#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:19:39 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266132 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/05/7060537.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_7060537
loop_
_publ_author_name
'Mutlu Balcı, Ceylan'
'Tümay, Süreyya Oğuz'
'Beşli, Serap'
_publ_section_title
;
 ESIPT on/off switching and crystallization-enhanced emission properties
 of new design phenol-pyrazole modified cyclotriphosphazenes
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8492
_journal_page_last               8505
_journal_paper_doi               10.1039/D1NJ00894C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C42 H30 N7 O6 P3'
_chemical_formula_sum            'C42 H30 N7 O6 P3'
_chemical_formula_weight         821.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-02-13 deposited with the CCDC.	2021-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.634(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.884(9)
_cell_length_b                   11.505(6)
_cell_length_c                   19.587(10)
_cell_measurement_reflns_used    6144
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      21.29
_cell_measurement_theta_min      2.33
_cell_volume                     3792(3)
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1761
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45802
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.210
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1023 before and 0.0562 after correction.
The Ratio of minimum to maximum transmission is 0.8362.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       plate
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         6665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0435P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4127
_reflns_number_total             6665
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00894c2.cif
_cod_data_source_block           20gtu133_319_cd_02_1t_0m
_cod_depositor_comments
'Adding full bibliography for 7060537--7060538.cif.'
_cod_database_code               7060537
_shelx_shelxl_version_number     2017/1
_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   0.981
_shelx_estimated_absorpt_t_min   0.959
_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:
 C1(H1A), C2(H2A), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23),
  C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34),
 C35(H35), C38(H38), C39(H39), C40(H40), C41(H41)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
P1 P 0.35835(4) 0.37909(6) 0.72472(4) 0.0368(2) Uani 1 1 d . . . . .
P2 P 0.24347(4) 0.54400(6) 0.70307(4) 0.0371(2) Uani 1 1 d . . . . .
P3 P 0.20528(4) 0.32335(6) 0.74387(4) 0.03462(19) Uani 1 1 d . . . . .
O1 O 0.48052(15) 0.0915(2) 0.87425(13) 0.0777(7) Uani 1 1 d . . . . .
H1 H 0.460289 0.141518 0.848578 0.117 Uiso 1 1 calc R U . . .
O2 O 0.21351(12) 0.1432(2) 0.55976(10) 0.0617(6) Uani 1 1 d . . . . .
H2 H 0.238345 0.189101 0.585373 0.093 Uiso 1 1 calc R U . . .
O3 O 0.23029(11) 0.64392(14) 0.75616(8) 0.0407(5) Uani 1 1 d . . . . .
O4 O 0.22354(11) 0.60439(15) 0.63183(8) 0.0434(5) Uani 1 1 d . . . . .
O5 O 0.16069(10) 0.30234(15) 0.81043(8) 0.0415(5) Uani 1 1 d . . . . .
O6 O 0.17117(9) 0.22461(14) 0.69346(8) 0.0343(4) Uani 1 1 d . . . . .
N1 N 0.33361(13) 0.50593(18) 0.70434(11) 0.0416(6) Uani 1 1 d . . . . .
N2 N 0.18080(13) 0.44774(18) 0.71756(11) 0.0418(6) Uani 1 1 d . . . . .
N3 N 0.29728(12) 0.29673(17) 0.75594(10) 0.0360(5) Uani 1 1 d . . . . .
N4 N 0.44185(13) 0.38923(19) 0.77665(11) 0.0411(6) Uani 1 1 d . . . . .
N5 N 0.46949(13) 0.2925(2) 0.81238(12) 0.0453(6) Uani 1 1 d . . . . .
N6 N 0.39447(12) 0.30632(19) 0.65817(11) 0.0383(5) Uani 1 1 d . . . . .
N7 N 0.34131(13) 0.24482(19) 0.61652(11) 0.0435(6) Uani 1 1 d . . . . .
C1 C 0.48881(17) 0.4832(3) 0.79354(15) 0.0479(8) Uani 1 1 d . . . . .
H1A H 0.482607 0.557926 0.775812 0.057 Uiso 1 1 calc R U . . .
