# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ph3MeP_C60
_database_code_depnum_ccdc_archive 'CCDC 1431772'
_audit_update_record             
;
2016-01-14 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60, C19 H18 P'
_chemical_formula_sum            'C79 H18 P'
_chemical_formula_weight         997.90

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.0792(2)
_cell_length_b                   15.6628(3)
_cell_length_c                   26.4166(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4170.35(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5099
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      28.67

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             2028

_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.128
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'SADABS-2012/1 - Bruker AXS'


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32109
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.511
_diffrn_reflns_theta_max         29.229
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_point_group_measured_fraction_full 0.912
_reflns_number_total             9507
_reflns_number_gt                8177
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.647
_reflns_Friedel_fraction_max     0.737
_reflns_Friedel_fraction_full    0.824

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXs-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx


_refine_special_details          
;
8616 restraints were used during refinement of this structure.
They are performed by applying  of 7410 SAME/SADI, 540 DELU, 216 SIMU and 360 ISOR
instructions  to fullerenes cages.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+4.8639P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2948 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.07(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9507
_refine_ls_number_parameters     905
_refine_ls_number_restraints     8616
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1423
_refine_ls_wR_factor_gt          0.1262
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      0.853
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
P P 0.11102(10) 0.62224(6) 0.14199(4) 0.0152(2) Uani 1 1 d . . . . .
C101 C 0.0233(4) 0.6868(2) 0.09688(15) 0.0174(8) Uani 1 1 d . . . . .
C102 C 0.0836(4) 0.7117(2) 0.05164(15) 0.0207(8) Uani 1 1 d . . . . .
H102 H 0.1684 0.6898 0.0429 0.025 Uiso 1 1 calc R U . . .
C103 C 0.0195(5) 0.7686(3) 0.01951(17) 0.0265(9) Uani 1 1 d . . . . .
H103 H 0.0607 0.7855 -0.0112 0.032 Uiso 1 1 calc R U . . .
C104 C -0.1049(5) 0.8009(3) 0.03220(18) 0.0306(10) Uani 1 1 d . . . . .
H104 H -0.1477 0.8406 0.0105 0.037 Uiso 1 1 calc R U . . .
C105 C -0.1662(5) 0.7747(3) 0.0767(2) 0.0350(11) Uani 1 1 d . . . . .
H105 H -0.2521 0.7955 0.0848 0.042 Uiso 1 1 calc R U . . .
C106 C -0.1027(5) 0.7185(3) 0.10930(17) 0.0277(9) Uani 1 1 d . . . . .
H106 H -0.1444 0.7015 0.1399 0.033 Uiso 1 1 calc R U . . .
C107 C 0.0242(4) 0.5245(2) 0.15456(15) 0.0172(8) Uani 1 1 d . . . . .
C108 C -0.0830(4) 0.4982(3) 0.12494(16) 0.0268(9) Uani 1 1 d . . . . .
H108 H -0.1143 0.5331 0.0980 0.032 Uiso 1 1 calc R U . . .
C109 C -0.1439(5) 0.4198(3) 0.13533(17) 0.0307(10) Uani 1 1 d . . . . .
H109 H -0.2163 0.4010 0.1152 0.037 Uiso 1 1 calc R U . . .
C110 C -0.0988(5) 0.3697(3) 0.17508(17) 0.0285(9) Uani 1 1 d . . . . .
H110 H -0.1406 0.3166 0.1820 0.034 Uiso 1 1 calc R U . . .
C111 C 0.0071(4) 0.3965(3) 0.20475(17) 0.0254(9) Uani 1 1 d . . . . .
H111 H 0.0366 0.3622 0.2322 0.031 Uiso 1 1 calc R U . . .
C112 C 0.0700(4) 0.4735(3) 0.19430(17) 0.0215(8) Uani 1 1 d . . . . .
H112 H 0.1437 0.4913 0.2141 0.026 Uiso 1 1 calc R U . . .
C113 C 0.2731(4) 0.5967(2) 0.11789(14) 0.0167(8) Uani 1 1 d . . . . .
C114 C 0.2858(4) 0.5289(3) 0.08303(16) 0.0224(9) Uani 1 1 d . . . . .
H114 H 0.2104 0.4963 0.0735 0.027 Uiso 1 1 calc R U . . .
C115 C 0.4101(5) 0.5101(3) 0.06270(16) 0.0272(10) Uani 1 1 d . . . . .
H115 H 0.4192 0.4654 0.0386 0.033 Uiso 1 1 calc R U . . .
C116 C 0.5210(5) 0.5569(3) 0.07759(17) 0.0265(9) Uani 1 1 d . . . . .
H116 H 0.6058 0.5434 0.0640 0.032 Uiso 1 1 calc R U . . .
C117 C 0.5083(4) 0.6232(3) 0.11218(16) 0.0247(9) Uani 1 1 d . . . . .
H117 H 0.5844 0.6547 0.1221 0.030 Uiso 1 1 calc R U . . .
C118 C 0.3847(4) 0.6436(2) 0.13233(14) 0.0188(8) Uani 1 1 d . . . . .
H118 H 0.3764 0.6892 0.1558 0.023 Uiso 1 1 calc R U . . .
C119 C 0.1221(4) 0.6828(2) 0.19981(14) 0.0189(8) Uani 1 1 d . . . . .
H11A H 0.1695 0.6493 0.2254 0.028 Uiso 1 1 calc R U . . .
H11B H 0.0327 0.6960 0.2121 0.028 Uiso 1 1 calc R U . . .
H11C H 0.1703 0.7361 0.1934 0.028 Uiso 1 1 calc R U . . .
C201 C 0.5006(3) 0.88644(17) 0.07704(10) 0.0262(6) Uani 0.907(3) 1 d D U P A 1
C202 C 0.5782(2) 0.9466(2) 0.05162(9) 0.0269(6) Uani 0.907(3) 1 d D U P A 1
C203 C 0.5169(2) 1.00395(13) 0.01494(12) 0.0277(6) Uani 0.907(3) 1 d D U P A 1
C204 C 0.3810(3) 0.99877(13) 0.00535(11) 0.0286(6) Uani 0.907(3) 1 d D U P A 1
C205 C 0.3002(2) 0.9358(2) 0.03175(9) 0.0280(6) Uani 0.907(3) 1 d D U P A 1
C206 C 0.3589(2) 0.88071(17) 0.06680(11) 0.0275(6) Uani 0.907(3) 1 d D U P A 1
C207 C 0.5218(3) 0.87064(18) 0.13076(8) 0.0267(6) Uani 0.907(3) 1 d D U P A 1
C208 C 0.6800(3) 0.99397(14) 0.07903(9) 0.0259(6) Uani 0.907(3) 1 d D U P A 1
C209 C 0.5805(2) 1.08713(15) 0.02005(12) 0.0290(6) Uani 0.907(3) 1 d D U P A 1
C210 C 0.3026(2) 1.07655(15) 0.00016(13) 0.0292(6) Uani 0.907(3) 1 d D U P A 1
C211 C 0.1720(3) 0.97468(16) 0.04290(9) 0.0294(6) Uani 0.907(3) 1 d D U P A 1
C212 C 0.2916(3) 0.86191(19) 0.11431(7) 0.0271(6) Uani 0.907(3) 1 d D U P A 1
C213 C 0.39231(18) 0.85622(19) 0.15375(10) 0.0273(6) Uani 0.907(3) 1 d D U P A
1
C214 C 0.6189(2) 0.9163(2) 0.15707(7) 0.0277(6) Uani 0.907(3) 1 d D U P A 1
C215 C 0.6999(3) 0.97905(14) 0.13053(9) 0.0269(6) Uani 0.907(3) 1 d D U P A 1
C216 C 0.6815(3) 1.08104(14) 0.05944(8) 0.0283(6) Uani 0.907(3) 1 d D U P A 1
C217 C 0.5055(3) 1.16153(14) 0.01504(12) 0.0294(6) Uani 0.907(3) 1 d D U P A 1
C218 C 0.3637(2) 1.15616(14) 0.00489(13) 0.0288(6) Uani 0.907(3) 1 d D U P A 1
C219 C 0.1734(3) 1.06171(14) 0.02333(10) 0.0286(6) Uani 0.907(3) 1 d D U P A 1
C220 C 0.1077(3) 0.95664(14) 0.08843(11) 0.0293(6) Uani 0.907(3) 1 d D U P A 1
C221 C 0.1687(2) 0.8989(2) 0.12491(7) 0.0283(6) Uani 0.907(3) 1 d D U P A 1
C222 C 0.1409(2) 0.93148(17) 0.17552(10) 0.0287(6) Uani 0.907(3) 1 d D U P A 1
C223 C 0.36554(18) 0.8871(2) 0.20221(8) 0.0284(6) Uani 0.907(3) 1 d D U P A 1
C224 C 0.5909(2) 0.94842(16) 0.20773(11) 0.0275(6) Uani 0.907(3) 1 d D U P A 1
C225 C 0.7220(3) 1.05069(15) 0.16481(7) 0.0279(6) Uani 0.907(3) 1 d D U P A 1
C226 C 0.7026(3) 1.14955(13) 0.09225(10) 0.0289(6) Uani 0.907(3) 1 d D U P A 1
C227 C 0.5281(3) 1.23327(17) 0.04912(9) 0.0279(6) Uani 0.907(3) 1 d D U P A 1
C228 C 0.2981(3) 1.22438(16) 0.03283(10) 0.0281(6) Uani 0.907(3) 1 d D U P A 1
C229 C 0.1106(3) 1.12701(13) 0.05006(11) 0.0287(6) Uani 0.907(3) 1 d D U P A 1
C230 C 0.0417(3) 1.02487(14) 0.11634(8) 0.0286(6) Uani 0.907(3) 1 d D U P A 1
C231 C 0.2650(3) 1.27224(17) 0.18564(10) 0.0262(6) Uani 0.907(3) 1 d D U P A 1
C232 C 0.1874(2) 1.2119(2) 0.21084(9) 0.0269(6) Uani 0.907(3) 1 d D U P A 1
C233 C 0.2482(2) 1.15487(14) 0.24782(12) 0.0277(6) Uani 0.907(3) 1 d D U P A 1
C234 C 0.3840(2) 1.15996(13) 0.25751(11) 0.0286(6) Uani 0.907(3) 1 d D U P A 1
C235 C 0.4652(2) 1.2226(2) 0.23086(9) 0.0280(6) Uani 0.907(3) 1 d D U P A 1
C236 C 0.4067(2) 1.27790(17) 0.19597(11) 0.0275(6) Uani 0.907(3) 1 d D U P A 1
C237 C 0.2439(3) 1.28831(18) 0.13188(8) 0.0267(6) Uani 0.907(3) 1 d D U P A 1
C238 C 0.0854(3) 1.16482(14) 0.18343(8) 0.0259(6) Uani 0.907(3) 1 d D U P A 1
C239 C 0.1845(2) 1.07162(15) 0.24253(12) 0.0290(6) Uani 0.907(3) 1 d D U P A 1
C240 C 0.4625(2) 1.08222(15) 0.26224(13) 0.0292(6) Uani 0.907(3) 1 d D U P A 1
C241 C 0.5937(3) 1.18404(15) 0.21971(9) 0.0294(6) Uani 0.907(3) 1 d D U P A 1
C242 C 0.4734(3) 1.29659(19) 0.14827(7) 0.0271(6) Uani 0.907(3) 1 d D U P A 1
C243 C 0.37324(19) 1.30323(19) 0.10862(10) 0.0273(6) Uani 0.907(3) 1 d D U P A
1
C244 C 0.1468(2) 1.2429(2) 0.10559(7) 0.0277(6) Uani 0.907(3) 1 d D U P A 1
C245 C 0.0659(3) 1.17974(14) 0.13184(10) 0.0269(6) Uani 0.907(3) 1 d D U P A 1
C246 C 0.0840(3) 1.07780(14) 0.20295(8) 0.0283(6) Uani 0.907(3) 1 d D U P A 1
C247 C 0.2596(3) 0.99723(14) 0.24750(12) 0.0294(6) Uani 0.907(3) 1 d D U P A 1
C248 C 0.4015(2) 1.00261(14) 0.25769(12) 0.0288(6) Uani 0.907(3) 1 d D U P A 1
C249 C 0.5920(3) 1.09692(14) 0.23924(10) 0.0286(6) Uani 0.907(3) 1 d D U P A 1
C250 C 0.6576(3) 1.20208(15) 0.17412(11) 0.0293(6) Uani 0.907(3) 1 d D U P A 1
C251 C 0.5963(2) 1.2597(2) 0.13762(7) 0.0283(6) Uani 0.907(3) 1 d D U P A 1
C252 C 0.6243(2) 1.22730(17) 0.08699(10) 0.0287(6) Uani 0.907(3) 1 d D U P A 1
C253 C 0.39971(19) 1.2718(2) 0.06027(8) 0.0284(6) Uani 0.907(3) 1 d D U P A 1
C254 C 0.1745(2) 1.21011(17) 0.05507(11) 0.0275(6) Uani 0.907(3) 1 d D U P A 1
C255 C 0.0433(3) 1.10811(14) 0.09765(7) 0.0279(6) Uani 0.907(3) 1 d D U P A 1
C256 C 0.0628(3) 1.00928(13) 0.17018(10) 0.0289(6) Uani 0.907(3) 1 d D U P A 1
C257 C 0.2372(3) 0.92561(17) 0.21333(9) 0.0279(6) Uani 0.907(3) 1 d D U P A 1
C258 C 0.4671(3) 0.93429(16) 0.22981(10) 0.0281(6) Uani 0.907(3) 1 d D U P A 1
C259 C 0.6545(3) 1.03167(13) 0.21234(11) 0.0287(6) Uani 0.907(3) 1 d D U P A 1
