#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:40:25 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301076 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/38/7063815.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_7063815
loop_
_publ_author_name
'Mutlu Balcı, Ceylan'
'Palabıyık, Duygu'
'Beşli, Serap'
_publ_section_title
;
 Cyclic phosphazene derivatives combined with two different forms of the
 phenol-pyrazole group: synthesis, spectroscopic and crystallographic
 characterization and stereochemical properties
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9583
_journal_page_last               9599
_journal_paper_doi               10.1039/D5NJ01321F
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C36 H26 N11 O4 P3 [+ solvent]'
_chemical_formula_sum            'C36 H26 N11 O4 P3'
_chemical_formula_weight         769.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-03-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2025-03-03 deposited with the CCDC.	2025-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                97.720(2)
_cell_angle_beta                 104.312(2)
_cell_angle_gamma                92.798(2)
_cell_formula_units_Z            4
_cell_length_a                   12.4130(11)
_cell_length_b                   14.0903(12)
_cell_length_c                   23.476(2)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    173.01
_cell_measurement_theta_max      22.31
_cell_measurement_theta_min      2.24
_cell_volume                     3928.1(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.01
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59955
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.464
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1006 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.8890.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.189
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     978
_refine_ls_number_reflns         13814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0721P)²+8.3360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8680
_reflns_number_total             13814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj01321f2.cif
_cod_data_source_block           21gtu40_321_cpy_01_4t_0m
_cod_depositor_comments
'Adding full bibliography for 7063812--7063815.cif.'
_cod_database_code               7063815
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.962
_shelx_estimated_absorpt_t_min   0.960
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28),
 C29(H29), C32(H32), C33(H33), C34(H34), C35(H35), C1(H1), C2(H2), C5(H5),
 C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16),
 C17(H17), C55(H55), C56(H56), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64),
  C65(H65), C68(H68), C69(H69), C70(H70), C71(H71), C37(H37), C38(H38),
 C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C50(H50), C51(H51),
  C52(H52), C53(H53)
2.b Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4), O7(H7A), O8(H8A)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 250 electrons were 
found in a volume of 716Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH3CH2CH2CH2CH2CH2CH3] per Unit Cell 
which account for 232 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P3 P 0.75433(11) 0.86359(9) 0.49748(6) 0.0430(3) Uani 1 1 d . . . . .
P1 P 0.86199(12) 0.70880(10) 0.53556(7) 0.0479(4) Uani 1 1 d . . . . .
P2 P 0.65974(12) 0.68044(9) 0.45004(7) 0.0478(4) Uani 1 1 d . . . . .
O3 O 0.8764(4) 1.1718(3) 0.6235(2) 0.0899(15) Uani 1 1 d . . . . .
H3 H 0.852583 1.123994 0.596953 0.135 Uiso 1 1 calc R U . . .
O4 O 0.6432(4) 1.1598(3) 0.4197(2) 0.0803(14) Uani 1 1 d . . . . .
H4 H 0.662996 1.110465 0.434537 0.120 Uiso 1 1 calc R U . . .
O1 O 0.8815(3) 0.6822(3) 0.60041(16) 0.0593(10) Uani 1 1 d . . . . .
O2 O 0.6414(3) 0.6325(3) 0.38364(17) 0.0623(11) Uani 1 1 d . . . . .
N3 N 0.8524(3) 0.8199(3) 0.53978(18) 0.0444(10) Uani 1 1 d . . . . .
N1 N 0.7633(4) 0.6410(3) 0.4911(2) 0.0515(11) Uani 1 1 d . . . . .
N2 N 0.6611(3) 0.7925(3) 0.45177(19) 0.0467(11) Uani 1 1 d . . . . .
N8 N 0.6856(3) 0.9381(3) 0.53433(19) 0.0444(10) Uani 1 1 d . . . . .
N9 N 0.7371(4) 1.0251(3) 0.56693(19) 0.0495(11) Uani 1 1 d . . . . .
N10 N 0.8170(3) 0.9385(3) 0.46360(19) 0.0472(11) Uani 1 1 d . . . . .
N11 N 0.7618(3) 1.0126(3) 0.43845(19) 0.0467(11) Uani 1 1 d . . . . .
N4 N 0.9843(4) 0.6820(3) 0.5226(2) 0.0522(11) Uani 1 1 d . . . . .
N5 N 1.0180(4) 0.7140(3) 0.4767(2) 0.0572(12) Uani 1 1 d . . . . .
N6 N 0.5121(4) 0.6796(4) 0.5138(2) 0.0706(14) Uani 1 1 d . . . . .
N7 N 0.5413(4) 0.6400(3) 0.4626(2) 0.0511(11) Uani 1 1 d . . . . .
C19 C 0.5810(4) 0.9212(4) 0.5420(2) 0.0492(13) Uani 1 1 d . . . . .
H19 H 0.530202 0.866235 0.524812 0.059 Uiso 1 1 calc R U . . .
C20 C 0.5642(4) 0.9986(4) 0.5790(3) 0.0533(14) Uani 1 1 d . . . . .
H20 H 0.498895 1.008514 0.592419 0.064 Uiso 1 1 calc R U . . .
C21 C 0.6619(4) 1.0611(4) 0.5935(2) 0.0458(13) Uani 1 1 d . . . . .
C22 C 0.6861(5) 1.1546(4) 0.6316(2) 0.0512(14) Uani 1 1 d . . . . .
C23 C 0.6035(6) 1.1958(4) 0.6559(3) 0.0632(17) Uani 1 1 d . . . . .
H23 H 0.531379 1.162962 0.647487 0.076 Uiso 1 1 calc R U . . .
C24 C 0.6270(7) 1.2841(5) 0.6921(3) 0.077(2) Uani 1 1 d . . . . .
H24 H 0.571252 1.311157 0.708952 0.092 Uiso 1 1 calc R U . . .
C25 C 0.7306(8) 1.3331(5) 0.7038(3) 0.081(2) Uani 1 1 d . . . . .
H25 H 0.745991 1.394245 0.728136 0.097 Uiso 1 1 calc R U . . .
C26 C 0.8115(7) 1.2934(5) 0.6802(3) 0.082(2) Uani 1 1 d . . . . .
H26 H 0.883227 1.326943 0.688777 0.098 Uiso 1 1 calc R U . . .
C27 C 0.7904(6) 1.2055(4) 0.6442(3) 0.0660(17) Uani 1 1 d . . . . .
C28 C 0.9138(5) 0.9262(5) 0.4456(3) 0.0669(17) Uani 1 1 d . . . . .
H28 H 0.965096 0.879598 0.455926 0.080 Uiso 1 1 calc R U . . .
C29 C 0.9211(5) 0.9925(5) 0.4110(3) 0.0700(18) Uani 1 1 d . . . . .
H29 H 0.979458 1.001961 0.392154 0.084 Uiso 1 1 calc R U . . .
C30 C 0.8271(4) 1.0463(4) 0.4072(2) 0.0481(13) Uani 1 1 d . . . . .
C31 C 0.7961(4) 1.1261(4) 0.3753(2) 0.0479(13) Uani 1 1 d . . . . .