C2 C 0.54558(18) 0.4471(3) 0.84058(16) 0.0535(8) Uani 1 1 d . . . . .
H2A H 0.586367 0.492006 0.861629 0.064 Uiso 1 1 calc R U . . .
C3 C 0.53166(16) 0.3281(3) 0.85206(14) 0.0430(7) Uani 1 1 d . . . . .
C4 C 0.57229(17) 0.2485(3) 0.90164(14) 0.0470(8) Uani 1 1 d . . . . .
C5 C 0.63801(19) 0.2857(3) 0.94292(16) 0.0636(9) Uani 1 1 d . . . . .
H5 H 0.658149 0.359903 0.936980 0.076 Uiso 1 1 calc R U . . .
C6 C 0.6736(2) 0.2145(4) 0.99234(18) 0.0785(12) Uani 1 1 d . . . . .
H6 H 0.717913 0.240402 1.019421 0.094 Uiso 1 1 calc R U . . .
C7 C 0.6447(2) 0.1066(4) 1.00189(18) 0.0813(12) Uani 1 1 d . . . . .
H7 H 0.668383 0.059737 1.036429 0.098 Uiso 1 1 calc R U . . .
C8 C 0.5812(2) 0.0657(3) 0.96156(18) 0.0726(10) Uani 1 1 d . . . . .
H8 H 0.562881 -0.009594 0.967562 0.087 Uiso 1 1 calc R U . . .
C9 C 0.54394(19) 0.1368(3) 0.91148(15) 0.0556(8) Uani 1 1 d . . . . .
C10 C 0.46683(17) 0.3030(3) 0.63430(16) 0.0516(8) Uani 1 1 d . . . . .
H10 H 0.512407 0.339134 0.653904 0.062 Uiso 1 1 calc R U . . .
C11 C 0.46160(18) 0.2376(2) 0.57658(15) 0.0508(8) Uani 1 1 d . . . . .
H11 H 0.502362 0.219893 0.549087 0.061 Uiso 1 1 calc R U . . .
C12 C 0.38197(16) 0.2020(2) 0.56684(13) 0.0391(7) Uani 1 1 d . . . . .
C13 C 0.34271(17) 0.1255(2) 0.51520(13) 0.0410(7) Uani 1 1 d . . . . .
C14 C 0.3861(2) 0.0745(3) 0.46587(15) 0.0562(8) Uani 1 1 d . . . . .
H14 H 0.440049 0.090250 0.465616 0.067 Uiso 1 1 calc R U . . .
C15 C 0.3500(2) 0.0006(3) 0.41715(15) 0.0671(10) Uani 1 1 d . . . . .
H15 H 0.379743 -0.032471 0.384195 0.080 Uiso 1 1 calc R U . . .
C16 C 0.2713(2) -0.0240(3) 0.41729(16) 0.0647(9) Uani 1 1 d . . . . .
H16 H 0.247211 -0.073522 0.384308 0.078 Uiso 1 1 calc R U . . .
C17 C 0.2274(2) 0.0241(3) 0.46593(15) 0.0610(9) Uani 1 1 d . . . . .
H17 H 0.173606 0.006493 0.466082 0.073 Uiso 1 1 calc R U . . .
C18 C 0.26249(17) 0.0985(3) 0.51470(13) 0.0445(7) Uani 1 1 d . . . . .
C19 C 0.25235(17) 0.7600(2) 0.74781(13) 0.0387(7) Uani 1 1 d . . . . .
C20 C 0.30712(17) 0.8068(3) 0.79547(15) 0.0485(7) Uani 1 1 d . . . . .
H20 H 0.332450 0.759659 0.829096 0.058 Uiso 1 1 calc R U . . .
C21 C 0.32451(19) 0.9226(3) 0.79356(18) 0.0592(9) Uani 1 1 d . . . . .
H21 H 0.361295 0.954611 0.826169 0.071 Uiso 1 1 calc R U . . .
C22 C 0.2879(2) 0.9913(3) 0.7438(2) 0.0626(9) Uani 1 1 d . . . . .