C260 C 0.7234(3) 1.13391(14) 0.14610(8) 0.0286(6) Uani 0.907(3) 1 d D U P A 1
C301 C 0.0390(9) 1.0804(6) 0.1315(4) 0.036(4) Uani 0.093(3) 1 d D U P A 2
C302 C 0.0632(9) 1.0526(6) 0.0821(4) 0.036(4) Uani 0.093(3) 1 d D U P A 2
C303 C 0.1190(9) 1.1114(7) 0.0450(4) 0.033(3) Uani 0.093(3) 1 d D U P A 2
C304 C 0.1485(10) 1.1953(6) 0.0588(4) 0.029(3) Uani 0.093(3) 1 d D U P A 2
C305 C 0.1228(9) 1.2244(6) 0.1103(4) 0.028(3) Uani 0.093(3) 1 d D U P A 2
C306 C 0.0691(9) 1.1681(6) 0.1458(4) 0.032(3) Uani 0.093(3) 1 d D U P A 2
C307 C 0.0699(9) 1.0251(6) 0.1742(4) 0.033(3) Uani 0.093(3) 1 d D U P A 2
C308 C 0.1202(9) 0.9682(6) 0.0734(4) 0.034(3) Uani 0.093(3) 1 d D U P A 2
C309 C 0.2116(10) 1.0632(7) 0.0136(4) 0.034(3) Uani 0.093(3) 1 d D U P A 2
C310 C 0.2714(10) 1.2350(6) 0.0416(4) 0.029(4) Uani 0.093(3) 1 d D U P A 2
C311 C 0.2299(10) 1.2819(6) 0.1249(4) 0.028(3) Uani 0.093(3) 1 d D U P A 2
C312 C 0.1197(9) 1.1673(6) 0.1975(4) 0.033(4) Uani 0.093(3) 1 d D U P A 2
C313 C 0.1208(9) 1.0790(6) 0.2148(4) 0.033(3) Uani 0.093(3) 1 d D U P A 2
C314 C 0.1251(9) 0.9445(6) 0.1659(4) 0.032(3) Uani 0.093(3) 1 d D U P A 2
C315 C 0.1503(10) 0.9155(6) 0.1144(4) 0.030(3) Uani 0.093(3) 1 d D U P A 2
C316 C 0.2121(10) 0.9748(6) 0.0310(4) 0.035(4) Uani 0.093(3) 1 d D U P A 2
C317 C 0.3291(10) 1.1013(6) -0.0029(3) 0.033(3) Uani 0.093(3) 1 d D U P A 2
C318 C 0.3597(10) 1.1889(6) 0.0114(3) 0.033(4) Uani 0.093(3) 1 d D U P A 2
C319 C 0.3218(10) 1.2885(6) 0.0825(4) 0.025(3) Uani 0.093(3) 1 d D U P A 2
C320 C 0.2783(10) 1.2811(6) 0.1744(4) 0.027(3) Uani 0.093(3) 1 d D U P A 2
C321 C 0.2218(10) 1.2226(6) 0.2115(4) 0.030(3) Uani 0.093(3) 1 d D U P A 2
C322 C 0.3294(10) 1.1921(6) 0.2437(3) 0.035(4) Uani 0.093(3) 1 d D U P A 2
C323 C 0.2234(10) 1.0499(6) 0.2457(3) 0.031(3) Uani 0.093(3) 1 d D U P A 2
C324 C 0.2322(10) 0.9141(6) 0.1983(4) 0.030(3) Uani 0.093(3) 1 d D U P A 2
C325 C 0.2739(10) 0.8669(6) 0.1147(4) 0.028(3) Uani 0.093(3) 1 d D U P A 2
C326 C 0.3302(11) 0.9284(6) 0.0312(4) 0.033(3) Uani 0.093(3) 1 d D U P A 2
C327 C 0.4523(10) 1.0526(6) -0.0028(3) 0.035(4) Uani 0.093(3) 1 d D U P A 2
C328 C 0.5020(10) 1.1946(6) 0.0206(3) 0.027(4) Uani 0.093(3) 1 d D U P A 2
C329 C 0.4580(10) 1.2940(5) 0.0912(4) 0.025(3) Uani 0.093(3) 1 d D U P A 2
C330 C 0.4207(10) 1.2870(6) 0.1836(4) 0.029(3) Uani 0.093(3) 1 d D U P A 2
C331 C 0.7431(9) 1.0795(6) 0.1263(4) 0.036(4) Uani 0.093(3) 1 d D U P A 2
C332 C 0.7186(9) 1.1075(7) 0.1756(4) 0.036(4) Uani 0.093(3) 1 d D U P A 2
C333 C 0.6637(9) 1.0486(7) 0.2129(4) 0.033(3) Uani 0.093(3) 1 d D U P A 2
C334 C 0.6343(9) 0.9648(6) 0.1991(4) 0.029(3) Uani 0.093(3) 1 d D U P A 2
C335 C 0.6590(9) 0.9357(6) 0.1475(4) 0.028(3) Uani 0.093(3) 1 d D U P A 2
C336 C 0.7132(9) 0.9917(6) 0.1120(4) 0.032(3) Uani 0.093(3) 1 d D U P A 2
C337 C 0.7126(9) 1.1347(6) 0.0834(4) 0.033(3) Uani 0.093(3) 1 d D U P A 2
C338 C 0.6621(9) 1.1919(6) 0.1842(4) 0.034(3) Uani 0.093(3) 1 d D U P A 2
C339 C 0.5709(10) 1.0970(7) 0.2442(3) 0.034(3) Uani 0.093(3) 1 d D U P A 2
C340 C 0.5109(10) 0.9254(6) 0.2159(4) 0.029(4) Uani 0.093(3) 1 d D U P A 2
C341 C 0.5523(10) 0.8779(6) 0.1328(4) 0.028(3) Uani 0.093(3) 1 d D U P A 2
C342 C 0.6625(9) 0.9929(6) 0.0603(4) 0.033(4) Uani 0.093(3) 1 d D U P A 2
C343 C 0.6622(9) 1.0811(6) 0.0425(4) 0.033(3) Uani 0.093(3) 1 d D U P A 2
C344 C 0.6579(9) 1.2153(6) 0.0917(4) 0.032(3) Uani 0.093(3) 1 d D U P A 2
C345 C 0.6318(10) 1.2445(6) 0.1431(4) 0.030(3) Uani 0.093(3) 1 d D U P A 2
C346 C 0.5702(10) 1.1853(6) 0.2267(4) 0.035(4) Uani 0.093(3) 1 d D U P A 2
C347 C 0.4534(10) 1.0590(6) 0.2607(3) 0.033(3) Uani 0.093(3) 1 d D U P A 2
C348 C 0.4228(10) 0.9713(6) 0.2463(3) 0.033(4) Uani 0.093(3) 1 d D U P A 2
C349 C 0.4604(10) 0.8715(6) 0.1753(4) 0.025(3) Uani 0.093(3) 1 d D U P A 2
C350 C 0.5040(10) 0.8790(6) 0.0833(4) 0.027(3) Uani 0.093(3) 1 d D U P A 2
C351 C 0.5604(10) 0.9376(6) 0.0462(4) 0.030(3) Uani 0.093(3) 1 d D U P A 2
C352 C 0.4530(10) 0.9681(6) 0.0140(3) 0.035(4) Uani 0.093(3) 1 d D U P A 2
C353 C 0.5591(10) 1.1104(6) 0.0119(3) 0.031(3) Uani 0.093(3) 1 d D U P A 2
C354 C 0.5502(10) 1.2459(6) 0.0597(4) 0.030(3) Uani 0.093(3) 1 d D U P A 2
C355 C 0.5086(10) 1.2932(6) 0.1430(4) 0.028(3) Uani 0.093(3) 1 d D U P A 2
C356 C 0.4521(10) 1.2317(6) 0.2264(4) 0.033(3) Uani 0.093(3) 1 d D U P A 2
C357 C 0.3300(10) 1.1076(6) 0.2605(3) 0.035(4) Uani 0.093(3) 1 d D U P A 2
C358 C 0.2804(10) 0.9655(6) 0.2373(3) 0.027(4) Uani 0.093(3) 1 d D U P A 2
C359 C 0.3242(10) 0.8664(5) 0.1664(4) 0.025(3) Uani 0.093(3) 1 d D U P A 2
C360 C 0.3616(10) 0.8732(6) 0.0740(4) 0.029(3) Uani 0.093(3) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
P C107 1.794(4) . ?
P C101 1.796(4) . ?
P C113 1.799(4) . ?
P C119 1.802(4) . ?
C101 C102 1.397(6) . ?
C101 C106 1.402(6) . ?
C102 C103 1.389(6) . ?
C103 C104 1.393(7) . ?
C104 C105 1.389(7) . ?
C105 C106 1.389(6) . ?
C107 C108 1.397(6) . ?
C107 C112 1.398(6) . ?
C108 C109 1.399(6) . ?
C109 C110 1.388(7) . ?
C110 C111 1.389(7) . ?
C111 C112 1.389(6) . ?
C113 C118 1.397(5) . ?
C113 C114 1.412(5) . ?
C114 C115 1.395(6) . ?
C115 C116 1.393(7) . ?
C116 C117 1.389(6) . ?
C117 C118 1.391(6) . ?
C201 C202 1.396(2) . ?
C201 C207 1.456(2) . ?
C201 C206 1.457(2) . ?
C202 C203 1.459(2) . ?
C202 C208 1.459(2) . ?
C203 C204 1.395(2) . ?
C203 C209 1.459(2) . ?
C204 C205 1.457(2) . ?
C204 C210 1.459(2) . ?
C205 C206 1.397(2) . ?
C205 C211 1.458(2) . ?
C206 C212 1.457(2) . ?
C207 C214 1.397(2) . ?
C207 C213 1.457(2) . ?
C208 C215 1.395(2) . ?
C208 C216 1.459(2) . ?
C209 C217 1.396(2) . ?
C209 C216 1.459(2) . ?
C210 C218 1.396(2) . ?
C210 C219 1.457(2) . ?
C211 C220 1.395(2) . ?
C211 C219 1.458(2) . ?
C212 C221 1.395(2) . ?
C212 C213 1.457(2) . ?
C213 C223 1.395(2) . ?
C214 C224 1.457(2) . ?
C214 C215 1.457(2) . ?
C215 C225 1.459(2) . ?
C216 C226 1.396(2) . ?
C217 C218 1.457(2) . ?
C217 C227 1.458(2) . ?
C218 C228 1.457(2) . ?
C219 C229 1.395(2) . ?
C220 C221 1.458(2) . ?
C220 C230 1.459(2) . ?
C221 C222 1.458(2) . ?
C222 C257 1.396(2) . ?
C222 C256 1.458(2) . ?
C223 C257 1.458(2) . ?
C223 C258 1.459(2) . ?
C224 C258 1.395(2) . ?
C224 C259 1.458(2) . ?
C225 C260 1.394(2) . ?
C225 C259 1.459(2) . ?
C226 C252 1.458(2) . ?
C226 C260 1.458(2) . ?
C227 C252 1.396(2) . ?
C227 C253 1.458(2) . ?
C228 C254 1.396(2) . ?
C228 C253 1.458(2) . ?
C229 C254 1.458(2) . ?
C229 C255 1.459(2) . ?
C230 C255 1.394(2) . ?
C230 C256 1.459(2) . ?
C231 C232 1.396(2) . ?
C231 C236 1.457(2) . ?
C231 C237 1.458(2) . ?
C232 C238 1.458(2) . ?
C232 C233 1.459(2) . ?
C233 C234 1.395(2) . ?
C233 C239 1.460(2) . ?
C234 C240 1.457(2) . ?
C234 C235 1.458(2) . ?
C235 C236 1.396(2) . ?
C235 C241 1.458(2) . ?
C236 C242 1.458(2) . ?
C237 C244 1.395(2) . ?
C237 C243 1.460(2) . ?
C238 C245 1.397(2) . ?
C238 C246 1.457(2) . ?
C239 C247 1.395(2) . ?
C239 C246 1.460(2) . ?
C240 C248 1.396(2) . ?
C240 C249 1.458(2) . ?
C241 C250 1.395(2) . ?
C241 C249 1.459(2) . ?
C242 C251 1.396(2) . ?
C242 C243 1.458(2) . ?
C243 C253 1.394(2) . ?
C244 C254 1.457(2) . ?
C244 C245 1.457(2) . ?
C245 C255 1.458(2) . ?
C246 C256 1.395(2) . ?
C247 C257 1.457(2) . ?
C247 C248 1.458(2) . ?
C248 C258 1.458(2) . ?
C249 C259 1.395(2) . ?
C250 C251 1.458(2) . ?
C250 C260 1.459(2) . ?
C251 C252 1.458(2) . ?
C301 C302 1.396(3) . ?
C301 C307 1.456(3) . ?
C301 C306 1.457(3) . ?
C302 C303 1.459(3) . ?
C302 C308 1.459(3) . ?
C303 C304 1.395(3) . ?
C303 C309 1.459(3) . ?
C304 C305 1.457(3) . ?
C304 C310 1.459(3) . ?
C305 C306 1.397(3) . ?
C305 C311 1.458(3) . ?
C306 C312 1.456(3) . ?
C307 C314 1.397(3) . ?
C307 C313 1.457(3) . ?
C308 C315 1.395(3) . ?
C308 C316 1.458(3) . ?
C309 C317 1.395(3) . ?
C309 C316 1.459(3) . ?
C310 C318 1.396(3) . ?
C310 C319 1.457(3) . ?
C311 C320 1.395(3) . ?
C311 C319 1.458(3) . ?
C312 C321 1.395(3) . ?
C312 C313 1.457(3) . ?
C313 C323 1.394(3) . ?
C314 C324 1.457(3) . ?
C314 C315 1.458(3) . ?
C315 C325 1.459(3) . ?
C316 C326 1.396(3) . ?
C317 C318 1.457(3) . ?
C317 C327 1.458(3) . ?
C318 C328 1.457(3) . ?
C319 C329 1.395(3) . ?
C320 C321 1.458(3) . ?
C320 C330 1.459(3) . ?
C321 C322 1.458(3) . ?
C322 C357 1.396(3) . ?
C322 C356 1.458(3) . ?
C323 C357 1.458(3) . ?
C323 C358 1.459(3) . ?
C324 C358 1.395(3) . ?
C324 C359 1.458(3) . ?
C325 C360 1.394(3) . ?
C325 C359 1.458(3) . ?
C326 C352 1.458(3) . ?
C326 C360 1.459(3) . ?
C327 C352 1.396(3) . ?
C327 C353 1.458(3) . ?
C328 C354 1.396(3) . ?
C328 C353 1.458(3) . ?
C329 C354 1.458(3) . ?
C329 C355 1.459(3) . ?
C330 C355 1.394(3) . ?
C330 C356 1.458(3) . ?
C331 C332 1.396(3) . ?
C331 C336 1.457(3) . ?
C331 C337 1.458(3) . ?
C332 C338 1.458(3) . ?
C332 C333 1.459(3) . ?
C333 C334 1.395(3) . ?
C333 C339 1.460(3) . ?
C334 C340 1.457(3) . ?
C334 C335 1.458(3) . ?
C335 C336 1.396(3) . ?
C335 C341 1.458(3) . ?
C336 C342 1.458(3) . ?
C337 C344 1.396(3) . ?
C337 C343 1.460(3) . ?
C338 C345 1.397(3) . ?
C338 C346 1.457(3) . ?
C339 C347 1.395(3) . ?
C339 C346 1.460(3) . ?
C340 C348 1.396(3) . ?
C340 C349 1.458(3) . ?
C341 C350 1.395(3) . ?
C341 C349 1.459(3) . ?
C342 C351 1.396(3) . ?
C342 C343 1.458(3) . ?
C343 C353 1.394(3) . ?
C344 C354 1.457(3) . ?
C344 C345 1.457(3) . ?
C345 C355 1.458(3) . ?
C346 C356 1.395(3) . ?
C347 C357 1.457(3) . ?
C347 C348 1.458(3) . ?
C348 C358 1.458(3) . ?
C349 C359 1.395(3) . ?
C350 C351 1.458(3) . ?
C350 C360 1.459(3) . ?
C351 C352 1.458(3) . ?

