#------------------------------------------------------------------------------
#$Date: 2023-08-05 12:14:34 +0300 (Sat, 05 Aug 2023) $
#$Revision: 285473 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/25/7062550.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_7062550
loop_
_publ_author_name
'Palabıyık, Duygu'
'Mutlu Balcı, Ceylan'
'Tümay, Süreyya Oğuz'
'Beşli, Serap'
_publ_section_title
;
 Designing inorganic--organic hybrid molecules based on
 carbazole/indole-appended cyclotriphosphazenes and the investigation of
 their photophysical properties
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13866
_journal_page_last               13879
_journal_paper_doi               10.1039/D3NJ01956J
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C42 H36 Cl3 N6 O3 P3'
_chemical_formula_sum            'C42 H36 Cl3 N6 O3 P3'
_chemical_formula_weight         872.03
_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             2023-06-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-06-05 deposited with the CCDC.	2023-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.289(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.743(4)
_cell_length_b                   11.673(2)
_cell_length_c                   16.814(3)
_cell_measurement_reflns_used    1472
_cell_measurement_temperature    172.99
_cell_measurement_theta_max      18.71
_cell_measurement_theta_min      2.43
_cell_volume                     4074.7(13)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection
'Bruker Instrument Service v2013.12.0.0 (Bruker AXS)'
_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      172.99
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.1617
_diffrn_reflns_av_unetI/netI     0.1687
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41764
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         1.962
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.7336
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1289 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.8610.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       needle
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         9342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1859
_refine_ls_R_factor_gt           0.0699
_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)+(0.0812P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4103
_reflns_number_total             9342
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj01956j2.cif
_cod_data_source_block           23gtu174_321_ekt_1_2_siviazot
_cod_depositor_comments
'Adding full bibliography for 7062549--7062550.cif.'
_cod_original_cell_volume        4074.6(14)
_cod_database_code               7062550
_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   0.969
_shelx_estimated_absorpt_t_min   0.932
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C15(H15A,H15B), C16(H16A,H16B), C29(H29A,H29B),
 C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27),
  C32(H32), C33(H33), C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41)
;
_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
Cl1 Cl 0.30507(8) -0.06916(13) 0.59056(11) 0.0746(5) Uani 1 1 d . . . . .
Cl2 Cl 0.22217(6) -0.16819(10) 0.77717(8) 0.0433(4) Uani 1 1 d . . . . .
Cl3 Cl 0.10070(7) -0.02762(11) 0.50407(8) 0.0530(4) Uani 1 1 d . . . . .
P1 P 0.27805(7) 0.07024(11) 0.64311(9) 0.0404(4) Uani 1 1 d . . . . .
P2 P 0.21451(6) 0.00164(10) 0.75197(8) 0.0326(3) Uani 1 1 d . . . . .
P3 P 0.14642(6) 0.07829(10) 0.59522(8) 0.0349(3) Uani 1 1 d . . . . .
O1 O 0.33200(15) 0.1593(3) 0.6455(2) 0.0469(9) Uani 1 1 d . . . . .
O2 O 0.20637(15) 0.0553(2) 0.83264(18) 0.0344(8) Uani 1 1 d . . . . .
O3 O 0.09727(16) 0.1789(3) 0.5741(2) 0.0449(9) Uani 1 1 d . . . . .
N1 N 0.27894(18) 0.0390(3) 0.7357(2) 0.0399(10) Uani 1 1 d . . . . .
N2 N 0.14900(18) 0.0219(3) 0.6812(2) 0.0365(10) Uani 1 1 d . . . . .
N3 N 0.21270(19) 0.1201(3) 0.5830(2) 0.0405(10) Uani 1 1 d . . . . .
N4 N 0.43969(19) 0.3298(3) 0.7128(3) 0.0445(11) Uani 1 1 d . . . . .
N5 N 0.26707(18) 0.2578(3) 0.9288(2) 0.0326(9) Uani 1 1 d . . . . .
N6 N 0.06176(19) 0.4059(3) 0.5105(2) 0.0391(10) Uani 1 1 d . . . . .
C1 C 0.3976(2) 0.1337(5) 0.6976(4) 0.0533(15) Uani 1 1 d . . . . .
H1A H 0.425774 0.120266 0.661941 0.064 Uiso 1 1 calc R U . . .
