#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/25/7012599.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_7012599
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            'C52 H68 N9 O P3'
_chemical_formula_weight         928.06
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 111.0730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.828(3)
_cell_length_b                   12.5140(10)
_cell_length_c                   25.588(2)
_cell_measurement_temperature    150(2)
_cell_volume                     10107.6(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20873
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         8915
_refine_ls_number_restraints     191
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0425
_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)+(0.0608P)²+0.8445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                6905
_reflns_number_total             8915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212308h.txt
_cod_data_source_block           P5
_cod_original_cell_volume        10107.5(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7012599
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
N1 N 0.22076(5) 0.96708(11) 0.24064(6) 0.0207(3) Uani 1 1 d . . .
P1 P 0.212397(15) 0.85325(4) 0.210131(19) 0.01837(13) Uani 1 1 d . . .
N2 N 0.25950(5) 0.86704(11) 0.33926(6) 0.0208(3) Uani 1 1 d . . .
P2 P 0.251240(15) 0.97640(4) 0.305182(19) 0.01873(13) Uani 1 1 d . . .
N3 N 0.21338(5) 0.75085(11) 0.24853(6) 0.0192(3) Uani 1 1 d . . .
P3 P 0.245440(15) 0.75159(4) 0.312177(19) 0.01857(13) Uani 1 1 d . . .
N10 N 0.24606(5) 0.82407(12) 0.17917(6) 0.0230(4) Uani 1 1 d D . .
H10 H 0.2558(6) 0.7654(12) 0.1834(8) 0.028 Uiso 1 1 d D . .
C11 C 0.25427(6) 0.89159(15) 0.13786(7) 0.0253(4) Uani 1 1 d . . .
H11A H 0.2851 0.8908 0.1452 0.030 Uiso 1 1 calc R . .
H11B H 0.2463 0.9660 0.1429 0.030 Uiso 1 1 calc R . .
C12 C 0.23059(7) 0.85844(16) 0.07700(8) 0.0307(5) Uani 1 1 d . . .
H12A H 0.2379 0.7837 0.0715 0.037 Uiso 1 1 calc R . .
H12B H 0.1997 0.8619 0.0687 0.037 Uiso 1 1 calc R . .
C13 C 0.24188(6) 0.93043(16) 0.03748(7) 0.0273(5) Uani 1 1 d . . .
C14 C 0.27505(7) 0.90662(18) 0.01973(8) 0.0342(5) Uani 1 1 d . . .
H14 H 0.2903 0.8418 0.0314 0.041 Uiso 1 1 calc R . .
C15 C 0.28638(8) 0.9762(2) -0.01485(9) 0.0444(6) Uani 1 1 d . . .
H15 H 0.3091 0.9584 -0.0269 0.053 Uiso 1 1 calc R . .
C16 C 0.26479(9) 1.0706(2) -0.03168(9) 0.0493(7) Uani 1 1 d . . .
H16 H 0.2725 1.1181 -0.0554 0.059 Uiso 1 1 calc R . .
C17 C 0.23228(9) 1.0959(2) -0.01423(9) 0.0501(7) Uani 1 1 d . . .
H17 H 0.2176 1.1616 -0.0255 0.060 Uiso 1 1 calc R . .
C18 C 0.22050(7) 1.02613(18) 0.01988(8) 0.0385(5) Uani 1 1 d . . .
H18 H 0.1975 1.0442 0.0313 0.046 Uiso 1 1 calc R . .
N20 N 0.29702(5) 1.03497(12) 0.31699(7) 0.0241(4) Uani 1 1 d D . .
H20 H 0.2956(6) 1.0923(13) 0.3034(8) 0.029 Uiso 1 1 d D . .
C21 C 0.33565(6) 0.97782(15) 0.32093(8) 0.0263(4) Uani 1 1 d . . .
H21A H 0.3316 0.9006 0.3257 0.032 Uiso 1 1 calc R . .
H21B H 0.3592 1.0028 0.3545 0.032 Uiso 1 1 calc R . .
C22 C 0.34779(7) 0.9934(2) 0.26983(9) 0.0394(6) Uani 1 1 d . . .
H22A H 0.3249 0.9647 0.2365 0.047 Uiso 1 1 calc R . .
H22B H 0.3503 1.0709 0.2638 0.047 Uiso 1 1 calc R . .