H22 H 0.299862 1.070148 0.742212 0.075 Uiso 1 1 calc R U . . .
C23 C 0.23356(19) 0.9440(3) 0.69632(17) 0.0554(8) Uani 1 1 d . . . . .
H23 H 0.209714 0.991666 0.662270 0.067 Uiso 1 1 calc R U . . .
C24 C 0.21249(16) 0.8268(2) 0.69695(14) 0.0410(7) Uani 1 1 d . . . . .
C25 C 0.14928(17) 0.7784(2) 0.64923(14) 0.0442(7) Uani 1 1 d . . . . .
C26 C 0.0799(2) 0.8415(3) 0.63206(17) 0.0639(9) Uani 1 1 d . . . . .
H26 H 0.074846 0.915638 0.650084 0.077 Uiso 1 1 calc R U . . .
C27 C 0.0193(2) 0.7972(4) 0.5895(2) 0.0783(11) Uani 1 1 d . . . . .
H27 H -0.026374 0.840995 0.578886 0.094 Uiso 1 1 calc R U . . .
C28 C 0.0257(2) 0.6882(4) 0.56239(17) 0.0764(11) Uani 1 1 d . . . . .
H28 H -0.015609 0.658027 0.533446 0.092 Uiso 1 1 calc R U . . .
C29 C 0.0931(2) 0.6231(3) 0.57781(15) 0.0609(9) Uani 1 1 d . . . . .
H29 H 0.097690 0.548770 0.559900 0.073 Uiso 1 1 calc R U . . .
C30 C 0.15342(18) 0.6702(3) 0.62019(13) 0.0435(7) Uani 1 1 d . . . . .
C31 C 0.15542(16) 0.1898(2) 0.83793(13) 0.0403(7) Uani 1 1 d . . . . .
C32 C 0.19687(18) 0.1691(3) 0.90043(15) 0.0578(9) Uani 1 1 d . . . . .
H32 H 0.230511 0.225526 0.920713 0.069 Uiso 1 1 calc R U . . .
C33 C 0.1877(2) 0.0639(4) 0.93229(18) 0.0764(11) Uani 1 1 d . . . . .
H33 H 0.213820 0.049295 0.975047 0.092 Uiso 1 1 calc R U . . .
C34 C 0.1401(3) -0.0183(3) 0.9008(2) 0.0814(12) Uani 1 1 d . . . . .
H34 H 0.135178 -0.090240 0.921697 0.098 Uiso 1 1 calc R U . . .
C35 C 0.0993(2) 0.0026(3) 0.83872(18) 0.0671(10) Uani 1 1 d . . . . .
H35 H 0.067240 -0.055413 0.818238 0.081 Uiso 1 1 calc R U . . .
C36 C 0.10503(17) 0.1095(2) 0.80560(14) 0.0441(7) Uani 1 1 d . . . . .
C37 C 0.05906(17) 0.1341(2) 0.74019(14) 0.0440(7) Uani 1 1 d . . . . .
C38 C -0.01870(19) 0.0961(3) 0.72832(17) 0.0681(10) Uani 1 1 d . . . . .
H38 H -0.042378 0.056907 0.762856 0.082 Uiso 1 1 calc R U . . .
C39 C -0.0612(2) 0.1149(4) 0.66737(19) 0.0866(13) Uani 1 1 d . . . . .
H39 H -0.113200 0.088049 0.660658 0.104 Uiso 1 1 calc R U . . .
C40 C -0.0278(2) 0.1731(4) 0.61569(18) 0.0761(11) Uani 1 1 d . . . . .
H40 H -0.057137 0.185553 0.574074 0.091 Uiso 1 1 calc R U . . .
C41 C 0.04895(18) 0.2131(3) 0.62545(15) 0.0545(8) Uani 1 1 d . . . . .
H41 H 0.072096 0.252936 0.590860 0.065 Uiso 1 1 calc R U . . .
