#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/32/4063233.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4063233
loop_
_publ_author_name
'Shabana A. Ahmed'
'Michael S. Hill'
'Peter B. Hitchcock'
_publ_section_title
;
 Synthesis and M-Cγ Hemilability of Group 2
 Bis(phosphinimino)methanides
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              394
_journal_page_last               402
_journal_paper_doi               10.1021/om050811h
_journal_volume                  25
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C86 H86 K2 N4 P4, 3(C7 H8)'
_chemical_formula_sum            'C107 H110 K2 N4 P4'
_chemical_formula_weight         1654.07
_chemical_name_common
;
[{K(MesNPPh2CHPPh2NMes)}2]. 3(toluene)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-09-08T15:31:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                100.458(1)
_cell_angle_beta                 94.304(1)
_cell_angle_gamma                119.129(1)
_cell_formula_units_Z            2
_cell_length_a                   14.4977(2)
_cell_length_b                   14.6883(2)
_cell_length_c                   25.7312(5)
_cell_measurement_reflns_used    49169
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     4620.91(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.802235E-1
_diffrn_orient_matrix_UB_12      -0.360553E-1
_diffrn_orient_matrix_UB_13      -0.75908E-2
_diffrn_orient_matrix_UB_21      -0.1029E-2
_diffrn_orient_matrix_UB_22      -0.238714E-1
_diffrn_orient_matrix_UB_23      -0.391007E-1
_diffrn_orient_matrix_UB_31      -0.57014E-2
_diffrn_orient_matrix_UB_32      -0.679027E-1
_diffrn_orient_matrix_UB_33      0.58294E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0906
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47014
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.71
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         15913
_refine_ls_number_restraints     329
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.2117
_refine_ls_R_factor_gt           0.1318
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0107P)²+45.3218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2732
_refine_ls_wR_factor_ref         0.306
_reflns_number_gt                7829
_reflns_number_total             15913
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4063233
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.31944(11) 0.45542(10) 0.48576(7) 0.0342(4) Uani 1 1 d . . .
K1B K 0.67887(14) 0.04366(14) 0.01389(8) 0.0489(5) Uani 1 1 d . . .
P1 P 0.26453(11) 0.19286(11) 0.47306(7) 0.0202(4) Uani 1 1 d . A 1
P2 P 0.13620(12) 0.19033(11) 0.37083(7) 0.0220(4) Uani 1 1 d . A 1
N1 N 0.3757(4) 0.3034(3) 0.4892(2) 0.0217(13) Uani 1 1 d . A 1
N2 N 0.1809(4) 0.3122(4) 0.3976(2) 0.0267(14) Uani 1 1 d . A 1
C1 C 0.1891(5) 0.1368(4) 0.4103(3) 0.0267(16) Uani 1 1 d . A 1
H1 H 0.1736 0.066 0.3944 0.032 Uiso 1 1 calc R A 1
C2 C 0.2785(5) 0.0827(4) 0.4861(3) 0.0246(16) Uani 1 1 d . A 1
C3 C 0.2453(6) 0.0406(6) 0.5301(3) 0.0407(19) Uani 1 1 d . A 1
H3 H 0.2068 0.063 0.5522 0.049 Uiso 1 1 calc R A 1
C4 C 0.2697(6) -0.0333(6) 0.5403(3) 0.045(2) Uani 1 1 d . A 1
H4 H 0.2482 -0.0605 0.5708 0.054 Uiso 1 1 calc R A 1
C5 C 0.3246(6) -0.0729(6) 0.5093(3) 0.044(2) Uiso 1 1 d . A 1
H5 H 0.3394 -0.125 0.5184 0.053 Uiso 1 1 calc R A 1
C6 C 0.3559(6) -0.0328(5) 0.4653(3) 0.045(2) Uani 1 1 d . A 1
H6 H 0.3899 -0.0596 0.4421 0.054 Uiso 1 1 calc R A 1
