#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/25/7012598.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_7012598
loop_
_publ_author_name
'Bickley, Jamie F.'
'Bonar-Law, Richard'
'Lawson, Gavin T.'
'Richards, Philip I.'
'Rivals, Frederic'
'Steiner, Alexander'
'Zacchini, Stefano'
_publ_section_title
;
 Supramolecular variations on a molecular theme: the structural
 diversity of phosphazenes (RNH)6P3N3 in the solid state
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1235
_journal_paper_doi               10.1039/b212308h
_journal_year                    2003
_chemical_formula_sum            'C42 H48 N9 P3'
_chemical_formula_weight         771.80
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.627(3)
_cell_length_b                   24.689(3)
_cell_length_c                   15.391(2)
_cell_measurement_temperature    123(2)
_cell_volume                     4097.9(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker-AXS Smart Apex CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16189
_diffrn_reflns_theta_full        22.41
_diffrn_reflns_theta_max         22.41
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.65(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         8648
_refine_ls_number_restraints     3628
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0444P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                6019
_reflns_number_total             8648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212308h.txt
_cod_data_source_block           P4
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7012598
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
N11 N 0.4148(3) -0.01311(16) 0.6971(2) 0.0505(10) Uani 1 1 d . . .
P11 P 0.55692(12) -0.01660(6) 0.70898(9) 0.0513(4) Uani 1 1 d . B .
N12 N 0.3452(3) 0.02892(18) 0.5244(2) 0.0563(12) Uani 1 1 d . . .
P12 P 0.30385(11) 0.01051(6) 0.60689(8) 0.0516(4) Uani 1 1 d . . .
N13 N 0.5849(3) -0.00070(19) 0.6183(2) 0.0580(12) Uani 1 1 d . . .
P13 P 0.47996(11) 0.02117(7) 0.52391(8) 0.0573(4) Uani 1 1 d . . .
N21 N 0.0854(3) 0.04110(16) 0.7552(2) 0.0487(11) Uani 1 1 d . . .
P21 P 0.19137(11) 0.01768(6) 0.84742(8) 0.0505(4) Uani 1 1 d . A .
N22 N -0.0902(4) 0.03363(18) 0.8278(3) 0.0543(12) Uani 1 1 d . . .
P22 P -0.05800(12) 0.04801(6) 0.73925(8) 0.0486(4) Uani 1 1 d . A .
N23 N 0.1443(3) 0.00195(19) 0.9279(2) 0.0615(13) Uani 1 1 d . . .
P23 P 0.0154(3) 0.01239(16) 0.9259(2) 0.0458(11) Uiso 0.543(8) 1 d PD A 1
P43 P -0.0071(4) -0.0005(2) 0.9135(3) 0.0549(15) Uiso 0.457(8) 1 d PD A 2
N110 N 0.6388(3) 0.0159(2) 0.8052(2) 0.0580(11) Uani 1 1 d D . .
H110 H 0.707(2) 0.018(2) 0.808(3) 0.070 Uiso 1 1 d D . .
C111 C 0.5962(5) 0.0648(2) 0.8368(3) 0.0563(14) Uani 1 1 d D . .
H11A H 0.5074 0.0703 0.7980 0.068 Uiso 1 1 calc R . .
H11B H 0.6426 0.0961 0.8263 0.068 Uiso 1 1 calc R . .
C112 C 0.6116(4) 0.0638(2) 0.9377(3) 0.0465(14) Uani 1 1 d D . .
C113 C 0.6258(5) 0.1119(2) 0.9868(4) 0.0716(17) Uani 1 1 d D . .
H113 H 0.6301 0.1451 0.9568 0.086 Uiso 1 1 calc R . .
C114 C 0.6338(7) 0.1126(3) 1.0786(5) 0.099(2) Uani 1 1 d D . .
H114 H 0.6415 0.1461 1.1107 0.119 Uiso 1 1 calc R . .
C115 C 0.6306(6) 0.0647(3) 1.1236(4) 0.089(2) Uani 1 1 d D . .
H115 H 0.6383 0.0648 1.1873 0.106 Uiso 1 1 calc R . .
C116 C 0.6162(5) 0.0172(3) 1.0755(4) 0.0693(16) Uani 1 1 d D . .
H116 H 0.6123 -0.0160 1.1056 0.083 Uiso 1 1 calc R . .
C117 C 0.6072(4) 0.0167(2) 0.9834(3) 0.0527(13) Uani 1 1 d D . .
H117 H 0.5978 -0.0169 0.9513 0.063 Uiso 1 1 calc R . .
N120 N 0.2286(4) 0.06200(18) 0.6253(3) 0.0541(11) Uani 1 1 d D . .
H120 H 0.184(4) 0.055(2) 0.651(3) 0.065 Uiso 1 1 d D . .
C121 C 0.2794(5) 0.1166(2) 0.6359(4) 0.0607(14) Uani 1 1 d D . .
H12A H 0.3244 0.1210 0.5930 0.073 Uiso 1 1 calc R . .
H12B H 0.3403 0.1210 0.7007 0.073 Uiso 1 1 calc R . .
C122 C 0.1841(5) 0.1608(2) 0.6163(3) 0.0550(13) Uani 1 1 d D . .
C123 C 0.2203(6) 0.2107(3) 0.6563(4) 0.094(2) Uani 1 1 d D . .
H123 H 0.3040 0.2157 0.6975 0.113 Uiso 1 1 calc R . .
C124 C 0.1406(9) 0.2533(3) 0.6391(6) 0.128(3) Uani 1 1 d D . .
H124 H 0.1695 0.2876 0.6663 0.154 Uiso 1 1 calc R . .
C125 C 0.0198(8) 0.2466(3) 0.5832(5) 0.107(3) Uani 1 1 d D . .
H125 H -0.0357 0.2764 0.5705 0.129 Uiso 1 1 calc R . .
C126 C -0.0225(6) 0.1968(3) 0.5449(4) 0.096(2) Uani 1 1 d D . .
H126 H -0.1075 0.1916 0.5071 0.116 Uiso 1 1 calc R . .
C127 C 0.0612(5) 0.1541(2) 0.5621(4) 0.0740(16) Uani 1 1 d D . .
H127 H 0.0325 0.1196 0.5356 0.089 Uiso 1 1 calc R . .