H1B H 0.397339 0.063258 0.730398 0.064 Uiso 1 1 calc R U . . .
C2 C 0.4228(3) 0.2316(5) 0.7551(3) 0.0544(15) Uani 1 1 d . . . . .
H2A H 0.389820 0.254966 0.781659 0.065 Uiso 1 1 calc R U . . .
H2B H 0.461426 0.206197 0.799619 0.065 Uiso 1 1 calc R U . . .
C3 C 0.4959(2) 0.3372(4) 0.6895(3) 0.0409(12) Uani 1 1 d . . . . .
C4 C 0.5476(2) 0.2639(4) 0.7074(3) 0.0476(14) Uani 1 1 d . . . . .
H4 H 0.548619 0.197660 0.740619 0.057 Uiso 1 1 calc R U . . .
C5 C 0.5978(3) 0.2882(5) 0.6762(4) 0.0563(15) Uani 1 1 d . . . . .
H5 H 0.634076 0.238698 0.688513 0.068 Uiso 1 1 calc R U . . .
C6 C 0.5962(3) 0.3838(6) 0.6273(4) 0.0637(17) Uani 1 1 d . . . . .
H6 H 0.631124 0.397878 0.605569 0.076 Uiso 1 1 calc R U . . .
C7 C 0.5451(3) 0.4594(5) 0.6091(3) 0.0584(17) Uani 1 1 d . . . . .
H7 H 0.544788 0.525376 0.575880 0.070 Uiso 1 1 calc R U . . .
C8 C 0.4930(3) 0.4358(4) 0.6414(3) 0.0443(14) Uani 1 1 d . . . . .
C9 C 0.4322(3) 0.4906(4) 0.6356(3) 0.0488(14) Uani 1 1 d . . . . .
C10 C 0.4021(3) 0.5884(5) 0.5936(4) 0.0676(19) Uani 1 1 d . . . . .
H10 H 0.422234 0.634372 0.561888 0.081 Uiso 1 1 calc R U . . .
C11 C 0.3412(4) 0.6157(5) 0.6001(4) 0.074(2) Uani 1 1 d . . . . .
H11 H 0.319845 0.682379 0.573144 0.088 Uiso 1 1 calc R U . . .
C12 C 0.3111(3) 0.5471(6) 0.6454(4) 0.077(2) Uani 1 1 d . . . . .
H12 H 0.269814 0.568377 0.648718 0.092 Uiso 1 1 calc R U . . .
C13 C 0.3398(3) 0.4493(6) 0.6854(4) 0.0652(18) Uani 1 1 d . . . . .
H13 H 0.318902 0.402378 0.715562 0.078 Uiso 1 1 calc R U . . .
C14 C 0.4007(3) 0.4217(5) 0.6798(3) 0.0479(14) Uani 1 1 d . . . . .
C15 C 0.2547(2) 0.0491(4) 0.9128(3) 0.0384(12) Uani 1 1 d . . . . .
H15A H 0.298113 0.045562 0.905228 0.046 Uiso 1 1 calc R U . . .
H15B H 0.248277 -0.020974 0.942507 0.046 Uiso 1 1 calc R U . . .
C16 C 0.2497(2) 0.1528(4) 0.9631(3) 0.0371(12) Uani 1 1 d . . . . .
H16A H 0.204978 0.159502 0.965731 0.045 Uiso 1 1 calc R U . . .
H16B H 0.278340 0.142786 1.020655 0.045 Uiso 1 1 calc R U . . .
C17 C 0.3308(2) 0.2917(4) 0.9389(3) 0.0353(12) Uani 1 1 d . . . . .
C18 C 0.3880(2) 0.2362(4) 0.9803(3) 0.0392(12) Uani 1 1 d . . . . .
H18 H 0.388020 0.164403 1.006928 0.047 Uiso 1 1 calc R U . . .
C19 C 0.4449(2) 0.2902(4) 0.9811(3) 0.0434(13) Uani 1 1 d . . . . .
H19 H 0.484771 0.254693 1.009335 0.052 Uiso 1 1 calc R U . . .
C20 C 0.4454(3) 0.3942(4) 0.9420(4) 0.0521(15) Uani 1 1 d . . . . .
H20 H 0.485405 0.427527 0.942572 0.063 Uiso 1 1 calc R U . . .