C42 C 0.09060(15) 0.1929(2) 0.68711(14) 0.0373(6) 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 0.00 -3.00 0.0440
1.00 -3.00 2.00 0.0950
0.00 1.00 0.00 0.0510
1.00 0.00 3.00 0.0210
0.00 1.00 -1.00 0.0500
1.00 3.00 -2.00 0.0460
2.00 3.00 -2.00 0.0460
3.00 1.00 -1.00 0.0420
3.00 -1.00 3.00 0.0500
-3.00 2.00 1.00 0.0530
3.00 0.00 -2.00 0.0230
-2.00 0.00 1.00 0.0470
-1.00 -3.00 0.00 0.0910
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
N1 P1 N3 119.74(12) . . ?
N1 P1 N4 106.55(12) . . ?
N1 P1 N6 111.64(12) . . ?
N3 P1 N4 110.77(12) . . ?
N3 P1 N6 106.87(12) . . ?
N4 P1 N6 99.39(11) . . ?
O3 P2 N1 112.21(11) . . ?
O4 P2 O3 103.40(10) . . ?
O4 P2 N1 105.85(11) . . ?
O4 P2 N2 111.88(12) . . ?
N2 P2 O3 105.15(11) . . ?
N2 P2 N1 117.54(12) . . ?
O5 P3 O6 103.41(10) . . ?
O5 P3 N3 112.06(11) . . ?
N2 P3 O5 106.36(11) . . ?
N2 P3 O6 112.19(11) . . ?
N2 P3 N3 117.14(11) . . ?
N3 P3 O6 104.93(10) . . ?
C9 O1 H1 109.5 . . ?
C18 O2 H2 109.5 . . ?
C19 O3 P2 124.42(16) . . ?
C30 O4 P2 119.90(16) . . ?
C31 O5 P3 120.45(16) . . ?
C42 O6 P3 122.86(15) . . ?
P1 N1 P2 120.00(13) . . ?
P3 N2 P2 122.65(14) . . ?
P1 N3 P3 119.70(14) . . ?
N5 N4 P1 119.14(17) . . ?
C1 N4 P1 130.3(2) . . ?
C1 N4 N5 110.5(2) . . ?
C3 N5 N4 105.6(2) . . ?
N7 N6 P1 117.04(17) . . ?
C10 N6 P1 132.2(2) . . ?
C10 N6 N7 110.5(2) . . ?
C12 N7 N6 106.1(2) . . ?
N4 C1 H1A 126.6 . . ?
C2 C1 N4 106.9(3) . . ?
C2 C1 H1A 126.6 . . ?
C1 C2 H2A 126.5 . . ?
C1 C2 C3 106.9(3) . . ?
C3 C2 H2A 126.5 . . ?
N5 C3 C2 110.0(3) . . ?
N5 C3 C4 120.3(3) . . ?
C2 C3 C4 129.6(3) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 C9 118.2(3) . . ?
C9 C4 C3 121.5(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.9(4) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(4) . . ?
C9 C8 H8 120.1 . . ?
O1 C9 C4 123.3(3) . . ?
O1 C9 C8 116.6(3) . . ?
C8 C9 C4 120.1(3) . . ?
N6 C10 H10 126.1 . . ?
N6 C10 C11 107.8(3) . . ?
C11 C10 H10 126.1 . . ?
C10 C11 H11 127.1 . . ?
C10 C11 C12 105.8(2) . . ?
C12 C11 H11 127.1 . . ?
N7 C12 C11 109.8(2) . . ?
N7 C12 C13 119.9(2) . . ?
C11 C12 C13 130.3(3) . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 C18 118.0(3) . . ?
C18 C13 C12 121.9(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
O2 C18 C13 123.7(3) . . ?
O2 C18 C17 115.7(3) . . ?
C17 C18 C13 120.5(3) . . ?
C20 C19 O3 117.8(2) . . ?
C20 C19 C24 122.3(3) . . ?
C24 C19 O3 119.6(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.7(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 118.7 . . ?
C22 C23 C24 122.5(3) . . ?
C24 C23 H23 118.7 . . ?
C19 C24 C23 115.6(3) . . ?
C19 C24 C25 122.1(2) . . ?