N130 N 0.5406(4) 0.0763(2) 0.5001(3) 0.0742(14) Uani 1 1 d D . .
H130 H 0.584(5) 0.092(2) 0.544(3) 0.089 Uiso 1 1 d D . .
C131 C 0.4656(6) 0.1143(3) 0.4288(5) 0.099(2) Uani 1 1 d D . .
H13A H 0.4222 0.1391 0.4570 0.119 Uiso 1 1 calc R . .
H13B H 0.4020 0.0940 0.3780 0.119 Uiso 1 1 calc R . .
C132 C 0.5415(6) 0.1473(2) 0.3877(4) 0.0727(16) Uani 1 1 d D . .
C133 C 0.6445(6) 0.1279(3) 0.3766(4) 0.094(2) Uani 1 1 d D . .
H133 H 0.6735 0.0927 0.3992 0.113 Uiso 1 1 calc R . .
C134 C 0.7081(7) 0.1579(3) 0.3333(5) 0.106(2) Uani 1 1 d D . .
H134 H 0.7777 0.1427 0.3240 0.127 Uiso 1 1 calc R . .
C135 C 0.6710(9) 0.2088(4) 0.3042(5) 0.114(3) Uani 1 1 d D . .
H135 H 0.7167 0.2305 0.2776 0.137 Uiso 1 1 calc R . .
C136 C 0.5684(10) 0.2281(3) 0.3135(6) 0.130(3) Uani 1 1 d D . .
H136 H 0.5395 0.2631 0.2899 0.156 Uiso 1 1 calc R . .
C137 C 0.5027(7) 0.1984(3) 0.3569(5) 0.100(2) Uani 1 1 d D . .
H137 H 0.4321 0.2135 0.3648 0.120 Uiso 1 1 calc R . .
N140 N 0.6180(5) -0.0775(2) 0.7379(3) 0.0777(14) Uani 1 1 d D . .
H140 H 0.628(6) -0.084(3) 0.790(2) 0.093 Uiso 1 1 d D . .
C141 C 0.5742(9) -0.1175(4) 0.6538(9) 0.077(4) Uiso 0.590(17) 1 d PD B 1
H14A H 0.5087 -0.1407 0.6607 0.092 Uiso 0.590(17) 1 calc PR B 1
H14B H 0.5350 -0.0959 0.5960 0.092 Uiso 0.590(17) 1 calc PR B 1
C142 C 0.6656(9) -0.1530(4) 0.6393(9) 0.071(3) Uiso 0.590(17) 1 d PD B 1
C143 C 0.6414(12) -0.1767(5) 0.5544(9) 0.088(4) Uiso 0.590(17) 1 d PD B 1
H143 H 0.5638 -0.1696 0.5055 0.106 Uiso 0.590(17) 1 calc PR B 1
C144 C 0.7220(11) -0.2094(5) 0.5366(9) 0.099(4) Uiso 0.590(17) 1 d PD B 1
H144 H 0.7016 -0.2258 0.4769 0.118 Uiso 0.590(17) 1 calc PR B 1
C145 C 0.8355(12) -0.2186(6) 0.6076(9) 0.101(5) Uiso 0.590(17) 1 d PD B 1
H145 H 0.8964 -0.2388 0.5941 0.122 Uiso 0.590(17) 1 calc PR B 1
C146 C 0.8628(17) -0.2000(9) 0.6953(13) 0.158(9) Uiso 0.590(17) 1 d PD B 1
H146 H 0.9374 -0.2101 0.7449 0.189 Uiso 0.590(17) 1 calc PR B 1
C147 C 0.7752(11) -0.1646(5) 0.7109(10) 0.092(4) Uiso 0.590(17) 1 d PD B 1
H147 H 0.7931 -0.1490 0.7710 0.110 Uiso 0.590(17) 1 calc PR B 1
C341 C 0.5832(12) -0.1261(5) 0.6940(13) 0.068(5) Uiso 0.410(17) 1 d PD B 2
H34A H 0.5193 -0.1201 0.6308 0.081 Uiso 0.410(17) 1 calc PR B 2
H34B H 0.5462 -0.1487 0.7299 0.081 Uiso 0.410(17) 1 calc PR B 2
C342 C 0.6927(14) -0.1557(6) 0.6853(14) 0.074(5) Uiso 0.410(17) 1 d PD B 2
C343 C 0.684(2) -0.1760(11) 0.5999(16) 0.148(10) Uiso 0.410(17) 1 d PD B 2
H343 H 0.6112 -0.1687 0.5465 0.178 Uiso 0.410(17) 1 calc PR B 2
C344 C 0.780(3) -0.2072(15) 0.589(2) 0.205(15) Uiso 0.410(17) 1 d PD B 2
H344 H 0.7744 -0.2244 0.5321 0.245 Uiso 0.410(17) 1 calc PR B 2
C345 C 0.879(2) -0.2092(12) 0.669(2) 0.136(11) Uiso 0.410(17) 1 d PD B 2
H345 H 0.9530 -0.2204 0.6625 0.163 Uiso 0.410(17) 1 calc PR B 2
C346 C 0.892(3) -0.1982(16) 0.759(2) 0.247(19) Uiso 0.410(17) 1 d PD B 2
H346 H 0.9609 -0.2100 0.8120 0.296 Uiso 0.410(17) 1 calc PR B 2
C347 C 0.7916(16) -0.1669(8) 0.7663(16) 0.121(8) Uiso 0.410(17) 1 d PD B 2
H347 H 0.7937 -0.1544 0.8253 0.145 Uiso 0.410(17) 1 calc PR B 2
N150 N 0.1927(4) -0.0354(2) 0.5813(3) 0.0622(12) Uani 1 1 d D . .
H150 H 0.130(3) -0.025(2) 0.546(3) 0.075 Uiso 1 1 d D . .
C151 C 0.2136(5) -0.0936(2) 0.5814(4) 0.0682(17) Uani 1 1 d D . .
H15A H 0.1424 -0.1121 0.5889 0.082 Uiso 1 1 calc R . .
H15B H 0.2883 -0.1024 0.6371 0.082 Uiso 1 1 calc R . .
C152 C 0.2303(5) -0.1167(3) 0.4970(4) 0.0692(18) Uani 1 1 d D . .