C7 C 0.3371(5) 0.0484(5) 0.4548(3) 0.0319(18) Uani 1 1 d . A 1
H7 H 0.3642 0.0805 0.4263 0.038 Uiso 1 1 calc R A 1
C8 C 0.1914(5) 0.2174(5) 0.5230(3) 0.0240(15) Uani 1 1 d . A 1
C9 C 0.2451(5) 0.2949(5) 0.5719(3) 0.038(2) Uani 1 1 d . A 1
H9 H 0.321 0.34 0.5783 0.045 Uiso 1 1 calc R A 1
C10 C 0.1871(6) 0.3069(6) 0.6123(3) 0.044(2) Uani 1 1 d . A 1
H10 H 0.2228 0.3628 0.6445 0.052 Uiso 1 1 calc R A 1
C11 C 0.0766(5) 0.2348(5) 0.6035(3) 0.0356(17) Uani 1 1 d . A 1
H11 H 0.0377 0.2382 0.6312 0.043 Uiso 1 1 calc R A 1
C12 C 0.0243(5) 0.1604(5) 0.5564(3) 0.0350(18) Uani 1 1 d . A 1
H12 H -0.0515 0.1146 0.5507 0.042 Uiso 1 1 calc R A 1
C13 C 0.0811(5) 0.1488(5) 0.5145(3) 0.0279(17) Uani 1 1 d . A 1
H13 H 0.0436 0.0952 0.4817 0.034 Uiso 1 1 calc R A 1
C14 C -0.0117(5) 0.1119(5) 0.3549(3) 0.0272(17) Uani 1 1 d . A 1
C15 C -0.0701(5) 0.1538(5) 0.3370(3) 0.0318(18) Uani 1 1 d . A 1
H15 H -0.033 0.227 0.3354 0.038 Uiso 1 1 calc R A 1
C16 C -0.1811(6) 0.0945(6) 0.3211(3) 0.042(2) Uani 1 1 d . A 1
H16 H -0.2197 0.1267 0.3099 0.05 Uiso 1 1 calc R A 1
C17 C -0.2349(5) -0.0144(6) 0.3220(3) 0.042(2) Uani 1 1 d . A 1
H17 H -0.3109 -0.0571 0.3113 0.05 Uiso 1 1 calc R A 1
C18 C -0.1764(6) -0.0597(6) 0.3387(3) 0.044(2) Uani 1 1 d . A 1
H18 H -0.2123 -0.1336 0.339 0.053 Uiso 1 1 calc R A 1
C19 C -0.0685(6) 0.0020(5) 0.3546(3) 0.038(2) Uani 1 1 d . A 1
H19 H -0.0296 -0.0298 0.3659 0.046 Uiso 1 1 calc R A 1
C20 C 0.1659(5) 0.1581(5) 0.3036(3) 0.0274(17) Uani 1 1 d . A 1
C21 C 0.0992(7) 0.1481(6) 0.2559(3) 0.046(2) Uani 1 1 d . A 1
H21 H 0.0376 0.1547 0.2584 0.055 Uiso 1 1 calc R A 1
C22 C 0.1270(7) 0.1284(8) 0.2049(3) 0.059(3) Uani 1 1 d . A 1
H22 H 0.0857 0.1245 0.1732 0.071 Uiso 1 1 calc R A 1
C23 C 0.2116(8) 0.1153(11) 0.2018(4) 0.089(4) Uani 1 1 d . A 1
H23 H 0.2272 0.0993 0.1672 0.106 Uiso 1 1 calc R A 1
C24 C 0.2791(8) 0.1241(10) 0.2475(4) 0.092(4) Uani 1 1 d . A 1
H24 H 0.3357 0.1094 0.2442 0.111 Uiso 1 1 calc R A 1
C25 C 0.2569(6) 0.1572(7) 0.3003(4) 0.055(2) Uani 1 1 d . A 1
H25 H 0.3075 0.1781 0.3321 0.066 Uiso 1 1 calc R A 1
C26 C 0.4748(4) 0.3135(4) 0.4767(3) 0.0202(15) Uani 1 1 d . A 1
C27 C 0.5396(5) 0.2989(4) 0.5130(3) 0.0224(15) Uani 1 1 d . A 1
C28 C 0.6365(5) 0.3082(5) 0.4986(3) 0.0336(19) Uani 1 1 d . A 1
H28 H 0.6812 0.2984 0.5232 0.04 Uiso 1 1 calc R A 1
C29 C 0.6691(5) 0.3303(5) 0.4516(3) 0.0278(17) Uani 1 1 d . A 1
C30 C 0.6036(5) 0.3516(5) 0.4176(3) 0.0326(17) Uani 1 1 d . . 1
H30 H 0.6253 0.3711 0.3854 0.039 Uiso 1 1 calc R . 1
C31 C 0.5104(5) 0.3448(5) 0.4297(3) 0.0274(17) Uani 1 1 d . . 1
C32 C 0.5146(5) 0.2779(6) 0.5649(3) 0.039(2) Uani 1 1 d . A 1
H32A H 0.4853 0.2012 0.5628 0.059 Uiso 1 1 calc R A 1
H32B H 0.4615 0.2979 0.5743 0.059 Uiso 1 1 calc R A 1
H32C H 0.5803 0.3206 0.5925 0.059 Uiso 1 1 calc R A 1
C33 C 0.7722(5) 0.3377(7) 0.4376(4) 0.049(2) Uani 1 1 d . A 1
H33A H 0.8066 0.3221 0.4662 0.073 Uiso 0.5 1 calc PR A 1
H33B H 0.8211 0.4104 0.434 0.073 Uiso 0.5 1 calc PR A 1
H33C H 0.7552 0.2853 0.4035 0.073 Uiso 0.5 1 calc PR A 1
H33D H 0.782 0.3564 0.403 0.073 Uiso 0.5 1 calc PR A 1
H33E H 0.7675 0.2681 0.4352 0.073 Uiso 0.5 1 calc PR A 1
H33F H 0.8334 0.3933 0.4657 0.073 Uiso 0.5 1 calc PR A 1
C34 C 0.4549(5) 0.3812(6) 0.3944(3) 0.0353(18) Uani 1 1 d . B 1
H34A H 0.3792 0.3487 0.3979 0.053 Uiso 1 1 calc R B 1
H34B H 0.4595 0.3588 0.3569 0.053 Uiso 1 1 calc R B 1
H34C H 0.4898 0.4598 0.4054 0.053 Uiso 1 1 calc R B 1
C35 C 0.1522(5) 0.3885(5) 0.3925(3) 0.0253(16) Uani 1 1 d . A 1