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
C107 P C101 111.28(19) . . ?
C107 P C113 108.59(18) . . ?
C101 P C113 109.75(18) . . ?
C107 P C119 108.81(18) . . ?
C101 P C119 107.27(18) . . ?
C113 P C119 111.15(19) . . ?
C102 C101 C106 119.7(4) . . ?
C102 C101 P 120.7(3) . . ?
C106 C101 P 119.3(3) . . ?
C103 C102 C101 120.0(4) . . ?
C102 C103 C104 120.3(4) . . ?
C105 C104 C103 119.8(4) . . ?
C104 C105 C106 120.5(4) . . ?
C105 C106 C101 119.8(4) . . ?
C108 C107 C112 120.5(4) . . ?
C108 C107 P 121.7(3) . . ?
C112 C107 P 117.8(3) . . ?
C107 C108 C109 119.3(4) . . ?
C110 C109 C108 120.1(4) . . ?
C109 C110 C111 120.5(4) . . ?
C110 C111 C112 120.0(4) . . ?
C111 C112 C107 119.7(4) . . ?
C118 C113 C114 120.1(4) . . ?
C118 C113 P 121.2(3) . . ?
C114 C113 P 118.7(3) . . ?
C115 C114 C113 119.4(4) . . ?
C116 C115 C114 120.1(4) . . ?
C117 C116 C115 120.3(4) . . ?
C116 C117 C118 120.4(4) . . ?
C117 C118 C113 119.7(4) . . ?
C202 C201 C207 120.10(14) . . ?
C202 C201 C206 120.07(14) . . ?
C207 C201 C206 108.3(2) . . ?
C201 C202 C203 119.87(14) . . ?
C201 C202 C208 119.89(14) . . ?
C203 C202 C208 108.3(2) . . ?
C204 C203 C202 120.05(14) . . ?
C204 C203 C209 120.04(14) . . ?
C202 C203 C209 107.6(3) . . ?
C203 C204 C205 120.07(14) . . ?
C203 C204 C210 120.03(14) . . ?
C205 C204 C210 107.9(3) . . ?
C206 C205 C204 119.90(14) . . ?
C206 C205 C211 119.96(14) . . ?
C204 C205 C211 108.0(3) . . ?
C205 C206 C212 119.92(14) . . ?
C205 C206 C201 120.03(14) . . ?
C212 C206 C201 108.0(2) . . ?
C214 C207 C201 120.01(14) . . ?
C214 C207 C213 119.96(14) . . ?
C201 C207 C213 107.6(2) . . ?
C215 C208 C216 120.08(14) . . ?
C215 C208 C202 119.98(14) . . ?
C216 C208 C202 107.8(2) . . ?
C217 C209 C203 119.91(14) . . ?
C217 C209 C216 120.03(14) . . ?
C203 C209 C216 108.3(3) . . ?
C218 C210 C219 119.92(14) . . ?
C218 C210 C204 119.89(14) . . ?
C219 C210 C204 108.1(3) . . ?
C220 C211 C219 119.97(14) . . ?
C220 C211 C205 120.06(14) . . ?
C219 C211 C205 108.1(3) . . ?
C221 C212 C206 120.15(14) . . ?
C221 C212 C213 120.00(14) . . ?
C206 C212 C213 107.7(2) . . ?
C223 C213 C207 120.15(14) . . ?
C223 C213 C212 120.01(14) . . ?
C207 C213 C212 108.4(2) . . ?
C207 C214 C224 119.88(14) . . ?
C207 C214 C215 119.88(14) . . ?
C224 C214 C215 108.5(2) . . ?
C208 C215 C214 120.13(14) . . ?
C208 C215 C225 119.90(14) . . ?
C214 C215 C225 107.8(3) . . ?
C226 C216 C209 119.93(14) . . ?
C226 C216 C208 120.00(14) . . ?
C209 C216 C208 107.9(3) . . ?
C209 C217 C218 120.06(14) . . ?
C209 C217 C227 120.02(14) . . ?
C218 C217 C227 108.2(3) . . ?
C210 C218 C217 120.06(14) . . ?
C210 C218 C228 120.02(14) . . ?
C217 C218 C228 108.0(2) . . ?
C229 C219 C210 120.08(14) . . ?
C229 C219 C211 120.11(14) . . ?
C210 C219 C211 107.9(3) . . ?
C211 C220 C221 119.97(14) . . ?
C211 C220 C230 119.95(14) . . ?
C221 C220 C230 108.2(3) . . ?
C212 C221 C220 119.95(14) . . ?
C212 C221 C222 120.00(14) . . ?
C220 C221 C222 107.9(2) . . ?
C257 C222 C256 120.00(14) . . ?
C257 C222 C221 119.96(14) . . ?
C256 C222 C221 107.9(3) . . ?
C213 C223 C257 120.02(14) . . ?
C213 C223 C258 119.92(14) . . ?
C257 C223 C258 108.2(2) . . ?
C258 C224 C214 120.13(14) . . ?
C258 C224 C259 119.99(14) . . ?
C214 C224 C259 107.5(2) . . ?
C260 C225 C259 120.06(14) . . ?
C260 C225 C215 120.03(14) . . ?
C259 C225 C215 107.8(3) . . ?
C216 C226 C252 120.02(14) . . ?
C216 C226 C260 119.89(14) . . ?
C252 C226 C260 108.1(3) . . ?
C252 C227 C217 119.98(14) . . ?
C252 C227 C253 119.94(14) . . ?
C217 C227 C253 107.8(3) . . ?
C254 C228 C218 120.04(14) . . ?
C254 C228 C253 119.95(14) . . ?
C218 C228 C253 107.9(2) . . ?
C219 C229 C254 119.99(14) . . ?
C219 C229 C255 119.90(14) . . ?
C254 C229 C255 108.0(2) . . ?
C255 C230 C256 120.02(14) . . ?
C255 C230 C220 120.05(14) . . ?
C256 C230 C220 107.7(3) . . ?
C232 C231 C236 120.08(14) . . ?
C232 C231 C237 120.00(14) . . ?
C236 C231 C237 108.3(2) . . ?
C231 C232 C238 120.05(14) . . ?
C231 C232 C233 119.91(14) . . ?
C238 C232 C233 108.6(2) . . ?
C234 C233 C232 120.00(14) . . ?
C234 C233 C239 120.00(14) . . ?
C232 C233 C239 107.3(3) . . ?
C233 C234 C240 120.04(14) . . ?
C233 C234 C235 120.05(14) . . ?
C240 C234 C235 107.4(3) . . ?
C236 C235 C241 119.92(14) . . ?
C236 C235 C234 119.93(14) . . ?
C241 C235 C234 108.5(3) . . ?
C235 C236 C231 120.01(14) . . ?
C235 C236 C242 120.04(14) . . ?
C231 C236 C242 107.6(2) . . ?
C244 C237 C231 119.93(14) . . ?
C244 C237 C243 119.90(14) . . ?
C231 C237 C243 107.9(3) . . ?
C245 C238 C246 120.02(14) . . ?
C245 C238 C232 119.95(14) . . ?
C246 C238 C232 107.7(3) . . ?
C247 C239 C246 119.95(14) . . ?
C247 C239 C233 119.91(14) . . ?
C246 C239 C233 108.3(3) . . ?
C248 C240 C234 119.98(14) . . ?
C248 C240 C249 119.99(14) . . ?
C234 C240 C249 108.6(2) . . ?
C250 C241 C235 120.03(14) . . ?
C250 C241 C249 120.02(14) . . ?
C235 C241 C249 107.8(3) . . ?
C251 C242 C236 120.02(14) . . ?
C251 C242 C243 119.93(14) . . ?
C236 C242 C243 108.4(2) . . ?
C253 C243 C242 120.03(14) . . ?
C253 C243 C237 120.00(14) . . ?
C242 C243 C237 107.7(2) . . ?
C237 C244 C254 120.07(14) . . ?
C237 C244 C245 120.12(14) . . ?
C254 C244 C245 107.7(2) . . ?
C238 C245 C244 119.94(14) . . ?
C238 C245 C255 119.85(14) . . ?
C244 C245 C255 108.3(3) . . ?
C256 C246 C238 120.10(14) . . ?
C256 C246 C239 119.99(14) . . ?
C238 C246 C239 108.0(2) . . ?
C239 C247 C257 120.04(14) . . ?
C239 C247 C248 120.06(14) . . ?
C257 C247 C248 108.1(3) . . ?
C240 C248 C258 119.94(14) . . ?
C240 C248 C247 120.00(14) . . ?
C258 C248 C247 108.0(2) . . ?
C259 C249 C240 120.06(14) . . ?
C259 C249 C241 119.98(14) . . ?
C240 C249 C241 107.8(2) . . ?
C241 C250 C251 120.06(14) . . ?
C241 C250 C260 120.00(14) . . ?
C251 C250 C260 108.1(2) . . ?
C242 C251 C252 120.05(14) . . ?
C242 C251 C250 119.93(14) . . ?
C252 C251 C250 108.0(2) . . ?
C227 C252 C251 120.00(14) . . ?
C227 C252 C226 120.02(14) . . ?
C251 C252 C226 107.9(2) . . ?
C243 C253 C228 120.06(14) . . ?
C243 C253 C227 120.05(14) . . ?
C228 C253 C227 108.2(2) . . ?
C228 C254 C244 120.02(14) . . ?
C228 C254 C229 119.95(14) . . ?
C244 C254 C229 108.2(2) . . ?
C230 C255 C245 120.12(14) . . ?
C230 C255 C229 120.02(14) . . ?
C245 C255 C229 107.8(3) . . ?
C246 C256 C222 120.02(14) . . ?
C246 C256 C230 119.90(14) . . ?
C222 C256 C230 108.2(3) . . ?
C222 C257 C247 120.01(14) . . ?
C222 C257 C223 120.00(14) . . ?
C247 C257 C223 107.8(3) . . ?
C224 C258 C248 120.06(14) . . ?
C224 C258 C223 119.95(14) . . ?
C248 C258 C223 107.8(2) . . ?
C249 C259 C224 119.95(14) . . ?
C249 C259 C225 119.97(14) . . ?
C224 C259 C225 108.4(2) . . ?
C225 C260 C226 120.10(14) . . ?
C225 C260 C250 119.98(14) . . ?
C226 C260 C250 107.9(3) . . ?
C302 C301 C307 120.1(3) . . ?
C302 C301 C306 120.1(3) . . ?
C307 C301 C306 108.3(3) . . ?
C301 C302 C303 119.9(3) . . ?
C301 C302 C308 119.8(3) . . ?
C303 C302 C308 108.4(3) . . ?
C304 C303 C309 120.0(3) . . ?
C304 C303 C302 120.1(3) . . ?
C309 C303 C302 107.6(3) . . ?
C303 C304 C305 120.0(3) . . ?
C303 C304 C310 120.1(3) . . ?
C305 C304 C310 107.9(3) . . ?
C306 C305 C304 119.9(3) . . ?
C306 C305 C311 119.9(3) . . ?
C304 C305 C311 108.0(3) . . ?
C305 C306 C312 119.9(3) . . ?
C305 C306 C301 120.1(3) . . ?
C312 C306 C301 108.0(3) . . ?
C314 C307 C301 120.1(3) . . ?
C314 C307 C313 119.9(3) . . ?
C301 C307 C313 107.5(3) . . ?
C315 C308 C316 120.1(3) . . ?
C315 C308 C302 120.0(3) . . ?
C316 C308 C302 107.8(3) . . ?
C317 C309 C303 119.9(3) . . ?
C317 C309 C316 120.0(3) . . ?
C303 C309 C316 108.3(3) . . ?
C318 C310 C319 119.9(3) . . ?
C318 C310 C304 119.9(3) . . ?
C319 C310 C304 108.2(3) . . ?
C320 C311 C319 119.9(3) . . ?
C320 C311 C305 120.1(3) . . ?
C319 C311 C305 108.1(3) . . ?
C321 C312 C306 120.2(3) . . ?
C321 C312 C313 120.0(3) . . ?
C306 C312 C313 107.7(3) . . ?
C323 C313 C307 120.2(3) . . ?
C323 C313 C312 120.0(3) . . ?
C307 C313 C312 108.4(3) . . ?
C307 C314 C324 119.9(3) . . ?
C307 C314 C315 119.8(3) . . ?
C324 C314 C315 108.5(3) . . ?
C308 C315 C314 120.1(3) . . ?
C308 C315 C325 119.9(3) . . ?
C314 C315 C325 107.8(3) . . ?
C326 C316 C308 120.0(3) . . ?
C326 C316 C309 120.0(3) . . ?
C308 C316 C309 107.9(3) . . ?
C309 C317 C318 120.1(3) . . ?
C309 C317 C327 120.0(3) . . ?
C318 C317 C327 108.2(3) . . ?
C310 C318 C317 120.0(3) . . ?
C310 C318 C328 120.1(3) . . ?
C317 C318 C328 108.0(3) . . ?
C329 C319 C310 120.1(3) . . ?
C329 C319 C311 120.1(3) . . ?
C310 C319 C311 107.9(3) . . ?
C311 C320 C321 120.0(3) . . ?
C311 C320 C330 120.0(3) . . ?
C321 C320 C330 108.2(3) . . ?
C312 C321 C320 119.9(3) . . ?
C312 C321 C322 120.0(3) . . ?
C320 C321 C322 107.9(3) . . ?
C357 C322 C356 120.0(3) . . ?
C357 C322 C321 120.0(3) . . ?
C356 C322 C321 108.0(3) . . ?
C313 C323 C357 120.1(3) . . ?
C313 C323 C358 119.9(3) . . ?
C357 C323 C358 108.2(3) . . ?
C358 C324 C314 120.2(3) . . ?
C358 C324 C359 120.0(3) . . ?
C314 C324 C359 107.5(3) . . ?
C360 C325 C359 120.1(3) . . ?
C360 C325 C315 120.1(3) . . ?
C359 C325 C315 107.8(3) . . ?
C316 C326 C352 120.0(3) . . ?
C316 C326 C360 119.9(3) . . ?
C352 C326 C360 108.1(3) . . ?
C352 C327 C317 120.0(3) . . ?
C352 C327 C353 120.0(3) . . ?
C317 C327 C353 107.7(3) . . ?
C354 C328 C318 120.1(3) . . ?
C354 C328 C353 120.0(3) . . ?
C318 C328 C353 107.9(3) . . ?
C319 C329 C354 120.0(3) . . ?
C319 C329 C355 119.9(3) . . ?
C354 C329 C355 107.9(3) . . ?
C355 C330 C356 120.0(3) . . ?
C355 C330 C320 120.1(3) . . ?
C356 C330 C320 107.7(3) . . ?
C332 C331 C336 120.1(3) . . ?
C332 C331 C337 120.0(3) . . ?
C336 C331 C337 108.3(3) . . ?
C331 C332 C338 120.1(3) . . ?
C331 C332 C333 119.9(3) . . ?
C338 C332 C333 108.6(3) . . ?
C334 C333 C332 119.9(3) . . ?
C334 C333 C339 120.0(3) . . ?
C332 C333 C339 107.4(3) . . ?
C333 C334 C340 120.0(3) . . ?
C333 C334 C335 120.1(3) . . ?
C340 C334 C335 107.4(3) . . ?
C336 C335 C334 120.0(3) . . ?
C336 C335 C341 119.9(3) . . ?
C334 C335 C341 108.5(3) . . ?
C335 C336 C331 120.0(3) . . ?
C335 C336 C342 120.0(3) . . ?
C331 C336 C342 107.6(3) . . ?
C344 C337 C331 119.9(3) . . ?
C344 C337 C343 119.9(3) . . ?
C331 C337 C343 107.9(3) . . ?
C345 C338 C346 120.0(3) . . ?
C345 C338 C332 119.9(3) . . ?
C346 C338 C332 107.8(3) . . ?
C347 C339 C346 119.9(3) . . ?
C347 C339 C333 119.9(3) . . ?
C346 C339 C333 108.3(3) . . ?
C348 C340 C334 120.0(3) . . ?
C348 C340 C349 120.0(3) . . ?
C334 C340 C349 108.5(3) . . ?
C350 C341 C335 120.0(3) . . ?
C350 C341 C349 120.0(3) . . ?
C335 C341 C349 107.7(3) . . ?
C351 C342 C336 120.0(3) . . ?
C351 C342 C343 120.0(3) . . ?
C336 C342 C343 108.4(3) . . ?
C353 C343 C342 120.0(3) . . ?
C353 C343 C337 120.0(3) . . ?
C342 C343 C337 107.7(3) . . ?
C337 C344 C354 120.0(3) . . ?
C337 C344 C345 120.1(3) . . ?
C354 C344 C345 107.7(3) . . ?
C338 C345 C344 120.0(3) . . ?
C338 C345 C355 119.8(3) . . ?
C344 C345 C355 108.4(3) . . ?
C356 C346 C338 120.1(3) . . ?
C356 C346 C339 120.0(3) . . ?
C338 C346 C339 107.9(3) . . ?
C339 C347 C357 120.1(3) . . ?
C339 C347 C348 120.0(3) . . ?
C357 C347 C348 108.1(3) . . ?
C340 C348 C347 120.0(3) . . ?
C340 C348 C358 120.0(3) . . ?
C347 C348 C358 108.0(3) . . ?
C359 C349 C340 120.0(3) . . ?
C359 C349 C341 120.0(3) . . ?
C340 C349 C341 107.8(3) . . ?
C341 C350 C351 120.1(3) . . ?
C341 C350 C360 120.0(3) . . ?
C351 C350 C360 108.1(3) . . ?
C342 C351 C352 120.0(3) . . ?
C342 C351 C350 119.9(3) . . ?
C352 C351 C350 108.0(3) . . ?
C327 C352 C351 120.0(3) . . ?
C327 C352 C326 120.0(3) . . ?
C351 C352 C326 107.9(3) . . ?
C343 C353 C328 120.1(3) . . ?
C343 C353 C327 120.0(3) . . ?
C328 C353 C327 108.2(3) . . ?
C328 C354 C344 120.0(3) . . ?
C328 C354 C329 119.9(3) . . ?
C344 C354 C329 108.3(3) . . ?
C330 C355 C345 120.1(3) . . ?
C330 C355 C329 120.0(3) . . ?
C345 C355 C329 107.8(3) . . ?
C346 C356 C322 120.0(3) . . ?
C346 C356 C330 119.9(3) . . ?
C322 C356 C330 108.2(3) . . ?
C322 C357 C347 120.0(3) . . ?
C322 C357 C323 120.0(3) . . ?
C347 C357 C323 107.8(3) . . ?
C324 C358 C348 120.0(3) . . ?
C324 C358 C323 119.9(3) . . ?
C348 C358 C323 107.8(3) . . ?
C349 C359 C324 120.0(3) . . ?
C349 C359 C325 120.0(3) . . ?
C324 C359 C325 108.4(3) . . ?
C325 C360 C326 120.0(3) . . ?
C325 C360 C350 120.0(3) . . ?
C326 C360 C350 107.8(3) . . ?