C153 C 0.2796(7) -0.1687(3) 0.5044(6) 0.113(3) Uani 1 1 d D . .
H153 H 0.3033 -0.1881 0.5617 0.136 Uiso 1 1 calc R . .
C154 C 0.2935(8) -0.1917(4) 0.4264(8) 0.154(5) Uani 1 1 d D . .
H154 H 0.3256 -0.2274 0.4311 0.185 Uiso 1 1 calc R . .
C155 C 0.2632(8) -0.1651(5) 0.3445(7) 0.135(4) Uani 1 1 d D . .
H155 H 0.2761 -0.1815 0.2931 0.162 Uiso 1 1 calc R . .
C156 C 0.2137(8) -0.1141(4) 0.3360(5) 0.119(3) Uani 1 1 d D . .
H156 H 0.1907 -0.0950 0.2784 0.143 Uiso 1 1 calc R . .
C157 C 0.1974(6) -0.0907(3) 0.4131(5) 0.082(2) Uani 1 1 d D . .
H157 H 0.1622 -0.0555 0.4070 0.098 Uiso 1 1 calc R . .
N160 N 0.4570(4) -0.0158(2) 0.4299(3) 0.0712(14) Uani 1 1 d D . .
H160 H 0.419(5) -0.0429(15) 0.421(4) 0.085 Uiso 1 1 d D . .
C161 C 0.5536(5) -0.0355(3) 0.4005(3) 0.080(2) Uani 1 1 d D . .
H16A H 0.5980 -0.0657 0.4418 0.096 Uiso 1 1 calc R . .
H16B H 0.6140 -0.0061 0.4064 0.096 Uiso 1 1 calc R . .
C162 C 0.5004(5) -0.0551(2) 0.2998(3) 0.0603(15) Uani 1 1 d D . .
C163 C 0.5392(6) -0.1028(3) 0.2752(4) 0.0786(19) Uani 1 1 d D . .
H163 H 0.5992 -0.1245 0.3209 0.094 Uiso 1 1 calc R . .
C164 C 0.4894(9) -0.1191(3) 0.1814(6) 0.114(3) Uani 1 1 d D . .
H164 H 0.5169 -0.1519 0.1631 0.137 Uiso 1 1 calc R . .
C165 C 0.4022(8) -0.0886(4) 0.1165(5) 0.121(4) Uani 1 1 d D . .
H165 H 0.3684 -0.1004 0.0532 0.145 Uiso 1 1 calc R . .
C166 C 0.3630(7) -0.0418(4) 0.1406(4) 0.108(3) Uani 1 1 d D . .
H166 H 0.3022 -0.0205 0.0947 0.130 Uiso 1 1 calc R . .
C167 C 0.4114(5) -0.0251(3) 0.2319(4) 0.0825(19) Uani 1 1 d D . .
H167 H 0.3832 0.0078 0.2489 0.099 Uiso 1 1 calc R . .
N210 N 0.3043(4) 0.06229(19) 0.8757(3) 0.0618(12) Uani 1 1 d D . .
H210 H 0.360(4) 0.047(2) 0.912(3) 0.074 Uiso 1 1 d D . .
C211 C 0.2860(5) 0.1205(2) 0.8776(3) 0.0601(14) Uani 1 1 d D A .
H21A H 0.2106 0.1300 0.8229 0.072 Uiso 1 1 calc R . .
H21B H 0.3570 0.1386 0.8691 0.072 Uiso 1 1 calc R . .
C212 C 0.2726(5) 0.1439(2) 0.9644(4) 0.0593(16) Uani 1 1 d D . .
C213 C 0.2226(6) 0.1945(3) 0.9589(4) 0.088(2) Uani 1 1 d D A .
H213 H 0.1955 0.2133 0.9008 0.106 Uiso 1 1 calc R . .
C214 C 0.2104(7) 0.2191(3) 1.0358(6) 0.110(3) Uani 1 1 d D . .
H214 H 0.1748 0.2542 1.0306 0.132 Uiso 1 1 calc R A .
C215 C 0.2505(8) 0.1920(4) 1.1197(6) 0.120(3) Uani 1 1 d D A .
H215 H 0.2433 0.2083 1.1734 0.144 Uiso 1 1 calc R . .
C216 C 0.3003(8) 0.1421(4) 1.1255(5) 0.110(3) Uani 1 1 d D . .
H216 H 0.3273 0.1233 1.1836 0.132 Uiso 1 1 calc R A .
C217 C 0.3130(6) 0.1175(3) 1.0481(4) 0.086(2) Uani 1 1 d D A .
H217 H 0.3495 0.0826 1.0537 0.104 Uiso 1 1 calc R . .
N220 N -0.1132(4) 0.1101(2) 0.7083(3) 0.0672(13) Uani 1 1 d D . .
H220 H -0.107(5) 0.119(2) 0.662(2) 0.081 Uiso 1 1 d D . .
