#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:09:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179233 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/53/4315325.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_4315325
loop_
_publ_author_name
'Joanne Ledger'
'Ramamoorthy Boomishankar'
'Alexander Steiner'
_publ_section_title
;
 Aqueous Chemistry of Chlorocyclophosphazenes: Phosphates {PO2},
 Phosphamides {P(O)NHR}, and the first Phosphites {PHO} and Pyrophosphates
 {(PO)2O} of These Heterocycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3896
_journal_page_last               3904
_journal_paper_doi               10.1021/ic100076t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C105 H222 K6 N42 O6 P18'
_chemical_formula_weight         2961.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.812(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.7445(18)
_cell_length_b                   15.9190(14)
_cell_length_c                   24.802(2)
_cell_measurement_temperature    100(2)
_cell_volume                     7768.1(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       /w
_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  0.0758
_diffrn_reflns_av_sigmaI/netI    0.0918
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31072
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3156
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.355
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         10059
_refine_ls_number_restraints     266
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0810
_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)+(0.0871P)²+22.9154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.2035
_reflns_number_gt                6961
_reflns_number_total             10059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100076t_si_002_8.cif
_cod_data_source_block           bsr52a
_cod_original_cell_volume        7768.0(12)
_cod_database_code               4315325
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
K1 K 0.48681(8) 0.05266(9) 0.93233(6) 0.0293(4) Uani 1 1 d . . .
K2 K 0.54380(7) 0.20186(9) 1.06016(6) 0.0274(4) Uani 1 1 d . C .
K3 K 0.35910(8) 0.11151(9) 1.04532(6) 0.0302(4) Uani 1 1 d . . .
P11 P 0.66261(9) 0.08293(11) 1.00773(7) 0.0253(4) Uani 1 1 d D . .
H11 H 0.698(2) 0.067(3) 1.0521(15) 0.012(8) Uiso 1 1 d D . .
P12 P 0.70813(9) 0.24238(12) 0.97743(7) 0.0311(5) Uani 1 1 d . C .
P13 P 0.74592(9) 0.10010(12) 0.92129(8) 0.0316(5) Uani 1 1 d . A .
O1 O 0.5931(2) 0.0455(3) 1.01141(17) 0.0280(11) Uani 1 1 d . . .
N11 N 0.7009(3) 0.0453(3) 0.9584(2) 0.0329(15) Uani 1 1 d . . .
N12 N 0.6600(3) 0.1842(3) 1.0095(2) 0.0273(13) Uani 1 1 d . . .
N13 N 0.7457(3) 0.1981(4) 0.9302(2) 0.0353(15) Uani 1 1 d . . .
P21 P 0.45967(9) 0.13667(11) 1.16047(7) 0.0278(5) Uani 1 1 d D . .
H21 H 0.453(3) 0.091(3) 1.2018(16) 0.012(8) Uiso 1 1 d D . .
P22 P 0.38420(9) 0.28239(11) 1.17398(7) 0.0289(5) Uani 1 1 d . . .
P23 P 0.52438(10) 0.29047(12) 1.19091(7) 0.0316(5) Uani 1 1 d . . .
O2 O 0.4688(2) 0.0798(3) 1.11366(17) 0.0287(11) Uani 1 1 d . . .
N21 N 0.5258(3) 0.1931(4) 1.1767(2) 0.0335(14) Uani 1 1 d . C .
N22 N 0.3906(3) 0.1919(3) 1.1492(2) 0.0286(14) Uani 1 1 d . C .
N23 N 0.4519(3) 0.3345(3) 1.1870(2) 0.0317(14) Uani 1 1 d . C .
P31 P 0.39740(10) 0.22981(12) 0.94014(7) 0.0322(5) Uani 1 1 d D C .
H31 H 0.410(3) 0.308(2) 0.938(2) 0.012(8) Uiso 1 1 d D . .
P32 P 0.25729(12) 0.22505(14) 0.90690(8) 0.0451(6) Uani 1 1 d . B .
P33 P 0.35373(11) 0.18505(13) 0.83419(7) 0.0388(5) Uani 1 1 d . . .
O3 O 0.4443(2) 0.1928(3) 0.98467(17) 0.0333(12) Uani 1 1 d . C .
N31 N 0.4105(3) 0.1912(4) 0.8819(2) 0.0481(18) Uani 1 1 d . C .
N32 N 0.3190(3) 0.2230(4) 0.9532(2) 0.0350(15) Uani 1 1 d . . .
N33 N 0.2778(3) 0.2012(4) 0.8476(2) 0.0372(15) Uani 1 1 d . B .
C11 C 0.8314(6) 0.2591(8) 1.1065(4) 0.089(4) Uani 1 1 d . . .
H11A H 0.8613 0.2169 1.1246 0.134 Uiso 1 1 calc R . .
H11B H 0.7912 0.2667 1.1266 0.134 Uiso 1 1 calc R . .
H11C H 0.8557 0.3126 1.1051 0.134 Uiso 1 1 calc R . .
C12 C 0.8101(5) 0.2310(6) 1.0510(4) 0.064(3) Uani 1 1 d . C .
H12A H 0.8510 0.2227 1.0311 0.077 Uiso 1 1 calc R . .
H12B H 0.7867 0.1761 1.0527 0.077 Uiso 1 1 calc R . .
N14 N 0.7646(3) 0.2907(4) 1.0211(3) 0.0445(17) Uani 1 1 d . . .
C13 C 0.8022(4) 0.3618(5) 0.9997(4) 0.056(2) Uani 1 1 d . C .
H13A H 0.8306 0.3413 0.9715 0.068 Uiso 1 1 calc R . .
H13B H 0.8326 0.3868 1.0292 0.068 Uiso 1 1 calc R . .
C14 C 0.7538(4) 0.4275(5) 0.9761(3) 0.053(2) Uani 1 1 d . . .
H14A H 0.7801 0.4740 0.9613 0.063 Uiso 1 1 calc R C .
H14B H 0.7278 0.4509 1.0051 0.063 Uiso 1 1 calc R . .
C15 C 0.7049(4) 0.3925(5) 0.9317(3) 0.045(2) Uani 1 1 d . C .
H15A H 0.6747 0.4380 0.9167 0.054 Uiso 1 1 calc R . .
H15B H 0.7307 0.3707 0.9022 0.054 Uiso 1 1 calc R . .
N15 N 0.6632(3) 0.3241(3) 0.9522(2) 0.0337(15) Uani 1 1 d . . .
C16 C 0.6038(4) 0.3039(5) 0.9147(3) 0.0407(19) Uani 1 1 d . C .
H16A H 0.5842 0.2500 0.9259 0.049 Uiso 1 1 calc R . .
H16B H 0.6191 0.2959 0.8780 0.049 Uiso 1 1 calc R . .
C17 C 0.5499(4) 0.3690(5) 0.9120(3) 0.048(2) Uani 1 1 d . . .
H17A H 0.5121 0.3514 0.8863 0.072 Uiso 1 1 calc R C .
H17B H 0.5684 0.4223 0.9001 0.072 Uiso 1 1 calc R . .
H17C H 0.5334 0.3763 0.9480 0.072 Uiso 1 1 calc R . .
C21 C 0.9444(4) 0.1062(7) 0.9503(5) 0.085(3) Uani 1 1 d . . .
H21A H 0.9804 0.1425 0.9385 0.127 Uiso 1 1 calc R . .
H21B H 0.9594 0.0475 0.9500 0.127 Uiso 1 1 calc R . .
H21C H 0.9345 0.1219 0.9870 0.127 Uiso 1 1 calc R . .