C23 C24 C25 122.2(3) . . ?
C26 C25 C24 120.6(3) . . ?
C30 C25 C24 123.2(3) . . ?
C30 C25 C26 116.2(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.6(3) . . ?
C30 C29 H29 120.7 . . ?
C25 C30 O4 119.4(3) . . ?
C29 C30 O4 117.3(3) . . ?
C29 C30 C25 123.3(3) . . ?
C32 C31 O5 117.0(3) . . ?
C36 C31 O5 119.8(2) . . ?
C36 C31 C32 122.9(3) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.0(3) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(3) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.2(3) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.2(3) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C35 116.1(3) . . ?
C31 C36 C37 122.4(2) . . ?
C35 C36 C37 121.5(3) . . ?
C38 C37 C36 120.8(3) . . ?
C42 C37 C36 122.8(3) . . ?
C42 C37 C38 116.4(3) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.6(3) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(3) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.7 . . ?
C42 C41 C40 118.6(3) . . ?
C42 C41 H41 120.7 . . ?
C37 C42 O6 119.3(2) . . ?
C41 C42 O6 117.4(2) . . ?
C41 C42 C37 123.0(3) . . ?
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
P1 N1 1.561(2) . ?
P1 N3 1.561(2) . ?
P1 N4 1.675(2) . ?
P1 N6 1.703(2) . ?
P2 O3 1.5778(18) . ?
P2 O4 1.5708(19) . ?
P2 N1 1.582(2) . ?
P2 N2 1.573(2) . ?
P3 O5 1.5758(19) . ?
P3 O6 1.5828(18) . ?
P3 N2 1.565(2) . ?
P3 N3 1.582(2) . ?
O1 H1 0.8200 . ?
O1 C9 1.351(4) . ?
O2 H2 0.8200 . ?
O2 C18 1.358(3) . ?
O3 C19 1.400(3) . ?
O4 C30 1.408(3) . ?
O5 C31 1.408(3) . ?
O6 C42 1.404(3) . ?
N4 N5 1.376(3) . ?
N4 C1 1.366(3) . ?
N5 C3 1.320(3) . ?
N6 N7 1.361(3) . ?
N6 C10 1.344(3) . ?
N7 C12 1.330(3) . ?
C1 H1A 0.9300 . ?
C1 C2 1.341(4) . ?
C2 H2A 0.9300 . ?
C2 C3 1.410(4) . ?
C3 C4 1.464(4) . ?
C4 C5 1.387(4) . ?
C4 C9 1.390(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.353(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.363(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.355(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.404(4) . ?
C12 C13 1.459(4) . ?
C13 C14 1.389(4) . ?
C13 C18 1.389(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.359(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(4) . ?
C19 C20 1.370(4) . ?
C19 C24 1.388(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.364(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.366(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.394(4) . ?
C24 C25 1.470(4) . ?
C25 C26 1.395(4) . ?
C25 C30 1.373(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.366(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.374(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.372(4) . ?
C31 C32 1.381(4) . ?
C31 C36 1.375(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.377(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.356(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.369(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.398(4) . ?
C36 C37 1.471(4) . ?
C37 C38 1.385(4) . ?
C37 C42 1.383(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.359(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.373(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.374(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.367(4) . ?
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
P1 N4 N5 C3 -175.58(18) . . . . ?
P1 N4 C1 C2 175.9(2) . . . . ?
P1 N6 N7 C12 176.42(17) . . . . ?
P1 N6 C10 C11 -175.4(2) . . . . ?
P2 O3 C19 C20 -118.5(2) . . . . ?
P2 O3 C19 C24 68.5(3) . . . . ?
P2 O4 C30 C25 74.9(3) . . . . ?
P2 O4 C30 C29 -107.3(2) . . . . ?
P3 O5 C31 C32 112.0(2) . . . . ?
P3 O5 C31 C36 -73.6(3) . . . . ?
P3 O6 C42 C37 -70.8(3) . . . . ?
P3 O6 C42 C41 115.0(2) . . . . ?
O3 P2 O4 C30 -48.2(2) . . . . ?