_refine_diff_density_max         0.439
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.078

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene'
_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1431773'
_audit_update_record             
;
2016-01-14 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'fullerene C60 salt with triphenylmethylphosphonium cations, benzonitrile solvate'
_chemical_name_common            no
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C120, 2(C19 H18 P), 2(C7 H5 N)'
_chemical_formula_sum            'C172 H46 N2 P2'
_chemical_formula_weight         2202.05

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5760(18)
_cell_length_b                   13.8505(17)
_cell_length_c                   15.035(2)
_cell_angle_alpha                101.006(11)
_cell_angle_beta                 113.801(13)
_cell_angle_gamma                90.849(11)
_cell_volume                     2339.8(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3655
_cell_measurement_theta_min      1.4520
_cell_measurement_theta_max      29.0590

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             1122
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.523
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.027
_exptl_absorpt_coefficient_mu    0.122
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.997

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69167
_exptl_absorpt_correction_T_max  1.00000
_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_special_details           ?

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4752
_diffrn_reflns_number            23224
_diffrn_reflns_av_unetI/netI     0.1621
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.506
_diffrn_reflns_theta_max         29.758
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11111
_reflns_number_gt                4848
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX

_refine_special_details          
;
1263 restraints were used during refinement of this structure.
They are performed by applying  of 540 SIMU , 720  ISOR  instructions to fullerenes cages 
and 3 FLAT  instructions to cation molecules.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0415P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11111
_refine_ls_number_parameters     800
_refine_ls_number_restraints     1263
_refine_ls_R_factor_all          0.1885
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.1662
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.928
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
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) . ?

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
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) . . ?