C36 C 0.1946(5) 0.4571(5) 0.3574(3) 0.0286(17) Uani 1 1 d . A 1
C37 C 0.1724(5) 0.5387(5) 0.3578(3) 0.0366(19) Uani 1 1 d . A 1
H37 H 0.2003 0.583 0.3336 0.044 Uiso 1 1 calc R A 1
C38 C 0.1099(5) 0.5590(5) 0.3927(3) 0.040(2) Uani 1 1 d . A 1
C39 C 0.0710(5) 0.4933(5) 0.4266(3) 0.0272(16) Uani 1 1 d . A 1
H39 H 0.0301 0.5066 0.4509 0.033 Uiso 1 1 calc R A 1
C40 C 0.0879(5) 0.4063(5) 0.4277(3) 0.0268(16) Uani 1 1 d . A 1
C41 C 0.2641(6) 0.4405(6) 0.3216(3) 0.0400(19) Uani 1 1 d . A 1
H41A H 0.2959 0.4999 0.304 0.06 Uiso 1 1 calc R A 1
H41B H 0.2206 0.3723 0.2941 0.06 Uiso 1 1 calc R A 1
H41C H 0.3215 0.4382 0.343 0.06 Uiso 1 1 calc R A 1
C42 C 0.0944(7) 0.6519(6) 0.3910(4) 0.053(2) Uani 1 1 d . A 1
H42A H 0.0493 0.6561 0.4168 0.08 Uiso 0.5 1 calc PR A 1
H42B H 0.0593 0.6418 0.3547 0.08 Uiso 0.5 1 calc PR A 1
H42C H 0.1645 0.7187 0.4004 0.08 Uiso 0.5 1 calc PR A 1
H42D H 0.1327 0.6883 0.3645 0.08 Uiso 0.5 1 calc PR A 1
H42E H 0.1228 0.7026 0.4266 0.08 Uiso 0.5 1 calc PR A 1
H42F H 0.0176 0.6257 0.3808 0.08 Uiso 0.5 1 calc PR A 1
C43 C 0.0400(5) 0.3406(5) 0.4672(3) 0.0369(19) Uani 1 1 d . A 1
H43A H 0.015 0.3775 0.4928 0.055 Uiso 1 1 calc R A 1
H43B H 0.0947 0.3316 0.4866 0.055 Uiso 1 1 calc R A 1
H43C H -0.0208 0.2698 0.4478 0.055 Uiso 1 1 calc R A 1
P1B P 0.73518(14) 0.30662(14) 0.02660(8) 0.0311(5) Uani 1 1 d . C 1
P2B P 0.86436(14) 0.31007(14) 0.12923(7) 0.0295(4) Uani 1 1 d . C 1
N1B N 0.6218(5) 0.1950(5) 0.0108(2) 0.0341(16) Uani 1 1 d . C 1
N2B N 0.8182(4) 0.1865(4) 0.1013(2) 0.0313(15) Uani 1 1 d . C 1
C1B C 0.8120(5) 0.3632(6) 0.0911(3) 0.0351(19) Uani 1 1 d . C 1
H1B H 0.8269 0.4336 0.1074 0.042 Uiso 1 1 calc R C 1
C2B C 0.7182(5) 0.4172(5) 0.0131(3) 0.0323(18) Uani 1 1 d . C 1
C3B C 0.6677(8) 0.4541(7) 0.0461(3) 0.055(2) Uani 1 1 d . C 1
H3B H 0.651 0.4298 0.0778 0.067 Uiso 1 1 calc R C 1
C4B C 0.6417(9) 0.5251(9) 0.0336(4) 0.084(3) Uani 1 1 d . C 1
H4B H 0.5978 0.5424 0.0539 0.101 Uiso 1 1 calc R C 1
C5B C 0.6783(9) 0.5751(7) -0.0094(4) 0.075(3) Uani 1 1 d . C 1
H5B H 0.664 0.6291 -0.0159 0.091 Uiso 1 1 calc R C 1
C6B C 0.7337(7) 0.5434(6) -0.0403(4) 0.057(3) Uani 1 1 d . C 1
H6B H 0.7603 0.5753 -0.0689 0.068 Uiso 1 1 calc R C 1
C7B C 0.7511(6) 0.4633(5) -0.0294(3) 0.038(2) Uani 1 1 d . C 1
H7B H 0.7873 0.4389 -0.0522 0.046 Uiso 1 1 calc R C 1
C8B C 0.8092(5) 0.2840(5) -0.0244(3) 0.0337(18) Uani 1 1 d . C 1
C9B C 0.9228(6) 0.3509(6) -0.0168(3) 0.040(2) Uani 1 1 d . C 1
H9B H 0.9617 0.4048 0.0158 0.048 Uiso 1 1 calc R C 1
C10B C 0.9755(7) 0.3374(7) -0.0563(4) 0.057(2) Uani 1 1 d . C 1
H10B H 1.0515 0.3814 -0.0509 0.069 Uiso 1 1 calc R C 1
C11B C 0.9192(8) 0.2596(6) -0.1050(4) 0.058(2) Uani 1 1 d . C 1
H11B H 0.9564 0.2513 -0.1327 0.069 Uiso 1 1 calc R C 1
C12B C 0.8092(6) 0.1954(7) -0.1123(4) 0.050(2) Uani 1 1 d . C 1
H12B H 0.7701 0.1435 -0.1455 0.06 Uiso 1 1 calc R C 1
C13B C 0.7556(6) 0.2056(6) -0.0722(3) 0.041(2) Uani 1 1 d . C 1
H13B H 0.6802 0.1581 -0.0772 0.049 Uiso 1 1 calc R C 1
C14B C 0.8347(6) 0.3376(5) 0.1973(3) 0.0352(19) Uani 1 1 d . C 1
C15B C 0.7421(6) 0.3505(7) 0.2023(3) 0.046(2) Uani 1 1 d . C 1
H15B H 0.6994 0.347 0.1714 0.055 Uiso 1 1 calc R C 1
C16B C 0.7183(7) 0.3670(9) 0.2503(4) 0.071(3) Uani 1 1 d . C 1
H16B H 0.6529 0.3664 0.2522 0.086 Uiso 1 1 calc R C 1
C17B C 0.7800(8) 0.3845(8) 0.2963(4) 0.071(3) Uani 1 1 d . C 1
H17B H 0.7618 0.4 0.3302 0.085 Uiso 1 1 calc R C 1
C18B C 0.8747(8) 0.3789(6) 0.2921(4) 0.052(2) Uani 1 1 d . C 1
H18B H 0.9223 0.3927 0.3239 0.063 Uiso 1 1 calc R C 1