C221 C -0.0893(13) 0.1515(6) 0.7874(11) 0.106(7) Uiso 0.585(17) 1 d PD A 1
H22A H -0.0225 0.1767 0.7887 0.127 Uiso 0.585(17) 1 calc PR A 1
H22B H -0.0632 0.1327 0.8486 0.127 Uiso 0.585(17) 1 calc PR A 1
C222 C -0.2111(12) 0.1831(4) 0.7690(8) 0.063(4) Uiso 0.585(17) 1 d PD A 1
C223 C -0.2047(12) 0.2150(4) 0.8448(8) 0.078(4) Uiso 0.585(17) 1 d PD A 1
H223 H -0.1278 0.2173 0.8964 0.094 Uiso 0.585(17) 1 calc PR A 1
C224 C -0.3057(14) 0.2440(5) 0.8488(9) 0.082(4) Uiso 0.585(17) 1 d PD A 1
H224 H -0.3027 0.2653 0.9010 0.099 Uiso 0.585(17) 1 calc PR A 1
C225 C -0.4110(13) 0.2382(5) 0.7679(10) 0.102(5) Uiso 0.585(17) 1 d PD A 1
H225 H -0.4842 0.2556 0.7672 0.122 Uiso 0.585(17) 1 calc PR A 1
C226 C -0.4200(10) 0.2100(5) 0.6889(11) 0.095(4) Uiso 0.585(17) 1 d PD A 1
H226 H -0.4942 0.2103 0.6347 0.113 Uiso 0.585(17) 1 calc PR A 1
C227 C -0.3152(8) 0.1806(4) 0.6911(9) 0.061(3) Uiso 0.585(17) 1 d PD A 1
H227 H -0.3177 0.1595 0.6388 0.073 Uiso 0.585(17) 1 calc PR A 1
C421 C -0.0764(10) 0.1542(6) 0.7695(11) 0.043(5) Uiso 0.415(17) 1 d PD A 2
H42A H -0.0103 0.1419 0.8281 0.051 Uiso 0.415(17) 1 calc PR A 2
H42B H -0.0395 0.1818 0.7410 0.051 Uiso 0.415(17) 1 calc PR A 2
C422 C -0.1755(12) 0.1813(5) 0.7947(10) 0.046(4) Uiso 0.415(17) 1 d PD A 2
C423 C -0.1497(17) 0.2070(7) 0.8783(11) 0.089(6) Uiso 0.415(17) 1 d PD A 2
H423 H -0.0694 0.2057 0.9264 0.107 Uiso 0.415(17) 1 calc PR A 2
C424 C -0.2471(16) 0.2352(7) 0.8898(13) 0.097(6) Uiso 0.415(17) 1 d PD A 2
H424 H -0.2321 0.2541 0.9467 0.116 Uiso 0.415(17) 1 calc PR A 2
C425 C -0.3636(16) 0.2364(6) 0.8214(13) 0.072(6) Uiso 0.415(17) 1 d PD A 2
H425 H -0.4246 0.2579 0.8324 0.086 Uiso 0.415(17) 1 calc PR A 2
C426 C -0.3978(12) 0.2092(6) 0.7395(12) 0.074(5) Uiso 0.415(17) 1 d PD A 2
H426 H -0.4789 0.2096 0.6924 0.089 Uiso 0.415(17) 1 calc PR A 2
C427 C -0.2965(10) 0.1802(5) 0.7334(11) 0.048(4) Uiso 0.415(17) 1 d PD A 2
H427 H -0.3143 0.1572 0.6805 0.058 Uiso 0.415(17) 1 calc PR A 2
N230 N 0.0422(7) 0.0466(4) 1.0208(4) 0.053(2) Uiso 0.543(8) 1 d PD A 1
H230 H 0.1191 0.0548 1.0564 0.064 Uiso 0.543(8) 1 calc PR A 1
C231 C -0.0615(8) 0.0644(4) 1.0493(5) 0.054(3) Uiso 0.543(8) 1 d PD A 1
H23A H -0.1223 0.0347 1.0399 0.064 Uiso 0.543(8) 1 calc PR A 1
H23B H -0.1048 0.0960 1.0116 0.064 Uiso 0.543(8) 1 calc PR A 1
C232 C -0.0041(13) 0.0794(6) 1.1514(7) 0.072(6) Uiso 0.543(8) 1 d PD A 1
C233 C -0.0192(18) 0.1291(6) 1.1828(10) 0.106(7) Uiso 0.543(8) 1 d PD A 1
H233 H -0.0616 0.1565 1.1392 0.128 Uiso 0.543(8) 1 calc PR A 1
C234 C 0.0277(15) 0.1407(6) 1.2802(10) 0.095(4) Uiso 0.543(8) 1 d PD A 1
H234 H 0.0054 0.1726 1.3048 0.114 Uiso 0.543(8) 1 calc PR A 1
C235 C 0.1070(12) 0.1030(5) 1.3363(8) 0.074(3) Uiso 0.543(8) 1 d PD A 1
H235 H 0.1423 0.1100 1.4017 0.088 Uiso 0.543(8) 1 calc PR A 1
C236 C 0.1382(12) 0.0566(6) 1.3045(7) 0.082(4) Uiso 0.543(8) 1 d PD A 1
H236 H 0.1905 0.0310 1.3472 0.098 Uiso 0.543(8) 1 calc PR A 1
C237 C 0.0933(14) 0.0466(6) 1.2087(8) 0.080(5) Uiso 0.543(8) 1 d PD A 1
H237 H 0.1272 0.0186 1.1830 0.096 Uiso 0.543(8) 1 calc PR A 1
N430 N -0.0235(11) 0.0220(5) 1.0099(6) 0.081(4) Uiso 0.457(8) 1 d PD A 2
H430 H -0.0436 -0.0011 1.0454 0.098 Uiso 0.457(8) 1 calc PR A 2
C431 C -0.0056(15) 0.0788(5) 1.0377(7) 0.074(4) Uiso 0.457(8) 1 d PD A 2
H43A H -0.0783 0.0996 0.9965 0.089 Uiso 0.457(8) 1 calc PR A 2
H43B H 0.0680 0.0925 1.0271 0.089 Uiso 0.457(8) 1 calc PR A 2
C432 C 0.0117(16) 0.0900(6) 1.1396(8) 0.070(6) Uiso 0.457(8) 1 d PD A 2
C433 C -0.043(2) 0.1357(7) 1.1594(12) 0.094(7) Uiso 0.457(8) 1 d PD A 2
H433 H -0.1094 0.1517 1.1095 0.113 Uiso 0.457(8) 1 calc PR A 2
C434 C -0.0068(16) 0.1602(7) 1.2468(10) 0.105(6) Uiso 0.457(8) 1 d PD A 2
H434 H -0.0355 0.1951 1.2548 0.127 Uiso 0.457(8) 1 calc PR A 2
C435 C 0.0716(16) 0.1313(7) 1.3200(10) 0.085(5) Uiso 0.457(8) 1 d PD A 2
H435 H 0.0968 0.1462 1.3813 0.102 Uiso 0.457(8) 1 calc PR A 2
C436 C 0.1152(15) 0.0817(7) 1.3088(10) 0.082(5) Uiso 0.457(8) 1 d PD A 2
H436 H 0.1735 0.0632 1.3607 0.098 Uiso 0.457(8) 1 calc PR A 2
C437 C 0.0718(17) 0.0583(7) 1.2178(9) 0.080(6) Uiso 0.457(8) 1 d PD A 2
H437 H 0.0840 0.0207 1.2107 0.096 Uiso 0.457(8) 1 calc PR A 2
N240 N 0.2669(4) -0.03555(18) 0.8316(3) 0.0565(12) Uani 1 1 d D . .