O3 P2 N1 P1 117.69(15) . . . . ?
O3 P2 N2 P3 -115.94(16) . . . . ?
O3 C19 C20 C21 -173.3(2) . . . . ?
O3 C19 C24 C23 174.5(2) . . . . ?
O3 C19 C24 C25 -2.4(4) . . . . ?
O4 P2 O3 C19 -39.7(2) . . . . ?
O4 P2 N1 P1 -130.21(15) . . . . ?
O4 P2 N2 P3 132.49(15) . . . . ?
O5 P3 O6 C42 41.0(2) . . . . ?
O5 P3 N2 P2 126.31(15) . . . . ?
O5 P3 N3 P1 -138.83(13) . . . . ?
O5 C31 C32 C33 174.1(3) . . . . ?
O5 C31 C36 C35 -175.8(2) . . . . ?
O5 C31 C36 C37 3.8(4) . . . . ?
O6 P3 O5 C31 47.2(2) . . . . ?
O6 P3 N2 P2 -121.31(15) . . . . ?
O6 P3 N3 P1 109.64(15) . . . . ?
N1 P1 N3 P3 21.0(2) . . . . ?
N1 P1 N4 N5 168.43(18) . . . . ?
N1 P1 N4 C1 -8.1(3) . . . . ?
N1 P1 N6 N7 -91.1(2) . . . . ?
N1 P1 N6 C10 83.5(3) . . . . ?
N1 P2 O3 C19 73.9(2) . . . . ?
N1 P2 O4 C30 -166.4(2) . . . . ?
N1 P2 N2 P3 9.7(2) . . . . ?
N2 P2 O3 C19 -157.2(2) . . . . ?
N2 P2 O4 C30 64.4(2) . . . . ?
N2 P2 N1 P1 -4.4(2) . . . . ?
N2 P3 O5 C31 165.50(19) . . . . ?
N2 P3 O6 C42 -73.2(2) . . . . ?
N2 P3 N3 P1 -15.5(2) . . . . ?
N3 P1 N1 P2 -10.7(2) . . . . ?
N3 P1 N4 N5 36.6(2) . . . . ?
N3 P1 N4 C1 -139.9(2) . . . . ?
N3 P1 N6 N7 41.6(2) . . . . ?
N3 P1 N6 C10 -143.8(3) . . . . ?
N3 P3 O5 C31 -65.3(2) . . . . ?
N3 P3 O6 C42 158.60(19) . . . . ?
N3 P3 N2 P2 0.1(2) . . . . ?
N4 P1 N1 P2 -137.24(15) . . . . ?
N4 P1 N3 P3 145.56(14) . . . . ?
N4 P1 N6 N7 156.84(19) . . . . ?
N4 P1 N6 C10 -28.6(3) . . . . ?
N4 N5 C3 C2 -1.7(3) . . . . ?
N4 N5 C3 C4 175.1(2) . . . . ?
N4 C1 C2 C3 -0.2(3) . . . . ?
N5 N4 C1 C2 -0.8(3) . . . . ?
N5 C3 C4 C5 179.5(3) . . . . ?
N5 C3 C4 C9 -4.2(4) . . . . ?
N6 P1 N1 P2 115.24(16) . . . . ?
N6 P1 N3 P3 -107.14(15) . . . . ?
N6 P1 N4 N5 -75.5(2) . . . . ?
N6 P1 N4 C1 108.0(2) . . . . ?
N6 N7 C12 C11 -0.6(3) . . . . ?
N6 N7 C12 C13 176.5(2) . . . . ?
N6 C10 C11 C12 0.2(3) . . . . ?
N7 N6 C10 C11 -0.6(3) . . . . ?
N7 C12 C13 C14 -175.8(3) . . . . ?
N7 C12 C13 C18 2.3(4) . . . . ?
C1 N4 N5 C3 1.6(3) . . . . ?
C1 C2 C3 N5 1.2(3) . . . . ?
C1 C2 C3 C4 -175.2(3) . . . . ?
C2 C3 C4 C5 -4.5(4) . . . . ?