C19B C 0.8974(6) 0.3543(5) 0.2439(3) 0.0350(18) Uani 1 1 d . C 1
H19B H 0.9596 0.3484 0.2422 0.042 Uiso 1 1 calc R C 1
C20B C 1.0099(5) 0.3886(6) 0.1466(3) 0.0309(18) Uani 1 1 d . C 1
C21B C 1.0637(6) 0.4943(6) 0.1453(3) 0.040(2) Uani 1 1 d . C 1
H21B H 1.0252 0.5262 0.1336 0.048 Uiso 1 1 calc R C 1
C22B C 1.1781(7) 0.5568(8) 0.1617(4) 0.062(3) Uani 1 1 d . C 1
H22B H 1.2151 0.6306 0.1612 0.074 Uiso 1 1 calc R C 1
C23B C 1.2347(8) 0.5120(8) 0.1780(4) 0.065(3) Uani 1 1 d . C 1
H23B H 1.3106 0.5547 0.1896 0.078 Uiso 1 1 calc R C 1
C24B C 1.1823(6) 0.4066(7) 0.1774(3) 0.048(2) Uani 1 1 d . C 1
H24B H 1.2227 0.376 0.1885 0.057 Uiso 1 1 calc R C 1
C25B C 1.0719(6) 0.3414(6) 0.1612(3) 0.043(2) Uani 1 1 d . C 1
H25B H 1.0375 0.2668 0.1598 0.051 Uiso 1 1 calc R C 1
C26B C 0.5285(6) 0.1883(5) 0.0239(3) 0.0348(19) Uani 1 1 d . C 1
C27B C 0.4888(5) 0.1543(6) 0.0705(3) 0.0351(19) Uani 1 1 d . . 1
C28B C 0.3915(6) 0.1498(6) 0.0815(3) 0.042(2) Uani 1 1 d . . 1
H28B H 0.3695 0.1337 0.1142 0.051 Uiso 1 1 calc R . 1
C29B C 0.3301(6) 0.1672(6) 0.0481(3) 0.046(2) Uani 1 1 d . C 1
C30B C 0.3623(6) 0.1908(5) -0.0006(3) 0.0362(19) Uani 1 1 d . C 1
H30B H 0.3178 0.1998 -0.0258 0.043 Uiso 1 1 calc R C 1
C31B C 0.4564(6) 0.2008(6) -0.0117(3) 0.037(2) Uani 1 1 d . C 1
C32B C 0.5500(7) 0.1186(7) 0.1045(4) 0.053(3) Uani 1 1 d . D 1
H32D H 0.5296 0.119 0.14 0.08 Uiso 1 1 calc R D 1
H32E H 0.6275 0.1681 0.1088 0.08 Uiso 1 1 calc R D 1
H32F H 0.5321 0.0456 0.0865 0.08 Uiso 1 1 calc R D 1
C33B C 0.2293(7) 0.1650(9) 0.0610(4) 0.066(3) Uani 1 1 d . C 1
H33G H 0.197 0.1808 0.0317 0.099 Uiso 0.5 1 calc PR C 1
H33H H 0.2474 0.2191 0.0946 0.099 Uiso 0.5 1 calc PR C 1
H33I H 0.178 0.0935 0.0652 0.099 Uiso 0.5 1 calc PR C 1
H33J H 0.218 0.1481 0.096 0.099 Uiso 0.5 1 calc PR C 1
H33K H 0.1676 0.1098 0.0331 0.099 Uiso 0.5 1 calc PR C 1
H33L H 0.237 0.2355 0.0624 0.099 Uiso 0.5 1 calc PR C 1
C34B C 0.4847(7) 0.2207(7) -0.0673(3) 0.051(2) Uani 1 1 d . C 1
H34D H 0.4236 0.2156 -0.0895 0.077 Uiso 1 1 calc R C 1
H34E H 0.5002 0.1663 -0.0854 0.077 Uiso 1 1 calc R C 1
H34F H 0.5479 0.2925 -0.062 0.077 Uiso 1 1 calc R C 1
C35B C 0.8509(5) 0.1119(5) 0.1072(3) 0.0276(17) Uani 1 1 d . C 1
C36B C 0.8058(6) 0.0432(5) 0.1429(3) 0.039(2) Uani 1 1 d . C 1
C37B C 0.8266(6) -0.0403(6) 0.1416(3) 0.041(2) Uani 1 1 d . C 1
H37B H 0.7985 -0.0848 0.1657 0.049 Uiso 1 1 calc R C 1
C38B C 0.8845(6) -0.0609(6) 0.1079(3) 0.041(2) Uani 1 1 d . C 1
C39B C 0.9289(7) 0.0076(7) 0.0735(3) 0.049(2) Uani 1 1 d . C 1
H39B H 0.9725 -0.0038 0.0505 0.059 Uiso 1 1 calc R C 1
C40B C 0.9106(6) 0.0895(6) 0.0725(3) 0.0359(19) Uani 1 1 d . C 1
C41B C 0.7364(6) 0.0585(6) 0.1800(3) 0.046(2) Uani 1 1 d . C 1
H41D H 0.7296 0.1199 0.1756 0.069 Uiso 0.5 1 calc PR C 1
H41E H 0.7694 0.0721 0.2174 0.069 Uiso 0.5 1 calc PR C 1
H41F H 0.6649 -0.0066 0.1714 0.069 Uiso 0.5 1 calc PR C 1
H41G H 0.713 0.0037 0.2007 0.069 Uiso 0.5 1 calc PR C 1
H41H H 0.6732 0.0515 0.1588 0.069 Uiso 0.5 1 calc PR C 1
H41I H 0.7777 0.1302 0.2048 0.069 Uiso 0.5 1 calc PR C 1
C42B C 0.9123(8) -0.1504(8) 0.1056(4) 0.074(3) Uani 1 1 d . C 1
H42G H 0.8778 -0.1926 0.1311 0.112 Uiso 0.5 1 calc PR C 1
H42H H 0.9904 -0.1178 0.1151 0.112 Uiso 0.5 1 calc PR C 1
H42I H 0.8863 -0.1976 0.0691 0.112 Uiso 0.5 1 calc PR C 1
H42J H 0.9585 -0.146 0.0791 0.112 Uiso 0.5 1 calc PR C 1
H42K H 0.8459 -0.2209 0.0951 0.112 Uiso 0.5 1 calc PR C 1
H42L H 0.9501 -0.1411 0.1411 0.112 Uiso 0.5 1 calc PR C 1