C22 C 0.8808(4) 0.1164(5) 0.9121(4) 0.054(2) Uani 1 1 d . C .
H22A H 0.8663 0.1759 0.9120 0.064 Uiso 1 1 calc R . .
H22B H 0.8913 0.1015 0.8750 0.064 Uiso 1 1 calc R . .
N16 N 0.8247(3) 0.0627(4) 0.9280(3) 0.0401(16) Uani 1 1 d . . .
C23 C 0.8290(4) -0.0250(5) 0.9103(3) 0.041(2) Uani 1 1 d . C .
H23A H 0.8009 -0.0605 0.9326 0.049 Uiso 1 1 calc R . .
H23B H 0.8767 -0.0443 0.9165 0.049 Uiso 1 1 calc R . .
C24 C 0.8052(4) -0.0365(5) 0.8515(3) 0.0390(19) Uani 1 1 d . . .
H24A H 0.8085 -0.0966 0.8418 0.047 Uiso 1 1 calc R C .
H24B H 0.8351 -0.0043 0.8290 0.047 Uiso 1 1 calc R . .
C25 C 0.7327(4) -0.0073(4) 0.8395(3) 0.0358(18) Uani 1 1 d . A .
H25A H 0.7202 -0.0125 0.8001 0.043 Uiso 1 1 calc R . .
H25B H 0.7024 -0.0449 0.8583 0.043 Uiso 1 1 calc R . .
N17 N 0.7211(3) 0.0794(4) 0.8560(2) 0.0362(15) Uani 1 1 d D . .
C26 C 0.6467(5) 0.0968(7) 0.8421(4) 0.027(3) Uiso 0.625(15) 1 d PD A 1
H26A H 0.6324 0.1442 0.8644 0.033 Uiso 0.625(15) 1 calc PR A 1
H26B H 0.6198 0.0468 0.8508 0.033 Uiso 0.625(15) 1 calc PR A 1
C27 C 0.6322(6) 0.1184(8) 0.7825(5) 0.046(4) Uiso 0.625(15) 1 d PD A 1
H27A H 0.5835 0.1294 0.7747 0.070 Uiso 0.625(15) 1 calc PR A 1
H27B H 0.6456 0.0712 0.7604 0.070 Uiso 0.625(15) 1 calc PR A 1
H27C H 0.6581 0.1685 0.7740 0.070 Uiso 0.625(15) 1 calc PR A 1
C26' C 0.6718(9) 0.1392(13) 0.8279(9) 0.058(8) Uiso 0.375(15) 1 d PD A 2
H26C H 0.6766 0.1388 0.7885 0.069 Uiso 0.375(15) 1 calc PR A 2
H26D H 0.6807 0.1970 0.8416 0.069 Uiso 0.375(15) 1 calc PR A 2
C27' C 0.6007(11) 0.1121(16) 0.8389(10) 0.068(8) Uiso 0.375(15) 1 d PD A 2
H27D H 0.5673 0.1476 0.8183 0.102 Uiso 0.375(15) 1 calc PR A 2
H27E H 0.5950 0.1177 0.8777 0.102 Uiso 0.375(15) 1 calc PR A 2
H27F H 0.5937 0.0534 0.8280 0.102 Uiso 0.375(15) 1 calc PR A 2
C31 C 0.3913(5) 0.3867(6) 1.0568(4) 0.070(3) Uani 1 1 d . C .
H31A H 0.3885 0.3853 1.0172 0.105 Uiso 1 1 calc R . .
H31B H 0.4335 0.3595 1.0713 0.105 Uiso 1 1 calc R . .
H31C H 0.3909 0.4451 1.0692 0.105 Uiso 1 1 calc R . .
C32 C 0.3349(6) 0.3434(6) 1.0753(4) 0.071(3) Uani 1 1 d . . .
H32A H 0.3354 0.2853 1.0611 0.085 Uiso 1 1 calc R C .
H32B H 0.2930 0.3706 1.0590 0.085 Uiso 1 1 calc R . .
N24 N 0.3307(3) 0.3389(4) 1.1330(2) 0.0409(16) Uani 1 1 d . C .
C33 C 0.3141(5) 0.4212(5) 1.1561(3) 0.051(2) Uani 1 1 d . . .
H33A H 0.2810 0.4506 1.1305 0.061 Uiso 1 1 calc R C .
H33B H 0.3558 0.4558 1.1606 0.061 Uiso 1 1 calc R . .
C34 C 0.2849(5) 0.4133(5) 1.2096(4) 0.063(3) Uani 1 1 d . C .
H34A H 0.2399 0.3856 1.2042 0.075 Uiso 1 1 calc R . .
H34B H 0.2779 0.4702 1.2242 0.075 Uiso 1 1 calc R . .
C35 C 0.3291(4) 0.3641(5) 1.2503(3) 0.048(2) Uani 1 1 d . . .
H35A H 0.3722 0.3949 1.2589 0.058 Uiso 1 1 calc R C .
H35B H 0.3060 0.3592 1.2841 0.058 Uiso 1 1 calc R . .
N25 N 0.3444(3) 0.2795(3) 1.2309(2) 0.0308(14) Uani 1 1 d . C .
C36 C 0.2910(4) 0.2184(5) 1.2356(3) 0.047(2) Uani 1 1 d . . .
H36A H 0.2980 0.1706 1.2111 0.057 Uiso 1 1 calc R C .
H36B H 0.2467 0.2444 1.2238 0.057 Uiso 1 1 calc R . .
C37 C 0.2886(5) 0.1857(6) 1.2926(3) 0.063(3) Uani 1 1 d . C .
H37A H 0.2517 0.1447 1.2936 0.094 Uiso 1 1 calc R . .
H37B H 0.2806 0.2326 1.3169 0.094 Uiso 1 1 calc R . .
H37C H 0.3320 0.1587 1.3043 0.094 Uiso 1 1 calc R . .
C41 C 0.5831(5) 0.4532(6) 1.0837(4) 0.063(3) Uani 1 1 d . C .
H41A H 0.5771 0.5140 1.0792 0.094 Uiso 1 1 calc R . .
H41B H 0.5525 0.4238 1.0568 0.094 Uiso 1 1 calc R . .
H41C H 0.6302 0.4382 1.0786 0.094 Uiso 1 1 calc R . .
C42 C 0.5669(4) 0.4286(5) 1.1390(3) 0.041(2) Uani 1 1 d . . .
H42A H 0.5975 0.4591 1.1660 0.050 Uiso 1 1 calc R C .
H42B H 0.5196 0.4452 1.1443 0.050 Uiso 1 1 calc R . .
N26 N 0.5746(3) 0.3369(4) 1.1483(2) 0.0312(14) Uani 1 1 d . C .
C43 C 0.6464(4) 0.3109(5) 1.1579(3) 0.043(2) Uani 1 1 d . . .
H43A H 0.6736 0.3398 1.1317 0.052 Uiso 1 1 calc R C .
H43B H 0.6500 0.2497 1.1518 0.052 Uiso 1 1 calc R . .
C44 C 0.6754(4) 0.3320(6) 1.2157(3) 0.055(2) Uani 1 1 d . C .
H44A H 0.7236 0.3143 1.2206 0.066 Uiso 1 1 calc R . .
H44B H 0.6737 0.3935 1.2213 0.066 Uiso 1 1 calc R . .
C45 C 0.6356(4) 0.2881(6) 1.2575(3) 0.055(2) Uani 1 1 d . . .
H45A H 0.6402 0.2265 1.2535 0.066 Uiso 1 1 calc R C .