C21 C 0.3887(3) 0.4504(4) 0.9020(3) 0.0457(13) Uani 1 1 d . . . . .
H21 H 0.389466 0.522718 0.876336 0.055 Uiso 1 1 calc R U . . .
C22 C 0.3303(2) 0.3988(4) 0.9001(3) 0.0327(11) Uani 1 1 d . . . . .
C23 C 0.2625(2) 0.4309(4) 0.8654(3) 0.0352(12) Uani 1 1 d . . . . .
C24 C 0.2323(3) 0.5278(4) 0.8243(3) 0.0420(13) Uani 1 1 d . . . . .
H24 H 0.256576 0.589427 0.812139 0.050 Uiso 1 1 calc R U . . .
C25 C 0.1656(3) 0.5324(5) 0.8013(3) 0.0482(14) Uani 1 1 d . . . . .
H25 H 0.144002 0.598521 0.773764 0.058 Uiso 1 1 calc R U . . .
C26 C 0.1299(2) 0.4416(4) 0.8180(3) 0.0386(12) Uani 1 1 d . . . . .
H26 H 0.084235 0.446239 0.800203 0.046 Uiso 1 1 calc R U . . .
C27 C 0.1590(2) 0.3457(4) 0.8596(3) 0.0379(12) Uani 1 1 d . . . . .
H27 H 0.134309 0.284508 0.871462 0.046 Uiso 1 1 calc R U . . .
C28 C 0.2257(2) 0.3413(4) 0.8837(3) 0.0337(11) Uani 1 1 d . . . . .
C29 C 0.1075(3) 0.2787(4) 0.6289(3) 0.0435(13) Uani 1 1 d . . . . .
H29A H 0.150402 0.312849 0.635154 0.052 Uiso 1 1 calc R U . . .
H29B H 0.104846 0.256935 0.684640 0.052 Uiso 1 1 calc R U . . .
C30 C 0.0554(3) 0.3613(4) 0.5880(3) 0.0463(14) Uani 1 1 d . . . . .
H30A H 0.013209 0.322598 0.577022 0.056 Uiso 1 1 calc R U . . .
H30B H 0.056306 0.425829 0.626575 0.056 Uiso 1 1 calc R U . . .
C31 C 0.0947(2) 0.5057(4) 0.5038(3) 0.0389(12) Uani 1 1 d . . . . .
C32 C 0.1273(3) 0.5836(4) 0.5646(3) 0.0467(14) Uani 1 1 d . . . . .
H32 H 0.130664 0.571624 0.621624 0.056 Uiso 1 1 calc R U . . .
C33 C 0.1542(3) 0.6776(4) 0.5398(4) 0.0503(15) Uani 1 1 d . . . . .
H33 H 0.177179 0.730894 0.580530 0.060 Uiso 1 1 calc R U . . .
C34 C 0.1490(2) 0.6974(4) 0.4565(3) 0.0468(14) Uani 1 1 d . . . . .
H34 H 0.167686 0.764283 0.441171 0.056 Uiso 1 1 calc R U . . .
C35 C 0.1172(2) 0.6211(4) 0.3964(3) 0.0419(13) Uani 1 1 d . . . . .
H35 H 0.113642 0.635222 0.339597 0.050 Uiso 1 1 calc R U . . .
C36 C 0.0898(2) 0.5219(4) 0.4191(3) 0.0334(11) Uani 1 1 d . . . . .
C37 C 0.0521(2) 0.4287(4) 0.3736(3) 0.0343(11) Uani 1 1 d . . . . .
C38 C 0.0315(2) 0.4001(4) 0.2890(3) 0.0394(12) Uani 1 1 d . . . . .
H38 H 0.042828 0.446001 0.248855 0.047 Uiso 1 1 calc R U . . .
C39 C -0.0059(2) 0.3027(5) 0.2655(3) 0.0488(14) Uani 1 1 d . . . . .
H39 H -0.020728 0.281626 0.208433 0.059 Uiso 1 1 calc R U . . .
C40 C -0.0222(2) 0.2350(4) 0.3249(4) 0.0484(14) Uani 1 1 d . . . . .
H40 H -0.048387 0.169190 0.307062 0.058 Uiso 1 1 calc R U . . .
C41 C -0.0016(2) 0.2606(4) 0.4076(4) 0.0467(14) Uani 1 1 d . . . . .