C43B C 0.9543(6) 0.1603(6) 0.0337(3) 0.042(2) Uani 1 1 d . C 1
H43D H 1.0161 0.1574 0.0225 0.062 Uiso 1 1 calc R C 1
H43E H 0.9769 0.2348 0.0516 0.062 Uiso 1 1 calc R C 1
H43F H 0.8981 0.1346 0.002 0.062 Uiso 1 1 calc R C 1
C1C C -0.0944(3) -0.3080(3) 0.2323(4) 0.100(4) Uiso 1 1 d D E 1
C2C C -0.0442(3) -0.1972(3) 0.2472(3) 0.088(4) Uiso 1 1 d D E 1
H2C H -0.0857 -0.1636 0.2452 0.106 Uiso 1 1 calc R E 1
C3C C 0.0655(3) -0.1348(5) 0.2650(4) 0.093(4) Uiso 1 1 d D E 1
H3C H 0.0989 -0.0586 0.2744 0.112 Uiso 1 1 calc R E 1
C4C C 0.1274(5) -0.1816(3) 0.2694(7) 0.160(7) Uiso 1 1 d D E 1
H4C H 0.2023 -0.1358 0.2833 0.192 Uiso 1 1 calc R E 1
C5C C 0.0866(3) -0.2912(4) 0.2546(5) 0.111(5) Uiso 1 1 d D E 1
H5C H 0.1281 -0.325 0.2547 0.133 Uiso 1 1 calc R E 1
C6C C -0.0238(3) -0.3441(5) 0.2396(4) 0.065(3) Uiso 1 1 d D E 1
H6C H -0.0577 -0.4202 0.2329 0.078 Uiso 1 1 calc R E 1
C7C C -0.1952(14) -0.3521(15) 0.2175(8) 0.168(8) Uiso 1 1 d D E 1
H7C1 H -0.214 -0.2964 0.2176 0.252 Uiso 0.5 1 calc PR E 1
H7C2 H -0.2319 -0.3949 0.2424 0.252 Uiso 0.5 1 calc PR E 1
H7C3 H -0.2175 -0.399 0.1811 0.252 Uiso 0.5 1 calc PR E 1
H7C4 H -0.2283 -0.4305 0.2098 0.252 Uiso 0.5 1 calc PR E 1
H7C5 H -0.2104 -0.3319 0.185 0.252 Uiso 0.5 1 calc PR E 1
H7C6 H -0.2248 -0.3279 0.2463 0.252 Uiso 0.5 1 calc PR E 1
C1D C 0.5059(8) 0.0157(2) 0.28487(11) 0.1302(17) Uiso 0.5 1 d PD F 1
C2D C 0.4711(7) -0.06233(18) 0.23727(10) 0.1302(17) Uiso 1 1 d D F 1
C3D C 0.4299(10) -0.1687(3) 0.23789(12) 0.1302(17) Uiso 0.5 1 d PD F 1
C4D C 0.4270(9) -0.1964(3) 0.28648(13) 0.1302(17) Uiso 1 1 d D F 1
C5D C 0.4614(13) -0.1187(3) 0.33414(14) 0.1302(17) Uiso 0.5 1 d PD F 1
C6D C 0.4970(9) -0.0134(2) 0.33314(11) 0.1302(17) Uiso 1 1 d D F 1
C7D C 0.5504(10) 0.1223(2) 0.28437(13) 0.1302(17) Uiso 1 1 d D F 1
C8D C 0.5138(16) 0.0443(3) 0.23666(14) 0.1302(17) Uiso 0.5 1 d PD F 1
C9D C 0.5366(15) 0.0928(3) 0.33237(15) 0.1302(17) Uiso 0.5 1 d PD F 1
C10D C 0.4582(12) -0.0918(2) 0.28542(12) 0.1302(17) Uiso 0.5 1 d PD F 1
C1E C 0.5329(8) 0.5781(2) 0.24378(10) 0.1302(17) Uiso 0.5 1 d PD G 1
C2E C 0.5459(7) 0.6155(2) 0.19780(10) 0.1302(17) Uiso 1 1 d D G 1
C3E C 0.5139(10) 0.5444(3) 0.14817(13) 0.1302(17) Uiso 0.5 1 d PD G 1
C4E C 0.4707(10) 0.4360(3) 0.14439(12) 0.1302(17) Uiso 1 1 d D G 1
C5E C 0.4581(14) 0.3987(3) 0.19028(14) 0.1302(17) Uiso 0.5 1 d PD G 1
C6E C 0.4852(10) 0.4692(2) 0.23979(10) 0.1302(17) Uiso 1 1 d D G 1
C7E C 0.5608(10) 0.6488(3) 0.29323(13) 0.1302(17) Uiso 1 1 d D G 1
C8E C 0.5739(15) 0.6862(3) 0.24736(15) 0.1302(17) Uiso 0.5 1 d PD G 1
C9E C 0.5219(16) 0.5411(3) 0.28957(14) 0.1302(17) Uiso 0.5 1 d PD G 1
C10E C 0.5000(14) 0.5068(3) 0.19395(12) 0.1302(17) Uiso 0.5 1 d PD G 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
K K 0.2009 0.2494 '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'
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_3
N2 K1 N1 83.89(16) .
N1 P1 C1 123.8(3) .
N1 P1 C2 112.0(3) .
C1 P1 C2 101.0(3) .
N1 P1 C8 101.2(3) .
C1 P1 C8 112.4(3) .
C2 P1 C8 105.5(3) .
N2 P2 C1 110.6(3) .
N2 P2 C14 112.3(3) .
C1 P2 C14 112.2(3) .
N2 P2 C20 116.7(3) .
C1 P2 C20 104.5(3) .
C14 P2 C20 99.9(3) .
C26 N1 P1 123.2(4) .
C26 N1 K1 123.9(4) .
P1 N1 K1 104.2(2) .
C35 N2 P2 136.5(4) .
C35 N2 K1 86.4(3) .
P2 N2 K1 136.1(3) .
P1 C1 P2 129.1(4) .
C3 C2 C7 119.3(6) .
C3 C2 P1 121.7(5) .
C7 C2 P1 118.5(5) .
C4 C3 C2 117.8(7) .
C3 C4 C5 125.2(8) .
C6 C5 C4 117.1(8) .
C5 C6 C7 119.6(8) .
C6 C7 C2 120.9(7) .
C13 C8 C9 119.6(6) .
C13 C8 P1 118.4(5) .