H45B H 0.6549 0.3037 1.2942 0.066 Uiso 1 1 calc R . .
N27 N 0.5630(3) 0.3109(4) 1.2512(2) 0.0448(17) Uani 1 1 d . C .
C46 C 0.5260(5) 0.2945(9) 1.2990(5) 0.093(4) Uani 1 1 d . . .
H46A H 0.5468 0.3284 1.3295 0.111 Uiso 1 1 calc R C .
H46B H 0.4786 0.3140 1.2914 0.111 Uiso 1 1 calc R . .
C47 C 0.5249(8) 0.2119(9) 1.3149(5) 0.120(5) Uani 1 1 d . C .
H47A H 0.4993 0.2068 1.3470 0.180 Uiso 1 1 calc R . .
H47B H 0.5715 0.1921 1.3236 0.180 Uiso 1 1 calc R . .
H47C H 0.5030 0.1778 1.2855 0.180 Uiso 1 1 calc R . .
C51 C 0.1529(5) 0.0201(7) 0.8992(5) 0.091(4) Uani 1 1 d . . .
H51A H 0.1683 -0.0384 0.9015 0.137 Uiso 1 1 calc R . .
H51B H 0.1418 0.0353 0.8612 0.137 Uiso 1 1 calc R . .
H51C H 0.1124 0.0265 0.9191 0.137 Uiso 1 1 calc R . .
C52 C 0.2102(4) 0.0785(6) 0.9243(4) 0.057(2) Uani 1 1 d . C .
H52A H 0.2215 0.0618 0.9625 0.068 Uiso 1 1 calc R . .
H52B H 0.2513 0.0699 0.9047 0.068 Uiso 1 1 calc R . .
N34 N 0.1934(3) 0.1647(5) 0.9228(3) 0.0552(19) Uani 1 1 d . . .
C53 C 0.1521(5) 0.1909(8) 0.9668(4) 0.080(3) Uani 1 1 d . C .
H53A H 0.1159 0.1488 0.9706 0.096 Uiso 1 1 calc R . .
H53B H 0.1813 0.1923 1.0013 0.096 Uiso 1 1 calc R . .
C54 C 0.1212(8) 0.2724(9) 0.9576(5) 0.111(5) Uani 1 1 d . . .
H54A H 0.0949 0.2871 0.9885 0.133 Uiso 1 1 calc R C .
H54B H 0.0894 0.2704 0.9246 0.133 Uiso 1 1 calc R . .
C55 C 0.1723(6) 0.3361(7) 0.9513(4) 0.077(3) Uani 1 1 d . B .
H55A H 0.2025 0.3400 0.9852 0.093 Uiso 1 1 calc R . .
H55B H 0.1497 0.3912 0.9451 0.093 Uiso 1 1 calc R . .
N35 N 0.2152(4) 0.3171(5) 0.9042(3) 0.072(2) Uani 1 1 d D . .
C56 C 0.2548(5) 0.3859(6) 0.8931(4) 0.043(3) Uiso 0.757(11) 1 d PDU B 1
H56A H 0.2947 0.3657 0.8752 0.052 Uiso 0.757(11) 1 calc PR B 1
H56B H 0.2721 0.4118 0.9279 0.052 Uiso 0.757(11) 1 calc PR B 1
C57 C 0.2187(6) 0.4551(7) 0.8571(5) 0.093(3) Uiso 1 1 d DU . .
H57A H 0.2508 0.5007 0.8516 0.139 Uiso 1 1 calc R B 1
H57B H 0.1800 0.4773 0.8749 0.139 Uiso 1 1 calc R B 1
H57C H 0.2025 0.4309 0.8220 0.139 Uiso 1 1 calc R B 1
C56' C 0.2139(17) 0.3596(12) 0.8540(8) 0.043(3) Uiso 0.243(11) 1 d PDU B 2
H56C H 0.1713 0.3446 0.8323 0.052 Uiso 0.243(11) 1 calc PR B 2
H56D H 0.2521 0.3386 0.8343 0.052 Uiso 0.243(11) 1 calc PR B 2
C61 C 0.3504(17) 0.4062(12) 0.7640(14) 0.127(13) Uiso 0.482(8) 1 d PDU C 1
H61A H 0.3197 0.4406 0.7401 0.191 Uiso 0.482(8) 1 calc PR C 1
H61B H 0.3965 0.4097 0.7524 0.191 Uiso 0.482(8) 1 calc PR C 1
H61C H 0.3503 0.4269 0.8013 0.191 Uiso 0.482(8) 1 calc PR C 1
C62 C 0.3263(6) 0.3141(7) 0.7615(5) 0.015(3) Uiso 0.482(8) 1 d PDU C 1
H62A H 0.2797 0.3092 0.7732 0.019 Uiso 0.482(8) 1 calc PR C 1
H62B H 0.3264 0.2919 0.7242 0.019 Uiso 0.482(8) 1 calc PR C 1
N36 N 0.3753(6) 0.2679(9) 0.7986(5) 0.048(4) Uiso 0.482(8) 1 d PDU C 1
C63 C 0.4397(8) 0.2548(11) 0.7751(8) 0.059(5) Uiso 0.482(8) 1 d PDU C 1
H63A H 0.4766 0.2461 0.8041 0.070 Uiso 0.482(8) 1 calc PR C 1
H63B H 0.4510 0.3046 0.7538 0.070 Uiso 0.482(8) 1 calc PR C 1
C64 C 0.4328(10) 0.1778(11) 0.7387(7) 0.047(5) Uiso 0.482(8) 1 d PDU C 1
H64A H 0.3991 0.1906 0.7080 0.057 Uiso 0.482(8) 1 calc PR C 1
H64B H 0.4770 0.1683 0.7236 0.057 Uiso 0.482(8) 1 calc PR C 1
C65 C 0.4121(8) 0.0973(10) 0.7642(8) 0.047(5) Uiso 0.482(8) 1 d PDU C 1
H65A H 0.4042 0.0533 0.7362 0.056 Uiso 0.482(8) 1 calc PR C 1
H65B H 0.4487 0.0779 0.7910 0.056 Uiso 0.482(8) 1 calc PR C 1
N37 N 0.3490(7) 0.1118(8) 0.7912(6) 0.050(4) Uiso 0.482(8) 1 d PDU C 1
C66 C 0.3070(5) 0.0355(6) 0.7964(5) 0.011(3) Uiso 0.482(8) 1 d PDU C 1
H66A H 0.2648 0.0541 0.8118 0.013 Uiso 0.482(8) 1 calc PR C 1
H66B H 0.2934 0.0162 0.7591 0.013 Uiso 0.482(8) 1 calc PR C 1
C67 C 0.3307(15) -0.0399(14) 0.8273(12) 0.090(8) Uiso 0.482(8) 1 d PDU C 1
H67A H 0.2947 -0.0824 0.8251 0.135 Uiso 0.482(8) 1 calc PR C 1
H67B H 0.3420 -0.0245 0.8653 0.135 Uiso 0.482(8) 1 calc PR C 1
H67C H 0.3711 -0.0626 0.8122 0.135 Uiso 0.482(8) 1 calc PR C 1
C61' C 0.3433(12) 0.3839(12) 0.7451(9) 0.075(7) Uiso 0.518(8) 1 d PDU C 2
H61D H 0.3492 0.4433 0.7548 0.112 Uiso 0.518(8) 1 calc PR C 2
H61E H 0.2947 0.3703 0.7409 0.112 Uiso 0.518(8) 1 calc PR C 2
