#------------------------------------------------------------------------------
#$Date: 2026-03-05 13:21:57 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304873 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/62/1576203.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_1576203
loop_
_publ_author_name
'Escoudé, Emile'
'Pedrón, Manuel'
'Bourqui, Lilian'
'Gontard, Geoffrey'
'Vitale, Maxime R.'
'Ciofini, Ilaria'
'Lakhdar, Sami'
'Grimaud, Laurence'
_publ_section_title
;
 Photochemical activation of pincer-ligated phosphoranides: mechanistic
 insight for reduction of aryl halides.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              579
_journal_page_last               584
_journal_paper_doi               10.1039/d5sc06960b
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C43 H52 N O2 P'
_chemical_formula_sum            'C43 H52 N O2 P'
_chemical_formula_weight         645.82
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-10-01 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                102.9730(10)
_cell_angle_beta                 98.8280(10)
_cell_angle_gamma                106.3890(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0403(2)
_cell_length_b                   12.4082(2)
_cell_length_c                   14.2936(3)
_cell_measurement_reflns_used    9343
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      3.27
_cell_volume                     1941.96(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker APEX-II'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker QUAZAR'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17711
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         3.262
_diffrn_source                   micro-source
_diffrn_source_type              'Incoatec I\uS'
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 SADABS : Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6811
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0511
_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)+(0.0807P)²+0.6025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                6109
_reflns_number_total             6811
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc06960b3.cif
_cod_data_source_block           ee555
_cod_depositor_comments
'Adding full bibliography for 1576202--1576209.cif.'
_cod_original_cell_volume        1941.95(6)
_cod_database_code               1576203
_shelx_shelxl_version_number     2019/3
_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.
;
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
P1 P 0.50094(4) 0.66274(3) 0.17118(3) 0.03082(14) Uani 1 1 d . . . . .
O1 O 0.58631(10) 0.80615(9) 0.19633(8) 0.0367(3) Uani 1 1 d . . . . .
O2 O 0.40027(10) 0.52620(9) 0.14989(8) 0.0344(3) Uani 1 1 d . . . . .
N1 N 0.47595(12) 0.69631(11) 0.28710(10) 0.0314(3) Uani 1 1 d . . . . .
C1 C 0.36232(13) 0.50298(13) 0.23083(11) 0.0296(3) Uani 1 1 d . . . . .
C2 C 0.28981(14) 0.39522(13) 0.23325(12) 0.0319(3) Uani 1 1 d . . . . .
C3 C 0.26107(15) 0.39203(14) 0.32453(13) 0.0350(4) Uani 1 1 d . . . . .
H3 H 0.213915 0.319384 0.330465 0.042 Uiso 1 1 calc R U . . .
C4 C 0.29789(14) 0.48931(14) 0.40649(12) 0.0348(4) Uani 1 1 d . . . . .
C5 C 0.36863(14) 0.59625(14) 0.39917(12) 0.0336(4) Uani 1 1 d . . . . .
H5 H 0.392873 0.664595 0.453502 0.040 Uiso 1 1 calc R U . . .
C6 C 0.40294(13) 0.60146(13) 0.31193(12) 0.0296(3) Uani 1 1 d . . . . .
C7 C 0.56109(14) 0.80102(13) 0.35069(12) 0.0323(3) Uani 1 1 d . . . . .
C8 C 0.58682(15) 0.84387(14) 0.45223(12) 0.0365(4) Uani 1 1 d . . . . .
H8 H 0.544017 0.801215 0.490259 0.044 Uiso 1 1 calc R U . . .
C9 C 0.67668(16) 0.95080(15) 0.49787(13) 0.0397(4) Uani 1 1 d . . . . .
C10 C 0.73876(16) 1.00962(15) 0.43994(14) 0.0420(4) Uani 1 1 d . . . . .
H10 H 0.799755 1.082477 0.471990 0.050 Uiso 1 1 calc R U . . .
C11 C 0.71677(15) 0.96792(14) 0.33732(13) 0.0391(4) Uani 1 1 d . . . . .
C12 C 0.62485(15) 0.86222(14) 0.29515(12) 0.0339(4) Uani 1 1 d . . . . .
C13 C 0.24798(17) 0.28832(14) 0.14241(13) 0.0406(4) Uani 1 1 d . . . . .