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.059

_shelxl_version_number           2013-2


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichlorobenzene/benzonitrile'
_chemical_compound_source        no
_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ph3MeP_C60_C6H5CN
_database_code_depnum_ccdc_archive 'CCDC 1431776'
_audit_update_record             
;
2016-01-14 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60, C19 H18 P, C7 H5 N'
_chemical_formula_sum            'C86 H23 N P'
_chemical_formula_weight         1101.02

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.725(3)
_cell_length_b                   13.759(2)
_cell_length_c                   15.056(2)
_cell_angle_alpha                100.102(15)
_cell_angle_beta                 112.513(18)
_cell_angle_gamma                90.150(15)
_cell_volume                     2390.4(8)
_cell_formula_units_Z            2

_cell_measurement_temperature    250.1(2)
_cell_measurement_reflns_used    3418
_cell_measurement_theta_min      1.4480
_cell_measurement_theta_max      26.5940

_exptl_crystal_description       plane
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_F_000             1122
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.523
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.027
_exptl_absorpt_coefficient_mu    0.120
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_T_min  0.70751
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan


_exptl_special_details           
;
 ?
;

_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.
;
_diffrn_ambient_temperature      250.1(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_detector_area_resol_mean 10.4752
_diffrn_reflns_number            24306
_diffrn_reflns_av_unetI/netI     0.2361
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.508
_diffrn_reflns_theta_max         31.260
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13294
_reflns_number_gt                3839
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX

_refine_special_details          
;
810 restraints were used during refinement of this structure.
They are performed by applying of 270 SAME/SADI and 540 SIMU instructions
to fullerenes atoms and bonds.
The data/parameters ratio is lower than 5 which is associated
with Ratio Observed / Unique Reflections too Low problem (please see Validation Reply Form).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0628P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13294
_refine_ls_number_parameters     1334
_refine_ls_number_restraints     810
_refine_ls_R_factor_all          0.2825
_refine_ls_R_factor_gt           0.0801
_refine_ls_wR_factor_ref         0.2423
_refine_ls_wR_factor_gt          0.1591
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.931
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001


# start Validation Reply Form
_vrf_PLAT026_I                   
;
PROBLEM: Ratio Observed / Unique Reflections too Low ....         29 %     
RESPONSE: All used single crystals are thin and weakly diffracting
 at 250 K therefore total amount of significant reflections
 with I/sigma(I) > 2 is rather low.
;
# end Validation Reply Form