H61F H 0.3633 0.3732 0.7109 0.112 Uiso 0.518(8) 1 calc PR C 2
C62' C 0.3782(9) 0.3300(9) 0.7890(7) 0.066(5) Uiso 0.518(8) 1 d PDU C 2
H62C H 0.3584 0.3419 0.8236 0.079 Uiso 0.518(8) 1 calc PR C 2
H62D H 0.4270 0.3448 0.7936 0.079 Uiso 0.518(8) 1 calc PR C 2
N36' N 0.3709(5) 0.2334(7) 0.7761(5) 0.036(3) Uiso 0.518(8) 1 d PDU C 2
C63' C 0.4306(7) 0.2106(9) 0.7476(6) 0.024(4) Uiso 0.518(8) 1 d PDU C 2
H63C H 0.4726 0.2247 0.7705 0.029 Uiso 0.518(8) 1 calc PR C 2
H63D H 0.4305 0.2432 0.7136 0.029 Uiso 0.518(8) 1 calc PR C 2
C64' C 0.4298(8) 0.1184(8) 0.7349(5) 0.038(4) Uiso 0.518(8) 1 d PDU C 2
H64C H 0.4704 0.1047 0.7157 0.046 Uiso 0.518(8) 1 calc PR C 2
H64D H 0.3892 0.1058 0.7101 0.046 Uiso 0.518(8) 1 calc PR C 2
C65' C 0.4291(8) 0.0626(10) 0.7844(6) 0.052(5) Uiso 0.518(8) 1 d PDU C 2
H65C H 0.4283 0.0029 0.7732 0.063 Uiso 0.518(8) 1 calc PR C 2
H65D H 0.4709 0.0723 0.8086 0.063 Uiso 0.518(8) 1 calc PR C 2
N37' N 0.3688(5) 0.0812(6) 0.8137(4) 0.027(3) Uiso 0.518(8) 1 d PDU C 2
C66' C 0.3542(9) 0.0033(11) 0.8424(7) 0.074(6) Uiso 0.518(8) 1 d PDU C 2
H66C H 0.3369 0.0189 0.8773 0.089 Uiso 0.518(8) 1 calc PR C 2
H66D H 0.3977 -0.0268 0.8507 0.089 Uiso 0.518(8) 1 calc PR C 2
C67' C 0.3051(13) -0.0565(13) 0.8145(11) 0.096(9) Uiso 0.518(8) 1 d PDU C 2
H67D H 0.2987 -0.1046 0.8381 0.145 Uiso 0.518(8) 1 calc PR C 2
H67E H 0.3229 -0.0761 0.7809 0.145 Uiso 0.518(8) 1 calc PR C 2
H67F H 0.2615 -0.0281 0.8059 0.145 Uiso 0.518(8) 1 calc PR C 2
C71 C 0.4724(10) 0.6285(12) 0.3410(6) 0.058(5) Uiso 0.512(14) 1 d PDU D 1
C72 C 0.4317(9) 0.6816(9) 0.3097(6) 0.043(4) Uiso 0.512(14) 1 d PDU D 1
H72 H 0.4178 0.7336 0.3240 0.051 Uiso 0.512(14) 1 calc PR D 1
C73 C 0.4110(8) 0.6597(10) 0.2578(6) 0.048(5) Uiso 0.512(14) 1 d PDU D 1
H73 H 0.3839 0.6971 0.2353 0.058 Uiso 0.512(14) 1 calc PR D 1
C74 C 0.4295(10) 0.5830(11) 0.2383(6) 0.052(5) Uiso 0.512(14) 1 d PDU D 1
H74 H 0.4146 0.5675 0.2022 0.062 Uiso 0.512(14) 1 calc PR D 1
C75 C 0.4696(11) 0.5281(11) 0.2701(8) 0.069(6) Uiso 0.512(14) 1 d PDU D 1
H75 H 0.4820 0.4751 0.2564 0.083 Uiso 0.512(14) 1 calc PR D 1
C76 C 0.4910(11) 0.5519(12) 0.3220(8) 0.077(7) Uiso 0.512(14) 1 d PDU D 1
H76 H 0.5186 0.5152 0.3447 0.092 Uiso 0.512(14) 1 calc PR D 1
C77 C 0.4941(13) 0.6520(16) 0.3973(8) 0.125(10) Uiso 0.512(14) 1 d PDU D 1
H77A H 0.4752 0.7071 0.4053 0.188 Uiso 0.512(14) 1 calc PR D 1
H77B H 0.5438 0.6544 0.4020 0.188 Uiso 0.512(14) 1 calc PR D 1
H77C H 0.4776 0.6100 0.4219 0.188 Uiso 0.512(14) 1 calc PR D 1
C71' C 0.4514(9) 0.6637(10) 0.3357(7) 0.046(5) Uiso 0.488(14) 1 d PDU D 2
C72' C 0.4150(10) 0.6752(11) 0.2865(8) 0.067(6) Uiso 0.488(14) 1 d PDU D 2
H72' H 0.3882 0.7244 0.2807 0.080 Uiso 0.488(14) 1 calc PR D 2
C73' C 0.4163(11) 0.6175(14) 0.2453(7) 0.072(6) Uiso 0.488(14) 1 d PDU D 2
H73' H 0.3901 0.6261 0.2119 0.087 Uiso 0.488(14) 1 calc PR D 2
C74' C 0.4559(8) 0.5476(11) 0.2532(6) 0.032(4) Uiso 0.488(14) 1 d PDU D 2
H74' H 0.4589 0.5081 0.2248 0.039 Uiso 0.488(14) 1 calc PR D 2
C75' C 0.4915(9) 0.5346(9) 0.3027(7) 0.043(5) Uiso 0.488(14) 1 d PDU D 2
H75' H 0.5173 0.4846 0.3086 0.052 Uiso 0.488(14) 1 calc PR D 2
C76' C 0.4905(9) 0.5927(10) 0.3439(6) 0.045(5) Uiso 0.488(14) 1 d PDU D 2
H76' H 0.5164 0.5837 0.3775 0.054 Uiso 0.488(14) 1 calc PR D 2
C77' C 0.4444(6) 0.7339(6) 0.3750(5) 0.141(12) Uiso 0.488(14) 1 d PDU D 2
H77D H 0.4711 0.7210 0.4091 0.212 Uiso 0.488(14) 1 calc PR D 2
H77E H 0.3965 0.7405 0.3817 0.212 Uiso 0.488(14) 1 calc PR D 2
H77F H 0.4610 0.7862 0.3600 0.212 Uiso 0.488(14) 1 calc PR D 2
C81 C -0.0123(6) 0.5667(6) 0.9356(5) 0.132(10) Uiso 0.50 1 d PRU . .
C82 C 0.0346(6) 0.5241(6) 0.9076(5) 0.101(7) Uiso 0.50 1 d PRU . .
H82 H 0.0814 0.5220 0.9200 0.121 Uiso 0.50 1 calc PR . .
C83 C 0.0118(6) 0.4885(6) 0.8650(5) 0.109(8) Uiso 0.50 1 d PRU . .
H83 H 0.0413 0.4632 0.8413 0.131 Uiso 0.50 1 calc PR . .
C84 C -0.0623(6) 0.4873(6) 0.8528(5) 0.112(8) Uiso 0.50 1 d PRU . .
H84 H -0.0771 0.4581 0.8205 0.135 Uiso 0.50 1 calc PR . .
C85 C -0.1001(6) 0.5119(6) 0.8725(5) 0.123(9) Uiso 0.50 1 d PRU . .