C32 C 0.8548(5) 1.1547(5) 0.3367(3) 0.0691(17) Uani 1 1 d . . . . .
H32 H 0.916466 1.120354 0.331426 0.083 Uiso 1 1 calc R U . . .
C33 C 0.8295(6) 1.2293(5) 0.3058(3) 0.0710(18) Uani 1 1 d . . . . .
H33 H 0.872133 1.246135 0.279603 0.085 Uiso 1 1 calc R U . . .
C34 C 0.7413(5) 1.2792(4) 0.3133(3) 0.0622(16) Uani 1 1 d . . . . .
H34 H 0.722720 1.331809 0.292366 0.075 Uiso 1 1 calc R U . . .
C35 C 0.6787(5) 1.2543(4) 0.3509(3) 0.0626(16) Uani 1 1 d . . . . .
H35 H 0.616814 1.288983 0.355431 0.075 Uiso 1 1 calc R U . . .
C36 C 0.7066(4) 1.1784(4) 0.3821(2) 0.0479(13) Uani 1 1 d . . . . .
C1 C 1.1070(4) 0.6653(4) 0.4740(3) 0.0583(15) Uani 1 1 d . . . . .
H1 H 1.150149 0.672638 0.446359 0.070 Uiso 1 1 calc R U . . .
C2 C 1.1298(5) 0.6026(4) 0.5161(3) 0.0569(15) Uani 1 1 d . . . . .
H2 H 1.188444 0.561221 0.521711 0.068 Uiso 1 1 calc R U . . .
C3 C 1.0505(4) 0.6129(3) 0.5474(2) 0.0459(13) Uani 1 1 d . . . . .
C4 C 1.0265(4) 0.5738(3) 0.5968(2) 0.0496(14) Uani 1 1 d . . . . .
C5 C 1.0879(5) 0.5027(4) 0.6223(3) 0.0635(16) Uani 1 1 d . . . . .
H5 H 1.143503 0.475864 0.605185 0.076 Uiso 1 1 calc R U . . .
C6 C 1.0686(6) 0.4716(4) 0.6718(3) 0.0760(19) Uani 1 1 d . . . . .
H6 H 1.110111 0.422461 0.688249 0.091 Uiso 1 1 calc R U . . .
C7 C 0.9895(6) 0.5103(4) 0.6984(3) 0.0689(17) Uani 1 1 d . . . . .
H7 H 0.979199 0.489986 0.733804 0.083 Uiso 1 1 calc R U . . .
C8 C 0.9248(5) 0.5796(4) 0.6726(3) 0.0613(16) Uani 1 1 d . . . . .
H8 H 0.868313 0.605480 0.689338 0.074 Uiso 1 1 calc R U . . .
C12 C 0.9446(5) 0.6092(3) 0.6228(3) 0.0504(14) Uani 1 1 d . . . . .
C10 C 0.4147(5) 0.6298(5) 0.5099(3) 0.0769(19) Uani 1 1 d . . . . .
H10 H 0.371897 0.641653 0.538121 0.092 Uiso 1 1 calc R U . . .
C11 C 0.3831(5) 0.5584(4) 0.4596(3) 0.0672(17) Uani 1 1 d . . . . .
H11 H 0.318333 0.514475 0.448000 0.081 Uiso 1 1 calc R U . . .
C14 C 0.4144(6) 0.4358(4) 0.3443(3) 0.0694(18) Uani 1 1 d . . . . .
H14 H 0.356096 0.410263 0.358926 0.083 Uiso 1 1 calc R U . . .
C15 C 0.4315(6) 0.3945(5) 0.2923(4) 0.080(2) Uani 1 1 d . . . . .
H15 H 0.384715 0.339377 0.270679 0.096 Uiso 1 1 calc R U . . .
C16 C 0.5168(7) 0.4309(5) 0.2693(3) 0.082(2) Uani 1 1 d . . . . .
H16 H 0.526578 0.401380 0.232257 0.099 Uiso 1 1 calc R U . . .
C17 C 0.5860(6) 0.5100(4) 0.3011(3) 0.0696(17) Uani 1 1 d . . . . .
H17 H 0.644391 0.535590 0.286500 0.083 Uiso 1 1 calc R U . . .
C18 C 0.5689(5) 0.5508(4) 0.3541(2) 0.0553(15) Uani 1 1 d . . . . .
P6 P 0.21522(10) 0.67040(9) 0.10006(6) 0.0370(3) Uani 1 1 d . . . . .
P4 P 0.24607(11) 0.85080(9) 0.16494(6) 0.0410(3) Uani 1 1 d . . . . .
P5 P 0.16936(10) 0.82609(9) 0.04205(6) 0.0388(3) Uani 1 1 d . . . . .
O7 O 0.2122(3) 0.3751(3) 0.1850(2) 0.0702(12) Uani 1 1 d . . . . .
H7A H 0.213465 0.420532 0.165283 0.105 Uiso 1 1 calc R U . . .
O8 O 0.2671(3) 0.3765(3) -0.0212(2) 0.0886(16) Uani 1 1 d . . . . .
H8A H 0.258305 0.427136 -0.000094 0.133 Uiso 1 1 calc R U . . .
O5 O 0.1858(3) 0.8933(2) 0.21304(15) 0.0483(9) Uani 1 1 d . . . . .
O6 O 0.2368(3) 0.8658(2) 0.00044(15) 0.0480(9) Uani 1 1 d . . . . .
N14 N 0.2413(3) 0.7380(3) 0.16097(17) 0.0416(10) Uani 1 1 d . . . . .
N12 N 0.1999(3) 0.8904(3) 0.10475(18) 0.0437(10) Uani 1 1 d . . . . .
N13 N 0.1848(3) 0.7157(3) 0.04078(17) 0.0388(9) Uani 1 1 d . . . . .
N19 N 0.1125(3) 0.5842(3) 0.09283(18) 0.0422(10) Uani 1 1 d . . . . .
N20 N 0.1281(3) 0.5094(3) 0.12552(18) 0.0423(10) Uani 1 1 d . . . . .
N21 N 0.3256(3) 0.6044(3) 0.10425(18) 0.0407(10) Uani 1 1 d . . . . .
N22 N 0.3241(3) 0.5255(3) 0.06219(18) 0.0401(10) Uani 1 1 d . . . . .
N16 N 0.4673(4) 0.8633(3) 0.1813(2) 0.0602(13) Uani 1 1 d . . . . .
N15 N 0.3773(3) 0.8993(3) 0.19840(18) 0.0449(10) Uani 1 1 d . . . . .
N18 N -0.0496(3) 0.7933(3) 0.01620(19) 0.0487(11) Uani 1 1 d . . . . .
N17 N 0.0406(3) 0.8394(3) 0.00370(17) 0.0398(10) Uani 1 1 d . . . . .
C55 C 0.0038(5) 0.5811(5) 0.0617(3) 0.080(2) Uani 1 1 d . . . . .
H55 H -0.028102 0.624813 0.036138 0.096 Uiso 1 1 calc R U . . .
C56 C -0.0496(5) 0.5042(5) 0.0741(3) 0.085(2) Uani 1 1 d . . . . .
