C555 C557 C558 118.3 . .
C555 C557 C556 124.9 . .
C558 C557 C556 109.7 . .
C514 C558 C557 123.4 . .
C514 C558 C559 115.4 . .
C557 C558 C559 111.3 . .
C518 C559 C558 123.7 . .
C518 C559 C560 122.5 . .
C558 C559 C560 105.4 . .
C537 C560 C559 116.9 . .
C537 C560 C556 125.9 . .
C559 C560 C556 109.0 . .
C102 C101 C106 120.2(3) . .
C102 C101 P101 120.8(3) . .
C106 C101 P101 118.9(2) . .
C105 C106 C101 119.5(3) . .
C105 C106 H106 120.3 . .
C101 C106 H106 120.3 . .
C101 C102 C103 119.5(3) . .
C101 C102 H102 120.2 . .
C103 C102 H102 120.2 . .
C104 C105 C106 120.1(3) . .
C104 C105 H105 119.9 . .
C106 C105 H105 119.9 . .
C105 C104 C103 120.9(3) . .
C105 C104 H104 119.6 . .
C103 C104 H104 119.6 . .
C104 C103 C102 119.8(3) . .
C104 C103 H103 120.1 . .
C102 C103 H103 120.1 . .
C113 P101 C119 109.74(16) . .
C113 P101 C101 108.17(14) . .
C119 P101 C101 109.74(14) . .
C113 P101 C107 109.27(14) . .
C119 P101 C107 109.63(16) . .
C101 P101 C107 110.27(14) . .
C111 C110 C109 120.0(3) . .
C111 C110 H110 120.0 . .
C109 C110 H110 120.0 . .
C110 C111 C112 119.3(3) . .
C110 C111 H111 120.3 . .
C112 C111 H111 120.3 . .
C109 C108 C107 119.5(3) . .
C109 C108 H108 120.2 . .
C107 C108 H108 120.2 . .
C107 C112 C111 120.6(3) . .
C107 C112 H112 119.7 . .
C111 C112 H112 119.7 . .
C114 C115 C116 120.2(3) . .
C114 C115 H115 119.9 . .
C116 C115 H115 119.9 . .
C117 C118 C113 120.5(3) . .
C117 C118 H118 119.8 . .
C113 C118 H118 119.8 . .
C115 C116 C117 120.9(3) . .
C115 C116 H116 119.5 . .
C117 C116 H116 119.5 . .
C108 C109 C110 120.8(3) . .
C108 C109 H109 119.6 . .
C110 C109 H109 119.6 . .
C118 C117 C116 119.0(4) . .
C118 C117 H117 120.5 . .
C116 C117 H117 120.5 . .
C115 C114 C113 120.3(4) . .
C115 C114 H114 119.8 . .
C113 C114 H114 119.8 . .
C118 C113 C114 119.1(3) . .
C118 C113 P101 120.6(2) . .
C114 C113 P101 120.2(3) . .
C112 C107 C108 119.7(3) . .
C112 C107 P101 120.7(3) . .
C108 C107 P101 119.6(2) . .
P101 C119 H00A 109.5 . .
P101 C119 H00B 109.5 . .
H00A C119 H00B 109.5 . .
P101 C119 H00C 109.5 . .
H00A C119 H00C 109.5 . .
H00B C119 H00C 109.5 . .
C205 C206 C201 119.5(3) . .
C205 C206 H206 120.2 . .
C201 C206 H206 120.2 . .
C203 C204 C205 120.2(3) . .
C203 C204 H204 119.9 . .
C205 C204 H204 119.9 . .
C206 C205 C204 120.2(3) . .
C206 C205 H205 119.9 . .
C204 C205 H205 119.9 . .
C203 C202 C201 119.2(3) . .
C203 C202 H202 120.4 . .
C201 C202 H202 120.4 . .
C204 C203 C202 120.7(3) . .
C204 C203 H203 119.7 . .
C202 C203 H203 119.7 . .
C206 C201 C202 120.2(3) . .
C206 C201 C207 119.2(3) . .