C23 C 0.38859(7) 0.93976(17) 0.27533(8) 0.0321(5) Uani 1 1 d . . .
C24 C 0.42742(8) 0.9855(2) 0.30622(10) 0.0531(7) Uani 1 1 d . . .
H24 H 0.4283 1.0539 0.3227 0.064 Uiso 1 1 calc R . .
C25 C 0.46505(9) 0.9319(4) 0.31319(14) 0.0829(12) Uani 1 1 d . . .
H25 H 0.4915 0.9631 0.3347 0.100 Uiso 1 1 calc R . .
C26 C 0.46372(13) 0.8334(4) 0.28870(16) 0.0976(15) Uani 1 1 d . . .
H26 H 0.4893 0.7966 0.2935 0.117 Uiso 1 1 calc R . .
C27 C 0.42672(12) 0.7894(3) 0.25834(12) 0.0774(11) Uani 1 1 d . . .
H27 H 0.4261 0.7217 0.2413 0.093 Uiso 1 1 calc R . .
C28 C 0.38934(8) 0.8414(2) 0.25149(9) 0.0449(6) Uani 1 1 d . . .
H28 H 0.3633 0.8085 0.2297 0.054 Uiso 1 1 calc R . .
N30 N 0.28833(5) 0.68371(12) 0.31845(6) 0.0229(4) Uani 1 1 d D . .
H30 H 0.2837(6) 0.6290(13) 0.3011(8) 0.027 Uiso 1 1 d D . .
C31 C 0.32658(6) 0.68382(15) 0.36890(8) 0.0245(4) Uani 1 1 d . . .
H31A H 0.3246 0.6266 0.3946 0.029 Uiso 1 1 calc R . .
H31B H 0.3291 0.7531 0.3885 0.029 Uiso 1 1 calc R . .
C32 C 0.36527(6) 0.66602(16) 0.35362(8) 0.0281(5) Uani 1 1 d . . .
H32A H 0.3620 0.5973 0.3333 0.034 Uiso 1 1 calc R . .
H32B H 0.3667 0.7235 0.3278 0.034 Uiso 1 1 calc R . .
C33 C 0.40637(6) 0.66395(15) 0.40304(8) 0.0258(4) Uani 1 1 d . . .
C34 C 0.43718(7) 0.74100(17) 0.40961(9) 0.0340(5) Uani 1 1 d . . .
H34 H 0.4319 0.7977 0.3833 0.041 Uiso 1 1 calc R . .
C35 C 0.47549(7) 0.73685(18) 0.45383(10) 0.0405(6) Uani 1 1 d . . .
H35 H 0.4963 0.7902 0.4576 0.049 Uiso 1 1 calc R . .
C36 C 0.48356(7) 0.65594(19) 0.49230(10) 0.0428(6) Uani 1 1 d . . .
H36 H 0.5100 0.6528 0.5225 0.051 Uiso 1 1 calc R . .
C37 C 0.45314(7) 0.57887(19) 0.48710(9) 0.0409(6) Uani 1 1 d . . .
H37 H 0.4586 0.5231 0.5140 0.049 Uiso 1 1 calc R . .
C38 C 0.41474(7) 0.58271(16) 0.44277(9) 0.0323(5) Uani 1 1 d . . .
H38 H 0.3939 0.5295 0.4394 0.039 Uiso 1 1 calc R . .
N40 N 0.16620(5) 0.86643(12) 0.15846(7) 0.0237(4) Uani 1 1 d D . .
H40 H 0.1495(6) 0.8982(15) 0.1678(8) 0.028 Uiso 1 1 d D . .
C41 C 0.14713(6) 0.76922(15) 0.12745(8) 0.0268(4) Uani 1 1 d . . .
H41A H 0.1357 0.7252 0.1508 0.032 Uiso 1 1 calc R . .
H41B H 0.1694 0.7270 0.1203 0.032 Uiso 1 1 calc R . .
C42 C 0.11181(6) 0.79288(16) 0.07196(8) 0.0312(5) Uani 1 1 d . . .
H42A H 0.0899 0.8378 0.0783 0.037 Uiso 1 1 calc R . .
H42B H 0.1233 0.8322 0.0470 0.037 Uiso 1 1 calc R . .