H240 H 0.306(4) -0.029(2) 0.801(3) 0.068 Uiso 1 1 d D . .
C241 C 0.2100(5) -0.0887(2) 0.8201(4) 0.0618(14) Uani 1 1 d D A .
H24A H 0.1628 -0.0951 0.7525 0.074 Uiso 1 1 calc R . .
H24B H 0.1501 -0.0891 0.8519 0.074 Uiso 1 1 calc R . .
C242 C 0.3004(5) -0.1343(2) 0.8579(3) 0.0582(14) Uani 1 1 d D . .
C243 C 0.2607(6) -0.1818(3) 0.8845(4) 0.0840(18) Uani 1 1 d D A .
H243 H 0.1773 -0.1846 0.8803 0.101 Uiso 1 1 calc R . .
C244 C 0.3392(9) -0.2252(3) 0.9170(5) 0.110(2) Uani 1 1 d D . .
H244 H 0.3095 -0.2576 0.9342 0.132 Uiso 1 1 calc R A .
C245 C 0.4591(8) -0.2218(3) 0.9246(4) 0.104(2) Uani 1 1 d D A .
H245 H 0.5136 -0.2516 0.9476 0.124 Uiso 1 1 calc R . .
C246 C 0.5006(6) -0.1751(3) 0.8988(5) 0.100(2) Uani 1 1 d D . .
H246 H 0.5844 -0.1723 0.9039 0.120 Uiso 1 1 calc R A .
C247 C 0.4202(6) -0.1317(2) 0.8649(4) 0.0819(18) Uani 1 1 d D A .
H247 H 0.4496 -0.0995 0.8463 0.098 Uiso 1 1 calc R . .
N250 N -0.1401(3) 0.0159(2) 0.6428(3) 0.0607(12) Uani 1 1 d D . .
H250 H -0.211(2) 0.017(2) 0.630(3) 0.073 Uiso 1 1 d D . .
C251 C -0.1028(5) -0.0350(2) 0.6136(3) 0.0616(17) Uani 1 1 d D A .
H25A H -0.1541 -0.0646 0.6234 0.074 Uiso 1 1 calc R . .
H25B H -0.0154 -0.0425 0.6537 0.074 Uiso 1 1 calc R . .
C252 C -0.1153(4) -0.0352(2) 0.5123(3) 0.0482(13) Uani 1 1 d D . .
C253 C -0.1183(5) -0.0841(3) 0.4672(4) 0.0648(17) Uani 1 1 d D A .
H253 H -0.1173 -0.1174 0.4986 0.078 Uiso 1 1 calc R . .
C254 C -0.1229(6) -0.0842(3) 0.3761(4) 0.083(2) Uani 1 1 d D . .
H254 H -0.1240 -0.1178 0.3457 0.100 Uiso 1 1 calc R A .
C255 C -0.1259(6) -0.0370(3) 0.3288(4) 0.0862(19) Uani 1 1 d D A .
H255 H -0.1291 -0.0380 0.2663 0.103 Uiso 1 1 calc R . .
C256 C -0.1243(5) 0.0115(3) 0.3720(4) 0.0737(16) Uani 1 1 d D . .
H256 H -0.1276 0.0446 0.3396 0.088 Uiso 1 1 calc R A .
C257 C -0.1176(5) 0.0115(3) 0.4634(4) 0.0580(15) Uani 1 1 d D A .
H257 H -0.1145 0.0453 0.4937 0.070 Uiso 1 1 calc R . .
N260 N -0.0477(7) -0.0445(3) 0.9472(6) 0.056(2) Uiso 0.543(8) 1 d PD A 1
H260 H -0.1256 -0.0519 0.9129 0.067 Uiso 0.543(8) 1 calc PR A 1
C261 C 0.0220(8) -0.0819(4) 1.0201(7) 0.060(3) Uiso 0.543(8) 1 d PD A 1
H26A H 0.0876 -0.0616 1.0696 0.072 Uiso 0.543(8) 1 calc PR A 1
H26B H 0.0633 -0.1086 0.9934 0.072 Uiso 0.543(8) 1 calc PR A 1
C262 C -0.0546(10) -0.1122(5) 1.0645(9) 0.067(4) Uiso 0.543(8) 1 d PD A 1
C263 C -0.1711(10) -0.0946(5) 1.0525(9) 0.073(4) Uiso 0.543(8) 1 d PD A 1
H263 H -0.1960 -0.0602 1.0237 0.087 Uiso 0.543(8) 1 calc PR A 1
C264 C -0.2558(12) -0.1229(5) 1.0790(9) 0.064(4) Uiso 0.543(8) 1 d PD A 1
H264 H -0.3427 -0.1170 1.0520 0.077 Uiso 0.543(8) 1 calc PR A 1
C265 C -0.2032(11) -0.1591(6) 1.1459(9) 0.073(4) Uiso 0.543(8) 1 d PD A 1
H265 H -0.2473 -0.1716 1.1830 0.088 Uiso 0.543(8) 1 calc PR A 1
C266 C -0.0859(13) -0.1790(6) 1.1629(10) 0.078(5) Uiso 0.543(8) 1 d PD A 1
H266 H -0.0566 -0.2089 1.2041 0.094 Uiso 0.543(8) 1 calc PR A 1
C267 C -0.0095(13) -0.1563(6) 1.1213(11) 0.078(6) Uiso 0.543(8) 1 d PD A 1
H267 H 0.0702 -0.1708 1.1317 0.094 Uiso 0.543(8) 1 calc PR A 1
N460 N -0.0630(9) -0.0615(4) 0.9040(8) 0.066(3) Uiso 0.457(8) 1 d PD A 2
H460 H -0.1321 -0.0690 0.8566 0.079 Uiso 0.457(8) 1 calc PR A 2
C461 C -0.0046(11) -0.1033(5) 0.9695(9) 0.071(4) Uiso 0.457(8) 1 d PD A 2
H46A H 0.0804 -0.0912 1.0081 0.086 Uiso 0.457(8) 1 calc PR A 2
H46B H 0.0032 -0.1356 0.9340 0.086 Uiso 0.457(8) 1 calc PR A 2
C462 C -0.0675(10) -0.1200(5) 1.0340(9) 0.050(4) Uiso 0.457(8) 1 d PD A 2
C463 C -0.1889(11) -0.1073(6) 1.0207(9) 0.067(4) Uiso 0.457(8) 1 d PD A 2
H463 H -0.2437 -0.0888 0.9671 0.080 Uiso 0.457(8) 1 calc PR A 2
C464 C -0.2244(18) -0.1255(8) 1.0983(12) 0.099(8) Uiso 0.457(8) 1 d PD A 2
H464 H -0.2849 -0.1059 1.1133 0.118 Uiso 0.457(8) 1 calc PR A 2
C465 C -0.1703(17) -0.1706(7) 1.1493(12) 0.092(6) Uiso 0.457(8) 1 d PD A 2
H465 H -0.2136 -0.1919 1.1785 0.110 Uiso 0.457(8) 1 calc PR A 2
C466 C -0.0535(17) -0.1844(8) 1.1571(13) 0.100(8) Uiso 0.457(8) 1 d PD A 2
H466 H -0.0077 -0.2116 1.1998 0.120 Uiso 0.457(8) 1 calc PR A 2
C467 C -0.0048(14) -0.1576(6) 1.1009(12) 0.069(6) Uiso 0.457(8) 1 d PD A 2
H467 H 0.0785 -0.1655 1.1087 0.083 Uiso 0.457(8) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P11 N11 P12 125.4(2) . . ?