H56 H -0.126537 0.483221 0.058599 0.102 Uiso 1 1 calc R U . . .
C57 C 0.0287(4) 0.4605(4) 0.1139(2) 0.0446(12) Uani 1 1 d . . . . .
C58 C 0.0157(4) 0.3746(4) 0.1408(2) 0.0451(12) Uani 1 1 d . . . . .
C59 C -0.0900(5) 0.3292(4) 0.1332(3) 0.0601(15) Uani 1 1 d . . . . .
H59 H -0.153075 0.354548 0.110218 0.072 Uiso 1 1 calc R U . . .
C60 C -0.1051(5) 0.2485(4) 0.1584(3) 0.0628(16) Uani 1 1 d . . . . .
H60 H -0.178108 0.219307 0.153273 0.075 Uiso 1 1 calc R U . . .
C61 C -0.0140(5) 0.2102(4) 0.1909(3) 0.0587(15) Uani 1 1 d . . . . .
H61 H -0.023787 0.154105 0.208099 0.070 Uiso 1 1 calc R U . . .
C62 C 0.0903(5) 0.2533(4) 0.1984(3) 0.0594(15) Uani 1 1 d . . . . .
H62 H 0.153137 0.226564 0.220552 0.071 Uiso 1 1 calc R U . . .
C63 C 0.1060(4) 0.3355(4) 0.1740(2) 0.0475(13) Uani 1 1 d . . . . .
C64 C 0.4270(4) 0.6219(4) 0.1441(2) 0.0519(14) Uani 1 1 d . . . . .
H64 H 0.448372 0.671951 0.177083 0.062 Uiso 1 1 calc R U . . .
C65 C 0.4921(4) 0.5540(4) 0.1276(3) 0.0536(15) Uani 1 1 d . . . . .
H65 H 0.567599 0.547046 0.146828 0.064 Uiso 1 1 calc R U . . .
C66 C 0.4251(4) 0.4961(3) 0.0762(2) 0.0373(11) Uani 1 1 d . . . . .
C67 C 0.4535(4) 0.4119(3) 0.0416(2) 0.0395(12) Uani 1 1 d . . . . .
C68 C 0.5613(4) 0.3842(4) 0.0542(3) 0.0562(15) Uani 1 1 d . . . . .
H68 H 0.616430 0.420599 0.086131 0.067 Uiso 1 1 calc R U . . .
C69 C 0.5913(5) 0.3046(4) 0.0215(3) 0.0622(16) Uani 1 1 d . . . . .
H69 H 0.666048 0.287514 0.030873 0.075 Uiso 1 1 calc R U . . .
C70 C 0.5122(5) 0.2513(4) -0.0242(3) 0.0632(16) Uani 1 1 d . . . . .
H70 H 0.531608 0.196648 -0.046660 0.076 Uiso 1 1 calc R U . . .
C71 C 0.4061(5) 0.2767(4) -0.0373(3) 0.0726(19) Uani 1 1 d . . . . .
H71 H 0.351470 0.239405 -0.069104 0.087 Uiso 1 1 calc R U . . .
C72 C 0.3756(5) 0.3566(4) -0.0050(3) 0.0574(15) Uani 1 1 d . . . . .
C37 C 0.5528(5) 0.9217(5) 0.2150(3) 0.0677(17) Uani 1 1 d . . . . .
H37 H 0.627922 0.914600 0.213845 0.081 Uiso 1 1 calc R U . . .
C38 C 0.5214(5) 0.9947(4) 0.2524(3) 0.0612(16) Uani 1 1 d . . . . .
H38 H 0.568375 1.045028 0.279480 0.073 Uiso 1 1 calc R U . . .
C39 C 0.4081(4) 0.9777(4) 0.2414(2) 0.0475(13) Uani 1 1 d . . . . .
C40 C 0.3233(4) 1.0245(3) 0.2641(2) 0.0447(12) Uani 1 1 d . . . . .
C41 C 0.3483(5) 1.1119(4) 0.3034(2) 0.0537(14) Uani 1 1 d . . . . .
H41 H 0.420697 1.144555 0.312947 0.064 Uiso 1 1 calc R U . . .
C42 C 0.2675(6) 1.1496(4) 0.3279(3) 0.0653(17) Uani 1 1 d . . . . .
H42 H 0.284810 1.208124 0.354905 0.078 Uiso 1 1 calc R U . . .
C43 C 0.1619(5) 1.1045(4) 0.3141(3) 0.0610(16) Uani 1 1 d . . . . .
H43 H 0.107424 1.132260 0.331703 0.073 Uiso 1 1 calc R U . . .
C44 C 0.1332(5) 1.0186(4) 0.2748(2) 0.0530(14) Uani 1 1 d . . . . .
H44 H 0.060126 0.987140 0.264912 0.064 Uiso 1 1 calc R U . . .
C45 C 0.2157(4) 0.9817(3) 0.2510(2) 0.0435(12) Uani 1 1 d . . . . .
C46 C -0.1376(4) 0.8208(4) -0.0215(2) 0.0496(13) Uani 1 1 d . . . . .
H46 H -0.212872 0.801110 -0.023438 0.059 Uiso 1 1 calc R U . . .
C47 C -0.1062(5) 0.8821(4) -0.0578(2) 0.0523(14) Uani 1 1 d . . . . .
H47 H -0.154589 0.909890 -0.087962 0.063 Uiso 1 1 calc R U . . .
C48 C 0.0083(4) 0.8941(3) -0.0414(2) 0.0428(13) Uani 1 1 d . . . . .
C49 C 0.0928(4) 0.9444(3) -0.0611(2) 0.0436(12) Uani 1 1 d . . . . .
C50 C 0.0653(5) 1.0071(4) -0.1031(2) 0.0570(15) Uani 1 1 d . . . . .
H50 H -0.010241 1.019515 -0.117816 0.068 Uiso 1 1 calc R U . . .
C51 C 0.1485(7) 1.0509(4) -0.1230(3) 0.076(2) Uani 1 1 d . . . . .
H51 H 0.129669 1.093775 -0.151269 0.091 Uiso 1 1 calc R U . . .
C52 C 0.2577(6) 1.0329(4) -0.1023(3) 0.0673(17) Uani 1 1 d . . . . .
H52 H 0.313902 1.062077 -0.116970 0.081 Uiso 1 1 calc R U . . .
C53 C 0.2865(5) 0.9722(4) -0.0601(3) 0.0570(15) Uani 1 1 d . . . . .
H53 H 0.362125 0.960004 -0.045152 0.068 Uiso 1 1 calc R U . . .
C54 C 0.2035(4) 0.9302(3) -0.0404(2) 0.0447(12) Uani 1 1 d . . . . .
C9 C 0.4840(5) 0.5173(4) 0.3765(3) 0.0551(15) Uani 1 1 d . . . . .
C13 C 0.4663(5) 0.5659(4) 0.4307(3) 0.0541(14) Uani 1 1 d . . . . .