C14 C 0.1870(2) 0.31625(17) 0.05278(15) 0.0566(5) Uani 1 1 d . . . . .
H14A H 0.242175 0.383706 0.040499 0.085 Uiso 1 1 calc R U . . .
H14B H 0.164088 0.248307 -0.005321 0.085 Uiso 1 1 calc R U . . .
H14C H 0.115895 0.334562 0.065899 0.085 Uiso 1 1 calc R U . . .
C15 C 0.3566(2) 0.25506(17) 0.12092(18) 0.0599(6) Uani 1 1 d . . . . .
H15A H 0.414730 0.321915 0.110462 0.090 Uiso 1 1 calc R U . . .
H15B H 0.392893 0.233500 0.177040 0.090 Uiso 1 1 calc R U . . .
H15C H 0.331730 0.188478 0.061526 0.090 Uiso 1 1 calc R U . . .
C16 C 0.1587(2) 0.18294(16) 0.15845(16) 0.0585(6) Uani 1 1 d . . . . .
H16A H 0.088634 0.202952 0.172288 0.088 Uiso 1 1 calc R U . . .
H16B H 0.134558 0.116624 0.098909 0.088 Uiso 1 1 calc R U . . .
H16C H 0.195721 0.161645 0.214423 0.088 Uiso 1 1 calc R U . . .
C17A C 0.26269(17) 0.48360(16) 0.50469(13) 0.0432(4) Uani 0.5 1 d . . P A 1
C18A C 0.1766(9) 0.3681(7) 0.4993(8) 0.102(4) Uani 0.5 1 d . . P A 1
H18A H 0.108407 0.346590 0.443538 0.152 Uiso 0.5 1 calc R U P A 1
H18B H 0.215730 0.308372 0.490095 0.152 Uiso 0.5 1 calc R U P A 1
H18C H 0.149040 0.373314 0.560691 0.152 Uiso 0.5 1 calc R U P A 1
C19A C 0.1928(10) 0.5721(8) 0.5252(8) 0.074(2) Uani 0.5 1 d . . P A 1
H19A H 0.121850 0.548323 0.471453 0.111 Uiso 0.5 1 calc R U P A 1
H19B H 0.168710 0.572671 0.587698 0.111 Uiso 0.5 1 calc R U P A 1
H19C H 0.243975 0.650787 0.529187 0.111 Uiso 0.5 1 calc R U P A 1
C20A C 0.3691(7) 0.5228(12) 0.5875(8) 0.083(3) Uani 0.5 1 d . . P A 1
H20A H 0.422403 0.598804 0.587583 0.124 Uiso 0.5 1 calc R U P A 1
H20B H 0.344169 0.530125 0.650151 0.124 Uiso 0.5 1 calc R U P A 1
H20C H 0.410860 0.465183 0.579556 0.124 Uiso 0.5 1 calc R U P A 1
C17B C 0.26269(17) 0.48360(16) 0.50469(13) 0.0432(4) Uani 0.5 1 d . . P A 2
C18B C 0.1587(12) 0.5130(13) 0.5133(11) 0.145(6) Uani 0.5 1 d . . P A 2
H18D H 0.093726 0.463639 0.456365 0.218 Uiso 0.5 1 calc R U P A 2
H18E H 0.136405 0.500091 0.574071 0.218 Uiso 0.5 1 calc R U P A 2
H18F H 0.173921 0.595471 0.515613 0.218 Uiso 0.5 1 calc R U P A 2
C19B C 0.3657(11) 0.5565(13) 0.5901(8) 0.136(6) Uani 0.5 1 d . . P A 2
H19D H 0.435781 0.533564 0.581409 0.203 Uiso 0.5 1 calc R U P A 2
H19E H 0.383014 0.639402 0.593145 0.203 Uiso 0.5 1 calc R U P A 2
H19F H 0.345497 0.544021 0.651603 0.203 Uiso 0.5 1 calc R U P A 2
C20B C 0.2430(13) 0.3587(9) 0.5167(9) 0.141(6) Uani 0.5 1 d . . P A 2
H20D H 0.314531 0.337294 0.510847 0.212 Uiso 0.5 1 calc R U P A 2
H20E H 0.227016 0.357416 0.581709 0.212 Uiso 0.5 1 calc R U P A 2
H20F H 0.175058 0.302579 0.465148 0.212 Uiso 0.5 1 calc R U P A 2
C21 C 0.70930(17) 1.00285(16) 0.61037(14) 0.0460(4) Uani 1 1 d . . . . .