C9 C8 P1 121.6(5) .
C8 C9 C10 120.8(6) .
C11 C10 C9 118.4(7) .
C12 C11 C10 121.0(7) .
C11 C12 C13 121.2(6) .
C8 C13 C12 118.8(6) .
C15 C14 C19 117.1(6) .
C15 C14 P2 121.5(5) .
C19 C14 P2 121.0(6) .
C14 C15 C16 122.9(7) .
C15 C16 C17 118.2(7) .
C18 C17 C16 119.8(6) .
C19 C18 C17 119.6(7) .
C18 C19 C14 122.3(8) .
C25 C20 C21 120.2(7) .
C25 C20 P2 118.9(6) .
C21 C20 P2 120.4(6) .
C22 C21 C20 119.1(8) .
C23 C22 C21 119.6(9) .
C22 C23 C24 123.2(9) .
C23 C24 C25 116.4(10) .
C20 C25 C24 120.2(8) .
C27 C26 C31 119.6(6) .
C27 C26 N1 119.4(6) .
C31 C26 N1 120.8(6) .
C26 C27 C28 117.5(6) .
C26 C27 C32 123.2(6) .
C28 C27 C32 119.2(6) .
C29 C28 C27 124.1(7) .
C28 C29 C30 116.1(6) .
C28 C29 C33 122.3(7) .
C30 C29 C33 121.6(7) .
C31 C30 C29 122.1(7) .
C31 C30 K1 76.0(4) 2_666
C29 C30 K1 81.4(4) 2_666
C30 C31 C26 120.3(7) .
C30 C31 C34 117.3(7) .
C26 C31 C34 122.1(6) .
C30 C31 K1 78.1(4) 2_666
C26 C31 K1 80.7(3) 2_666
C34 C31 K1 106.7(4) 2_666
N2 C35 C36 121.9(6) .
N2 C35 C40 118.9(6) .
C36 C35 C40 118.8(6) .
N2 C35 K1 65.2(3) .
C36 C35 K1 109.6(4) .
C40 C35 K1 89.5(4) .
C37 C36 C35 119.8(7) .
C37 C36 C41 121.3(7) .
C35 C36 C41 118.9(6) .
C36 C37 C38 122.7(7) .
C39 C38 C37 116.8(7) .
C39 C38 C42 125.1(7) .
C37 C38 C42 118.1(7) .
C38 C39 C40 123.9(7) .
C39 C40 C35 118.0(6) .
C39 C40 C43 118.0(6) .
C35 C40 C43 123.9(6) .
N2B K1B N1B 84.07(18) .
N1B P1B C1B 123.0(3) .
N1B P1B C8B 102.5(3) .
C1B P1B C8B 112.9(3) .
N1B P1B C2B 110.7(3) .
C1B P1B C2B 101.9(3) .
C8B P1B C2B 104.8(3) .
N2B P2B C1B 110.1(3) .
N2B P2B C20B 113.5(3) .
C1B P2B C20B 112.8(4) .
N2B P2B C14B 115.2(3) .
C1B P2B C14B 106.1(4) .
C20B P2B C14B 98.4(3) .
C26B N1B P1B 122.2(5) .
C26B N1B K1B 125.2(4) .
P1B N1B K1B 103.5(3) .
C35B N2B P2B 134.1(5) .
C35B N2B K1B 88.1(4) .
P2B N2B K1B 136.8(3) .
P2B C1B P1B 128.9(4) .
C3B C2B C7B 117.9(8) .
C3B C2B P1B 118.1(6) .
C7B C2B P1B 123.9(6) .
C4B C3B C2B 119.8(9) .
C3B C4B C5B 121.9(10) .
C6B C5B C4B 118.0(9) .
C5B C6B C7B 118.6(9) .
C2B C7B C6B 123.2(8) .
C13B C8B C9B 118.4(7) .
C13B C8B P1B 121.0(5) .
C9B C8B P1B 120.5(6) .
C10B C9B C8B 119.7(7) .
C9B C10B C11B 120.9(8) .
C12B C11B C10B 119.1(9) .
C13B C12B C11B 120.6(8) .
C12B C13B C8B 121.2(7) .
C19B C14B C15B 116.5(7) .
C19B C14B P2B 124.8(6) .
C15B C14B P2B 118.6(6) .
C16B C15B C14B 119.2(8) .
C15B C16B C17B 124.4(10) .
C16B C17B C18B 116.6(9) .
C19B C18B C17B 120.7(9) .
C18B C19B C14B 122.2(8) .
C21B C20B C25B 118.3(6) .
C21B C20B P2B 120.3(6) .
C25B C20B P2B 121.4(5) .
C20B C21B C22B 119.8(8) .
C23B C22B C21B 120.9(9) .
C24B C23B C22B 119.5(9) .
C23B C24B C25B 122.3(9) .
C24B C25B C20B 119.0(7) .
N1B C26B C27B 122.4(7) .
N1B C26B C31B 122.5(7) .
C27B C26B C31B 114.6(7) .
C28B C27B C26B 119.2(7) .
C28B C27B C32B 122.9(7) .
C26B C27B C32B 117.8(7) .
C28B C27B K1B 78.3(4) 2_655
C26B C27B K1B 82.1(4) 2_655
C32B C27B K1B 106.8(5) 2_655
C29B C28B C27B 123.1(8) .
C29B C28B K1B 81.1(5) 2_655
C27B C28B K1B 74.5(4) 2_655
C28B C29B C30B 118.6(8) .
C28B C29B C33B 122.4(8) .
C30B C29B C33B 119.0(8) .
C31B C30B C29B 120.3(8) .
C30B C31B C26B 123.7(7) .
C30B C31B C34B 118.0(7) .
C26B C31B C34B 118.2(7) .
C40B C35B N2B 121.4(6) .
C40B C35B C36B 118.1(7) .
N2B C35B C36B 119.5(7) .
C40B C35B K1B 89.7(4) .
N2B C35B K1B 63.4(3) .
C36B C35B K1B 108.1(4) .