H41 H -0.012339 0.213317 0.447470 0.056 Uiso 1 1 calc R U . . .
C42 C 0.0357(2) 0.3586(4) 0.4316(3) 0.0374(12) 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'
Cl Cl 0.1484 0.1585 '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 -1.00 2.00 0.0590
3.00 -1.00 1.00 0.0360
-3.00 1.00 -1.00 0.0180
-2.00 3.00 -2.00 0.0400
0.00 1.00 0.00 0.0420
-3.00 0.00 1.00 0.0540
-2.00 3.00 2.00 0.0560
3.00 0.00 -1.00 0.0790
3.00 3.00 1.00 0.0550
-3.00 -1.00 -1.00 0.0180
3.00 -1.00 -1.00 0.0600
3.00 0.00 1.00 0.0400
2.00 1.00 -2.00 0.0820
-3.00 1.00 3.00 0.0670
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
O1 P1 Cl1 103.55(15) . . ?
O1 P1 N1 109.7(2) . . ?
O1 P1 N3 107.2(2) . . ?
N1 P1 Cl1 108.79(17) . . ?
N3 P1 Cl1 109.75(17) . . ?
N3 P1 N1 117.0(2) . . ?
O2 P2 Cl2 103.64(12) . . ?
O2 P2 N1 112.4(2) . . ?
O2 P2 N2 106.65(19) . . ?
N1 P2 Cl2 106.68(16) . . ?
N1 P2 N2 118.7(2) . . ?
N2 P2 Cl2 107.71(16) . . ?
O3 P3 Cl3 98.14(14) . . ?
O3 P3 N2 111.1(2) . . ?
O3 P3 N3 109.0(2) . . ?
N2 P3 Cl3 108.72(16) . . ?
N2 P3 N3 117.4(2) . . ?
N3 P3 Cl3 110.80(16) . . ?
C1 O1 P1 118.0(3) . . ?
C15 O2 P2 123.8(3) . . ?
C29 O3 P3 119.5(3) . . ?
P2 N1 P1 118.9(2) . . ?
P3 N2 P2 122.2(2) . . ?
P1 N3 P3 118.6(2) . . ?
C3 N4 C2 123.9(4) . . ?
C14 N4 C2 126.6(4) . . ?
C14 N4 C3 109.0(4) . . ?
C17 N5 C16 123.7(4) . . ?
C28 N5 C16 127.4(4) . . ?
C28 N5 C17 108.9(4) . . ?
C31 N6 C30 124.4(4) . . ?
C31 N6 C42 109.2(4) . . ?
C42 N6 C30 126.4(4) . . ?
O1 C1 H1A 109.7 . . ?
O1 C1 H1B 109.7 . . ?
O1 C1 C2 109.6(4) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
N4 C2 C1 112.7(4) . . ?
N4 C2 H2A 109.0 . . ?
N4 C2 H2B 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N4 C3 C8 108.8(5) . . ?
C4 C3 N4 129.0(5) . . ?
C4 C3 C8 122.2(5) . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.7(5) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.7(6) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.2(5) . . ?
C8 C7 H7 120.9 . . ?
C3 C8 C7 118.5(5) . . ?
C3 C8 C9 106.6(5) . . ?
C7 C8 C9 134.9(5) . . ?
C10 C9 C8 132.5(6) . . ?
C10 C9 C14 120.5(6) . . ?
C14 C9 C8 106.9(5) . . ?
C9 C10 H10 121.4 . . ?
C11 C10 C9 117.2(6) . . ?
C11 C10 H10 121.4 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(6) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.7(7) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 121.3 . . ?
C12 C13 C14 117.5(7) . . ?
C14 C13 H13 121.3 . . ?
N4 C14 C9 108.7(5) . . ?
N4 C14 C13 129.6(6) . . ?
C13 C14 C9 121.7(6) . . ?
O2 C15 H15A 109.8 . . ?
O2 C15 H15B 109.8 . . ?
O2 C15 C16 109.4(4) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
N5 C16 C15 112.8(4) . . ?
N5 C16 H16A 109.0 . . ?
N5 C16 H16B 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N5 C17 C22 108.9(4) . . ?
C18 C17 N5 129.3(4) . . ?
C18 C17 C22 121.8(4) . . ?
C17 C18 H18 121.4 . . ?
C19 C18 C17 117.2(5) . . ?