N11 P11 N13 115.31(19) . . ?
N11 P11 N110 107.7(2) . . ?
N13 P11 N110 115.5(2) . . ?
N11 P11 N140 113.7(2) . . ?
N13 P11 N140 104.6(2) . . ?
N110 P11 N140 99.0(3) . . ?
P13 N12 P12 124.6(2) . . ?
N12 P12 N11 114.2(2) . . ?
N12 P12 N120 105.1(2) . . ?
N11 P12 N120 116.2(2) . . ?
N12 P12 N150 116.8(2) . . ?
N11 P12 N150 105.1(2) . . ?
N120 P12 N150 98.9(2) . . ?
P11 N13 P13 122.8(2) . . ?
N12 P13 N13 117.2(2) . . ?
N12 P13 N130 114.3(3) . . ?
N13 P13 N130 103.8(2) . . ?
N12 P13 N160 103.6(2) . . ?
N13 P13 N160 115.4(3) . . ?
N130 P13 N160 101.9(3) . . ?
P22 N21 P21 126.0(2) . . ?
N23 P21 N21 114.0(2) . . ?
N23 P21 N210 115.7(2) . . ?
N21 P21 N210 105.5(2) . . ?
N23 P21 N240 106.3(2) . . ?
N21 P21 N240 115.7(2) . . ?
N210 P21 N240 99.0(2) . . ?
P43 N22 P22 125.4(3) . . ?
P43 N22 P23 14.5(2) . . ?
P22 N22 P23 122.0(3) . . ?
N22 P22 N21 114.3(2) . . ?
N22 P22 N250 115.2(2) . . ?
N21 P22 N250 107.96(19) . . ?
N22 P22 N220 105.3(2) . . ?
N21 P22 N220 114.3(2) . . ?
N250 P22 N220 98.9(2) . . ?
P23 N23 P21 125.1(3) . . ?
P23 N23 P43 13.2(2) . . ?
P21 N23 P43 123.7(3) . . ?
N23 P23 N230 102.5(4) . . ?
N23 P23 N22 118.0(3) . . ?
N230 P23 N22 119.5(4) . . ?
N23 P23 N260 110.9(4) . . ?
N230 P23 N260 102.3(4) . . ?
N22 P23 N260 102.6(4) . . ?
N22 P43 N460 108.9(4) . . ?
N22 P43 N430 109.5(5) . . ?
N460 P43 N430 102.4(6) . . ?
N22 P43 N23 112.2(3) . . ?
N460 P43 N23 114.0(4) . . ?
N430 P43 N23 109.4(5) . . ?
C111 N110 P11 123.5(3) . . ?
N110 C111 C112 114.2(4) . . ?
C117 C112 C113 117.9(4) . . ?
C117 C112 C111 122.3(4) . . ?
C113 C112 C111 119.7(5) . . ?
C114 C113 C112 121.2(5) . . ?
C115 C114 C113 120.0(6) . . ?
C116 C115 C114 119.1(6) . . ?
C115 C116 C117 120.8(6) . . ?
C112 C117 C116 121.1(5) . . ?
C121 N120 P12 121.4(3) . . ?
N120 C121 C122 114.3(4) . . ?
C123 C122 C127 117.3(5) . . ?
C123 C122 C121 118.8(5) . . ?
C127 C122 C121 123.8(5) . . ?
C124 C123 C122 122.3(6) . . ?
C125 C124 C123 119.9(7) . . ?
C124 C125 C126 120.1(7) . . ?
C125 C126 C127 119.0(6) . . ?
C122 C127 C126 121.3(6) . . ?
C131 N130 P13 121.2(4) . . ?
N130 C131 C132 112.7(5) . . ?
C133 C132 C137 118.3(6) . . ?
C133 C132 C131 123.0(6) . . ?
C137 C132 C131 118.6(6) . . ?
C132 C133 C134 121.8(6) . . ?
C135 C134 C133 119.8(7) . . ?
C136 C135 C134 118.9(8) . . ?
C135 C136 C137 122.1(8) . . ?
C132 C137 C136 118.9(7) . . ?
C341 N140 C141 23.6(8) . . ?
C341 N140 P11 130.6(8) . . ?
C141 N140 P11 112.4(5) . . ?
C142 C141 N140 118.6(8) . . ?
C143 C142 C147 118.7(9) . . ?
C143 C142 C141 120.2(9) . . ?
C147 C142 C141 121.1(10) . . ?
C142 C143 C144 123.0(10) . . ?
C145 C144 C143 118.2(11) . . ?
C146 C145 C144 122.3(12) . . ?
C145 C146 C147 117.5(14) . . ?
C142 C147 C146 120.1(11) . . ?
N140 C341 C342 111.4(11) . . ?
C343 C342 C347 122.3(14) . . ?