C37B C36B C35B 118.0(7) .
C37B C36B C41B 120.2(7) .
C35B C36B C41B 121.8(7) .
C38B C37B C36B 123.2(7) .
C37B C38B C39B 118.1(8) .
C37B C38B C42B 125.5(8) .
C39B C38B C42B 116.4(8) .
C40B C39B C38B 121.4(8) .
C39B C40B C35B 121.1(7) .
C39B C40B C43B 121.5(8) .
C35B C40B C43B 117.4(7) .
C7C C1C C6C 135.4(10) .
C7C C1C C2C 112.1(10) .
C6C C1C C2C 112.4(5) .
C3C C2C C1C 120.7(5) .
C2C C3C C4C 120.9(6) .
C5C C4C C3C 123.6(6) .
C6C C5C C4C 109.6(6) .
C5C C6C C1C 132.5(6) .
C8D C1D C7D 60.11(17) .
C8D C1D C9D 120.0(3) .
C7D C1D C9D 60.05(17) .
C8D C1D C2D 60.12(17) .
C7D C1D C2D 120.2(2) .
C9D C1D C2D 177.7(12) .
C8D C1D C6D 179.4(14) .
C7D C1D C6D 120.0(2) .
C9D C1D C6D 60.03(18) .
C2D C1D C6D 119.8(2) .
C8D C1D C10D 120.0(2) .
C7D C1D C10D 178.2(13) .
C9D C1D C10D 119.7(3) .
C2D C1D C10D 59.97(16) .
C6D C1D C10D 59.87(16) .
C3D C2D C1D 120.2(2) .
C3D C2D C8D 179.2(12) .
C1D C2D C8D 59.82(18) .
C3D C2D C10D 60.2(2) .
C1D C2D C10D 60.18(16) .
C8D C2D C10D 119.9(2) .
C2D C3D C4D 119.7(2) .
C2D C3D C10D 60.00(17) .
C4D C3D C10D 59.97(18) .
C5D C4D C3D 120.3(3) .
C5D C4D C10D 60.3(2) .
C3D C4D C10D 60.1(2) .
C6D C5D C4D 119.7(3) .
C6D C5D C10D 59.85(19) .
C4D C5D C10D 59.95(18) .
C5D C6D C10D 60.3(2) .
C5D C6D C1D 120.1(3) .
C10D C6D C1D 60.21(16) .
C5D C6D C9D 177.8(15) .
C10D C6D C9D 119.9(3) .
C1D C6D C9D 59.94(19) .
C1D C7D C8D 59.9(2) .
C1D C7D C9D 60.0(2) .
C8D C7D C9D 119.8(3) .
C1D C8D C7D 59.97(17) .
C1D C8D C2D 60.06(17) .
C7D C8D C2D 120.0(3) .
C1D C9D C7D 59.91(18) .
C1D C9D C6D 60.03(18) .
C7D C9D C6D 119.9(3) .
C6D C10D C2D 119.7(2) .
C6D C10D C4D 119.5(3) .
C2D C10D C4D 119.4(3) .
C6D C10D C3D 174.0(16) .
C2D C10D C3D 59.84(19) .
C4D C10D C3D 59.9(2) .
C6D C10D C1D 59.92(16) .
C2D C10D C1D 59.85(17) .
C4D C10D C1D 170.8(15) .
C3D C10D C1D 119.6(3) .
C6D C10D C5D 59.80(18) .
C2D C10D C5D 170.9(16) .
C4D C10D C5D 59.8(2) .
C3D C10D C5D 119.6(4) .
C1D C10D C5D 119.3(3) .
C9E C1E C7E 60.17(18) .
C9E C1E C6E 60.08(17) .
C7E C1E C6E 120.0(3) .
C9E C1E C8E 120.2(2) .
C7E C1E C8E 60.00(18) .
C6E C1E C8E 176.3(14) .
C9E C1E C10E 120.0(3) .
C7E C1E C10E 177.3(13) .
C6E C1E C10E 59.98(16) .
C8E C1E C10E 119.8(3) .
C9E C1E C2E 178.8(12) .
C7E C1E C2E 119.9(3) .
C6E C1E C2E 119.9(2) .
C8E C1E C2E 59.94(17) .
C10E C1E C2E 59.94(16) .
C3E C2E C8E 177.8(11) .
C3E C2E C10E 60.00(19) .
C8E C2E C10E 119.9(2) .
C3E C2E C1E 120.0(2) .
C8E C2E C1E 60.0(2) .
C10E C2E C1E 60.01(16) .
C2E C3E C10E 60.11(17) .
C2E C3E C4E 120.0(3) .
C10E C3E C4E 59.94(18) .
C10E C4E C5E 60.0(2) .
C10E C4E C3E 60.0(2) .
C5E C4E C3E 120.0(3) .
C10E C5E C4E 59.95(18) .
C10E C5E C6E 60.05(18) .
C4E C5E C6E 120.0(3) .
C9E C6E C5E 174.6(17) .
C9E C6E C1E 59.79(19) .
C5E C6E C1E 119.9(3) .
C9E C6E C10E 119.8(2) .
C5E C6E C10E 59.9(2) .
C1E C6E C10E 60.05(16) .
C1E C7E C8E 60.1(2) .
C1E C7E C9E 59.8(2) .
C8E C7E C9E 119.9(3) .
C7E C8E C2E 120.0(3) .
C7E C8E C1E 59.92(18) .
C2E C8E C1E 60.08(18) .
C1E C9E C6E 60.14(17) .
C1E C9E C7E 60.02(18) .
C6E C9E C7E 119.9(3) .
C4E C10E C5E 60.05(18) .
C4E C10E C3E 60.07(18) .
C5E C10E C3E 120.1(2) .
C4E C10E C6E 120.1(3) .
C5E C10E C6E 60.02(18) .
C3E C10E C6E 179.4(18) .
C4E C10E C2E 119.9(3) .
C5E C10E C2E 177.8(19) .
C3E C10E C2E 59.89(17) .
C6E C10E C2E 120.0(2) .