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
P1 P 0.85627(9) 0.53558(7) 0.24958(8) 0.0455(3) Uani 1 1 d . . . . .
C101 C 0.7253(3) 0.5938(3) 0.2292(3) 0.0404(9) Uani 1 1 d . . . . .
C113 C 0.8388(3) 0.4435(3) 0.1435(3) 0.0465(10) Uani 1 1 d . . . . .
C103 C 0.5387(4) 0.6261(3) 0.1223(3) 0.0575(12) Uani 1 1 d . . . . .
H103 H 0.4802 0.6168 0.0594 0.069 Uiso 1 1 calc R U . . .
C107 C 0.9676(3) 0.6247(3) 0.2690(3) 0.0451(10) Uani 1 1 d . . . . .
C112 C 1.0799(3) 0.6087(3) 0.3219(3) 0.0529(11) Uani 1 1 d . . . . .
H112 H 1.0963 0.5521 0.3505 0.063 Uiso 1 1 calc R U . . .
C114 C 0.8682(4) 0.4648(3) 0.0699(3) 0.0577(12) Uani 1 1 d . . . . .
H114 H 0.9019 0.5279 0.0764 0.069 Uiso 1 1 calc R U . . .
C108 C 0.9458(3) 0.7090(3) 0.2293(3) 0.0516(11) Uani 1 1 d . . . . .
H108 H 0.8700 0.7222 0.1946 0.062 Uiso 1 1 calc R U . . .
C102 C 0.6390(4) 0.5794(3) 0.1374(3) 0.0507(11) Uani 1 1 d . . . . .
H102 H 0.6480 0.5376 0.0847 0.061 Uiso 1 1 calc R U . . .
C104 C 0.5254(4) 0.6858(3) 0.1996(4) 0.0620(13) Uani 1 1 d . . . . .
H104 H 0.4575 0.7174 0.1895 0.074 Uiso 1 1 calc R U . . .
C115 C 0.8488(4) 0.3942(3) -0.0143(3) 0.0673(14) Uani 1 1 d . . . . .
H115 H 0.8688 0.4094 -0.0645 0.081 Uiso 1 1 calc R U . . .
C116 C 0.7998(4) 0.3016(4) -0.0229(4) 0.0718(15) Uani 1 1 d . . . . .
H116 H 0.7856 0.2534 -0.0797 0.086 Uiso 1 1 calc R U . . .
C109 C 1.0341(4) 0.7743(3) 0.2401(4) 0.0671(14) Uani 1 1 d . . . . .
H109 H 1.0187 0.8307 0.2114 0.080 Uiso 1 1 calc R U . . .
C111 C 1.1680(3) 0.6743(3) 0.3331(3) 0.0581(12) Uani 1 1 d . . . . .
H111 H 1.2439 0.6621 0.3684 0.070 Uiso 1 1 calc R U . . .
C117 C 0.7722(4) 0.2799(3) 0.0503(5) 0.0783(17) Uani 1 1 d . . . . .
H117 H 0.7404 0.2162 0.0443 0.094 Uiso 1 1 calc R U . . .
C106 C 0.7093(4) 0.6541(3) 0.3069(3) 0.0639(13) Uani 1 1 d . . . . .
H106 H 0.7668 0.6633 0.3702 0.077 Uiso 1 1 calc R U . . .
C118 C 0.7898(4) 0.3495(3) 0.1328(4) 0.0669(14) Uani 1 1 d . . . . .
H118 H 0.7688 0.3336 0.1823 0.080 Uiso 1 1 calc R U . . .
C110 C 1.1445(4) 0.7566(3) 0.2929(3) 0.0600(13) Uani 1 1 d . . . . .
H110 H 1.2046 0.8019 0.3013 0.072 Uiso 1 1 calc R U . . .
C105 C 0.6098(4) 0.7000(4) 0.2913(4) 0.0751(15) Uani 1 1 d . . . . .
H105 H 0.5998 0.7412 0.3438 0.090 Uiso 1 1 calc R U . . .
C119 C 0.8922(4) 0.4802(3) 0.3547(3) 0.0645(13) Uani 1 1 d . . . . .
H11A H 0.9635 0.4493 0.3662 0.097 Uiso 1 1 calc R U . . .
H11B H 0.8322 0.4305 0.3440 0.097 Uiso 1 1 calc R U . . .
H11C H 0.9005 0.5306 0.4113 0.097 Uiso 1 1 calc R U . . .
C501 C 0.3961(6) 0.3939(4) 0.1216(5) 0.0766(19) Uani 0.853(4) 1 d D . P A 1
C502 C 0.5056(5) 0.3487(5) 0.1481(5) 0.0709(18) Uani 0.853(4) 1 d D . P A 1
C503 C 0.5692(5) 0.3748(5) 0.2527(5) 0.0711(18) Uani 0.853(4) 1 d D . P A 1
C504 C 0.5010(6) 0.4362(4) 0.2923(6) 0.084(2) Uani 0.853(4) 1 d D . P A 1
C505 C 0.3964(6) 0.4491(4) 0.2133(6) 0.075(2) Uani 0.853(4) 1 d D . P A 1
C506 C 0.3022(6) 0.3448(5) 0.0502(5) 0.0734(19) Uani 0.853(4) 1 d D . P A 1
C507 C 0.5105(5) 0.2568(5) 0.0983(5) 0.0675(17) Uani 0.853(4) 1 d D . P A 1
C508 C 0.6316(4) 0.3052(5) 0.3010(5) 0.0702(17) Uani 0.853(4) 1 d D . P A 1
C509 C 0.4964(6) 0.4286(4) 0.3824(5) 0.083(2) Uani 0.853(4) 1 d D . P A 1
C510 C 0.2944(6) 0.4529(4) 0.2262(5) 0.081(2) Uani 0.853(4) 1 d D . P A 1
C511 C 0.1952(5) 0.3488(4) 0.0650(4) 0.0653(17) Uani 0.853(4) 1 d D . P A 1
C512 C 0.3067(5) 0.2465(5) -0.0021(4) 0.0666(17) Uani 0.853(4) 1 d D . P A 1
C513 C 0.4096(5) 0.2039(5) 0.0214(4) 0.0674(17) Uani 0.853(4) 1 d D . P A 1
C514 C 0.5765(5) 0.1836(5) 0.1503(5) 0.0704(17) Uani 0.853(4) 1 d D . P A 1
C515 C 0.6349(4) 0.2100(5) 0.2491(5) 0.0742(18) Uani 0.853(4) 1 d D . P A 1
C516 C 0.6299(4) 0.2962(5) 0.3958(5) 0.0749(19) Uani 0.853(4) 1 d D . P A 1
C517 C 0.5638(5) 0.3566(5) 0.4336(4) 0.0759(19) Uani 0.853(4) 1 d D . P A 1
C518 C 0.3890(6) 0.4317(4) 0.3946(5) 0.0752(18) Uani 0.853(4) 1 d D . P A 1
C519 C 0.2904(6) 0.4418(4) 0.3192(5) 0.0781(19) Uani 0.853(4) 1 d D . P A 1
C520 C 0.1930(5) 0.4015(4) 0.1519(5) 0.0747(19) Uani 0.853(4) 1 d D . P A 1
C521 C 0.1343(5) 0.2536(5) 0.0200(4) 0.0718(18) Uani 0.853(4) 1 d D . P A 1
C522 C 0.2039(5) 0.1904(5) -0.0206(4) 0.0715(18) Uani 0.853(4) 1 d D . P A 1
C523 C 0.4129(6) 0.1016(5) 0.0278(4) 0.0715(17) Uani 0.853(4) 1 d D . P A 1
C524 C 0.5155(5) 0.0875(5) 0.1067(5) 0.0745(18) Uani 0.853(4) 1 d D . P A 1
C525 C 0.6339(5) 0.1360(6) 0.3100(5) 0.0786(19) Uani 0.853(4) 1 d D . P A 1
C526 C 0.6315(4) 0.1934(6) 0.4002(5) 0.082(2) Uani 0.853(4) 1 d D . P A 1
C527 C 0.4993(5) 0.3152(5) 0.4815(4) 0.0746(18) Uani 0.853(4) 1 d D . P A 1
C528 C 0.3917(5) 0.3599(4) 0.4577(4) 0.0709(18) Uani 0.853(4) 1 d D . P A 1
C529 C 0.1890(6) 0.3862(4) 0.3026(5) 0.079(2) Uani 0.853(4) 1 d D . P A 1
C530 C 0.1260(5) 0.3600(5) 0.1967(5) 0.0738(18) Uani 0.853(4) 1 d D . P A 1
C531 C 0.0685(4) 0.2702(5) 0.1542(5) 0.0721(18) Uani 0.853(4) 1 d D . P A 1
C532 C 0.0706(4) 0.2125(5) 0.0644(5) 0.0773(19) Uani 0.853(4) 1 d D . P A 1
C533 C 0.2064(5) 0.0917(5) -0.0149(4) 0.0696(17) Uani 0.853(4) 1 d D . P A 1
C534 C 0.3128(6) 0.0460(4) 0.0085(4) 0.0687(17) Uani 0.853(4) 1 d D . P A 1
C535 C 0.5147(6) 0.0203(5) 0.1632(5) 0.080(2) Uani 0.853(4) 1 d D . P A 1
C536 C 0.5757(6) 0.0449(5) 0.2682(6) 0.087(2) Uani 0.853(4) 1 d D . P A 1
C537 C 0.5702(5) 0.1528(5) 0.4455(4) 0.0778(19) Uani 0.853(4) 1 d D . P A 1
C538 C 0.5003(5) 0.2155(5) 0.4868(4) 0.0725(18) Uani 0.853(4) 1 d D . P A 1
C539 C 0.2912(5) 0.3064(5) 0.4390(4) 0.0700(17) Uani 0.853(4) 1 d D . P A 1
C540 C 0.1878(5) 0.3202(5) 0.3592(4) 0.0667(16) Uani 0.853(4) 1 d D . P A 1
C541 C 0.1266(5) 0.2225(5) 0.3153(5) 0.0673(17) Uani 0.853(4) 1 d D . P A 1
C542 C 0.0685(4) 0.1982(5) 0.2168(5) 0.0718(18) Uani 0.853(4) 1 d D . P A 1
C543 C 0.0750(4) 0.1107(5) 0.0707(5) 0.0734(19) Uani 0.853(4) 1 d D . P A 1
C544 C 0.1402(5) 0.0505(5) 0.0305(4) 0.079(2) Uani 0.853(4) 1 d D . P A 1
C545 C 0.3124(6) -0.0247(4) 0.0698(5) 0.082(2) Uani 0.853(4) 1 d D . P A 1
C546 C 0.4101(7) -0.0368(4) 0.1438(6) 0.087(2) Uani 0.853(4) 1 d D . P A 1
C547 C 0.5118(6) 0.0050(5) 0.3153(5) 0.081(2) Uani 0.853(4) 1 d D . P A 1
C548 C 0.5083(5) 0.0570(5) 0.4021(5) 0.0704(18) Uani 0.853(4) 1 d D . P A 1
C549 C 0.3959(5) 0.1583(5) 0.4683(4) 0.0657(16) Uani 0.853(4) 1 d D . P A 1
C550 C 0.2928(5) 0.2031(5) 0.4441(4) 0.0659(16) Uani 0.853(4) 1 d D . P A 1
C551 C 0.1927(5) 0.1506(5) 0.3690(4) 0.0639(16) Uani 0.853(4) 1 d D . P A 1
C552 C 0.0715(4) 0.1020(5) 0.1647(5) 0.0686(17) Uani 0.853(4) 1 d D . P A 1
C553 C 0.2051(6) -0.0211(4) 0.0827(5) 0.085(2) Uani 0.853(4) 1 d D . P A 1
C554 C 0.4084(7) -0.0465(4) 0.2384(6) 0.091(2) Uani 0.853(4) 1 d D . P A 1
C555 C 0.4011(6) 0.0598(5) 0.4160(5) 0.0749(19) Uani 0.853(4) 1 d D . P A 1
C556 C 0.1963(5) 0.0575(4) 0.3176(5) 0.0718(18) Uani 0.853(4) 1 d D . P A 1
C557 C 0.1344(5) 0.0313(4) 0.2120(5) 0.0665(17) Uani 0.853(4) 1 d D . P A 1
C558 C 0.2022(6) -0.0304(4) 0.1721(6) 0.085(2) Uani 0.853(4) 1 d D . P A 1
C559 C 0.3072(6) -0.0430(4) 0.2539(6) 0.081(2) Uani 0.853(4) 1 d D . P A 1
C560 C 0.3047(6) 0.0120(4) 0.3431(5) 0.0743(19) Uani 0.853(4) 1 d D . P A 1
C601 C 0.1104(6) 0.2174(7) 0.2971(6) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C602 C 0.0585(6) 0.1760(7) 0.1918(6) 0.0660(17) Uani 0.147(4) 1 d D U P A 2
C603 C 0.0595(6) 0.2519(6) 0.1368(6) 0.0660(17) Uani 0.147(4) 1 d D U P A 2
C604 C 0.1115(7) 0.3409(7) 0.2065(7) 0.0660(17) Uani 0.147(4) 1 d D U P A 2
C605 C 0.1415(6) 0.3210(6) 0.3038(6) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C606 C 0.1747(7) 0.1623(7) 0.3597(6) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C607 C 0.0754(6) 0.0807(6) 0.1590(6) 0.0660(17) Uani 0.147(4) 1 d D U P A 2
C608 C 0.0809(6) 0.2271(6) 0.0533(6) 0.0660(17) Uani 0.147(4) 1 d D U P A 2
C609 C 0.1847(7) 0.4065(6) 0.1916(7) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C610 C 0.2405(7) 0.3650(6) 0.3798(6) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C611 C 0.2795(7) 0.2095(6) 0.4393(5) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C612 C 0.1943(7) 0.0613(6) 0.3251(6) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C613 C 0.1445(6) 0.0213(6) 0.2264(6) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C614 C 0.0983(6) 0.0553(6) 0.0707(5) 0.0661(17) Uani 0.147(4) 1 d D U P A 2
C615 C 0.0998(6) 0.1286(6) 0.0207(5) 0.0661(17) Uani 0.147(4) 1 d D U P A 2
C616 C 0.1558(7) 0.2946(6) 0.0348(6) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C617 C 0.2051(7) 0.3808(6) 0.1028(6) 0.0658(17) Uani 0.147(4) 1 d D U P A 2
C618 C 0.2887(7) 0.4513(5) 0.2715(6) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C619 C 0.3175(8) 0.4306(5) 0.3626(6) 0.0660(17) Uani 0.147(4) 1 d D U P A 2
C620 C 0.3110(7) 0.3086(6) 0.4478(5) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C621 C 0.3615(7) 0.1364(6) 0.4540(5) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C622 C 0.3087(7) 0.0452(6) 0.3827(6) 0.0658(17) Uani 0.147(4) 1 d D U P A 2
C623 C 0.2095(7) -0.0370(5) 0.1811(6) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C624 C 0.1819(7) -0.0173(5) 0.0847(6) 0.0660(17) Uani 0.147(4) 1 d D U P A 2
C625 C 0.1902(7) 0.1305(7) -0.0190(5) 0.0660(17) Uani 0.147(4) 1 d D U P A 2