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -2.00 -2.00 0.1080
2.00 3.00 3.00 0.0930
2.00 2.00 3.00 0.1000
-1.00 2.00 0.00 0.0870
-2.00 -2.00 -3.00 0.1050
2.00 -3.00 2.00 0.1000
1.00 0.00 2.00 0.1020
1.00 0.00 3.00 0.0890
-1.00 -1.00 -3.00 0.0970
-1.00 1.00 -2.00 0.0770
-1.00 2.00 -3.00 0.0690
0.00 -1.00 -2.00 0.0880
0.00 1.00 -3.00 0.0650
0.00 -1.00 3.00 0.0700
0.00 2.00 1.00 0.0770
0.00 1.00 2.00 0.0760
1.00 2.00 -3.00 0.0990
-1.00 -2.00 3.00 0.0780
1.00 1.00 -3.00 0.0850
2.00 1.00 -3.00 0.1000
-2.00 -1.00 3.00 0.0700
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
N3 P3 N8 113.1(2) . . ?
N3 P3 N10 105.1(2) . . ?
N2 P3 N3 118.4(2) . . ?
N2 P3 N8 105.1(2) . . ?
N2 P3 N10 111.9(2) . . ?
N8 P3 N10 102.1(2) . . ?
O1 P1 N4 99.0(2) . . ?
N3 P1 O1 107.9(2) . . ?
N3 P1 N1 117.3(2) . . ?
N3 P1 N4 110.0(2) . . ?
N1 P1 O1 110.5(2) . . ?
N1 P1 N4 110.6(2) . . ?
O2 P2 N1 110.4(2) . . ?
O2 P2 N2 108.2(2) . . ?
O2 P2 N7 99.7(2) . . ?
N1 P2 N7 111.1(2) . . ?
N2 P2 N1 117.2(2) . . ?
N2 P2 N7 108.9(2) . . ?
C27 O3 H3 109.5 . . ?
C36 O4 H4 109.5 . . ?
C12 O1 P1 126.3(3) . . ?
C18 O2 P2 126.9(4) . . ?
P1 N3 P3 121.9(3) . . ?
P1 N1 P2 123.0(3) . . ?
P2 N2 P3 121.8(3) . . ?
N9 N8 P3 121.1(3) . . ?
C19 N8 P3 127.4(3) . . ?
C19 N8 N9 111.2(4) . . ?
C21 N9 N8 104.6(4) . . ?
N11 N10 P3 121.2(3) . . ?
C28 N10 P3 127.0(4) . . ?
C28 N10 N11 110.5(4) . . ?
C30 N11 N10 105.1(4) . . ?
N5 N4 P1 120.7(4) . . ?
N5 N4 C3 112.7(4) . . ?
C3 N4 P1 125.4(4) . . ?
C1 N5 N4 103.2(5) . . ?
C10 N6 N7 103.2(5) . . ?
N6 N7 P2 119.3(4) . . ?
C13 N7 P2 128.9(4) . . ?
C13 N7 N6 111.7(4) . . ?
N8 C19 H19 126.8 . . ?
C20 C19 N8 106.4(5) . . ?
C20 C19 H19 126.8 . . ?
C19 C20 H20 126.6 . . ?
C19 C20 C21 106.9(5) . . ?
C21 C20 H20 126.6 . . ?
N9 C21 C20 110.9(5) . . ?
N9 C21 C22 120.4(5) . . ?
C20 C21 C22 128.6(5) . . ?
C23 C22 C21 120.3(5) . . ?
C27 C22 C21 121.4(5) . . ?
C27 C22 C23 118.3(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(7) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(6) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.7(6) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.0(7) . . ?
C27 C26 H26 119.5 . . ?
O3 C27 C22 123.1(5) . . ?
O3 C27 C26 116.5(6) . . ?
C26 C27 C22 120.4(6) . . ?
N10 C28 H28 126.7 . . ?
C29 C28 N10 106.5(5) . . ?
C29 C28 H28 126.7 . . ?
C28 C29 H29 125.9 . . ?
C28 C29 C30 108.1(5) . . ?
C30 C29 H29 125.9 . . ?
N11 C30 C29 109.8(5) . . ?
N11 C30 C31 120.3(5) . . ?
C29 C30 C31 129.9(5) . . ?
C32 C31 C30 121.4(5) . . ?
C32 C31 C36 116.5(5) . . ?
C36 C31 C30 122.1(5) . . ?
C31 C32 H32 118.1 . . ?
C33 C32 C31 123.8(6) . . ?
C33 C32 H32 118.1 . . ?
C32 C33 H33 120.8 . . ?
C32 C33 C34 118.4(6) . . ?
C34 C33 H33 120.8 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.9(6) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(6) . . ?
C36 C35 H35 120.2 . . ?
O4 C36 C31 122.9(5) . . ?
O4 C36 C35 116.3(5) . . ?
C35 C36 C31 120.8(5) . . ?
N5 C1 H1 123.5 . . ?
N5 C1 C2 113.0(5) . . ?
C2 C1 H1 123.5 . . ?
C1 C2 H2 126.9 . . ?
C3 C2 C1 106.2(5) . . ?
C3 C2 H2 126.9 . . ?
N4 C3 C4 119.2(5) . . ?
C2 C3 N4 105.0(5) . . ?
C2 C3 C4 135.8(5) . . ?
C5 C4 C3 121.6(5) . . ?
C12 C4 C3 120.7(5) . . ?
C12 C4 C5 117.7(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(6) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(6) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(6) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.7 . . ?
C12 C8 C7 118.6(6) . . ?
C12 C8 H8 120.7 . . ?
C4 C12 O1 120.8(5) . . ?
C8 C12 O1 116.4(5) . . ?
C8 C12 C4 122.8(5) . . ?
N6 C10 H10 123.6 . . ?
N6 C10 C11 112.7(6) . . ?
C11 C10 H10 123.6 . . ?
C10 C11 H11 127.4 . . ?
C13 C11 C10 105.1(5) . . ?
C13 C11 H11 127.4 . . ?
C15 C14 H14 120.4 . . ?
C15 C14 C9 119.1(7) . . ?
C9 C14 H14 120.4 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.8(6) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(7) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.6(7) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 O2 115.5(5) . . ?
C17 C18 C9 122.8(6) . . ?
C9 C18 O2 121.7(5) . . ?
N14 P6 N13 119.1(2) . . ?
N14 P6 N19 112.8(2) . . ?
N14 P6 N21 104.9(2) . . ?
N13 P6 N19 105.5(2) . . ?
N13 P6 N21 112.4(2) . . ?
N19 P6 N21 100.75(19) . . ?
O5 P4 N14 109.4(2) . . ?
O5 P4 N12 110.5(2) . . ?
O5 P4 N15 99.1(2) . . ?
N14 P4 N15 109.8(2) . . ?
N12 P4 N14 116.1(2) . . ?
N12 P4 N15 110.6(2) . . ?
O6 P5 N13 108.20(19) . . ?
O6 P5 N17 99.37(19) . . ?
N12 P5 O6 110.5(2) . . ?
N12 P5 N13 116.8(2) . . ?
N12 P5 N17 111.5(2) . . ?
N13 P5 N17 109.0(2) . . ?
C63 O7 H7A 109.5 . . ?
C72 O8 H8A 109.5 . . ?
C45 O5 P4 126.3(3) . . ?
C54 O6 P5 127.9(3) . . ?