C43 C 0.09271(6) 0.68862(16) 0.04523(8) 0.0318(5) Uani 1 1 d . . .
C44 C 0.10526(8) 0.64058(19) 0.00511(10) 0.0454(6) Uani 1 1 d . . .
H44 H 0.1244 0.6765 -0.0084 0.054 Uiso 1 1 calc R . .
C45 C 0.09005(9) 0.5401(2) -0.01568(11) 0.0576(7) Uani 1 1 d . . .
H45 H 0.0986 0.5081 -0.0436 0.069 Uiso 1 1 calc R . .
C46 C 0.06279(9) 0.4871(2) 0.00386(11) 0.0536(7) Uani 1 1 d . . .
H46 H 0.0526 0.4182 -0.0102 0.064 Uiso 1 1 calc R . .
C47 C 0.05018(7) 0.53354(19) 0.04365(10) 0.0450(6) Uani 1 1 d . . .
H47 H 0.0314 0.4967 0.0574 0.054 Uiso 1 1 calc R . .
C48 C 0.06479(7) 0.63398(17) 0.06382(9) 0.0380(5) Uani 1 1 d . . .
H48 H 0.0555 0.6661 0.0910 0.046 Uiso 1 1 calc R . .
N50 N 0.22940(5) 1.07044(12) 0.33237(6) 0.0220(4) Uani 1 1 d D . .
H50 H 0.2463(6) 1.0812(16) 0.3639(6) 0.026 Uiso 1 1 d D . .
C51 C 0.18624(6) 1.05626(16) 0.33223(8) 0.0279(5) Uani 1 1 d . . .
H51A H 0.1818 0.9808 0.3404 0.033 Uiso 1 1 calc R . .
H51B H 0.1653 1.0744 0.2949 0.033 Uiso 1 1 calc R . .
C52 C 0.18002(6) 1.12847(16) 0.37631(8) 0.0307(5) Uani 1 1 d . . .
H52A H 0.2014 1.1092 0.4132 0.037 Uiso 1 1 calc R . .
H52B H 0.1858 1.2030 0.3682 0.037 Uiso 1 1 calc R . .
C53 C 0.13682(7) 1.12459(17) 0.38074(8) 0.0309(5) Uani 1 1 d . . .
C54 C 0.11408(7) 1.21759(19) 0.37876(9) 0.0395(5) Uani 1 1 d . . .
H54 H 0.1258 1.2842 0.3739 0.047 Uiso 1 1 calc R . .
C55 C 0.07461(8) 1.2153(2) 0.38372(10) 0.0504(7) Uani 1 1 d . . .
H55 H 0.0596 1.2799 0.3824 0.060 Uiso 1 1 calc R . .
C56 C 0.05734(8) 1.1198(2) 0.39055(11) 0.0565(7) Uani 1 1 d . . .
H56 H 0.0301 1.1179 0.3935 0.068 Uiso 1 1 calc R . .
C57 C 0.07939(9) 1.0269(2) 0.39313(13) 0.0642(8) Uani 1 1 d . . .
H57 H 0.0676 0.9606 0.3982 0.077 Uiso 1 1 calc R . .
C58 C 0.11889(8) 1.02965(19) 0.38837(11) 0.0490(6) Uani 1 1 d . . .
H58 H 0.1340 0.9648 0.3904 0.059 Uiso 1 1 calc R . .
N60 N 0.22192(5) 0.68150(12) 0.34765(6) 0.0235(4) Uani 1 1 d D . .
H60 H 0.2387(6) 0.6564(16) 0.3748(7) 0.028 Uiso 1 1 d D . .
C61 C 0.18123(6) 0.71234(15) 0.35022(8) 0.0268(4) Uani 1 1 d . . .
H61A H 0.1616 0.7317 0.3123 0.032 Uiso 1 1 calc R . .
H61B H 0.1850 0.7759 0.3746 0.032 Uiso 1 1 calc R . .
C62 C 0.16231(7) 0.62144(17) 0.37313(9) 0.0352(5) Uani 1 1 d . . .
H62A H 0.1583 0.5584 0.3484 0.042 Uiso 1 1 calc R . .
H62B H 0.1824 0.6013 0.4107 0.042 Uiso 1 1 calc R . .
C63 C 0.12055(7) 0.65133(16) 0.37723(9) 0.0345(5) Uani 1 1 d . . .