H85 H -0.1456 0.5096 0.8569 0.148 Uiso 0.50 1 calc PR . .
C86 C -0.0857(6) 0.5484(6) 0.9214(5) 0.150(11) Uiso 0.50 1 d PRU . .
H86 H -0.1198 0.5614 0.9449 0.181 Uiso 0.50 1 calc PR . .
C87 C 0.0104(6) 0.6107(6) 0.9897(5) 0.205(17) Uiso 0.50 1 d PRU . .
H87A H -0.0289 0.6378 1.0040 0.308 Uiso 0.50 1 calc PR . .
H87B H 0.0448 0.6533 0.9836 0.308 Uiso 0.50 1 calc PR . .
H87C H 0.0297 0.5691 1.0157 0.308 Uiso 0.50 1 calc PR . .
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'
O O 0.0106 0.0060 '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'
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
O2 K1 O1 89.46(14) 3_657 3_657 ?
O2 K1 O3 177.47(16) 3_657 . ?
O1 K1 O3 90.62(14) 3_657 . ?
O2 K1 O1 90.80(14) 3_657 . ?
O1 K1 O1 92.94(13) 3_657 . ?
O3 K1 O1 86.67(14) . . ?
O2 K1 N31 127.92(16) 3_657 . ?
O1 K1 N31 111.09(17) 3_657 . ?
O3 K1 N31 54.32(15) . . ?
O1 K1 N31 132.63(17) . . ?
O2 K1 P31 156.12(12) 3_657 . ?
O1 K1 P31 97.15(10) 3_657 . ?
O3 K1 P31 26.30(10) . . ?
O1 K1 P31 111.63(10) . . ?
N31 K1 P31 28.79(11) . . ?
O2 K1 C66' 78.0(4) 3_657 . ?
O1 K1 C66' 75.7(3) 3_657 . ?
O3 K1 C66' 104.5(4) . . ?
O1 K1 C66' 163.9(3) . . ?
N31 K1 C66' 63.1(3) . . ?
P31 K1 C66' 81.4(3) . . ?
O2 K1 K1 90.20(11) 3_657 3_657 ?
O1 K1 K1 47.14(10) 3_657 3_657 ?
O3 K1 K1 88.00(11) . 3_657 ?
O1 K1 K1 45.80(9) . 3_657 ?
N31 K1 K1 139.06(13) . 3_657 ?
P31 K1 K1 111.10(6) . 3_657 ?
C66' K1 K1 121.9(3) . 3_657 ?
O2 K1 P11 89.48(11) 3_657 . ?
O1 K1 P11 111.48(11) 3_657 . ?
O3 K1 P11 88.14(11) . . ?
O1 K1 P11 18.60(9) . . ?
N31 K1 P11 122.14(15) . . ?
P31 K1 P11 109.08(6) . . ?
C66' K1 P11 165.7(3) . . ?
K1 K1 P11 64.36(5) 3_657 . ?
O2 K1 K3 41.29(10) 3_657 3_657 ?
O1 K1 K3 91.19(10) 3_657 3_657 ?
O3 K1 K3 136.18(11) . 3_657 ?
O1 K1 K3 49.51(9) . 3_657 ?
N31 K1 K3 156.44(13) . 3_657 ?
P31 K1 K3 159.98(6) . 3_657 ?
C66' K1 K3 118.4(3) . 3_657 ?
K1 K1 K3 62.51(4) 3_657 3_657 ?
P11 K1 K3 50.91(4) . 3_657 ?
O2 K1 K3 138.66(11) 3_657 . ?
O1 K1 K3 49.24(9) 3_657 . ?
O3 K1 K3 41.38(10) . . ?
O1 K1 K3 89.89(9) . . ?
N31 K1 K3 77.88(12) . . ?
P31 K1 K3 53.11(4) . . ?
C66' K1 K3 91.0(3) . . ?
K1 K1 K3 61.96(4) 3_657 . ?
P11 K1 K3 103.01(5) . . ?
K3 K1 K3 124.47(4) 3_657 . ?
O2 K1 K2 137.93(11) 3_657 . ?
O1 K1 K2 94.08(10) 3_657 . ?
O3 K1 K2 39.54(10) . . ?
O1 K1 K2 47.18(9) . . ?
N31 K1 K2 89.51(13) . . ?
P31 K1 K2 64.69(5) . . ?
C66' K1 K2 143.3(3) . . ?
K1 K1 K2 63.39(5) 3_657 . ?
P11 K1 K2 50.41(4) . . ?
K3 K1 K2 96.68(4) 3_657 . ?
K3 K1 K2 57.87(3) . . ?
O3 K2 N12 106.08(16) . . ?
O3 K2 O2 84.61(14) . . ?
N12 K2 O2 129.65(15) . . ?
O3 K2 N21 123.87(16) . . ?
N12 K2 N21 128.64(17) . . ?
O2 K2 N21 53.00(14) . . ?
O3 K2 O1 85.05(13) . . ?
N12 K2 O1 53.63(14) . . ?
O2 K2 O1 79.51(12) . . ?
N21 K2 O1 115.54(15) . . ?
O3 K2 N26 129.78(15) . . ?
N12 K2 N26 105.97(15) . . ?
O2 K2 N26 103.00(14) . . ?
N21 K2 N26 51.04(15) . . ?
O1 K2 N26 145.11(14) . . ?
O3 K2 P21 97.39(11) . . ?
N12 K2 P21 145.00(13) . . ?
O2 K2 P21 27.13(9) . . ?
N21 K2 P21 29.35(12) . . ?
O1 K2 P21 104.38(9) . . ?
N26 K2 P21 76.42(11) . . ?
O3 K2 P11 101.52(11) . . ?
N12 K2 P11 28.35(12) . . ?
O2 K2 P11 101.76(10) . . ?
N21 K2 P11 119.95(12) . . ?
O1 K2 P11 26.63(9) . . ?
N26 K2 P11 124.29(11) . . ?
P21 K2 P11 122.05(6) . . ?
O3 K2 C43 152.51(17) . . ?
N12 K2 C43 84.80(17) . . ?
O2 K2 C43 108.15(16) . . ?
N21 K2 C43 56.82(17) . . ?
O1 K2 C43 120.64(16) . . ?
N26 K2 C43 25.01(15) . . ?
P21 K2 C43 86.10(13) . . ?
P11 K2 C43 99.54(13) . . ?
O3 K2 P23 122.75(11) . . ?
N12 K2 P23 128.06(13) . . ?
O2 K2 P23 75.35(9) . . ?
N21 K2 P23 25.87(12) . . ?
O1 K2 P23 139.65(10) . . ?
N26 K2 P23 27.89(10) . . ?
P21 K2 P23 48.55(5) . . ?
P11 K2 P23 134.64(6) . . ?
C43 K2 P23 43.61(12) . . ?
O3 K2 K3 43.08(10) . . ?
N12 K2 K3 137.26(12) . . ?
O2 K2 K3 43.35(9) . . ?
N21 K2 K3 83.47(12) . . ?
O1 K2 K3 89.32(9) . . ?
N26 K2 K3 116.70(11) . . ?
P21 K2 K3 54.98(4) . . ?
P11 K2 K3 115.62(5) . . ?
C43 K2 K3 137.01(13) . . ?
P23 K2 K3 93.45(5) . . ?
O3 K2 K1 42.24(10) . . ?
N12 K2 K1 76.54(12) . . ?
O2 K2 K1 80.95(9) . . ?
N21 K2 K1 133.86(12) . . ?
O1 K2 K1 42.87(9) . . ?