P6 N14 P4 121.7(3) . . ?
P5 N12 P4 123.8(2) . . ?
P5 N13 P6 121.1(2) . . ?
N20 N19 P6 121.3(3) . . ?
C55 N19 P6 128.0(4) . . ?
C55 N19 N20 110.3(4) . . ?
C57 N20 N19 105.9(4) . . ?
N22 N21 P6 121.4(3) . . ?
C64 N21 P6 127.6(3) . . ?
C64 N21 N22 110.9(4) . . ?
C66 N22 N21 105.4(4) . . ?
C37 N16 N15 103.2(4) . . ?
N16 N15 P4 121.0(3) . . ?
C39 N15 P4 126.9(3) . . ?
C39 N15 N16 112.0(4) . . ?
C46 N18 N17 103.7(4) . . ?
N18 N17 P5 119.9(3) . . ?
N18 N17 C48 112.2(4) . . ?
C48 N17 P5 127.9(4) . . ?
N19 C55 H55 126.6 . . ?
C56 C55 N19 106.8(5) . . ?
C56 C55 H55 126.6 . . ?
C55 C56 H56 126.2 . . ?
C55 C56 C57 107.5(5) . . ?
C57 C56 H56 126.2 . . ?
N20 C57 C56 109.5(5) . . ?
N20 C57 C58 120.3(4) . . ?
C56 C57 C58 130.3(5) . . ?
C59 C58 C57 120.0(5) . . ?
C63 C58 C57 122.1(5) . . ?
C63 C58 C59 117.9(5) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 C58 121.4(6) . . ?
C60 C59 H59 119.3 . . ?
C59 C60 H60 120.1 . . ?
C59 C60 C61 119.8(6) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.5(5) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 119.5 . . ?
C61 C62 C63 121.0(6) . . ?
C63 C62 H62 119.5 . . ?
O7 C63 C58 122.6(5) . . ?
O7 C63 C62 117.1(5) . . ?
C58 C63 C62 120.3(5) . . ?
N21 C64 H64 126.6 . . ?
N21 C64 C65 106.9(5) . . ?
C65 C64 H64 126.6 . . ?
C64 C65 H65 127.0 . . ?
C64 C65 C66 106.1(4) . . ?
C66 C65 H65 127.0 . . ?
N22 C66 C65 110.8(4) . . ?
N22 C66 C67 120.7(4) . . ?
C65 C66 C67 128.5(4) . . ?
C68 C67 C66 120.7(5) . . ?
C68 C67 C72 117.1(5) . . ?
C72 C67 C66 122.2(4) . . ?
C67 C68 H68 119.0 . . ?
C67 C68 C69 122.1(6) . . ?
C69 C68 H68 119.0 . . ?
C68 C69 H69 120.3 . . ?
C70 C69 C68 119.3(5) . . ?
C70 C69 H69 120.3 . . ?
C69 C70 H70 120.1 . . ?
C71 C70 C69 119.8(5) . . ?
C71 C70 H70 120.1 . . ?
C70 C71 H71 119.4 . . ?
C70 C71 C72 121.1(6) . . ?
C72 C71 H71 119.4 . . ?
O8 C72 C67 122.4(5) . . ?
O8 C72 C71 117.1(5) . . ?
C67 C72 C71 120.5(5) . . ?
N16 C37 H37 123.3 . . ?
N16 C37 C38 113.3(5) . . ?
C38 C37 H37 123.3 . . ?
C37 C38 H38 127.6 . . ?
C39 C38 C37 104.7(5) . . ?
C39 C38 H38 127.6 . . ?
N15 C39 C38 106.7(5) . . ?
N15 C39 C40 119.0(5) . . ?
C38 C39 C40 134.3(5) . . ?
C41 C40 C39 121.6(5) . . ?
C45 C40 C39 120.9(5) . . ?
C45 C40 C41 117.4(5) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.6(5) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.2(5) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.2(5) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 121.6 . . ?
C45 C44 C43 116.7(5) . . ?
C45 C44 H44 121.6 . . ?
C40 C45 O5 120.4(4) . . ?
C44 C45 O5 115.7(5) . . ?
C44 C45 C40 123.9(5) . . ?
N18 C46 H46 123.9 . . ?
N18 C46 C47 112.2(5) . . ?
C47 C46 H46 123.9 . . ?
C46 C47 H47 126.7 . . ?
C48 C47 C46 106.5(5) . . ?
C48 C47 H47 126.7 . . ?
N17 C48 C49 119.0(4) . . ?
C47 C48 N17 105.3(5) . . ?
C47 C48 C49 135.6(5) . . ?
C50 C49 C48 121.5(5) . . ?
C54 C49 C48 120.8(4) . . ?
C54 C49 C50 117.7(5) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0(6) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.4(6) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.3(6) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.8 . . ?
C54 C53 C52 118.5(6) . . ?
C54 C53 H53 120.8 . . ?
C49 C54 O6 120.7(5) . . ?
C53 C54 O6 116.1(5) . . ?
C53 C54 C49 123.1(5) . . ?
C14 C9 C13 121.2(6) . . ?
C18 C9 C14 118.4(6) . . ?
C18 C9 C13 120.4(5) . . ?
N7 C13 C11 107.2(5) . . ?
N7 C13 C9 118.8(5) . . ?
C11 C13 C9 134.0(5) . . ?
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
P3 N3 1.577(4) . ?
P3 N2 1.574(4) . ?
P3 N8 1.669(4) . ?
P3 N10 1.674(4) . ?
P1 O1 1.580(4) . ?
P1 N3 1.567(4) . ?
P1 N1 1.578(5) . ?
P1 N4 1.672(5) . ?
P2 O2 1.570(4) . ?
P2 N1 1.578(5) . ?
P2 N2 1.574(4) . ?
P2 N7 1.658(4) . ?
O3 H3 0.8400 . ?
O3 C27 1.359(7) . ?
O4 H4 0.8400 . ?
O4 C36 1.360(6) . ?
O1 C12 1.403(6) . ?
O2 C18 1.412(6) . ?
N8 N9 1.389(5) . ?
N8 C19 1.367(6) . ?
N9 C21 1.330(6) . ?
N10 N11 1.394(6) . ?
N10 C28 1.380(7) . ?
N11 C30 1.331(6) . ?
N4 N5 1.368(6) . ?
N4 C3 1.399(7) . ?
N5 C1 1.338(7) . ?
N6 N7 1.394(6) . ?
N6 C10 1.344(7) . ?
N7 C13 1.367(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.358(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.404(7) . ?
C21 C22 1.463(7) . ?
C22 C23 1.404(8) . ?
C22 C27 1.393(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.369(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.332(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.413(7) . ?
C30 C31 1.449(7) . ?
C31 C32 1.383(8) . ?
C31 C36 1.392(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.361(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.365(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.399(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(7) . ?
C3 C4 1.436(7) . ?
C4 C5 1.398(7) . ?
C4 C12 1.389(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.364(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.401(8) . ?
C8 H8 0.9500 . ?
C8 C12 1.365(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.406(9) . ?
C11 H11 0.9500 . ?
C11 C13 1.375(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.350(9) . ?