C19 C18 H18 121.4 . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.9(5) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.1(5) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.6(5) . . ?
C22 C21 H21 120.7 . . ?
C17 C22 C23 106.3(4) . . ?
C21 C22 C17 119.3(4) . . ?
C21 C22 C23 134.4(4) . . ?
C24 C23 C22 132.9(5) . . ?
C24 C23 C28 120.1(5) . . ?
C28 C23 C22 107.0(4) . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.2(5) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(5) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(5) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 121.2 . . ?
C26 C27 C28 117.6(5) . . ?
C28 C27 H27 121.2 . . ?
N5 C28 C23 108.9(4) . . ?
C27 C28 N5 129.5(4) . . ?
C27 C28 C23 121.5(4) . . ?
O3 C29 H29A 110.6 . . ?
O3 C29 H29B 110.6 . . ?
O3 C29 C30 105.8(4) . . ?
H29A C29 H29B 108.7 . . ?
C30 C29 H29A 110.6 . . ?
C30 C29 H29B 110.6 . . ?
N6 C30 C29 112.6(4) . . ?
N6 C30 H30A 109.1 . . ?
N6 C30 H30B 109.1 . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
N6 C31 C32 130.5(5) . . ?
N6 C31 C36 108.0(4) . . ?
C32 C31 C36 121.5(5) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 C31 118.1(5) . . ?
C33 C32 H32 121.0 . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.8(5) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(5) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.9(5) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C37 107.1(4) . . ?
C35 C36 C31 118.3(5) . . ?
C35 C36 C37 134.4(4) . . ?
C38 C37 C36 132.9(5) . . ?
C42 C37 C36 107.2(4) . . ?
C42 C37 C38 119.9(5) . . ?
C37 C38 H38 121.0 . . ?
C39 C38 C37 118.0(5) . . ?
C39 C38 H38 121.0 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.8(5) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 121.9(5) . . ?
C41 C40 H40 119.1 . . ?
C40 C41 H41 121.2 . . ?
C40 C41 C42 117.7(5) . . ?
C42 C41 H41 121.2 . . ?
N6 C42 C37 108.4(4) . . ?
C41 C42 N6 129.8(5) . . ?
C41 C42 C37 121.8(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
Cl1 P1 2.021(2) . ?
Cl2 P2 2.0237(17) . ?
Cl3 P3 1.9900(18) . ?
P1 O1 1.559(3) . ?
P1 N1 1.593(4) . ?
P1 N3 1.589(4) . ?
P2 O2 1.551(3) . ?
P2 N1 1.567(4) . ?
P2 N2 1.579(4) . ?
P3 O3 1.557(3) . ?
P3 N2 1.574(4) . ?
P3 N3 1.592(4) . ?
O1 C1 1.465(6) . ?
O2 C15 1.444(5) . ?
O3 C29 1.460(5) . ?
N4 C2 1.452(6) . ?
N4 C3 1.391(6) . ?
N4 C14 1.378(6) . ?
N5 C16 1.451(5) . ?
N5 C17 1.402(6) . ?
N5 C28 1.389(5) . ?
N6 C30 1.448(6) . ?
N6 C31 1.389(6) . ?
N6 C42 1.393(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.492(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.374(7) . ?
C3 C8 1.399(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.422(7) . ?
C8 C9 1.445(7) . ?
C9 C10 1.399(7) . ?
C9 C14 1.403(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.498(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.392(6) . ?
C17 C22 1.409(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(6) . ?
C22 C23 1.464(7) . ?
C23 C24 1.385(6) . ?
C23 C28 1.405(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.370(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.491(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.394(7) . ?
C31 C36 1.410(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.367(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.370(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.405(6) . ?
C36 C37 1.438(6) . ?
C37 C38 1.399(6) . ?
C37 C42 1.398(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.399(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.361(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(7) . ?
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
Cl1 P1 O1 C1 -64.4(4) . . . . ?
Cl1 P1 N1 P2 -96.1(3) . . . . ?
Cl1 P1 N3 P3 92.8(3) . . . . ?
Cl2 P2 O2 C15 63.0(3) . . . . ?
Cl2 P2 N1 P1 108.5(2) . . . . ?
Cl2 P2 N2 P3 -121.2(2) . . . . ?
Cl3 P3 O3 C29 175.9(3) . . . . ?