C626 C 0.2213(7) 0.2351(7) -0.0091(5) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C627 C 0.3233(7) 0.4125(6) 0.1263(6) 0.0658(17) Uani 0.147(4) 1 d D U P A 2
C628 C 0.3758(7) 0.4551(5) 0.2295(6) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C629 C 0.4318(7) 0.4157(6) 0.4189(6) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C630 C 0.4293(7) 0.3386(6) 0.4736(5) 0.0660(17) Uani 0.147(4) 1 d D U P A 2
C631 C 0.5066(7) 0.2696(6) 0.4874(5) 0.0660(17) Uani 0.147(4) 1 d D U P A 2
C632 C 0.4763(7) 0.1652(7) 0.4775(5) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C633 C 0.3717(7) -0.0112(6) 0.3396(6) 0.0658(17) Uani 0.147(4) 1 d D U P A 2
C634 C 0.3206(7) -0.0543(5) 0.2369(6) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C635 C 0.2647(7) -0.0147(6) 0.0483(6) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C636 C 0.2694(8) 0.0614(7) -0.0053(5) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C637 C 0.3343(8) 0.2642(7) 0.0127(5) 0.0658(17) Uani 0.147(4) 1 d D U P A 2
C638 C 0.3880(7) 0.3557(6) 0.0839(6) 0.0658(17) Uani 0.147(4) 1 d D U P A 2
C639 C 0.4865(7) 0.4397(5) 0.2864(6) 0.0658(17) Uani 0.147(4) 1 d D U P A 2
C640 C 0.5143(6) 0.4194(5) 0.3833(5) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C641 C 0.5988(6) 0.3456(6) 0.3969(5) 0.0660(17) Uani 0.147(4) 1 d D U P A 2
C642 C 0.5960(6) 0.2737(6) 0.4475(5) 0.0661(17) Uani 0.147(4) 1 d D U P A 2
C643 C 0.5399(7) 0.1068(6) 0.4316(5) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C644 C 0.4896(7) 0.0192(6) 0.3648(6) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C645 C 0.4087(7) -0.0502(5) 0.1980(6) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C646 C 0.3808(8) -0.0316(5) 0.1070(6) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C647 C 0.3856(8) 0.0932(6) 0.0184(5) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C648 C 0.4186(7) 0.1922(7) 0.0276(5) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C649 C 0.5046(7) 0.3395(6) 0.1423(6) 0.0658(17) Uani 0.147(4) 1 d D U P A 2
C650 C 0.5528(6) 0.3804(6) 0.2422(6) 0.0658(17) Uani 0.147(4) 1 d D U P A 2
C651 C 0.6221(6) 0.3224(6) 0.3087(6) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C652 C 0.6157(6) 0.1745(6) 0.4148(6) 0.0660(17) Uani 0.147(4) 1 d D U P A 2
C653 C 0.5127(7) -0.0046(6) 0.2780(7) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C654 C 0.4561(8) 0.0355(6) 0.0883(6) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C655 C 0.5237(7) 0.2381(7) 0.1070(6) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C656 C 0.6399(6) 0.2255(7) 0.2768(6) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C657 C 0.6365(6) 0.1481(6) 0.3305(6) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C658 C 0.5850(7) 0.0590(6) 0.2612(7) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C659 C 0.5564(7) 0.0811(6) 0.1632(6) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C660 C 0.5884(7) 0.1835(6) 0.1724(6) 0.0659(17) Uani 0.147(4) 1 d D U P A 2
C201 C 0.9117(3) 0.1160(3) 0.4186(3) 0.0530(11) Uani 1 1 d . . . . .
C206 C 0.8958(4) 0.0743(4) 0.3239(4) 0.0628(13) Uani 1 1 d . . . . .
H206 H 0.9182 0.1110 0.2862 0.075 Uiso 1 1 calc R U . . .
C207 C 0.9621(4) 0.2145(5) 0.4589(4) 0.0719(15) Uani 1 1 d . . . . .
C205 C 0.8469(4) -0.0216(4) 0.2839(4) 0.0718(14) Uani 1 1 d . . . . .
H205 H 0.8372 -0.0504 0.2196 0.086 Uiso 1 1 calc R U . . .
N2 N 1.0043(4) 0.2926(4) 0.4906(4) 0.0973(16) Uani 1 1 d . . . . .
C203 C 0.8281(4) -0.0325(5) 0.4321(5) 0.0796(17) Uani 1 1 d . . . . .
H203 H 0.8048 -0.0696 0.4692 0.095 Uiso 1 1 calc R U . . .
C202 C 0.8767(4) 0.0624(4) 0.4732(4) 0.0672(14) Uani 1 1 d . . . . .
H202 H 0.8860 0.0904 0.5376 0.081 Uiso 1 1 calc R U . . .
C204 C 0.8130(4) -0.0739(4) 0.3382(5) 0.0810(16) Uani 1 1 d . . . . .
H204 H 0.7791 -0.1388 0.3112 0.097 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
P1 C107 1.773(4) . ?
P1 C119 1.780(4) . ?
P1 C101 1.793(4) . ?
P1 C113 1.794(4) . ?
C101 C102 1.377(5) . ?
C101 C106 1.393(5) . ?
C113 C114 1.373(5) . ?
C113 C118 1.391(5) . ?
C103 C104 1.368(6) . ?
C103 C102 1.389(5) . ?
C103 H103 0.9400 . ?
C107 C108 1.378(5) . ?
C107 C112 1.385(5) . ?
C112 C111 1.377(5) . ?
C112 H112 0.9400 . ?
C114 C115 1.392(6) . ?
C114 H114 0.9400 . ?
C108 C109 1.378(5) . ?
C108 H108 0.9400 . ?
C102 H102 0.9400 . ?
C104 C105 1.367(6) . ?
C104 H104 0.9400 . ?
C115 C116 1.380(6) . ?
C115 H115 0.9400 . ?
C116 C117 1.356(6) . ?
C116 H116 0.9400 . ?
C109 C110 1.371(5) . ?
C109 H109 0.9400 . ?
C111 C110 1.358(5) . ?
C111 H111 0.9400 . ?
C117 C118 1.371(6) . ?
C117 H117 0.9400 . ?
C106 C105 1.373(6) . ?
C106 H106 0.9400 . ?
C118 H118 0.9400 . ?
C110 H110 0.9400 . ?
C105 H105 0.9400 . ?
C119 H11A 0.9700 . ?
C119 H11B 0.9700 . ?
C119 H11C 0.9700 . ?
C501 C506 1.341(8) . ?
C501 C505 1.454(9) . ?
C501 C502 1.467(8) . ?
C502 C507 1.367(8) . ?
C502 C503 1.445(8) . ?
C503 C508 1.372(8) . ?
C503 C504 1.431(8) . ?
C504 C509 1.401(9) . ?
C504 C505 1.443(8) . ?
C505 C510 1.383(8) . ?
C506 C512 1.454(8) . ?
C506 C511 1.461(8) . ?
C507 C513 1.442(7) . ?
C507 C514 1.452(8) . ?
C508 C515 1.412(8) . ?
C508 C516 1.463(8) . ?
C509 C517 1.442(9) . ?
C509 C518 1.447(8) . ?
C510 C520 1.425(8) . ?
C510 C519 1.455(9) . ?
C511 C520 1.390(8) . ?
C511 C521 1.435(8) . ?
C512 C513 1.380(7) . ?
C512 C522 1.423(7) . ?
C513 C523 1.427(8) . ?
C514 C515 1.364(8) . ?
C514 C524 1.443(8) . ?
C515 C525 1.488(8) . ?
C516 C517 1.388(8) . ?
C516 C526 1.427(8) . ?
C517 C527 1.454(8) . ?
C518 C519 1.359(8) . ?
C518 C528 1.477(8) . ?
C519 C529 1.412(8) . ?
C520 C530 1.442(8) . ?
C521 C532 1.403(8) . ?
C521 C522 1.466(8) . ?
C522 C533 1.374(7) . ?
C523 C534 1.387(8) . ?
C523 C524 1.432(8) . ?
C524 C535 1.364(8) . ?
C525 C536 1.370(8) . ?
C525 C526 1.458(9) . ?
C526 C537 1.388(8) . ?
C527 C538 1.388(8) . ?
C527 C528 1.445(8) . ?
C528 C539 1.379(7) . ?
C529 C540 1.353(8) . ?
C529 C530 1.460(8) . ?
C530 C531 1.353(8) . ?
C531 C532 1.453(8) . ?
C531 C542 1.482(8) . ?
C532 C543 1.420(8) . ?
C533 C534 1.439(7) . ?
C533 C544 1.440(8) . ?
C534 C545 1.455(8) . ?
C535 C536 1.444(9) . ?
C535 C546 1.446(9) . ?
C536 C547 1.429(8) . ?
C537 C548 1.443(8) . ?
C537 C538 1.470(8) . ?
C538 C549 1.448(7) . ?
C539 C550 1.437(8) . ?
C539 C540 1.443(7) . ?
C540 C541 1.463(8) . ?
C541 C542 1.357(8) . ?
C541 C551 1.452(8) . ?
C542 C552 1.424(8) . ?
C543 C544 1.397(8) . ?
C543 C552 1.459(8) . ?
C544 C553 1.431(9) . ?
C545 C546 1.350(8) . ?
C545 C553 1.451(8) . ?
C546 C554 1.463(9) . ?
C547 C548 1.392(8) . ?
C547 C554 1.455(9) . ?
C548 C555 1.457(8) . ?
C549 C550 1.397(7) . ?
C549 C555 1.459(8) . ?
C550 C551 1.424(7) . ?
C551 C556 1.385(8) . ?
C552 C557 1.381(8) . ?
C553 C558 1.389(9) . ?
C554 C559 1.393(8) . ?
C555 C560 1.362(8) . ?
C556 C557 1.455(8) . ?
C556 C560 1.458(8) . ?
C557 C558 1.430(8) . ?
C558 C559 1.466(9) . ?
C559 C560 1.433(8) . ?
C601 C606 1.341(8) . ?
C601 C605 1.454(9) . ?
C601 C602 1.467(8) . ?
C602 C607 1.367(8) . ?
C602 C603 1.444(8) . ?
C603 C608 1.372(8) . ?
C603 C604 1.431(8) . ?
C604 C609 1.401(9) . ?
C604 C605 1.443(8) . ?
C605 C610 1.383(8) . ?
C606 C612 1.453(8) . ?
C606 C611 1.461(8) . ?
C607 C613 1.442(8) . ?
C607 C614 1.452(8) . ?
C608 C615 1.412(8) . ?
C608 C616 1.463(8) . ?
C609 C617 1.442(9) . ?
C609 C618 1.447(8) . ?
C610 C620 1.425(8) . ?
C610 C619 1.455(9) . ?
C611 C620 1.390(8) . ?
C611 C621 1.435(8) . ?
C612 C613 1.380(7) . ?
C612 C622 1.423(7) . ?
C613 C623 1.427(8) . ?
C614 C615 1.365(8) . ?
C614 C624 1.443(8) . ?
C615 C625 1.488(8) . ?
C616 C617 1.388(8) . ?
C616 C626 1.427(8) . ?
C617 C627 1.454(8) . ?
C618 C619 1.359(8) . ?
C618 C628 1.477(8) . ?
C619 C629 1.412(8) . ?
C620 C630 1.442(8) . ?
C621 C632 1.403(8) . ?
C621 C622 1.466(8) . ?
C622 C633 1.374(7) . ?
C623 C634 1.387(8) . ?
C623 C624 1.432(8) . ?
C624 C635 1.364(8) . ?
C625 C636 1.370(8) . ?
C625 C626 1.458(9) . ?
C626 C637 1.388(8) . ?
C627 C638 1.388(8) . ?
C627 C628 1.445(8) . ?
C628 C639 1.379(7) . ?
C629 C640 1.353(8) . ?
C629 C630 1.460(8) . ?
C630 C631 1.353(8) . ?
C631 C632 1.453(8) . ?
C631 C642 1.482(8) . ?
C632 C643 1.420(8) . ?
C633 C634 1.439(8) . ?
C633 C644 1.440(8) . ?
C634 C645 1.455(8) . ?
C635 C636 1.444(9) . ?
C635 C646 1.446(9) . ?
C636 C647 1.429(8) . ?
C637 C648 1.443(8) . ?
C637 C638 1.470(8) . ?
C638 C649 1.448(7) . ?
C639 C650 1.437(8) . ?
C639 C640 1.443(7) . ?
C640 C641 1.463(8) . ?
C641 C642 1.357(8) . ?
C641 C651 1.452(8) . ?
C642 C652 1.424(8) . ?
C643 C644 1.397(8) . ?
C643 C652 1.459(8) . ?
C644 C653 1.431(9) . ?
C645 C646 1.350(8) . ?
C645 C653 1.451(8) . ?
C646 C654 1.463(9) . ?
C647 C648 1.392(8) . ?
C647 C654 1.455(9) . ?
C648 C655 1.457(8) . ?
C649 C650 1.397(8) . ?
C649 C655 1.459(8) . ?
C650 C651 1.424(7) . ?
C651 C656 1.385(8) . ?
C652 C657 1.381(8) . ?
C653 C658 1.389(9) . ?
C654 C659 1.393(8) . ?
C655 C660 1.362(8) . ?
C656 C657 1.455(8) . ?
C656 C660 1.458(8) . ?
C657 C658 1.430(8) . ?
C658 C659 1.466(9) . ?
C659 C660 1.433(9) . ?
C201 C206 1.376(6) . ?
C201 C202 1.382(6) . ?
C201 C207 1.424(7) . ?
C206 C205 1.386(6) . ?
C206 H206 0.9400 . ?
C207 N2 1.136(6) . ?
C205 C204 1.359(6) . ?
C205 H205 0.9400 . ?
C203 C204 1.367(7) . ?
C203 C202 1.375(6) . ?
C203 H203 0.9400 . ?
C202 H202 0.9400 . ?
C204 H204 0.9400 . ?