C14 C9 1.408(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.407(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(8) . ?
C18 C9 1.378(8) . ?
P6 N14 1.559(4) . ?
P6 N13 1.577(4) . ?
P6 N19 1.678(4) . ?
P6 N21 1.683(4) . ?
P4 O5 1.573(3) . ?
P4 N14 1.577(4) . ?
P4 N12 1.574(4) . ?
P4 N15 1.689(4) . ?
P5 O6 1.573(4) . ?
P5 N12 1.570(4) . ?
P5 N13 1.574(4) . ?
P5 N17 1.663(4) . ?
O7 H7A 0.8400 . ?
O7 C63 1.356(6) . ?
O8 H8A 0.8400 . ?
O8 C72 1.359(6) . ?
O5 C45 1.406(6) . ?
O6 C54 1.410(6) . ?
N19 N20 1.379(5) . ?
N19 C55 1.362(7) . ?
N20 C57 1.330(6) . ?
N21 N22 1.380(5) . ?
N21 C64 1.359(6) . ?
N22 C66 1.317(6) . ?
N16 N15 1.375(6) . ?
N16 C37 1.324(7) . ?
N15 C39 1.362(6) . ?
N18 N17 1.380(6) . ?
N18 C46 1.336(6) . ?
N17 C48 1.384(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.345(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.401(7) . ?
C57 C58 1.458(7) . ?
C58 C59 1.390(7) . ?
C58 C63 1.383(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.375(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.378(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.363(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.384(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.359(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.410(7) . ?
C66 C67 1.454(6) . ?
C67 C68 1.384(7) . ?
C67 C72 1.384(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.391(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.368(8) . ?
C70 H70 0.9500 . ?
C70 C71 1.354(8) . ?
C71 H71 0.9500 . ?
C71 C72 1.393(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.394(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.369(7) . ?
C39 C40 1.441(7) . ?
C40 C41 1.408(7) . ?
C40 C45 1.383(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.368(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.371(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.391(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.374(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.397(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.373(7) . ?
C48 C49 1.440(7) . ?
C49 C50 1.402(7) . ?
C49 C54 1.373(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.386(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.371(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.388(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.369(7) . ?
C9 C13 1.435(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P3 N8 N9 C21 -175.2(3) . . . . ?
P3 N8 C19 C20 174.9(4) . . . . ?
P3 N10 N11 C30 -169.7(4) . . . . ?
P3 N10 C28 C29 168.3(5) . . . . ?
P1 O1 C12 C4 21.9(7) . . . . ?
P1 O1 C12 C8 -161.4(4) . . . . ?
P1 N4 N5 C1 -169.5(4) . . . . ?
P1 N4 C3 C2 168.7(4) . . . . ?
P1 N4 C3 C4 -13.2(7) . . . . ?
P2 O2 C18 C17 -165.6(4) . . . . ?
P2 O2 C18 C9 16.8(8) . . . . ?
P2 N7 C13 C11 178.4(4) . . . . ?
P2 N7 C13 C9 -4.4(8) . . . . ?
O1 P1 N3 P3 -131.0(3) . . . . ?
O1 P1 N1 P2 126.4(3) . . . . ?
O1 P1 N4 N5 -164.7(4) . . . . ?
O1 P1 N4 C3 28.4(5) . . . . ?
O2 P2 N1 P1 128.2(3) . . . . ?
O2 P2 N2 P3 -132.3(3) . . . . ?
O2 P2 N7 N6 -168.1(4) . . . . ?
O2 P2 N7 C13 16.4(5) . . . . ?
O2 C18 C9 C14 179.5(5) . . . . ?
O2 C18 C9 C13 0.7(8) . . . . ?
N3 P3 N2 P2 3.7(4) . . . . ?
N3 P3 N8 N9 66.6(4) . . . . ?
N3 P3 N8 C19 -106.8(5) . . . . ?
N3 P3 N10 N11 -158.6(4) . . . . ?
N3 P3 N10 C28 35.8(5) . . . . ?
N3 P1 O1 C12 -147.2(4) . . . . ?
N3 P1 N1 P2 2.2(4) . . . . ?
N3 P1 N4 N5 -51.8(5) . . . . ?
N3 P1 N4 C3 141.3(4) . . . . ?
N1 P1 O1 C12 83.4(5) . . . . ?
N1 P1 N3 P3 -5.5(4) . . . . ?
N1 P1 N4 N5 79.3(4) . . . . ?
N1 P1 N4 C3 -87.6(5) . . . . ?
N1 P2 O2 C18 94.8(5) . . . . ?
N1 P2 N2 P3 -6.8(4) . . . . ?
N1 P2 N7 N6 75.5(4) . . . . ?
N1 P2 N7 C13 -100.0(5) . . . . ?
N2 P3 N3 P1 2.7(4) . . . . ?
N2 P3 N8 N9 -162.8(4) . . . . ?
N2 P3 N8 C19 23.9(5) . . . . ?
N2 P3 N10 N11 71.6(4) . . . . ?
N2 P3 N10 C28 -94.0(5) . . . . ?
N2 P2 O2 C18 -135.7(4) . . . . ?
N2 P2 N1 P1 3.8(4) . . . . ?
N2 P2 N7 N6 -55.0(5) . . . . ?
N2 P2 N7 C13 129.5(5) . . . . ?
N8 P3 N3 P1 126.3(3) . . . . ?
N8 P3 N2 P2 -123.8(3) . . . . ?
N8 P3 N10 N11 -40.3(4) . . . . ?
N8 P3 N10 C28 154.1(5) . . . . ?
N8 N9 C21 C20 0.4(6) . . . . ?
N8 N9 C21 C22 -179.0(4) . . . . ?
N8 C19 C20 C21 -0.7(6) . . . . ?
N9 N8 C19 C20 1.0(6) . . . . ?
N9 C21 C22 C23 175.0(5) . . . . ?
N9 C21 C22 C27 -4.3(8) . . . . ?
N10 P3 N3 P1 -123.2(3) . . . . ?
N10 P3 N2 P2 126.2(3) . . . . ?
N10 P3 N8 N9 -45.9(4) . . . . ?
N10 P3 N8 C19 140.8(4) . . . . ?
N10 N11 C30 C29 1.7(6) . . . . ?
N10 N11 C30 C31 -179.0(4) . . . . ?
N10 C28 C29 C30 -0.4(7) . . . . ?
N11 N10 C28 C29 1.4(7) . . . . ?
N11 C30 C31 C32 -171.8(5) . . . . ?
N11 C30 C31 C36 8.5(8) . . . . ?
N4 P1 O1 C12 -32.7(5) . . . . ?
N4 P1 N3 P3 122.0(3) . . . . ?
N4 P1 N1 P2 -125.0(3) . . . . ?
N4 N5 C1 C2 0.9(6) . . . . ?
N4 C3 C4 C5 178.2(5) . . . . ?
N4 C3 C4 C12 -5.2(7) . . . . ?
N5 N4 C3 C2 0.9(6) . . . . ?
N5 N4 C3 C4 179.0(4) . . . . ?
N5 C1 C2 C3 -0.4(7) . . . . ?