Cl3 P3 N2 P2 124.0(2) . . . . ?
Cl3 P3 N3 P1 -107.0(2) . . . . ?
P1 O1 C1 C2 -126.9(4) . . . . ?
P2 O2 C15 C16 150.3(3) . . . . ?
P3 O3 C29 C30 175.9(3) . . . . ?
O1 P1 N1 P2 151.3(2) . . . . ?
O1 P1 N3 P3 -155.4(3) . . . . ?
O1 C1 C2 N4 -73.9(5) . . . . ?
O2 P2 N1 P1 -138.5(2) . . . . ?
O2 P2 N2 P3 128.0(3) . . . . ?
O2 C15 C16 N5 -67.1(5) . . . . ?
O3 P3 N2 P2 -129.1(3) . . . . ?
O3 P3 N3 P1 146.1(2) . . . . ?
O3 C29 C30 N6 -67.0(5) . . . . ?
N1 P1 O1 C1 51.6(4) . . . . ?
N1 P1 N3 P3 -31.8(4) . . . . ?
N1 P2 O2 C15 -51.8(4) . . . . ?
N1 P2 N2 P3 0.0(4) . . . . ?
N2 P2 O2 C15 176.5(3) . . . . ?
N2 P2 N1 P1 -13.2(4) . . . . ?
N2 P3 O3 C29 62.1(4) . . . . ?
N2 P3 N3 P1 18.7(4) . . . . ?
N3 P1 O1 C1 179.6(4) . . . . ?
N3 P1 N1 P2 28.9(4) . . . . ?
N3 P3 O3 C29 -68.7(4) . . . . ?
N3 P3 N2 P2 -2.7(4) . . . . ?
N4 C3 C4 C5 179.0(5) . . . . ?
N4 C3 C8 C7 -178.7(4) . . . . ?
N4 C3 C8 C9 0.2(5) . . . . ?
N5 C17 C18 C19 -179.6(5) . . . . ?
N5 C17 C22 C21 -180.0(4) . . . . ?
N5 C17 C22 C23 0.4(5) . . . . ?
N6 C31 C32 C33 -178.1(5) . . . . ?
N6 C31 C36 C35 177.1(4) . . . . ?
N6 C31 C36 C37 0.4(5) . . . . ?
C2 N4 C3 C4 -6.9(8) . . . . ?
C2 N4 C3 C8 172.6(4) . . . . ?
C2 N4 C14 C9 -172.8(5) . . . . ?
C2 N4 C14 C13 6.9(9) . . . . ?
C3 N4 C2 C1 -77.6(6) . . . . ?
C3 N4 C14 C9 -0.8(5) . . . . ?
C3 N4 C14 C13 178.9(5) . . . . ?
C3 C4 C5 C6 -0.6(8) . . . . ?
C3 C8 C9 C10 -177.3(5) . . . . ?
C3 C8 C9 C14 -0.7(5) . . . . ?
C4 C3 C8 C7 0.9(7) . . . . ?
C4 C3 C8 C9 179.8(5) . . . . ?
C4 C5 C6 C7 1.3(9) . . . . ?
C5 C6 C7 C8 -0.8(8) . . . . ?
C6 C7 C8 C3 -0.3(7) . . . . ?
C6 C7 C8 C9 -178.7(5) . . . . ?
C7 C8 C9 C10 1.3(10) . . . . ?
C7 C8 C9 C14 177.9(5) . . . . ?
C8 C3 C4 C5 -0.5(8) . . . . ?
C8 C9 C10 C11 178.4(5) . . . . ?
C8 C9 C14 N4 0.9(5) . . . . ?
C8 C9 C14 C13 -178.8(5) . . . . ?
C9 C10 C11 C12 -1.2(8) . . . . ?
C10 C9 C14 N4 178.1(4) . . . . ?
C10 C9 C14 C13 -1.7(8) . . . . ?
C10 C11 C12 C13 -0.3(9) . . . . ?
C11 C12 C13 C14 0.7(9) . . . . ?
C12 C13 C14 N4 -179.5(5) . . . . ?
C12 C13 C14 C9 0.2(8) . . . . ?
C14 N4 C2 C1 93.2(6) . . . . ?
C14 N4 C3 C4 -179.2(5) . . . . ?
C14 N4 C3 C8 0.4(5) . . . . ?