C22 C 0.6248(3) 0.9331(3) 0.66031(17) 0.0919(11) Uani 1 1 d . . . . .
H22A H 0.543548 0.930444 0.634519 0.138 Uiso 1 1 calc R U . . .
H22B H 0.628163 0.853190 0.647047 0.138 Uiso 1 1 calc R U . . .
H22C H 0.648119 0.970451 0.731668 0.138 Uiso 1 1 calc R U . . .
C23 C 0.7065(3) 1.1282(2) 0.63579(19) 0.0814(9) Uani 1 1 d . . . . .
H23A H 0.760715 1.174573 0.604005 0.122 Uiso 1 1 calc R U . . .
H23B H 0.625394 1.127637 0.612186 0.122 Uiso 1 1 calc R U . . .
H23C H 0.731443 1.162885 0.707499 0.122 Uiso 1 1 calc R U . . .
C24 C 0.8353(2) 1.0061(2) 0.65123(17) 0.0613(6) Uani 1 1 d . . . . .
H24A H 0.890604 1.051119 0.619351 0.092 Uiso 1 1 calc R U . . .
H24B H 0.858053 1.043352 0.722602 0.092 Uiso 1 1 calc R U . . .
H24C H 0.838098 0.926091 0.637982 0.092 Uiso 1 1 calc R U . . .
C25 C 0.78592(19) 1.03285(17) 0.27416(16) 0.0528(5) Uani 1 1 d . . . . .
C26 C 0.8881(2) 1.14254(19) 0.33728(18) 0.0645(6) Uani 1 1 d . . . . .
H26A H 0.930140 1.181571 0.294210 0.097 Uiso 1 1 calc R U . . .
H26B H 0.856132 1.196086 0.377429 0.097 Uiso 1 1 calc R U . . .
H26C H 0.943568 1.120193 0.380592 0.097 Uiso 1 1 calc R U . . .
C27 C 0.7003(3) 1.0694(2) 0.2067(2) 0.0813(9) Uani 1 1 d . . . . .
H27A H 0.743722 1.111196 0.165775 0.122 Uiso 1 1 calc R U . . .
H27B H 0.636092 0.999567 0.164096 0.122 Uiso 1 1 calc R U . . .
H27C H 0.666497 1.120898 0.247064 0.122 Uiso 1 1 calc R U . . .
C28 C 0.8414(2) 0.9531(2) 0.2128(2) 0.0781(8) Uani 1 1 d . . . . .
H28A H 0.885569 0.995157 0.172436 0.117 Uiso 1 1 calc R U . . .
H28B H 0.895659 0.930654 0.257014 0.117 Uiso 1 1 calc R U . . .
H28C H 0.778219 0.882718 0.169706 0.117 Uiso 1 1 calc R U . . .
C29 C 0.43136(16) 0.67054(14) 0.05149(12) 0.0380(4) Uani 1 1 d . . . . .
H29A H 0.492835 0.716906 0.024195 0.046 Uiso 1 1 calc R U . . .
H29B H 0.396738 0.590542 0.005548 0.046 Uiso 1 1 calc R U . . .
C30 C 0.33479(17) 0.72568(15) 0.05817(12) 0.0417(4) Uani 1 1 d . . . . .
C31 C 0.3553(2) 0.83938(18) 0.05282(16) 0.0599(6) Uani 1 1 d . . . . .
H31 H 0.431181 0.883951 0.047396 0.072 Uiso 1 1 calc R U . . .
C32 C 0.2645(3) 0.8886(2) 0.0554(2) 0.0791(8) Uani 1 1 d . . . . .
H32 H 0.279304 0.966760 0.051876 0.095 Uiso 1 1 calc R U . . .
C33 C 0.1550(3) 0.8261(3) 0.06294(19) 0.0785(8) Uani 1 1 d . . . . .
H33 H 0.093523 0.860089 0.063800 0.094 Uiso 1 1 calc R U . . .
C34 C 0.1340(2) 0.7140(3) 0.06925(19) 0.0720(7) Uani 1 1 d . . . . .
H34 H 0.057975 0.670278 0.075014 0.086 Uiso 1 1 calc R U . . .
C35 C 0.22378(19) 0.6639(2) 0.06726(16) 0.0547(5) Uani 1 1 d . . . . .