C202 C201 C207 120.6(3) . .
N2 C207 C201 179.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C401 C406 1.374(10) .
C401 C402 1.419(10) .
C401 C405 1.479(10) .
C402 C403 1.412(9) .
C402 C411 1.433(10) .
C403 C416 1.388(8) .
C403 C404 1.466(9) .
C404 C421 1.384(9) .
C404 C405 1.467(10) .
C405 C426 1.383(10) .
C406 C407 1.427(10) .
C406 C410 1.449(10) .
C407 C430 1.422(9) .
C407 C408 1.445(10) .
C408 C449 1.373(9) .
C408 C409 1.457(9) .
C409 C453 1.405(9) .
C409 C410 1.435(9) .
C410 C412 1.412(9) .
C411 C415 1.451(9) .
C411 C412 1.456(8) .
C412 C413 1.432(11) .
C413 C454 1.382(9) .
C413 C414 1.434(9) .
C414 C458 1.377(9) .
C414 C415 1.438(8) .
C415 C417 1.469(10) .
C416 C417 1.392(9) .
C416 C420 1.493(9) .
C417 C418 1.464(10) .
C418 C459 1.344(9) .
C418 C419 1.449(8) .
C419 C438 1.402(9) .
C419 C420 1.444(8) .
C420 C422 1.366(8) .
C421 C425 1.436(9) .
C421 C422 1.482(9) .
C422 C423 1.406(8) .
C423 C439 1.406(9) .
C423 C424 1.474(8) .
C424 C443 1.400(9) .
C424 C425 1.444(9) .
C425 C427 1.386(8) .
C427 C426 1.454(10) .
C427 C428 1.471(10) .
C426 C430 1.460(10) .
C428 C444 1.353(9) .
C428 C429 1.471(9) .
C429 C448 1.355(9) .
C429 C430 1.423(10) .
C431 C436 1.388(10) .
C431 C432 1.415(10) .
C431 C435 1.461(10) .
C432 C433 1.415(9) .
C432 C441 1.444(10) .
C433 C446 1.352(8) .
C433 C434 1.452(9) .
C434 C451 1.385(9) .
C434 C435 1.444(10) .
C435 C456 1.392(10) .
C436 C437 1.428(10) .
C436 C440 1.466(10) .
C437 C460 1.391(9) .
C437 C438 1.431(10) .
C438 C439 1.435(9) .
C439 C440 1.414(9) .
C440 C442 1.392(9) .
C441 C445 1.452(9) .
C441 C442 1.456(8) .
C442 C443 1.441(11) .
C443 C444 1.434(9) .
C444 C445 1.447(8) .
C445 C447 1.440(8) .
C446 C447 1.419(8) .
C446 C450 1.563(8) .
C447 C448 1.430(9) .
C448 C449 1.437(8) .
C449 C450 1.483(8) .
C450 C452 1.513(8) .
C450 C450 1.689(10) 2_565
C451 C452 1.445(9) .
C451 C455 1.461(9) .
C452 C453 1.400(8) .
C453 C454 1.473(8) .
C454 C455 1.435(9) .
C455 C457 1.385(8) .
C456 C460 1.452(10) .
C456 C457 1.459(10) .
C457 C458 1.461(10) .
C458 C459 1.450(9) .
C459 C460 1.487(10) .
C501 C506 1.4235 .
C501 C502 1.4344 .
C501 C505 1.4368 .
C502 C511 1.3923 .
C502 C503 1.4532 .
C503 C516 1.3583 .
C503 C504 1.4248 .
C504 C521 1.3723 .
C504 C505 1.4898 .
C505 C527 1.4703 .
C506 C507 1.4391 .
C506 C510 1.4771 .
C507 C530 1.3478 .
C507 C508 1.5133 .
C508 C509 1.4026 .
C508 C549 1.4272 .
C509 C553 1.3578 .
C509 C510 1.4353 .
C510 C512 1.4270 .
C511 C512 1.4607 .
C511 C515 1.4701 .
C512 C513 1.4662 .
C513 C554 1.3513 .