C14 C9 C10 C11 2.1(8) . . . . ?
C16 N5 C17 C18 0.7(7) . . . . ?
C16 N5 C17 C22 -178.2(4) . . . . ?
C16 N5 C28 C23 177.5(4) . . . . ?
C16 N5 C28 C27 -0.7(7) . . . . ?
C17 N5 C16 C15 -78.5(5) . . . . ?
C17 N5 C28 C23 -0.9(5) . . . . ?
C17 N5 C28 C27 -179.1(5) . . . . ?
C17 C18 C19 C20 -0.6(7) . . . . ?
C17 C22 C23 C24 176.5(5) . . . . ?
C17 C22 C23 C28 -0.9(5) . . . . ?
C18 C17 C22 C21 1.0(7) . . . . ?
C18 C17 C22 C23 -178.6(4) . . . . ?
C18 C19 C20 C21 1.7(8) . . . . ?
C19 C20 C21 C22 -1.4(8) . . . . ?
C20 C21 C22 C17 0.1(7) . . . . ?
C20 C21 C22 C23 179.6(5) . . . . ?
C21 C22 C23 C24 -3.1(9) . . . . ?
C21 C22 C23 C28 179.5(5) . . . . ?
C22 C17 C18 C19 -0.8(7) . . . . ?
C22 C23 C24 C25 -178.0(5) . . . . ?
C22 C23 C28 N5 1.1(5) . . . . ?
C22 C23 C28 C27 179.5(4) . . . . ?
C23 C24 C25 C26 -0.9(7) . . . . ?
C24 C23 C28 N5 -176.7(4) . . . . ?
C24 C23 C28 C27 1.7(7) . . . . ?
C24 C25 C26 C27 1.7(8) . . . . ?
C25 C26 C27 C28 -0.9(7) . . . . ?
C26 C27 C28 N5 177.2(4) . . . . ?
C26 C27 C28 C23 -0.8(7) . . . . ?
C28 N5 C16 C15 103.3(5) . . . . ?
C28 N5 C17 C18 179.2(5) . . . . ?
C28 N5 C17 C22 0.3(5) . . . . ?
C28 C23 C24 C25 -0.8(7) . . . . ?
C30 N6 C31 C32 -0.6(8) . . . . ?
C30 N6 C31 C36 -179.4(4) . . . . ?
C30 N6 C42 C37 179.1(4) . . . . ?
C30 N6 C42 C41 0.2(8) . . . . ?
C31 N6 C30 C29 -91.7(5) . . . . ?
C31 N6 C42 C37 0.0(5) . . . . ?
C31 N6 C42 C41 -178.9(5) . . . . ?
C31 C32 C33 C34 0.9(7) . . . . ?
C31 C36 C37 C38 179.7(5) . . . . ?
C31 C36 C37 C42 -0.4(5) . . . . ?
C32 C31 C36 C35 -1.8(7) . . . . ?
C32 C31 C36 C37 -178.5(4) . . . . ?
C32 C33 C34 C35 -1.1(8) . . . . ?
C33 C34 C35 C36 -0.2(7) . . . . ?
C34 C35 C36 C31 1.6(7) . . . . ?
C34 C35 C36 C37 177.2(5) . . . . ?
C35 C36 C37 C38 3.8(9) . . . . ?
C35 C36 C37 C42 -176.4(5) . . . . ?
C36 C31 C32 C33 0.5(7) . . . . ?
C36 C37 C38 C39 -179.1(5) . . . . ?
C36 C37 C42 N6 0.3(5) . . . . ?
C36 C37 C42 C41 179.3(4) . . . . ?
C37 C38 C39 C40 -0.3(7) . . . . ?
C38 C37 C42 N6 -179.8(4) . . . . ?
C38 C37 C42 C41 -0.8(7) . . . . ?
C38 C39 C40 C41 -0.8(8) . . . . ?
C39 C40 C41 C42 1.1(7) . . . . ?
C40 C41 C42 N6 178.5(4) . . . . ?
C40 C41 C42 C37 -0.3(7) . . . . ?
C42 N6 C30 C29 89.3(6) . . . . ?
C42 N6 C31 C32 178.5(5) . . . . ?
C42 N6 C31 C36 -0.3(5) . . . . ?
C42 C37 C38 C39 1.1(7) . . . . ?