N26 K2 K1 171.27(12) . . ?
P21 K2 K1 106.50(5) . . ?
P11 K2 K1 61.52(4) . . ?
C43 K2 K1 160.73(13) . . ?
P23 K2 K1 153.63(6) . . ?
K3 K2 K1 60.93(4) . . ?
O3 K3 O2 86.23(14) . . ?
O3 K3 N11 134.82(15) . 3_657 ?
O2 K3 N11 99.91(16) . 3_657 ?
O3 K3 N22 100.83(15) . . ?
O2 K3 N22 54.53(14) . . ?
N11 K3 N22 119.24(16) 3_657 . ?
O3 K3 N32 54.22(15) . . ?
O2 K3 N32 138.83(16) . . ?
N11 K3 N32 115.58(18) 3_657 . ?
N22 K3 N32 116.54(16) . . ?
O3 K3 O1 84.47(12) . 3_657 ?
O2 K3 O1 82.70(13) . 3_657 ?
N11 K3 O1 52.67(13) 3_657 3_657 ?
N22 K3 O1 135.98(15) . 3_657 ?
N32 K3 O1 102.05(14) . 3_657 ?
O3 K3 P31 25.84(10) . . ?
O2 K3 P31 111.98(11) . . ?
N11 K3 P31 127.27(13) 3_657 . ?
N22 K3 P31 113.45(12) . . ?
N32 K3 P31 28.72(12) . . ?
O1 K3 P31 90.14(9) 3_657 . ?
O3 K3 P21 93.76(11) . . ?
O2 K3 P21 25.61(9) . . ?
N11 K3 P21 110.92(13) 3_657 . ?
N22 K3 P21 28.92(11) . . ?
N32 K3 P21 133.43(13) . . ?
O1 K3 P21 107.77(10) 3_657 . ?
P31 K3 P21 115.98(6) . . ?
O3 K3 P11 106.78(10) . 3_657 ?
O2 K3 P11 98.22(10) . 3_657 ?
N11 K3 P11 28.14(11) 3_657 3_657 ?
N22 K3 P11 139.66(12) . 3_657 ?
N32 K3 P11 103.47(12) . 3_657 ?
O1 K3 P11 26.49(8) 3_657 3_657 ?
P31 K3 P11 103.95(6) . 3_657 ?
P21 K3 P11 119.13(6) . 3_657 ?
O3 K3 K2 41.51(10) . . ?
O2 K3 K2 46.58(10) . . ?
N11 K3 K2 136.88(13) 3_657 . ?
N22 K3 K2 67.96(11) . . ?
N32 K3 K2 92.25(12) . . ?
O1 K3 K2 91.28(9) 3_657 . ?
P31 K3 K2 66.25(5) . . ?
P21 K3 K2 52.87(4) . . ?
P11 K3 K2 117.45(5) 3_657 . ?
O3 K3 K1 83.55(10) . 3_657 ?
O2 K3 K1 39.48(9) . 3_657 ?
N11 K3 K1 74.57(13) 3_657 3_657 ?
N22 K3 K1 93.51(12) . 3_657 ?
N32 K3 K1 130.56(12) . 3_657 ?
O1 K3 K1 43.22(9) 3_657 3_657 ?
P31 K3 K1 104.78(5) . 3_657 ?
P21 K3 K1 64.76(5) . 3_657 ?
P11 K3 K1 61.77(5) 3_657 3_657 ?
K2 K3 K1 62.37(4) . 3_657 ?
O3 K3 K1 42.63(9) . . ?
O2 K3 K1 82.93(10) . . ?
N11 K3 K1 93.34(11) 3_657 . ?
N22 K3 K1 128.34(11) . . ?
N32 K3 K1 75.20(11) . . ?
O1 K3 K1 41.84(8) 3_657 . ?
P31 K3 K1 52.80(4) . . ?
P21 K3 K1 104.99(5) . . ?
P11 K3 K1 65.34(4) 3_657 . ?
K2 K3 K1 61.20(4) . . ?
K1 K3 K1 55.53(4) 3_657 . ?
O1 P11 N11 112.8(3) . . ?
O1 P11 N12 111.2(3) . . ?
N11 P11 N12 114.3(3) . . ?
O1 P11 K2 61.97(17) . . ?
N11 P11 K2 153.2(2) . . ?
N12 P11 K2 53.21(19) . . ?
O1 P11 K3 64.81(17) . 3_657 ?
N11 P11 K3 54.1(2) . 3_657 ?
N12 P11 K3 157.4(2) . 3_657 ?
K2 P11 K3 126.68(6) . 3_657 ?
O1 P11 K1 35.63(17) . . ?
N11 P11 K1 92.6(2) . . ?
N12 P11 K1 96.3(2) . . ?
K2 P11 K1 68.07(5) . . ?
K3 P11 K1 67.32(5) 3_657 . ?
N12 P12 N13 116.3(3) . . ?
N12 P12 N15 108.8(3) . . ?
N13 P12 N15 109.4(3) . . ?
N12 P12 N14 109.7(3) . . ?
N13 P12 N14 110.6(3) . . ?
N15 P12 N14 100.9(3) . . ?
N13 P13 N11 116.9(3) . . ?
N13 P13 N16 110.8(3) . . ?
N11 P13 N16 108.0(3) . . ?
N13 P13 N17 109.0(3) . . ?
N11 P13 N17 108.4(3) . . ?
N16 P13 N17 102.8(3) . . ?
P11 O1 K1 146.9(3) . 3_657 ?
P11 O1 K1 125.8(2) . . ?
K1 O1 K1 87.06(13) 3_657 . ?
P11 O1 K2 91.4(2) . . ?
K1 O1 K2 92.83(12) 3_657 . ?
K1 O1 K2 89.95(13) . . ?
P11 O1 K3 88.70(18) . 3_657 ?
K1 O1 K3 88.92(13) 3_657 3_657 ?
K1 O1 K3 87.27(12) . 3_657 ?
K2 O1 K3 176.64(17) . 3_657 ?
P13 N11 P11 123.8(4) . . ?
P13 N11 K3 137.3(3) . 3_657 ?
P11 N11 K3 97.7(2) . 3_657 ?
P12 N12 P11 123.2(3) . . ?
P12 N12 K2 137.2(3) . . ?
P11 N12 K2 98.4(2) . . ?
P13 N13 P12 123.1(3) . . ?
O2 P21 N21 112.6(3) . . ?
O2 P21 N22 110.3(3) . . ?
N21 P21 N22 113.1(3) . . ?
O2 P21 K2 60.01(18) . . ?
N21 P21 K2 63.9(2) . . ?
N22 P21 K2 99.8(2) . . ?
O2 P21 K3 50.88(18) . . ?
N21 P21 K3 133.5(2) . . ?
N22 P21 K3 59.5(2) . . ?
K2 P21 K3 72.15(5) . . ?
N22 P22 N23 117.7(3) . . ?
N22 P22 N24 108.9(3) . . ?
N23 P22 N24 108.8(3) . . ?
N22 P22 N25 111.2(3) . . ?
N23 P22 N25 106.9(3) . . ?
N24 P22 N25 102.2(3) . . ?
N23 P23 N21 116.6(3) . . ?
N23 P23 N27 108.3(3) . . ?
N21 P23 N27 112.2(3) . . ?
N23 P23 N26 110.1(3) . . ?
N21 P23 N26 105.5(3) . . ?
N27 P23 N26 103.3(3) . . ?
N23 P23 K2 106.4(2) . . ?
N21 P23 K2 53.9(2) . . ?
N27 P23 K2 145.0(2) . . ?