C64 C 0.11883(8) 0.70679(19) 0.42324(11) 0.0486(6) Uani 1 1 d . . .
H64 H 0.1445 0.7248 0.4527 0.058 Uiso 1 1 calc R . .
C65 C 0.08125(11) 0.7361(2) 0.42730(14) 0.0660(8) Uani 1 1 d . . .
H65 H 0.0810 0.7728 0.4597 0.079 Uiso 1 1 calc R . .
C66 C 0.04419(11) 0.7133(3) 0.38545(16) 0.0717(9) Uani 1 1 d . . .
H66 H 0.0181 0.7353 0.3882 0.086 Uiso 1 1 calc R . .
C67 C 0.04428(9) 0.6580(3) 0.33881(14) 0.0718(9) Uani 1 1 d . . .
H67 H 0.0183 0.6415 0.3095 0.086 Uiso 1 1 calc R . .
C68 C 0.08278(8) 0.6263(2) 0.33490(11) 0.0523(7) Uani 1 1 d . . .
H68 H 0.0829 0.5875 0.3031 0.063 Uiso 1 1 calc R . .
O1 O 0.0870(2) 0.9202(7) 0.1823(3) 0.091(3) Uani 0.465(9) 1 d PDU A 1
C71 C 0.0516(4) 0.9838(12) 0.1708(5) 0.090(3) Uani 0.465(9) 1 d PDU A 1
H71A H 0.0311 0.9681 0.1328 0.108 Uiso 0.465(9) 1 calc PR A 1
H71B H 0.0596 1.0601 0.1724 0.108 Uiso 0.465(9) 1 calc PR A 1
C72 C 0.0324(3) 0.9614(9) 0.2127(5) 0.078(3) Uani 0.465(9) 1 d PDU A 1
H72A H 0.0361 1.0231 0.2382 0.093 Uiso 0.465(9) 1 calc PR A 1
H72B H 0.0017 0.9470 0.1941 0.093 Uiso 0.465(9) 1 calc PR A 1
C73 C 0.0539(3) 0.8684(9) 0.2434(5) 0.083(3) Uani 0.465(9) 1 d PDU A 1
H73A H 0.0358 0.8042 0.2315 0.100 Uiso 0.465(9) 1 calc PR A 1
H73B H 0.0611 0.8789 0.2841 0.100 Uiso 0.465(9) 1 calc PR A 1
C74 C 0.0931(2) 0.8565(6) 0.2301(2) 0.076(3) Uani 0.465(9) 1 d PDU A 1
H74A H 0.1181 0.8812 0.2619 0.091 Uiso 0.465(9) 1 calc PR A 1
H74B H 0.0974 0.7808 0.2222 0.091 Uiso 0.465(9) 1 calc PR A 1
O1' O 0.0693(2) 0.8619(6) 0.1637(2) 0.100(3) Uani 0.535(9) 1 d PRDU A 2
C71' C 0.0425(2) 0.9499(6) 0.1597(2) 0.079(4) Uani 0.535(9) 1 d PRDU A 2
H71C H 0.0124 0.9283 0.1444 0.095 Uiso 0.535(9) 1 d PR A 2
H71D H 0.0473 1.0066 0.1356 0.095 Uiso 0.535(9) 1 d PR A 2
C72' C 0.0551(4) 0.9872(7) 0.2199(4) 0.112(3) Uani 0.535(9) 1 d PDU A 2
H72C H 0.0757 1.0467 0.2274 0.135 Uiso 0.535(9) 1 calc PR A 2
H72D H 0.0299 1.0119 0.2275 0.135 Uiso 0.535(9) 1 calc PR A 2
C73' C 0.0740(4) 0.8960(8) 0.2542(4) 0.090(3) Uani 0.535(9) 1 d PDU A 2
H73C H 0.0557 0.8701 0.2743 0.108 Uiso 0.535(9) 1 calc PR A 2
H73D H 0.1021 0.9146 0.2821 0.108 Uiso 0.535(9) 1 calc PR A 2
C74' C 0.0780(3) 0.8132(6) 0.2144(3) 0.070(2) Uani 0.535(9) 1 d PDU A 2
H74C H 0.1071 0.7835 0.2279 0.083 Uiso 0.535(9) 1 calc PR A 2
H74D H 0.0578 0.7541 0.2111 0.083 Uiso 0.535(9) 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'
O O 0.0106 0.0060 '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
P1 N1 P2 120.12(9) . . ?