C4E C10E C1E 178.0(18) .
C5E C10E C1E 119.9(3) .
C3E C10E C1E 119.9(2) .
C6E C10E C1E 59.96(16) .
C2E C10E C1E 60.05(16) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 N2 2.660(5) .
K1 N1 2.737(5) .
P1 N1 1.586(4) .
P1 C1 1.691(7) .
P1 C2 1.811(6) .
P1 C8 1.820(7) .
P2 N2 1.567(5) .
P2 C1 1.731(7) .
P2 C14 1.840(6) .
P2 C20 1.847(7) .
N1 C26 1.438(7) .
N2 C35 1.395(9) .
C2 C3 1.395(11) .
C2 C7 1.412(10) .
C3 C4 1.355(11) .
C4 C5 1.410(12) .
C5 C6 1.377(12) .
C6 C7 1.412(10) .
C8 C13 1.386(8) .
C8 C9 1.399(9) .
C9 C10 1.423(11) .
C10 C11 1.394(9) .
C11 C12 1.346(10) .
C12 C13 1.438(10) .
C14 C15 1.363(10) .
C14 C19 1.408(9) .
C15 C16 1.387(9) .
C16 C17 1.403(11) .
C17 C18 1.394(12) .
C18 C19 1.351(10) .
C20 C25 1.335(11) .
C20 C21 1.445(11) .
C21 C22 1.423(12) .
C22 C23 1.336(15) .
C23 C24 1.417(15) .
C24 C25 1.471(13) .
C26 C27 1.393(9) .
C26 C31 1.416(10) .
C27 C28 1.428(9) .
C27 C32 1.456(10) .
C28 C29 1.367(11) .
C29 C30 1.425(10) .
C29 C33 1.521(9) .
C30 C31 1.369(10) .
C30 K1 3.068(7) 2_666
C31 C34 1.498(10) .
C31 K1 3.043(6) 2_666
C35 C36 1.419(10) .
C35 C40 1.428(10) .
C36 C37 1.383(10) .
C36 C41 1.492(10) .
C37 C38 1.417(11) .
C38 C39 1.364(11) .
C38 C42 1.493(11) .
C39 C40 1.419(9) .
C40 C43 1.500(10) .
K1B N2B 2.650(6) .
K1B N1B 2.734(7) .
P1B N1B 1.609(6) .
P1B C1B 1.734(7) .
P1B C8B 1.841(8) .
P1B C2B 1.845(8) .
P2B N2B 1.590(6) .
P2B C1B 1.700(8) .
P2B C20B 1.813(7) .
P2B C14B 1.856(8) .
N1B C26B 1.380(10) .
N2B C35B 1.415(9) .
C2B C3B 1.366(12) .
C2B C7B 1.382(11) .
C3B C4B 1.349(15) .
C4B C5B 1.431(15) .
C5B C6B 1.351(15) .
C6B C7B 1.388(12) .
C8B C13B 1.382(10) .
C8B C9B 1.421(10) .
C9B C10B 1.360(12) .
C10B C11B 1.400(12) .
C11B C12B 1.377(12) .
C12B C13B 1.367(11) .
C14B C19B 1.354(10) .
C14B C15B 1.455(12) .
C15B C16B 1.320(13) .
C16B C17B 1.331(14) .
C17B C18B 1.427(14) .
C18B C19B 1.340(12) .
C20B C21B 1.366(10) .
C20B C25B 1.441(11) .
C21B C22B 1.430(11) .
C22B C23B 1.363(15) .
C23B C24B 1.349(13) .
C24B C25B 1.384(10) .
C26B C27B 1.435(11) .
C26B C31B 1.437(11) .
C27B C28B 1.432(11) .
C27B C32B 1.528(12) .
C27B K1B 3.018(7) 2_655
C28B C29B 1.335(12) .
C28B K1B 3.067(8) 2_655
C29B C30B 1.413(12) .
C29B C33B 1.510(12) .
C30B C31B 1.357(11) .
C31B C34B 1.557(11) .
C35B C40B 1.393(11) .
C35B C36B 1.442(10) .
C36B C37B 1.394(11) .
C36B C41B 1.503(12) .
C37B C38B 1.345(12) .
C38B C39B 1.412(12) .
C38B C42B 1.544(12) .
C39B C40B 1.355(12) .
C40B C43B 1.520(11) .
C1C C7C 1.266(18) .
C1C C6C 1.379(4) .
C1C C2C 1.380(3) .
C2C C3C 1.378(3) .
C3C C4C 1.379(4) .
C4C C5C 1.379(4) .
C5C C6C 1.378(3) .
C1D C8D 1.376(4) .
C1D C7D 1.377(3) .
C1D C9D 1.379(4) .
C1D C2D 1.379(3) .
C1D C6D 1.380(3) .
C1D C10D 1.384(3) .
C2D C3D 1.379(3) .
C2D C8D 1.380(3) .
C2D C10D 1.381(3) .
C3D C4D 1.380(3) .
C3D C10D 1.383(5) .
C4D C5D 1.379(3) .
C4D C10D 1.381(3) .
C5D C6D 1.378(3) .
C5D C10D 1.386(5) .
C6D C10D 1.379(3) .
C6D C9D 1.380(3) .
C7D C8D 1.379(3) .
C7D C9D 1.379(3) .
C1E C9E 1.374(4) .
C1E C7E 1.377(3) .
C1E C6E 1.378(3) .
C1E C8E 1.379(4) .
C1E C10E 1.380(3) .
C1E C2E 1.380(3) .
C2E C3E 1.376(3) .
C2E C8E 1.378(3) .
C2E C10E 1.379(3) .
C3E C10E 1.377(4) .
C3E C4E 1.378(3) .
C4E C10E 1.376(3) .
C4E C5E 1.378(3) .
C5E C10E 1.377(4) .
C5E C6E 1.378(3) .
C6E C9E 1.378(3) .
C6E C10E 1.379(3) .
C7E C8E 1.378(3) .
C7E C9E 1.379(4) .