N26 P23 K2 59.4(2) . . ?
P21 O2 K1 154.7(3) . 3_657 ?
P21 O2 K3 103.5(2) . . ?
K1 O2 K3 99.23(15) 3_657 . ?
P21 O2 K2 92.9(2) . . ?
K1 O2 K2 98.18(14) 3_657 . ?
K3 O2 K2 90.07(13) . . ?
P23 N21 P21 124.9(4) . . ?
P23 N21 K2 100.2(3) . . ?
P21 N21 K2 86.8(2) . . ?
P22 N22 P21 121.4(4) . . ?
P22 N22 K3 137.1(3) . . ?
P21 N22 K3 91.6(2) . . ?
P22 N23 P23 121.5(4) . . ?
O3 P31 N31 112.0(3) . . ?
O3 P31 N32 111.7(3) . . ?
N31 P31 N32 112.6(3) . . ?
O3 P31 K1 54.19(17) . . ?
N31 P31 K1 60.0(2) . . ?
N32 P31 K1 118.4(2) . . ?
O3 P31 K3 51.15(19) . . ?
N31 P31 K3 123.1(3) . . ?
N32 P31 K3 61.5(2) . . ?
K1 P31 K3 74.09(5) . . ?
N32 P32 N33 114.7(3) . . ?
N32 P32 N34 111.4(3) . . ?
N33 P32 N34 109.6(3) . . ?
N32 P32 N35 112.9(4) . . ?
N33 P32 N35 109.3(3) . . ?
N34 P32 N35 97.6(4) . . ?
N31 P33 N37 123.8(6) . . ?
N31 P33 N33 117.5(3) . . ?
N37 P33 N33 105.0(5) . . ?
N31 P33 N36 98.8(6) . . ?
N37 P33 N36 103.4(7) . . ?
N33 P33 N36 105.8(5) . . ?
N31 P33 N36' 115.7(5) . . ?
N37 P33 N36' 76.5(7) . . ?
N33 P33 N36' 111.5(4) . . ?
N36 P33 N36' 27.0(5) . . ?
N31 P33 N37' 98.6(5) . . ?
N37 P33 N37' 27.6(5) . . ?
N33 P33 N37' 113.5(4) . . ?
N36 P33 N37' 122.3(6) . . ?
N36' P33 N37' 97.5(5) . . ?
P31 O3 K2 152.8(3) . . ?
P31 O3 K3 103.0(2) . . ?
K2 O3 K3 95.42(15) . . ?
P31 O3 K1 99.5(2) . . ?
K2 O3 K1 98.22(15) . . ?
K3 O3 K1 95.99(15) . . ?
P33 N31 P31 122.9(4) . . ?
P33 N31 K1 126.4(4) . . ?
P31 N31 K1 91.2(3) . . ?
P32 N32 P31 122.7(3) . . ?
P32 N32 K3 134.9(3) . . ?
P31 N32 K3 89.7(2) . . ?
P33 N33 P32 123.2(4) . . ?
N14 C12 C11 112.9(9) . . ?
C12 N14 C13 111.9(6) . . ?
C12 N14 P12 112.1(5) . . ?
C13 N14 P12 116.5(5) . . ?
N14 C13 C14 110.6(7) . . ?
C13 C14 C15 111.9(7) . . ?
N15 C15 C14 111.3(6) . . ?
C16 N15 C15 112.4(6) . . ?
C16 N15 P12 116.0(5) . . ?
C15 N15 P12 114.1(5) . . ?
N15 C16 C17 114.0(6) . . ?
N16 C22 C21 111.9(8) . . ?
C23 N16 C22 114.0(6) . . ?
C23 N16 P13 112.8(5) . . ?
C22 N16 P13 118.9(5) . . ?
N16 C23 C24 112.6(6) . . ?
C23 C24 C25 111.5(6) . . ?
N17 C25 C24 113.8(6) . . ?
C25 N17 C26' 125.7(11) . . ?
C25 N17 C26 106.5(7) . . ?
C26' N17 C26 35.9(8) . . ?
C25 N17 P13 114.5(5) . . ?
C26' N17 P13 116.7(10) . . ?
C26 N17 P13 112.6(5) . . ?
N17 C26 C27 111.4(8) . . ?
N17 C26' C27' 108.1(16) . . ?
C31 C32 N24 117.2(8) . . ?
C32 N24 C33 112.0(6) . . ?
C32 N24 P22 123.1(6) . . ?
C33 N24 P22 113.1(5) . . ?
N24 C33 C34 112.6(6) . . ?
C33 C34 C35 113.3(7) . . ?
N25 C35 C34 112.5(7) . . ?
C36 N25 C35 114.7(6) . . ?
C36 N25 P22 118.9(5) . . ?
C35 N25 P22 112.0(4) . . ?
N25 C36 C37 112.7(7) . . ?
N26 C42 C41 112.2(6) . . ?
C43 N26 C42 112.6(6) . . ?
C43 N26 P23 112.7(5) . . ?
C42 N26 P23 118.2(4) . . ?
C43 N26 K2 92.8(4) . . ?
C42 N26 K2 124.2(4) . . ?
P23 N26 K2 92.7(2) . . ?
N26 C43 C44 111.5(6) . . ?
N26 C43 K2 62.2(3) . . ?
C44 C43 K2 155.1(5) . . ?
C45 C44 C43 111.2(6) . . ?
N27 C45 C44 111.6(7) . . ?
C46 N27 C45 114.6(7) . . ?
C46 N27 P23 118.2(6) . . ?
C45 N27 P23 114.8(5) . . ?
C47 C46 N27 115.1(11) . . ?
N34 C52 C51 114.2(7) . . ?
C52 N34 C53 113.5(8) . . ?
C52 N34 P32 112.9(6) . . ?
C53 N34 P32 119.3(7) . . ?
C54 C53 N34 112.9(9) . . ?
C53 C54 C55 111.0(11) . . ?
C54 C55 N35 112.3(9) . . ?
C56 N35 C56' 54.4(12) . . ?
C56 N35 C55 110.6(8) . . ?
C56' N35 C55 127.4(13) . . ?
C56 N35 P32 114.3(7) . . ?
C56' N35 P32 115.1(11) . . ?
C55 N35 P32 116.4(6) . . ?
N35 C56 C57 115.7(8) . . ?
C56' C57 C56 49.2(11) . . ?
N35 C56' C57 115.8(15) . . ?
N36 C62 C61 105.3(14) . . ?
C63 N36 C62 111.7(11) . . ?
C63 N36 P33 111.7(10) . . ?
C62 N36 P33 122.9(10) . . ?
N36 C63 C64 108.4(13) . . ?
C65 C64 C63 116.9(13) . . ?
N37 C65 C64 109.1(13) . . ?
C65 N37 C66 114.1(11) . . ?
C65 N37 P33 114.6(10) . . ?
C66 N37 P33 123.3(9) . . ?
C67 C66 N37 123.6(15) . . ?
C61' C62' N36' 112.3(13) . . ?
C63' N36' C62' 106.0(10) . . ?
C63' N36' P33 121.5(8) . . ?
C62' N36' P33 106.9(10) . . ?
N36' C63' C64' 110.3(11) . . ?
C63' C64' C65' 113.8(11) . . ?
N37' C65' C64' 110.1(12) . . ?
C66' N37' C65' 105.6(11) . . ?
C66' N37' P33 127.3(10) . . ?
C65' N37' P33 119.5(9) . . ?
N37' C66' C67' 117.5(15) . . ?
N37' C66' K1 87.2(9) . . ?