C343 C342 C341 119.7(14) . . ?
C347 C342 C341 117.5(13) . . ?
C342 C343 C344 122.2(16) . . ?
C345 C344 C343 110.4(18) . . ?
C344 C345 C346 131.6(19) . . ?
C345 C346 C347 113.6(17) . . ?
C342 C347 C346 117.8(15) . . ?
C151 N150 P12 124.2(4) . . ?
N150 C151 C152 116.8(5) . . ?
C157 C152 C153 118.2(6) . . ?
C157 C152 C151 124.1(6) . . ?
C153 C152 C151 117.7(7) . . ?
C154 C153 C152 118.9(8) . . ?
C155 C154 C153 122.3(9) . . ?
C154 C155 C156 119.4(9) . . ?
C155 C156 C157 119.1(8) . . ?
C152 C157 C156 122.0(8) . . ?
C161 N160 P13 125.0(3) . . ?
N160 C161 C162 111.1(4) . . ?
C163 C162 C167 119.0(5) . . ?
C163 C162 C161 120.6(5) . . ?
C167 C162 C161 120.4(5) . . ?
C162 C163 C164 118.9(6) . . ?
C165 C164 C163 120.5(7) . . ?
C166 C165 C164 120.8(7) . . ?
C165 C166 C167 119.4(7) . . ?
C166 C167 C162 121.4(6) . . ?
C211 N210 P21 124.0(4) . . ?
N210 C211 C212 117.2(5) . . ?
C217 C212 C213 118.9(6) . . ?
C217 C212 C211 122.7(6) . . ?
C213 C212 C211 118.4(5) . . ?
C212 C213 C214 121.7(6) . . ?
C215 C214 C213 118.9(8) . . ?
C216 C215 C214 119.6(8) . . ?
C215 C216 C217 121.4(7) . . ?
C212 C217 C216 119.5(7) . . ?
C221 N220 C421 13.3(12) . . ?
C221 N220 P22 116.8(7) . . ?
C421 N220 P22 122.5(7) . . ?
N220 C221 C222 108.0(9) . . ?
C223 C222 C227 121.5(10) . . ?
C223 C222 C221 112.0(10) . . ?
C227 C222 C221 126.5(9) . . ?
C222 C223 C224 123.2(10) . . ?
C225 C224 C223 112.4(10) . . ?
C226 C225 C224 126.7(11) . . ?
C225 C226 C227 117.6(10) . . ?
C222 C227 C226 118.6(9) . . ?
C422 C421 N220 116.7(9) . . ?
C423 C422 C427 117.8(10) . . ?
C423 C422 C421 122.0(11) . . ?
C427 C422 C421 120.2(10) . . ?
C422 C423 C424 116.7(12) . . ?
C425 C424 C423 122.0(13) . . ?
C426 C425 C424 124.6(13) . . ?
C425 C426 C427 110.7(12) . . ?
C422 C427 C426 127.7(12) . . ?
C231 N230 P23 121.0(6) . . ?
N230 C231 C232 106.6(8) . . ?
C233 C232 C237 118.7(12) . . ?
C233 C232 C231 121.9(11) . . ?
C237 C232 C231 116.9(9) . . ?
C232 C233 C234 120.6(13) . . ?
C235 C234 C233 115.6(12) . . ?
C236 C235 C234 124.0(11) . . ?
C235 C236 C237 119.4(11) . . ?
C236 C237 C232 117.3(12) . . ?
C431 N430 P43 122.2(9) . . ?
N430 C431 C432 115.1(10) . . ?
C433 C432 C437 113.1(12) . . ?
C433 C432 C431 118.6(12) . . ?
C437 C432 C431 128.2(12) . . ?
C432 C433 C434 124.9(14) . . ?
C435 C434 C433 116.2(13) . . ?
C434 C435 C436 122.2(13) . . ?
C435 C436 C437 118.7(13) . . ?
C432 C437 C436 120.2(13) . . ?
C241 N240 P21 119.7(3) . . ?
N240 C241 C242 114.1(4) . . ?
C247 C242 C243 117.7(5) . . ?
C247 C242 C241 123.0(5) . . ?
C243 C242 C241 119.3(5) . . ?
C244 C243 C242 121.4(6) . . ?
C245 C244 C243 120.3(7) . . ?
C244 C245 C246 119.4(7) . . ?
C245 C246 C247 120.0(7) . . ?
C242 C247 C246 121.3(6) . . ?
C251 N250 P22 123.9(3) . . ?
N250 C251 C252 113.4(4) . . ?
C257 C252 C253 117.7(5) . . ?
C257 C252 C251 122.5(4) . . ?
C253 C252 C251 119.7(5) . . ?
C254 C253 C252 119.6(5) . . ?
C255 C254 C253 121.4(6) . . ?
C254 C255 C256 119.7(6) . . ?
C255 C256 C257 118.7(6) . . ?
C252 C257 C256 122.8(5) . . ?
C261 N260 P23 122.0(6) . . ?
N260 C261 C262 114.5(8) . . ?
C263 C262 C267 117.5(10) . . ?
C263 C262 C261 120.2(9) . . ?
C267 C262 C261 122.2(10) . . ?
C262 C263 C264 125.1(10) . . ?
C265 C264 C263 113.3(11) . . ?
C264 C265 C266 121.6(11) . . ?
C265 C266 C267 121.7(11) . . ?
C262 C267 C266 117.0(11) . . ?
C461 N460 P43 122.6(9) . . ?
N460 C461 C462 116.6(9) . . ?
C467 C462 C463 119.3(10) . . ?
C467 C462 C461 115.5(10) . . ?
C463 C462 C461 124.4(10) . . ?
C462 C463 C464 113.0(11) . . ?
C465 C464 C463 120.2(14) . . ?
C466 C465 C464 118.9(14) . . ?
C465 C466 C467 117.2(13) . . ?
C466 C467 C462 124.8(13) . . ?
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
N11 P11 1.596(4) . ?
N11 P12 1.610(4) . ?
P11 N13 1.596(4) . ?
P11 N110 1.640(4) . ?
P11 N140 1.651(5) . ?
N12 P13 1.581(4) . ?
N12 P12 1.584(4) . ?
P12 N120 1.627(4) . ?
P12 N150 1.653(5) . ?