N6 N7 C13 C11 2.6(7) . . . . ?
N6 N7 C13 C9 179.9(5) . . . . ?
N6 C10 C11 C13 -0.6(8) . . . . ?
N7 P2 O2 C18 -22.1(5) . . . . ?
N7 P2 N1 P1 -122.2(3) . . . . ?
N7 P2 N2 P3 120.3(3) . . . . ?
N7 N6 C10 C11 2.0(7) . . . . ?
C19 N8 N9 C21 -0.9(5) . . . . ?
C19 C20 C21 N9 0.1(6) . . . . ?
C19 C20 C21 C22 179.5(5) . . . . ?
C20 C21 C22 C23 -4.3(8) . . . . ?
C20 C21 C22 C27 176.4(6) . . . . ?
C21 C22 C23 C24 179.7(5) . . . . ?
C21 C22 C27 O3 -1.4(9) . . . . ?
C21 C22 C27 C26 -179.9(6) . . . . ?
C22 C23 C24 C25 1.1(9) . . . . ?
C23 C22 C27 O3 179.3(6) . . . . ?
C23 C22 C27 C26 0.7(9) . . . . ?
C23 C24 C25 C26 -1.0(10) . . . . ?
C24 C25 C26 C27 0.8(11) . . . . ?
C25 C26 C27 O3 -179.3(6) . . . . ?
C25 C26 C27 C22 -0.7(10) . . . . ?
C27 C22 C23 C24 -0.9(8) . . . . ?
C28 N10 N11 C30 -1.9(6) . . . . ?
C28 C29 C30 N11 -0.9(7) . . . . ?
C28 C29 C30 C31 179.9(6) . . . . ?
C29 C30 C31 C32 7.4(10) . . . . ?
C29 C30 C31 C36 -172.2(6) . . . . ?
C30 C31 C32 C33 -179.9(6) . . . . ?
C30 C31 C36 O4 1.3(8) . . . . ?
C30 C31 C36 C35 -179.8(5) . . . . ?
C31 C32 C33 C34 0.2(10) . . . . ?
C32 C31 C36 O4 -178.3(5) . . . . ?
C32 C31 C36 C35 0.5(8) . . . . ?
C32 C33 C34 C35 -0.5(10) . . . . ?
C33 C34 C35 C36 0.9(9) . . . . ?
C34 C35 C36 O4 178.1(5) . . . . ?
C34 C35 C36 C31 -0.8(8) . . . . ?
C36 C31 C32 C33 -0.2(9) . . . . ?
C1 C2 C3 N4 -0.3(6) . . . . ?
C1 C2 C3 C4 -177.9(6) . . . . ?
C2 C3 C4 C5 -4.4(9) . . . . ?
C2 C3 C4 C12 172.2(6) . . . . ?
C3 N4 N5 C1 -1.1(6) . . . . ?
C3 C4 C5 C6 175.4(5) . . . . ?
C3 C4 C12 O1 1.7(8) . . . . ?
C3 C4 C12 C8 -174.7(5) . . . . ?
C4 C5 C6 C7 -1.1(10) . . . . ?
C5 C4 C12 O1 178.5(5) . . . . ?
C5 C4 C12 C8 2.0(8) . . . . ?
C5 C6 C7 C8 2.8(10) . . . . ?
C6 C7 C8 C12 -2.2(9) . . . . ?
C7 C8 C12 O1 -176.9(5) . . . . ?
C7 C8 C12 C4 -0.2(9) . . . . ?
C12 C4 C5 C6 -1.3(8) . . . . ?
C10 N6 N7 P2 -179.1(4) . . . . ?
C10 N6 N7 C13 -2.8(7) . . . . ?
C10 C11 C13 N7 -1.2(7) . . . . ?
C10 C11 C13 C9 -177.9(6) . . . . ?
C14 C15 C16 C17 1.1(11) . . . . ?
C14 C9 C13 N7 175.0(5) . . . . ?
C14 C9 C13 C11 -8.6(10) . . . . ?
C15 C14 C9 C18 -1.3(9) . . . . ?
C15 C14 C9 C13 177.5(6) . . . . ?
C15 C16 C17 C18 -0.3(10) . . . . ?
C16 C17 C18 O2 -178.8(5) . . . . ?
C16 C17 C18 C9 -1.3(9) . . . . ?
C17 C18 C9 C14 2.1(9) . . . . ?
C17 C18 C9 C13 -176.7(5) . . . . ?
C18 C9 C13 N7 -6.3(8) . . . . ?
C18 C9 C13 C11 170.1(6) . . . . ?
P6 N19 N20 C57 173.7(3) . . . . ?
P6 N19 C55 C56 -173.3(5) . . . . ?
P6 N21 N22 C66 175.2(3) . . . . ?
P6 N21 C64 C65 -175.3(4) . . . . ?
P4 O5 C45 C40 -22.8(6) . . . . ?
P4 O5 C45 C44 159.3(4) . . . . ?
P4 N15 C39 C38 -176.0(4) . . . . ?
P4 N15 C39 C40 2.8(7) . . . . ?
P5 O6 C54 C49 -19.4(7) . . . . ?
P5 O6 C54 C53 164.1(4) . . . . ?
P5 N17 C48 C47 -179.3(3) . . . . ?
P5 N17 C48 C49 2.7(6) . . . . ?
O5 P4 N14 P6 137.7(3) . . . . ?
O5 P4 N12 P5 -135.6(3) . . . . ?
O5 P4 N15 N16 162.5(4) . . . . ?
O5 P4 N15 C39 -20.8(5) . . . . ?
O6 P5 N12 P4 -123.2(3) . . . . ?
O6 P5 N13 P6 132.7(3) . . . . ?
O6 P5 N17 N18 165.0(3) . . . . ?
O6 P5 N17 C48 -15.8(4) . . . . ?
N14 P6 N13 P5 -5.8(4) . . . . ?
N14 P6 N19 N20 -70.3(4) . . . . ?
N14 P6 N19 C55 101.8(6) . . . . ?
N14 P6 N21 N22 169.3(3) . . . . ?
N14 P6 N21 C64 -15.6(5) . . . . ?
N14 P4 O5 C45 145.5(4) . . . . ?
N14 P4 N12 P5 -10.4(4) . . . . ?
N14 P4 N15 N16 48.0(4) . . . . ?
N14 P4 N15 C39 -135.3(4) . . . . ?
N12 P4 O5 C45 -85.5(4) . . . . ?
N12 P4 N14 P6 11.9(4) . . . . ?
N12 P4 N15 N16 -81.5(4) . . . . ?
N12 P4 N15 C39 95.2(5) . . . . ?
N12 P5 O6 C54 -93.2(4) . . . . ?
N12 P5 N13 P6 7.2(4) . . . . ?
N12 P5 N17 N18 -78.5(4) . . . . ?
N12 P5 N17 C48 100.8(4) . . . . ?
N13 P6 N14 P4 -4.2(4) . . . . ?
N13 P6 N19 N20 158.1(3) . . . . ?
N13 P6 N19 C55 -29.8(6) . . . . ?
N13 P6 N21 N22 -59.9(4) . . . . ?
N13 P6 N21 C64 115.3(5) . . . . ?