C67' C66' K1 153.2(13) . . ?
C72 C71 C76 121.3(12) . . ?
C72 C71 C77 119.5(15) . . ?
C76 C71 C77 119.1(15) . . ?
C73 C72 C71 119.6(12) . . ?
C72 C73 C74 119.5(12) . . ?
C73 C74 C75 121.1(12) . . ?
C76 C75 C74 118.6(13) . . ?
C71 C76 C75 119.8(13) . . ?
C76' C71' C72' 119.1(11) . . ?
C76' C71' C77' 126.8(14) . . ?
C72' C71' C77' 114.1(14) . . ?
C73' C72' C71' 121.9(13) . . ?
C74' C73' C72' 119.0(13) . . ?
C73' C74' C75' 119.6(12) . . ?
C74' C75' C76' 121.4(12) . . ?
C71' C76' C75' 118.9(12) . . ?
C82 C81 C86 117.7 . . ?
C82 C81 C87 120.1 . . ?
C86 C81 C87 119.9 . . ?
C83 C82 C81 116.0 . . ?
C82 C83 C84 117.5 . . ?
C85 C84 C83 131.5 . . ?
C84 C85 C86 119.6 . . ?
C85 C86 C81 115.0 . . ?
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
K1 O2 2.585(4) 3_657 ?
K1 O1 2.692(4) 3_657 ?
K1 O3 2.747(4) . ?
K1 O1 2.752(5) . ?
K1 N31 2.895(7) . ?
K1 P31 3.341(2) . ?
K1 C66' 3.387(18) . ?
K1 K1 3.749(3) 3_657 ?
K1 P11 3.833(2) . ?
K1 K3 4.014(2) 3_657 ?
K1 K3 4.0342(19) . ?
K1 K2 4.045(2) . ?
K2 O3 2.602(5) . ?
K2 N12 2.720(5) . ?
K2 O2 2.839(5) . ?
K2 N21 2.944(5) . ?
K2 O1 2.967(4) . ?
K2 N26 3.091(6) . ?
K2 P21 3.274(2) . ?
K2 P11 3.360(2) . ?
K2 C43 3.489(8) . ?
K2 P23 3.586(2) . ?
K2 K3 3.909(2) . ?
K3 O3 2.682(5) . ?
K3 O2 2.683(5) . ?
K3 N11 2.761(6) 3_657 ?
K3 N22 2.898(5) . ?
K3 N32 2.949(6) . ?
K3 O1 3.056(4) 3_657 ?
K3 P31 3.355(2) . ?
K3 P21 3.363(2) . ?
K3 P11 3.377(2) 3_657 ?
K3 K1 4.014(2) 3_657 ?
P11 O1 1.507(5) . ?
P11 N11 1.607(5) . ?
P11 N12 1.613(6) . ?
P11 K3 3.377(2) 3_657 ?
P12 N12 1.589(5) . ?
P12 N13 1.601(6) . ?
P12 N15 1.667(6) . ?
P12 N14 1.675(6) . ?
P13 N13 1.576(6) . ?
P13 N11 1.593(5) . ?
P13 N16 1.660(6) . ?
P13 N17 1.684(6) . ?
O1 K1 2.692(4) 3_657 ?
O1 K3 3.056(4) 3_657 ?
N11 K3 2.761(6) 3_657 ?
P21 O2 1.495(4) . ?
P21 N21 1.607(6) . ?
P21 N22 1.627(6) . ?
P22 N22 1.575(6) . ?
P22 N23 1.583(6) . ?
P22 N24 1.666(6) . ?
P22 N25 1.673(5) . ?
P23 N23 1.589(6) . ?
P23 N21 1.590(6) . ?
P23 N27 1.652(6) . ?
P23 N26 1.680(6) . ?
O2 K1 2.585(4) 3_657 ?
P31 O3 1.501(5) . ?
P31 N31 1.609(6) . ?
P31 N32 1.612(6) . ?
P32 N32 1.602(6) . ?
P32 N33 1.602(6) . ?
P32 N34 1.659(7) . ?
P32 N35 1.683(7) . ?
P33 N31 1.564(7) . ?
P33 N37 1.577(13) . ?
P33 N33 1.584(6) . ?
P33 N36 1.662(13) . ?
P33 N36' 1.693(11) . ?
P33 N37' 1.763(10) . ?
C11 C12 1.473(12) . ?
C12 N14 1.466(11) . ?
N14 C13 1.477(9) . ?
C13 C14 1.502(11) . ?
C14 C15 1.509(11) . ?
C15 N15 1.480(9) . ?
N15 C16 1.469(9) . ?
C16 C17 1.484(10) . ?
C21 C22 1.515(12) . ?
C22 N16 1.478(9) . ?
N16 C23 1.469(9) . ?
C23 C24 1.507(10) . ?
C24 C25 1.510(10) . ?
C25 N17 1.463(9) . ?
N17 C26' 1.492(17) . ?
N17 C26 1.506(11) . ?
C26 C27 1.522(14) . ?
C26' C27' 1.516(19) . ?
C31 C32 1.417(12) . ?
C32 N24 1.443(10) . ?
N24 C33 1.477(9) . ?
C33 C34 1.496(10) . ?
C34 C35 1.499(12) . ?
C35 N25 1.471(9) . ?
N25 C36 1.448(9) . ?
C36 C37 1.511(11) . ?
C41 C42 1.486(10) . ?
C42 N26 1.483(9) . ?
N26 C43 1.477(9) . ?
C43 C44 1.535(11) . ?
C44 C45 1.522(11) . ?
C45 N27 1.474(10) . ?
N27 C46 1.469(12) . ?
C46 C47 1.374(15) . ?
C51 C52 1.554(12) . ?
C52 N34 1.411(11) . ?
N34 C53 1.478(10) . ?
C53 C54 1.442(14) . ?
C54 C55 1.449(16) . ?
C55 N35 1.531(12) . ?
N35 C56 1.386(12) . ?
N35 C56' 1.415(19) . ?
C56 C57 1.554(13) . ?
C57 C56' 1.52(2) . ?
C61 C62 1.542(17) . ?
C62 N36 1.476(13) . ?
N36 C63 1.458(14) . ?
C63 C64 1.521(15) . ?
C64 C65 1.501(16) . ?
C65 N37 1.481(14) . ?
N37 C66 1.482(13) . ?
C66 C67 1.480(17) . ?
C61' C62' 1.508(17) . ?
C62' N36' 1.574(14) . ?
N36' C63' 1.470(13) . ?
C63' C64' 1.501(14) . ?
C64' C65' 1.516(14) . ?
C65' N37' 1.475(13) . ?
N37' C66' 1.470(14) . ?
C66' C67' 1.487(18) . ?
C71 C72 1.364(12) . ?
C71 C76 1.368(13) . ?
C71 C77 1.474(18) . ?
C72 C73 1.363(13) . ?
C73 C74 1.374(13) . ?
C74 C75 1.381(13) . ?
C75 C76 1.374(13) . ?
C71' C76' 1.374(13) . ?
C71' C72' 1.376(13) . ?
C71' C77' 1.498(15) . ?
C72' C73' 1.375(13) . ?
C73' C74' 1.365(13) . ?
C74' C75' 1.378(13) . ?
C75' C76' 1.380(13) . ?
C81 C82 1.3811 . ?
C81 C86 1.4912 . ?
C81 C87 1.5463 . ?
C82 C83 1.2491 . ?
C83 C84 1.4691 . ?
C84 C85 1.0051 . ?
C85 C86 1.3533 . ?