N13 P13 1.602(4) . ?
P13 N130 1.637(5) . ?
P13 N160 1.645(4) . ?
N21 P22 1.601(4) . ?
N21 P21 1.599(4) . ?
P21 N23 1.579(4) . ?
P21 N210 1.643(5) . ?
P21 N240 1.649(5) . ?
N22 P43 1.559(6) . ?
N22 P22 1.582(4) . ?
N22 P23 1.636(5) . ?
P22 N250 1.639(4) . ?
P22 N220 1.662(5) . ?
N23 P23 1.510(5) . ?
N23 P43 1.691(6) . ?
P23 N230 1.613(7) . ?
P23 N260 1.672(8) . ?
P43 N460 1.625(9) . ?
P43 N430 1.661(9) . ?
N110 C111 1.455(6) . ?
C111 C112 1.495(5) . ?
C112 C117 1.370(7) . ?
C112 C113 1.385(7) . ?
C113 C114 1.381(7) . ?
C114 C115 1.379(8) . ?
C115 C116 1.364(8) . ?
C116 C117 1.381(6) . ?
N120 C121 1.457(6) . ?
C121 C122 1.504(6) . ?
C122 C123 1.371(7) . ?
C122 C127 1.369(6) . ?
C123 C124 1.359(8) . ?
C124 C125 1.356(9) . ?
C125 C126 1.371(8) . ?
C126 C127 1.392(7) . ?
N130 C131 1.459(7) . ?
C131 C132 1.503(7) . ?
C132 C133 1.359(7) . ?
C132 C137 1.363(7) . ?
C133 C134 1.381(8) . ?
C134 C135 1.350(9) . ?
C135 C136 1.341(9) . ?
C136 C137 1.395(9) . ?
N140 C341 1.362(11) . ?
N140 C141 1.555(10) . ?
C141 C142 1.457(10) . ?
C142 C143 1.362(11) . ?
C142 C147 1.366(11) . ?
C143 C144 1.341(10) . ?
C144 C145 1.382(13) . ?
C145 C146 1.347(13) . ?
C146 C147 1.430(13) . ?
C341 C342 1.518(12) . ?
C342 C343 1.374(13) . ?
C342 C347 1.371(13) . ?
C343 C344 1.417(15) . ?
C344 C345 1.342(15) . ?
C345 C346 1.359(15) . ?
C346 C347 1.438(15) . ?
N150 C151 1.455(7) . ?
C151 C152 1.496(7) . ?
C152 C157 1.363(7) . ?
C152 C153 1.393(8) . ?
C153 C154 1.390(9) . ?
C154 C155 1.346(10) . ?
C155 C156 1.369(9) . ?
C156 C157 1.396(8) . ?
N160 C161 1.444(6) . ?
C161 C162 1.517(6) . ?
C162 C163 1.364(7) . ?
C162 C167 1.379(7) . ?
C163 C164 1.398(8) . ?
C164 C165 1.355(9) . ?
C165 C166 1.344(9) . ?
C166 C167 1.367(7) . ?
N210 C211 1.453(6) . ?
C211 C212 1.516(6) . ?
C212 C217 1.361(7) . ?
C212 C213 1.369(7) . ?
C213 C214 1.384(8) . ?
C214 C215 1.372(9) . ?
C215 C216 1.350(9) . ?
C216 C217 1.393(8) . ?
N220 C221 1.533(12) . ?
N220 C421 1.398(11) . ?
C221 C222 1.548(12) . ?
C222 C223 1.386(10) . ?
C222 C227 1.350(11) . ?
C223 C224 1.397(12) . ?
C224 C225 1.390(12) . ?
C225 C226 1.370(12) . ?
C226 C227 1.408(10) . ?
C421 C422 1.502(12) . ?
C422 C423 1.364(12) . ?
C422 C427 1.370(12) . ?
C423 C424 1.396(13) . ?
C424 C425 1.371(14) . ?
C425 C426 1.351(13) . ?
C426 C427 1.412(12) . ?
N230 C231 1.496(10) . ?
C231 C232 1.505(11) . ?
C232 C233 1.355(12) . ?
C232 C237 1.404(12) . ?
C233 C234 1.421(12) . ?
C234 C235 1.366(13) . ?
C235 C236 1.349(13) . ?
C236 C237 1.390(11) . ?
N430 C431 1.458(12) . ?
C431 C432 1.529(12) . ?
C432 C433 1.382(13) . ?
C432 C437 1.387(12) . ?
C433 C434 1.388(13) . ?
C434 C435 1.357(14) . ?
C435 C436 1.360(14) . ?
C436 C437 1.422(13) . ?
N240 C241 1.452(6) . ?
C241 C242 1.500(7) . ?
C242 C247 1.358(7) . ?
C242 C243 1.376(7) . ?
C243 C244 1.375(8) . ?
C244 C245 1.357(8) . ?
C245 C246 1.364(8) . ?
C246 C247 1.389(7) . ?
N250 C251 1.453(7) . ?
C251 C252 1.510(6) . ?
C252 C257 1.373(7) . ?
C252 C253 1.387(7) . ?
C253 C254 1.383(6) . ?
C254 C255 1.368(8) . ?
C255 C256 1.367(8) . ?
C256 C257 1.380(6) . ?
N260 C261 1.446(9) . ?
C261 C262 1.508(11) . ?
C262 C263 1.368(11) . ?
C262 C267 1.372(11) . ?
C263 C264 1.388(11) . ?
C264 C265 1.327(12) . ?
C265 C266 1.379(13) . ?
C266 C267 1.392(13) . ?
N460 C461 1.424(11) . ?
C461 C462 1.495(11) . ?
C462 C467 1.376(12) . ?
C462 C463 1.385(11) . ?
C463 C464 1.472(13) . ?
C464 C465 1.373(14) . ?
C465 C466 1.361(14) . ?
C466 C467 1.369(13) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N110 H110 N22 0.78(2) 2.29(2) 3.071(5) 173(5) 1_655
N120 H120 N21 0.78(2) 2.32(2) 3.087(5) 168(5) .
N240 H240 N11 0.79(2) 2.41(2) 3.194(5) 174(5) .
N250 H250 N13 0.77(2) 2.35(3) 3.104(5) 164(5) 1_455