H35 H 0.208575 0.586185 0.072206 0.066 Uiso 1 1 calc R U . . .
C36 C 0.62265(15) 0.61138(14) 0.16740(13) 0.0371(4) Uani 1 1 d . . . . .
C37 C 0.70906(16) 0.58231(15) 0.18245(12) 0.0382(4) Uani 1 1 d . . . . .
C38 C 0.81128(16) 0.54630(16) 0.20052(13) 0.0406(4) Uani 1 1 d . . . . .
C39 C 0.9234(2) 0.6277(2) 0.2343(2) 0.0714(7) Uani 1 1 d . . . . .
H39 H 0.934539 0.708855 0.245463 0.086 Uiso 1 1 calc R U . . .
C40 C 1.0212(2) 0.5886(4) 0.2521(3) 0.0950(10) Uani 1 1 d . . . . .
H40 H 1.099200 0.643834 0.276504 0.114 Uiso 1 1 calc R U . . .
C41 C 1.0053(3) 0.4723(3) 0.2347(2) 0.0855(9) Uani 1 1 d . . . . .
H41 H 1.072237 0.446922 0.246188 0.103 Uiso 1 1 calc R U . . .
C42 C 0.8952(3) 0.3929(3) 0.20122(19) 0.0756(7) Uani 1 1 d . . . . .
H42 H 0.885133 0.311862 0.189226 0.091 Uiso 1 1 calc R U . . .
C43 C 0.7973(2) 0.42806(18) 0.18428(15) 0.0536(5) Uani 1 1 d . . . . .
H43 H 0.719952 0.371424 0.161417 0.064 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 N1 87.69(6) . . ?
O1 P1 O2 172.20(6) . . ?
N1 P1 O2 87.92(6) . . ?
O1 P1 C36 93.77(7) . . ?
N1 P1 C36 112.60(8) . . ?
O2 P1 C36 93.87(7) . . ?
O1 P1 C29 88.52(7) . . ?
N1 P1 C29 134.36(8) . . ?
O2 P1 C29 89.94(7) . . ?
C36 P1 C29 113.03(8) . . ?
C12 O1 P1 113.16(10) . . ?
C1 O2 P1 114.96(9) . . ?
C6 N1 C7 128.59(14) . . ?
C6 N1 P1 114.81(10) . . ?
C7 N1 P1 112.94(11) . . ?
O2 C1 C2 125.03(14) . . ?
O2 C1 C6 112.13(13) . . ?
C2 C1 C6 122.83(15) . . ?
C1 C2 C3 115.14(14) . . ?
C1 C2 C13 121.21(14) . . ?
C3 C2 C13 123.63(14) . . ?
C4 C3 C2 123.58(15) . . ?
C3 C4 C5 118.79(15) . . ?
C3 C4 C17B 122.35(15) . . ?
C5 C4 C17B 118.85(15) . . ?
C3 C4 C17A 122.35(15) . . ?
C5 C4 C17A 118.85(15) . . ?
C6 C5 C4 119.18(14) . . ?
C5 C6 C1 120.38(14) . . ?
C5 C6 N1 130.13(14) . . ?
C1 C6 N1 109.48(14) . . ?
C8 C7 C12 120.69(15) . . ?
C8 C7 N1 130.09(15) . . ?
C12 C7 N1 109.21(14) . . ?
C7 C8 C9 118.80(16) . . ?
C10 C9 C8 118.94(16) . . ?
C10 C9 C21 119.87(16) . . ?
C8 C9 C21 121.18(17) . . ?
C9 C10 C11 123.85(16) . . ?
C12 C11 C10 115.02(16) . . ?
C12 C11 C25 121.44(16) . . ?
C10 C11 C25 123.54(16) . . ?
O1 C12 C7 112.09(14) . . ?
O1 C12 C11 125.22(16) . . ?
C7 C12 C11 122.68(16) . . ?
C16 C13 C15 108.55(16) . . ?
C16 C13 C2 112.10(15) . . ?
C15 C13 C2 108.47(15) . . ?
C16 C13 C14 107.46(17) . . ?
C15 C13 C14 109.77(17) . . ?
C2 C13 C14 110.47(14) . . ?
C20A C17A C18A 112.9(7) . . ?
C20A C17A C4 111.5(4) . . ?
C18A C17A C4 113.4(4) . . ?