N13 P5 O6 C54 137.7(4) . . . . ?
N13 P5 N12 P4 1.1(4) . . . . ?
N13 P5 N17 N18 51.9(4) . . . . ?
N13 P5 N17 C48 -128.8(4) . . . . ?
N19 P6 N14 P4 -128.7(3) . . . . ?
N19 P6 N13 P5 122.1(3) . . . . ?
N19 P6 N21 N22 52.0(4) . . . . ?
N19 P6 N21 C64 -132.9(5) . . . . ?
N19 N20 C57 C56 0.0(6) . . . . ?
N19 N20 C57 C58 178.8(4) . . . . ?
N19 C55 C56 C57 0.4(9) . . . . ?
N20 N19 C55 C56 -0.5(8) . . . . ?
N20 C57 C58 C59 173.7(5) . . . . ?
N20 C57 C58 C63 -6.4(8) . . . . ?
N21 P6 N14 P4 122.6(3) . . . . ?
N21 P6 N13 P5 -129.0(3) . . . . ?
N21 P6 N19 N20 41.1(4) . . . . ?
N21 P6 N19 C55 -146.8(5) . . . . ?
N21 N22 C66 C65 0.8(5) . . . . ?
N21 N22 C66 C67 178.8(4) . . . . ?
N21 C64 C65 C66 0.3(6) . . . . ?
N22 N21 C64 C65 0.2(6) . . . . ?
N22 C66 C67 C68 176.2(5) . . . . ?
N22 C66 C67 C72 -3.5(7) . . . . ?
N16 N15 C39 C38 0.9(6) . . . . ?
N16 N15 C39 C40 179.7(4) . . . . ?
N16 C37 C38 C39 1.5(8) . . . . ?
N15 P4 O5 C45 30.6(4) . . . . ?
N15 P4 N14 P6 -114.5(3) . . . . ?
N15 P4 N12 P5 115.6(3) . . . . ?
N15 N16 C37 C38 -0.9(7) . . . . ?
N15 C39 C40 C41 -172.6(5) . . . . ?
N15 C39 C40 C45 11.8(7) . . . . ?
N18 N17 C48 C47 0.0(5) . . . . ?
N18 N17 C48 C49 -178.0(4) . . . . ?
N18 C46 C47 C48 -0.6(6) . . . . ?
N17 P5 O6 C54 24.0(4) . . . . ?
N17 P5 N12 P4 127.3(3) . . . . ?
N17 P5 N13 P6 -120.2(3) . . . . ?
N17 N18 C46 C47 0.6(6) . . . . ?
N17 C48 C49 C50 -174.7(4) . . . . ?
N17 C48 C49 C54 7.2(7) . . . . ?
C55 N19 N20 C57 0.3(6) . . . . ?
C55 C56 C57 N20 -0.3(8) . . . . ?
C55 C56 C57 C58 -178.9(6) . . . . ?
C56 C57 C58 C59 -7.7(9) . . . . ?
C56 C57 C58 C63 172.2(6) . . . . ?
C57 C58 C59 C60 -179.5(5) . . . . ?
C57 C58 C63 O7 1.3(8) . . . . ?
C57 C58 C63 C62 -179.4(5) . . . . ?
C58 C59 C60 C61 -1.2(9) . . . . ?
C59 C58 C63 O7 -178.8(5) . . . . ?
C59 C58 C63 C62 0.5(8) . . . . ?
C59 C60 C61 C62 0.6(9) . . . . ?
C60 C61 C62 C63 0.5(9) . . . . ?
C61 C62 C63 O7 178.3(5) . . . . ?
C61 C62 C63 C58 -1.0(8) . . . . ?
C63 C58 C59 C60 0.6(8) . . . . ?
C64 N21 N22 C66 -0.6(5) . . . . ?
C64 C65 C66 N22 -0.7(6) . . . . ?
C64 C65 C66 C67 -178.5(5) . . . . ?
C65 C66 C67 C68 -6.3(8) . . . . ?
C65 C66 C67 C72 174.0(5) . . . . ?
C66 C67 C68 C69 -179.3(5) . . . . ?
C66 C67 C72 O8 -0.7(9) . . . . ?
C66 C67 C72 C71 179.7(5) . . . . ?
C67 C68 C69 C70 -0.6(9) . . . . ?
C68 C67 C72 O8 179.6(6) . . . . ?
C68 C67 C72 C71 0.0(8) . . . . ?
C68 C69 C70 C71 0.4(10) . . . . ?
C69 C70 C71 C72 0.0(10) . . . . ?
C70 C71 C72 O8 -179.8(6) . . . . ?
C70 C71 C72 C67 -0.2(10) . . . . ?
C72 C67 C68 C69 0.4(8) . . . . ?
C37 N16 N15 P4 177.1(4) . . . . ?
C37 N16 N15 C39 0.0(6) . . . . ?
C37 C38 C39 N15 -1.4(6) . . . . ?
C37 C38 C39 C40 -179.9(6) . . . . ?
C38 C39 C40 C41 5.9(10) . . . . ?
C38 C39 C40 C45 -169.8(6) . . . . ?
C39 C40 C41 C42 -174.4(5) . . . . ?
C39 C40 C45 O5 -2.9(7) . . . . ?
C39 C40 C45 C44 174.8(5) . . . . ?
C40 C41 C42 C43 -1.0(9) . . . . ?
C41 C40 C45 O5 -178.7(4) . . . . ?
C41 C40 C45 C44 -1.1(8) . . . . ?
C41 C42 C43 C44 0.1(9) . . . . ?
C42 C43 C44 C45 0.3(8) . . . . ?
C43 C44 C45 O5 177.9(5) . . . . ?
C43 C44 C45 C40 0.2(8) . . . . ?
C45 C40 C41 C42 1.4(8) . . . . ?
C46 N18 N17 P5 179.0(3) . . . . ?
C46 N18 N17 C48 -0.4(5) . . . . ?
C46 C47 C48 N17 0.3(5) . . . . ?
C46 C47 C48 C49 177.8(5) . . . . ?
C47 C48 C49 C50 8.1(9) . . . . ?
C47 C48 C49 C54 -170.1(5) . . . . ?
C48 C49 C50 C51 -177.1(5) . . . . ?
C48 C49 C54 O6 0.2(7) . . . . ?
C48 C49 C54 C53 176.4(5) . . . . ?
C49 C50 C51 C52 0.5(9) . . . . ?
C50 C49 C54 O6 -178.0(4) . . . . ?
C50 C49 C54 C53 -1.8(8) . . . . ?
C50 C51 C52 C53 -1.5(9) . . . . ?
C51 C52 C53 C54 0.8(9) . . . . ?
C52 C53 C54 O6 177.2(5) . . . . ?
C52 C53 C54 C49 0.9(8) . . . . ?
C54 C49 C50 C51 1.1(8) . . . . ?
C9 C14 C15 C16 -0.3(10) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.319 0.489 0.803 357.5 125.2 '2 CH3CH2CH2CH2CH2CH2CH3'
2 -0.319 0.075 0.197 357.5 125.5 '2 CH3CH2CH2CH2CH2CH2CH3'