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
C107 P1 C119 109.11(19) . . ?
C107 P1 C101 109.99(18) . . ?
C119 P1 C101 109.5(2) . . ?
C107 P1 C113 108.9(2) . . ?
C119 P1 C113 110.3(2) . . ?
C101 P1 C113 109.03(18) . . ?
C102 C101 C106 119.0(4) . . ?
C102 C101 P1 120.9(3) . . ?
C106 C101 P1 120.1(3) . . ?
C114 C113 C118 118.7(4) . . ?
C114 C113 P1 121.5(3) . . ?
C118 C113 P1 119.7(4) . . ?
C104 C103 C102 119.6(4) . . ?
C104 C103 H103 120.2 . . ?
C102 C103 H103 120.2 . . ?
C108 C107 C112 118.4(3) . . ?
C108 C107 P1 121.5(3) . . ?
C112 C107 P1 120.1(3) . . ?
C111 C112 C107 121.0(4) . . ?
C111 C112 H112 119.5 . . ?
C107 C112 H112 119.5 . . ?
C113 C114 C115 121.0(4) . . ?
C113 C114 H114 119.5 . . ?
C115 C114 H114 119.5 . . ?
C107 C108 C109 120.5(4) . . ?
C107 C108 H108 119.7 . . ?
C109 C108 H108 119.7 . . ?
C101 C102 C103 120.3(4) . . ?
C101 C102 H102 119.8 . . ?
C103 C102 H102 119.8 . . ?
C105 C104 C103 120.7(4) . . ?
C105 C104 H104 119.6 . . ?
C103 C104 H104 119.6 . . ?
C116 C115 C114 119.1(5) . . ?
C116 C115 H115 120.5 . . ?
C114 C115 H115 120.5 . . ?
C117 C116 C115 120.1(5) . . ?
C117 C116 H116 119.9 . . ?
C115 C116 H116 119.9 . . ?
C110 C109 C108 119.9(4) . . ?
C110 C109 H109 120.1 . . ?
C108 C109 H109 120.1 . . ?
C110 C111 C112 119.7(4) . . ?
C110 C111 H111 120.2 . . ?
C112 C111 H111 120.2 . . ?
C116 C117 C118 121.1(5) . . ?
C116 C117 H117 119.5 . . ?
C118 C117 H117 119.5 . . ?
C105 C106 C101 120.2(4) . . ?
C105 C106 H106 119.9 . . ?
C101 C106 H106 119.9 . . ?
C117 C118 C113 120.1(5) . . ?
C117 C118 H118 119.9 . . ?
C113 C118 H118 119.9 . . ?
C111 C110 C109 120.6(4) . . ?
C111 C110 H110 119.7 . . ?
C109 C110 H110 119.7 . . ?
C104 C105 C106 120.1(4) . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
P1 C119 H11A 109.5 . . ?
P1 C119 H11B 109.5 . . ?
H11A C119 H11B 109.5 . . ?
P1 C119 H11C 109.5 . . ?
H11A C119 H11C 109.5 . . ?
H11B C119 H11C 109.5 . . ?
C506 C501 C505 123.0(6) . . ?
C506 C501 C502 120.1(6) . . ?
C505 C501 C502 105.2(6) . . ?
C507 C502 C503 120.1(6) . . ?
C507 C502 C501 119.1(6) . . ?
C503 C502 C501 109.8(6) . . ?
C508 C503 C504 121.1(6) . . ?
C508 C503 C502 119.0(6) . . ?
C504 C503 C502 107.1(6) . . ?
C509 C504 C503 121.4(7) . . ?
C509 C504 C505 118.2(6) . . ?
C503 C504 C505 108.8(6) . . ?
C510 C505 C504 120.7(7) . . ?
C510 C505 C501 118.3(6) . . ?
C504 C505 C501 109.2(6) . . ?
C501 C506 C512 121.0(6) . . ?
C501 C506 C511 118.2(6) . . ?
C512 C506 C511 108.9(5) . . ?
C502 C507 C513 120.8(6) . . ?
C502 C507 C514 120.5(6) . . ?
C513 C507 C514 106.6(6) . . ?
C503 C508 C515 120.5(6) . . ?
C503 C508 C516 118.9(6) . . ?
C515 C508 C516 109.0(6) . . ?
C504 C509 C517 117.1(6) . . ?
C504 C509 C518 120.6(7) . . ?
C517 C509 C518 109.8(6) . . ?
C505 C510 C520 120.2(6) . . ?
C505 C510 C519 120.5(6) . . ?
C520 C510 C519 106.3(6) . . ?
C520 C511 C521 121.6(6) . . ?
C520 C511 C506 120.1(6) . . ?
C521 C511 C506 106.6(6) . . ?
C513 C512 C522 121.4(6) . . ?
C513 C512 C506 119.3(6) . . ?
C522 C512 C506 107.5(6) . . ?
C512 C513 C523 119.2(5) . . ?
C512 C513 C507 119.6(6) . . ?
C523 C513 C507 108.3(5) . . ?
C515 C514 C524 121.0(6) . . ?
C515 C514 C507 118.2(6) . . ?
C524 C514 C507 108.9(6) . . ?
C514 C515 C508 121.8(6) . . ?
C514 C515 C525 117.6(6) . . ?
C508 C515 C525 108.6(6) . . ?
C517 C516 C526 120.7(6) . . ?
C517 C516 C508 119.3(6) . . ?
C526 C516 C508 107.1(6) . . ?
C516 C517 C509 122.1(6) . . ?
C516 C517 C527 119.4(6) . . ?
C509 C517 C527 107.3(6) . . ?
C519 C518 C509 120.9(7) . . ?
C519 C518 C528 120.2(6) . . ?
C509 C518 C528 106.4(6) . . ?
C518 C519 C529 120.2(7) . . ?
C518 C519 C510 119.1(7) . . ?
C529 C519 C510 109.9(6) . . ?
C511 C520 C510 120.2(6) . . ?
C511 C520 C530 119.0(6) . . ?
C510 C520 C530 109.5(6) . . ?
C532 C521 C511 119.4(6) . . ?
C532 C521 C522 119.4(6) . . ?
C511 C521 C522 108.6(5) . . ?
C533 C522 C512 119.7(6) . . ?
C533 C522 C521 120.0(6) . . ?
C512 C522 C521 108.3(6) . . ?
C534 C523 C513 119.8(6) . . ?
C534 C523 C524 119.7(6) . . ?
C513 C523 C524 109.4(6) . . ?
C535 C524 C523 120.2(6) . . ?
C535 C524 C514 121.0(6) . . ?
C523 C524 C514 106.8(6) . . ?
C536 C525 C526 122.0(7) . . ?
C536 C525 C515 121.1(6) . . ?
C526 C525 C515 105.3(6) . . ?
C537 C526 C516 120.6(6) . . ?
C537 C526 C525 118.4(7) . . ?
C516 C526 C525 110.0(6) . . ?
C538 C527 C528 118.2(6) . . ?
C538 C527 C517 120.6(6) . . ?
C528 C527 C517 108.5(6) . . ?
C539 C528 C527 122.1(6) . . ?
C539 C528 C518 117.9(6) . . ?
C527 C528 C518 108.0(6) . . ?
C540 C529 C519 121.3(6) . . ?
C540 C529 C530 119.4(6) . . ?
C519 C529 C530 107.3(6) . . ?
C531 C530 C520 119.3(6) . . ?
C531 C530 C529 121.1(6) . . ?
C520 C530 C529 107.1(6) . . ?
C530 C531 C532 123.0(6) . . ?
C530 C531 C542 119.1(6) . . ?
C532 C531 C542 106.2(6) . . ?
C521 C532 C543 120.0(6) . . ?
C521 C532 C531 117.6(6) . . ?
C543 C532 C531 109.8(6) . . ?
C522 C533 C534 119.6(6) . . ?
C522 C533 C544 120.0(6) . . ?
C534 C533 C544 108.9(6) . . ?
C523 C534 C533 120.3(6) . . ?
C523 C534 C545 119.8(6) . . ?
C533 C534 C545 107.1(6) . . ?
C524 C535 C536 120.0(7) . . ?
C524 C535 C546 120.1(7) . . ?
C536 C535 C546 107.6(6) . . ?
C525 C536 C547 118.7(7) . . ?
C525 C536 C535 119.4(6) . . ?
C547 C536 C535 109.8(7) . . ?
C526 C537 C548 120.1(6) . . ?
C526 C537 C538 119.7(6) . . ?
C548 C537 C538 107.5(6) . . ?
C527 C538 C549 120.5(6) . . ?
C527 C538 C537 119.0(6) . . ?
C549 C538 C537 108.6(6) . . ?
C528 C539 C550 119.4(6) . . ?
C528 C539 C540 120.3(6) . . ?
C550 C539 C540 108.2(5) . . ?
C529 C540 C539 120.0(6) . . ?
C529 C540 C541 120.8(6) . . ?
C539 C540 C541 106.7(6) . . ?
C542 C541 C551 120.4(6) . . ?
C542 C541 C540 119.7(6) . . ?
C551 C541 C540 108.4(5) . . ?
C541 C542 C552 120.6(6) . . ?
C541 C542 C531 119.9(6) . . ?
C552 C542 C531 107.7(6) . . ?
C544 C543 C532 120.3(6) . . ?
C544 C543 C552 121.4(6) . . ?
C532 C543 C552 107.3(6) . . ?
C543 C544 C553 119.4(6) . . ?
C543 C544 C533 120.3(7) . . ?
C553 C544 C533 107.9(6) . . ?
C546 C545 C553 120.9(7) . . ?
C546 C545 C534 119.5(7) . . ?
C553 C545 C534 107.7(6) . . ?
C545 C546 C535 120.7(7) . . ?
C545 C546 C554 119.8(7) . . ?
C535 C546 C554 107.3(6) . . ?
C548 C547 C536 121.1(7) . . ?
C548 C547 C554 120.0(7) . . ?
C536 C547 C554 107.0(6) . . ?
C547 C548 C537 119.7(6) . . ?
C547 C548 C555 120.1(6) . . ?
C537 C548 C555 108.2(6) . . ?
C550 C549 C538 120.1(6) . . ?
C550 C549 C555 120.3(5) . . ?
C538 C549 C555 107.3(6) . . ?
C549 C550 C551 119.1(6) . . ?
C549 C550 C539 119.6(5) . . ?
C551 C550 C539 109.5(5) . . ?
C556 C551 C550 121.5(6) . . ?
C556 C551 C541 118.6(6) . . ?
C550 C551 C541 107.1(5) . . ?
C557 C552 C542 121.4(6) . . ?
C557 C552 C543 117.3(6) . . ?
C542 C552 C543 109.0(5) . . ?
C558 C553 C544 119.9(7) . . ?
C558 C553 C545 119.9(7) . . ?
C544 C553 C545 108.3(6) . . ?
C559 C554 C547 118.7(7) . . ?
C559 C554 C546 121.1(7) . . ?
C547 C554 C546 108.3(6) . . ?
C560 C555 C548 119.4(6) . . ?
C560 C555 C549 119.4(6) . . ?
C548 C555 C549 108.4(5) . . ?
C551 C556 C557 121.2(6) . . ?
C551 C556 C560 118.9(6) . . ?
C557 C556 C560 108.2(6) . . ?
C552 C557 C558 122.0(6) . . ?
C552 C557 C556 117.8(6) . . ?
C558 C557 C556 108.2(6) . . ?
C553 C558 C557 120.1(7) . . ?
C553 C558 C559 120.3(7) . . ?
C557 C558 C559 107.5(6) . . ?
C554 C559 C560 120.6(7) . . ?
C554 C559 C558 118.0(7) . . ?
C560 C559 C558 108.9(6) . . ?
C555 C560 C559 121.2(7) . . ?
C555 C560 C556 120.8(6) . . ?
C559 C560 C556 107.1(6) . . ?
C606 C601 C605 123.0(6) . . ?
C606 C601 C602 120.1(6) . . ?
C605 C601 C602 105.2(6) . . ?
C607 C602 C603 120.1(6) . . ?
C607 C602 C601 119.1(6) . . ?
C603 C602 C601 109.8(6) . . ?
C608 C603 C604 121.1(7) . . ?
C608 C603 C602 119.0(6) . . ?
C604 C603 C602 107.1(6) . . ?
C609 C604 C603 121.4(7) . . ?
C609 C604 C605 118.2(7) . . ?
C603 C604 C605 108.8(7) . . ?
C610 C605 C604 120.7(7) . . ?
C610 C605 C601 118.3(6) . . ?
C604 C605 C601 109.2(6) . . ?
C601 C606 C612 121.0(6) . . ?
C601 C606 C611 118.2(6) . . ?
C612 C606 C611 108.9(5) . . ?
C602 C607 C613 120.8(6) . . ?
C602 C607 C614 120.5(6) . . ?
C613 C607 C614 106.6(6) . . ?
C603 C608 C615 120.5(6) . . ?
C603 C608 C616 118.9(6) . . ?
C615 C608 C616 109.0(6) . . ?
C604 C609 C617 117.1(7) . . ?
C604 C609 C618 120.6(7) . . ?
C617 C609 C618 109.8(6) . . ?
C605 C610 C620 120.2(6) . . ?
C605 C610 C619 120.5(7) . . ?
C620 C610 C619 106.3(6) . . ?
C620 C611 C621 121.6(6) . . ?
C620 C611 C606 120.1(6) . . ?
C621 C611 C606 106.6(6) . . ?
C613 C612 C622 121.4(6) . . ?
C613 C612 C606 119.3(6) . . ?
C622 C612 C606 107.5(6) . . ?
C612 C613 C623 119.2(6) . . ?
C612 C613 C607 119.6(6) . . ?
C623 C613 C607 108.3(5) . . ?
C615 C614 C624 121.0(6) . . ?
C615 C614 C607 118.2(6) . . ?
C624 C614 C607 108.9(6) . . ?
C614 C615 C608 121.7(6) . . ?
C614 C615 C625 117.6(6) . . ?
C608 C615 C625 108.6(6) . . ?
C617 C616 C626 120.7(6) . . ?
C617 C616 C608 119.3(6) . . ?
C626 C616 C608 107.1(6) . . ?
C616 C617 C609 122.1(6) . . ?
C616 C617 C627 119.4(6) . . ?
C609 C617 C627 107.3(6) . . ?
C619 C618 C609 120.9(7) . . ?
C619 C618 C628 120.2(6) . . ?
C609 C618 C628 106.4(6) . . ?
C618 C619 C629 120.2(7) . . ?
C618 C619 C610 119.1(7) . . ?
C629 C619 C610 109.9(6) . . ?
C611 C620 C610 120.2(6) . . ?
C611 C620 C630 119.1(6) . . ?
C610 C620 C630 109.5(6) . . ?
C632 C621 C611 119.4(6) . . ?
C632 C621 C622 119.4(6) . . ?
C611 C621 C622 108.6(6) . . ?
C633 C622 C612 119.7(6) . . ?
C633 C622 C621 120.0(6) . . ?
C612 C622 C621 108.3(6) . . ?
C634 C623 C613 119.7(6) . . ?
C634 C623 C624 119.7(6) . . ?
C613 C623 C624 109.4(6) . . ?
C635 C624 C623 120.2(6) . . ?
C635 C624 C614 121.0(6) . . ?
C623 C624 C614 106.8(6) . . ?
C636 C625 C626 122.0(7) . . ?
C636 C625 C615 121.1(6) . . ?
C626 C625 C615 105.3(6) . . ?
C637 C626 C616 120.6(7) . . ?
C637 C626 C625 118.4(7) . . ?
C616 C626 C625 110.0(6) . . ?
C638 C627 C628 118.2(6) . . ?
C638 C627 C617 120.6(6) . . ?
C628 C627 C617 108.5(6) . . ?
C639 C628 C627 122.1(6) . . ?
C639 C628 C618 118.0(6) . . ?
C627 C628 C618 108.0(6) . . ?
C640 C629 C619 121.3(7) . . ?
C640 C629 C630 119.4(6) . . ?
C619 C629 C630 107.3(6) . . ?
C631 C630 C620 119.3(6) . . ?
C631 C630 C629 121.1(6) . . ?
C620 C630 C629 107.1(6) . . ?
C630 C631 C632 123.0(6) . . ?
C630 C631 C642 119.1(6) . . ?
C632 C631 C642 106.2(6) . . ?
C621 C632 C643 120.0(6) . . ?
C621 C632 C631 117.6(6) . . ?
C643 C632 C631 109.8(6) . . ?
C622 C633 C634 119.6(6) . . ?
C622 C633 C644 120.0(6) . . ?
C634 C633 C644 108.9(6) . . ?
C623 C634 C633 120.3(6) . . ?
C623 C634 C645 119.8(6) . . ?
C633 C634 C645 107.1(6) . . ?
C624 C635 C636 120.0(7) . . ?
C624 C635 C646 120.1(7) . . ?
C636 C635 C646 107.6(6) . . ?
C625 C636 C647 118.7(7) . . ?
C625 C636 C635 119.4(7) . . ?
C647 C636 C635 109.8(7) . . ?
C626 C637 C648 120.1(6) . . ?
C626 C637 C638 119.7(6) . . ?
C648 C637 C638 107.5(6) . . ?
C627 C638 C649 120.5(6) . . ?
C627 C638 C637 119.0(6) . . ?
C649 C638 C637 108.6(6) . . ?
C628 C639 C650 119.4(6) . . ?
C628 C639 C640 120.2(6) . . ?
C650 C639 C640 108.2(5) . . ?
C629 C640 C639 120.0(6) . . ?
C629 C640 C641 120.7(6) . . ?
C639 C640 C641 106.7(6) . . ?
C642 C641 C651 120.4(6) . . ?
C642 C641 C640 119.7(6) . . ?
C651 C641 C640 108.4(5) . . ?
C641 C642 C652 120.6(6) . . ?
C641 C642 C631 119.9(6) . . ?
C652 C642 C631 107.7(6) . . ?
C644 C643 C632 120.3(6) . . ?
C644 C643 C652 121.4(6) . . ?
C632 C643 C652 107.3(6) . . ?
C643 C644 C653 119.4(6) . . ?
C643 C644 C633 120.3(7) . . ?
C653 C644 C633 107.9(6) . . ?
C646 C645 C653 120.9(7) . . ?
C646 C645 C634 119.5(7) . . ?
C653 C645 C634 107.8(6) . . ?
C645 C646 C635 120.7(7) . . ?
C645 C646 C654 119.8(8) . . ?
C635 C646 C654 107.3(6) . . ?
C648 C647 C636 121.1(7) . . ?
C648 C647 C654 120.0(7) . . ?
C636 C647 C654 107.0(6) . . ?
C647 C648 C637 119.7(6) . . ?
C647 C648 C655 120.1(6) . . ?
C637 C648 C655 108.2(6) . . ?
C650 C649 C638 120.1(6) . . ?
C650 C649 C655 120.3(6) . . ?
C638 C649 C655 107.2(6) . . ?
C649 C650 C651 119.1(6) . . ?
C649 C650 C639 119.6(5) . . ?
C651 C650 C639 109.5(5) . . ?
C656 C651 C650 121.5(6) . . ?
C656 C651 C641 118.6(6) . . ?
C650 C651 C641 107.1(5) . . ?
C657 C652 C642 121.4(6) . . ?
C657 C652 C643 117.3(6) . . ?
C642 C652 C643 109.0(5) . . ?
C658 C653 C644 119.9(7) . . ?
C658 C653 C645 119.9(7) . . ?
C644 C653 C645 108.3(6) . . ?
C659 C654 C647 118.7(7) . . ?
C659 C654 C646 121.1(7) . . ?
C647 C654 C646 108.3(6) . . ?
C660 C655 C648 119.4(6) . . ?
C660 C655 C649 119.4(6) . . ?
C648 C655 C649 108.4(5) . . ?
C651 C656 C657 121.2(6) . . ?
C651 C656 C660 118.9(6) . . ?
C657 C656 C660 108.2(6) . . ?
C652 C657 C658 122.0(6) . . ?
C652 C657 C656 117.8(6) . . ?
C658 C657 C656 108.2(6) . . ?
C653 C658 C657 120.1(7) . . ?
C653 C658 C659 120.3(7) . . ?
C657 C658 C659 107.5(6) . . ?
C654 C659 C660 120.6(7) . . ?
C654 C659 C658 118.0(7) . . ?
C660 C659 C658 108.9(6) . . ?
C655 C660 C659 121.2(7) . . ?
C655 C660 C656 120.9(6) . . ?
C659 C660 C656 107.1(6) . . ?
C206 C201 C202 119.7(5) . . ?
C206 C201 C207 119.8(5) . . ?
C202 C201 C207 120.5(5) . . ?
C201 C206 C205 120.3(5) . . ?
C201 C206 H206 119.9 . . ?
C205 C206 H206 119.9 . . ?
N2 C207 C201 178.5(6) . . ?
C204 C205 C206 119.6(5) . . ?
C204 C205 H205 120.2 . . ?
C206 C205 H205 120.2 . . ?
C204 C203 C202 121.1(5) . . ?
C204 C203 H203 119.5 . . ?
C202 C203 H203 119.5 . . ?
C203 C202 C201 119.1(5) . . ?
C203 C202 H202 120.4 . . ?
C201 C202 H202 120.4 . . ?
C205 C204 C203 120.2(5) . . ?
C205 C204 H204 119.9 . . ?
C203 C204 H204 119.9 . . ?

_refine_diff_density_max         0.251
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.054

_shelxl_version_number           2013-2


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichlorobenzene/benzonitrile'
_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       'Magnetic properties'