C20A C17A C19A 107.7(6) . . ?
C18A C17A C19A 104.7(5) . . ?
C4 C17A C19A 106.0(3) . . ?
C18B C17B C19B 112.0(9) . . ?
C18B C17B C4 113.4(5) . . ?
C19B C17B C4 110.4(5) . . ?
C18B C17B C20B 108.7(7) . . ?
C19B C17B C20B 101.9(8) . . ?
C4 C17B C20B 109.9(4) . . ?
C22 C21 C24 108.9(2) . . ?
C22 C21 C23 108.4(2) . . ?
C24 C21 C23 108.27(19) . . ?
C22 C21 C9 112.44(16) . . ?
C24 C21 C9 109.26(16) . . ?
C23 C21 C9 109.48(18) . . ?
C11 C25 C26 111.97(18) . . ?
C11 C25 C27 108.73(18) . . ?
C26 C25 C27 108.75(19) . . ?
C11 C25 C28 109.79(17) . . ?
C26 C25 C28 107.01(19) . . ?
C27 C25 C28 110.6(2) . . ?
C30 C29 P1 112.16(11) . . ?
C35 C30 C31 118.5(2) . . ?
C35 C30 C29 121.37(17) . . ?
C31 C30 C29 120.16(19) . . ?
C30 C31 C32 120.0(3) . . ?
C33 C32 C31 120.9(2) . . ?
C32 C33 C34 119.6(2) . . ?
C33 C34 C35 120.2(3) . . ?
C30 C35 C34 120.8(2) . . ?
C37 C36 P1 168.54(16) . . ?
C36 C37 C38 179.31(19) . . ?
C39 C38 C43 119.6(2) . . ?
C39 C38 C37 120.57(19) . . ?
C43 C38 C37 119.85(18) . . ?
C38 C39 C40 118.7(3) . . ?
C41 C40 C39 120.6(3) . . ?
C42 C41 C40 120.5(3) . . ?
C41 C42 C43 120.6(3) . . ?
C42 C43 C38 120.1(2) . . ?
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 O1 1.7087(11) . ?
P1 N1 1.7097(13) . ?
P1 O2 1.7113(11) . ?
P1 C36 1.7585(18) . ?
P1 C29 1.8217(17) . ?
O1 C12 1.367(2) . ?
O2 C1 1.3667(19) . ?
N1 C6 1.408(2) . ?
N1 C7 1.413(2) . ?
C1 C2 1.387(2) . ?
C1 C6 1.389(2) . ?
C2 C3 1.406(2) . ?
C2 C13 1.532(2) . ?
C3 C4 1.389(2) . ?
C4 C5 1.396(2) . ?
C4 C17B 1.538(2) . ?
C4 C17A 1.538(2) . ?
C5 C6 1.382(2) . ?
C7 C8 1.381(2) . ?
C7 C12 1.387(2) . ?
C8 C9 1.393(2) . ?
C9 C10 1.389(3) . ?
C9 C21 1.534(2) . ?
C10 C11 1.397(3) . ?
C11 C12 1.389(2) . ?
C11 C25 1.528(3) . ?
C13 C16 1.528(2) . ?
C13 C15 1.532(3) . ?
C13 C14 1.534(3) . ?
C17A C20A 1.485(9) . ?
C17A C18A 1.491(7) . ?
C17A C19A 1.567(9) . ?
C17B C18B 1.414(11) . ?
C17B C19B 1.501(11) . ?
C17B C20B 1.553(9) . ?
C21 C22 1.516(3) . ?
C21 C24 1.525(3) . ?
C21 C23 1.528(3) . ?
C25 C26 1.531(3) . ?
C25 C27 1.534(4) . ?
C25 C28 1.535(3) . ?
C29 C30 1.511(3) . ?
C30 C35 1.382(3) . ?
C30 C31 1.384(3) . ?
C31 C32 1.396(4) . ?
C32 C33 1.363(4) . ?
C33 C34 1.367(4) . ?
C34 C35 1.392(3) . ?
C36 C37 1.199(3) . ?
C37 C38 1.430(3) . ?
C38 C39 1.374(3) . ?
C38 C43 1.389(3) . ?
C39 C40 1.405(4) . ?
C40 C41 1.359(5) . ?
C41 C42 1.346(4) . ?
C42 C43 1.374(3) . ?