C2 C3 C4 C9 171.8(3) . . . . ?
C3 C4 C5 C6 176.0(3) . . . . ?
C3 C4 C9 O1 3.7(5) . . . . ?
C3 C4 C9 C8 -176.4(3) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C5 C4 C9 O1 -179.9(3) . . . . ?
C5 C4 C9 C8 0.0(4) . . . . ?
C5 C6 C7 C8 1.8(6) . . . . ?
C6 C7 C8 C9 -2.2(6) . . . . ?
C7 C8 C9 O1 -178.8(3) . . . . ?
C7 C8 C9 C4 1.3(5) . . . . ?
C9 C4 C5 C6 -0.4(4) . . . . ?
C10 N6 N7 C12 0.7(3) . . . . ?
C10 C11 C12 N7 0.2(3) . . . . ?
C10 C11 C12 C13 -176.5(3) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
C11 C12 C13 C18 178.7(3) . . . . ?
C12 C13 C14 C15 179.1(3) . . . . ?
C12 C13 C18 O2 2.4(4) . . . . ?
C12 C13 C18 C17 -178.8(3) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C14 C13 C18 O2 -179.5(3) . . . . ?
C14 C13 C18 C17 -0.7(4) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C15 C16 C17 C18 0.6(5) . . . . ?
C16 C17 C18 O2 178.8(3) . . . . ?
C16 C17 C18 C13 -0.1(5) . . . . ?
C18 C13 C14 C15 1.0(4) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C19 C24 C25 C26 137.7(3) . . . . ?
C19 C24 C25 C30 -41.1(4) . . . . ?
C20 C19 C24 C23 1.8(4) . . . . ?
C20 C19 C24 C25 -175.1(3) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C21 C22 C23 C24 1.0(5) . . . . ?
C22 C23 C24 C19 -2.1(4) . . . . ?
C22 C23 C24 C25 174.8(3) . . . . ?
C23 C24 C25 C26 -39.0(4) . . . . ?
C23 C24 C25 C30 142.2(3) . . . . ?
C24 C19 C20 C21 -0.5(4) . . . . ?
C24 C25 C26 C27 -178.0(3) . . . . ?
C24 C25 C30 O4 -5.0(4) . . . . ?
C24 C25 C30 C29 177.3(3) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C26 C25 C30 O4 176.2(2) . . . . ?
C26 C25 C30 C29 -1.5(4) . . . . ?
C26 C27 C28 C29 -0.1(6) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C28 C29 C30 O4 -176.3(3) . . . . ?
C28 C29 C30 C25 1.4(5) . . . . ?
C30 C25 C26 C27 0.8(5) . . . . ?
C31 C32 C33 C34 2.0(5) . . . . ?
C31 C36 C37 C38 -140.3(3) . . . . ?
C31 C36 C37 C42 41.3(4) . . . . ?
C32 C31 C36 C35 -1.8(4) . . . . ?
C32 C31 C36 C37 177.8(3) . . . . ?
C32 C33 C34 C35 -1.9(6) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C34 C35 C36 C31 1.9(5) . . . . ?
C34 C35 C36 C37 -177.7(3) . . . . ?
C35 C36 C37 C38 39.3(4) . . . . ?
C35 C36 C37 C42 -139.1(3) . . . . ?
C36 C31 C32 C33 -0.1(5) . . . . ?
C36 C37 C38 C39 -177.9(3) . . . . ?
C36 C37 C42 O6 4.2(4) . . . . ?
C36 C37 C42 C41 178.0(3) . . . . ?
C37 C38 C39 C40 -0.4(6) . . . . ?
C38 C37 C42 O6 -174.3(3) . . . . ?
C38 C37 C42 C41 -0.5(4) . . . . ?
C38 C39 C40 C41 -0.1(6) . . . . ?
C39 C40 C41 C42 0.3(5) . . . . ?
C40 C41 C42 O6 174.0(3) . . . . ?
C40 C41 C42 C37 0.0(5) . . . . ?
C42 C37 C38 C39 0.7(5) . . . . ?