N1 P1 N3 116.76(8) . . ?
N1 P1 N10 113.64(8) . . ?
N3 P1 N10 104.57(8) . . ?
N1 P1 N40 104.59(8) . . ?
N3 P1 N40 111.97(8) . . ?
N10 P1 N40 104.84(8) . . ?
P2 N2 P3 124.95(9) . . ?
N2 P2 N1 114.96(8) . . ?
N2 P2 N20 108.36(8) . . ?
N1 P2 N20 115.87(8) . . ?
N2 P2 N50 113.24(8) . . ?
N1 P2 N50 105.25(8) . . ?
N20 P2 N50 97.95(8) . . ?
P3 N3 P1 118.36(9) . . ?
N2 P3 N3 115.70(8) . . ?
N2 P3 N30 108.12(8) . . ?
N3 P3 N30 110.43(8) . . ?
N2 P3 N60 111.56(8) . . ?
N3 P3 N60 105.74(8) . . ?
N30 P3 N60 104.75(8) . . ?
C11 N10 P1 124.51(13) . . ?
N10 C11 C12 114.51(15) . . ?
C13 C12 C11 110.82(16) . . ?
C14 C13 C18 117.90(19) . . ?
C14 C13 C12 121.55(19) . . ?
C18 C13 C12 120.47(19) . . ?
C13 C14 C15 121.0(2) . . ?
C16 C15 C14 120.1(2) . . ?
C17 C16 C15 119.8(2) . . ?
C16 C17 C18 120.4(2) . . ?
C13 C18 C17 120.8(2) . . ?
C21 N20 P2 123.76(13) . . ?
N20 C21 C22 112.95(16) . . ?
C23 C22 C21 112.80(17) . . ?
C28 C23 C24 117.1(2) . . ?
C28 C23 C22 121.5(2) . . ?
C24 C23 C22 121.3(2) . . ?
C23 C24 C25 120.5(3) . . ?
C26 C25 C24 119.6(3) . . ?
C27 C26 C25 120.4(3) . . ?
C26 C27 C28 120.4(3) . . ?
C27 C28 C23 121.9(3) . . ?
C31 N30 P3 123.85(12) . . ?
N30 C31 C32 110.18(15) . . ?
C33 C32 C31 114.15(16) . . ?
C34 C33 C38 118.22(19) . . ?
C34 C33 C32 121.14(18) . . ?
C38 C33 C32 120.63(18) . . ?
C35 C34 C33 121.1(2) . . ?
C36 C35 C34 120.2(2) . . ?
C35 C36 C37 119.9(2) . . ?
C36 C37 C38 120.1(2) . . ?
C37 C38 C33 120.5(2) . . ?
C41 N40 P1 117.05(12) . . ?
N40 C41 C42 112.85(15) . . ?
C43 C42 C41 108.67(16) . . ?
C44 C43 C48 118.1(2) . . ?
C44 C43 C42 121.2(2) . . ?
C48 C43 C42 120.46(19) . . ?
C43 C44 C45 120.5(2) . . ?
C46 C45 C44 120.3(2) . . ?
C47 C46 C45 119.9(2) . . ?
C46 C47 C48 120.0(2) . . ?
C47 C48 C43 121.2(2) . . ?
C51 N50 P2 120.15(12) . . ?
N50 C51 C52 109.23(15) . . ?
C53 C52 C51 115.72(17) . . ?
C58 C53 C54 117.5(2) . . ?
C58 C53 C52 121.75(19) . . ?
C54 C53 C52 120.72(19) . . ?
C53 C54 C55 121.3(2) . . ?
C56 C55 C54 119.9(2) . . ?
C55 C56 C57 119.8(2) . . ?
C56 C57 C58 120.1(3) . . ?
C53 C58 C57 121.4(2) . . ?
C61 N60 P3 122.23(12) . . ?
N60 C61 C62 110.81(16) . . ?
C63 C62 C61 112.17(17) . . ?
C68 C63 C64 118.0(2) . . ?
C68 C63 C62 121.1(2) . . ?
C64 C63 C62 120.8(2) . . ?