C513 C514 1.4948 .
C514 C515 1.4129 .
C514 C558 1.4310 .
C515 C517 1.3673 .
C516 C520 1.4713 .
C516 C517 1.4743 .
C517 C518 1.4451 .
C518 C559 1.3276 .
C518 C519 1.4111 .
C519 C538 1.3699 .
C519 C520 1.4575 .
C520 C522 1.3949 .
C521 C522 1.4393 .
C521 C525 1.4648 .
C522 C523 1.4389 .
C523 C539 1.3671 .
C523 C524 1.4499 .
C524 C543 1.3611 .
C524 C525 1.4946 .
C525 C526 1.3464 .
C526 C527 1.3955 .
C526 C528 1.4711 .
C527 C530 1.4233 .
C528 C544 1.4224 .
C528 C529 1.5144 .
C529 C548 1.2602 .
C529 C530 1.5089 .
C531 C535 1.4195 .
C531 C536 1.4215 .
C531 C532 1.4528 .
C532 C541 1.3723 .
C532 C533 1.4533 .
C533 C546 1.3501 .
C533 C534 1.4394 .
C534 C551 1.4086 .
C534 C535 1.4156 .
C535 C556 1.5585 .
C536 C540 1.4234 .
C536 C537 1.4509 .
C537 C560 1.3482 .
C537 C538 1.4886 .
C538 C539 1.4260 .
C539 C540 1.4391 .
C540 C542 1.4066 .
C541 C545 1.4657 .
C541 C542 1.4668 .
C542 C543 1.4682 .
C543 C544 1.5273 .
C544 C545 1.3819 .
C545 C547 1.3664 .
C546 C547 1.4699 .
C546 C550 1.4815 .
C547 C548 1.4643 .
C548 C549 1.4017 .
C549 C550 1.4476 .
C550 C552 1.4124 .
C551 C552 1.4318 .
C551 C555 1.4426 .
C552 C553 1.4223 .
C553 C554 1.4648 .
C554 C555 1.4765 .
C555 C557 1.3644 .
C556 C556 1.499(2) 2_565
C556 C557 1.4996 .
C556 C560 1.5773 .
C557 C558 1.4419 .
C558 C559 1.4587 .
C559 C560 1.4915 .
C101 C102 1.391(4) .
C101 C106 1.395(4) .
C101 P101 1.791(3) .
C106 C105 1.392(4) .
C106 H106 0.9500 .
C102 C103 1.392(4) .
C102 H102 0.9500 .
C105 C104 1.369(5) .
C105 H105 0.9500 .
C104 C103 1.385(5) .
C104 H104 0.9500 .
C103 H103 0.9500 .
P101 C113 1.772(3) .
P101 C119 1.785(3) .
P101 C107 1.794(3) .
C110 C111 1.373(4) .
C110 C109 1.383(4) .
C110 H110 0.9500 .
C111 C112 1.393(4) .
C111 H111 0.9500 .
C108 C109 1.375(5) .
C108 C107 1.386(4) .
C108 H108 0.9500 .
C112 C107 1.377(4) .
C112 H112 0.9500 .
C115 C114 1.365(4) .
C115 C116 1.365(5) .
C115 H115 0.9500 .
C118 C117 1.383(4) .
C118 C113 1.384(4) .
C118 H118 0.9500 .
C116 C117 1.384(5) .
C116 H116 0.9500 .
C109 H109 0.9500 .
C117 H117 0.9500 .
C114 C113 1.394(4) .
C114 H114 0.9500 .
C119 H00A 0.9800 .
C119 H00B 0.9800 .
C119 H00C 0.9800 .
C206 C205 1.375(4) .
C206 C201 1.383(4) .
C206 H206 0.9500 .
C204 C203 1.366(4) .
C204 C205 1.382(4) .
C204 H204 0.9500 .
C205 H205 0.9500 .
C202 C203 1.375(5) .
C202 C201 1.396(4) .
C202 H202 0.9500 .
C203 H203 0.9500 .
C201 C207 1.435(5) .
N2 C207 1.142(4) .