C65 C64 C63 121.7(3) . . ?
C66 C65 C64 120.4(3) . . ?
C65 C66 C67 120.0(3) . . ?
C66 C67 C68 119.7(3) . . ?
C63 C68 C67 120.1(3) . . ?
C71 O1 C74 110.7(6) . . ?
O1 C71 C72 108.3(6) . . ?
C73 C72 C71 106.5(7) . . ?
C72 C73 C74 105.7(6) . . ?
O1 C74 C73 106.2(6) . . ?
C74' O1' C71' 109.3(4) . . ?
O1' C71' C72' 103.2(4) . . ?
C73' C72' C71' 106.1(6) . . ?
C72' C73' C74' 105.2(7) . . ?
O1' C74' C73' 107.3(6) . . ?
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
N1 P1 1.5999(15) . ?
N1 P2 1.6062(15) . ?
P1 N3 1.6077(14) . ?
P1 N10 1.6452(16) . ?
P1 N40 1.6527(16) . ?
N2 P2 1.5926(15) . ?
N2 P3 1.5990(15) . ?
P2 N20 1.6402(17) . ?
P2 N50 1.6687(15) . ?
N3 P3 1.5997(15) . ?
P3 N30 1.6386(16) . ?
P3 N60 1.6569(16) . ?
N10 C11 1.456(2) . ?
C11 C12 1.530(3) . ?
C12 C13 1.503(3) . ?
C13 C14 1.386(3) . ?
C13 C18 1.388(3) . ?
C14 C15 1.390(3) . ?
C15 C16 1.374(4) . ?
C16 C17 1.365(4) . ?
C17 C18 1.390(3) . ?
N20 C21 1.461(2) . ?
C21 C22 1.517(3) . ?
C22 C23 1.495(3) . ?
C23 C28 1.378(3) . ?
C23 C24 1.390(3) . ?
C24 C25 1.393(4) . ?
C25 C26 1.376(5) . ?
C26 C27 1.332(5) . ?
C27 C28 1.376(4) . ?
N30 C31 1.463(2) . ?
C31 C32 1.511(3) . ?
C32 C33 1.506(3) . ?
C33 C34 1.385(3) . ?
C33 C38 1.393(3) . ?
C34 C35 1.381(3) . ?
C35 C36 1.370(3) . ?
C36 C37 1.381(3) . ?
C37 C38 1.384(3) . ?
N40 C41 1.469(2) . ?
C41 C42 1.520(3) . ?
C42 C43 1.507(3) . ?
C43 C44 1.382(3) . ?
C43 C48 1.382(3) . ?
C44 C45 1.390(3) . ?
C45 C46 1.368(4) . ?
C46 C47 1.367(3) . ?
C47 C48 1.381(3) . ?
N50 C51 1.469(2) . ?
C51 C52 1.518(3) . ?
C52 C53 1.506(3) . ?
C53 C58 1.379(3) . ?
C53 C54 1.386(3) . ?
C54 C55 1.386(3) . ?
C55 C56 1.369(4) . ?
C56 C57 1.369(4) . ?
C57 C58 1.385(3) . ?
N60 C61 1.454(2) . ?
C61 C62 1.522(3) . ?
C62 C63 1.501(3) . ?
C63 C68 1.382(3) . ?
C63 C64 1.386(3) . ?
C64 C65 1.362(3) . ?
C65 C66 1.355(4) . ?
C66 C67 1.381(4) . ?
C67 C68 1.399(4) . ?
O1 C71 1.380(8) . ?
O1 C74 1.411(8) . ?
C71 C72 1.464(9) . ?
C72 C73 1.445(10) . ?
C73 C74 1.490(10) . ?
O1' C74' 1.367(8) . ?
O1' C71' 1.4070 . ?
C71' C72' 1.516(10) . ?
C72' C73' 1.442(10) . ?
C73' C74' 1.494(10) . ?
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
N10 H10 N50 0.796(14) 2.552(15) 3.321(2) 162.9(19) 4_545
N20 H20 N3 0.791(14) 2.346(15) 3.132(2) 172(2) 4
N30 H30 N1 0.799(14) 2.271(15) 3.065(2) 173(2) 4_545
N40 H40 O1 0.794(14) 2.291(17) 3.029(6) 155(2) .
