#------------------------------------------------------------------------------
#$Date: 2026-03-05 13:21:57 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304873 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/62/1576204.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_1576204
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         'C72 H90 N2 O4 P2'
_chemical_formula_sum            'C72 H90 N2 O4 P2'
_chemical_formula_weight         1109.39
_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
_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                90
_cell_angle_beta                 98.9730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6836(9)
_cell_length_b                   44.721(3)
_cell_length_c                   11.8935(8)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.37
_cell_volume                     6663.7(8)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            67081
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.688
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 SADABS 2016/2: 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    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         13614
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0789
_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)+(0.0330P)²+7.2743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                9983
_reflns_number_total             13614
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc06960b3.cif
_cod_data_source_block           ee241123
_cod_depositor_comments
'Adding full bibliography for 1576202--1576209.cif.'
_cod_original_cell_volume        6663.8(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576204
_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+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 0.72045(5) 0.35463(2) 0.47150(6) 0.01597(15) Uani 1 1 d . . . . .
P2 P 0.71967(5) 0.39813(2) 0.56399(6) 0.01865(16) Uani 1 1 d . . . . .
O1 O 0.59040(13) 0.35892(4) 0.40785(15) 0.0194(4) Uani 1 1 d . . . . .
O2 O 0.84959(13) 0.34828(4) 0.53808(15) 0.0202(4) Uani 1 1 d . . . . .
O3 O 0.62287(14) 0.38176(4) 0.63039(15) 0.0209(4) Uani 1 1 d . . . . .
O4 O 0.82840(15) 0.41080(4) 0.50945(16) 0.0245(4) Uani 1 1 d . . . . .
N1 N 0.68381(17) 0.32272(5) 0.53116(18) 0.0179(5) Uani 1 1 d . . . . .
N2 N 0.78182(17) 0.40843(5) 0.69482(19) 0.0221(5) Uani 1 1 d . . . . .
C1 C 0.5260(2) 0.33498(6) 0.4216(2) 0.0183(6) Uani 1 1 d . . . . .
C2 C 0.4211(2) 0.33128(6) 0.3686(2) 0.0220(6) Uani 1 1 d . . . . .
C3 C 0.3719(2) 0.30444(6) 0.3944(2) 0.0244(6) Uani 1 1 d . . . . .
H3 H 0.299461 0.301354 0.361878 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4225(2) 0.28225(6) 0.4641(2) 0.0214(6) Uani 1 1 d . . . . .
C5 C 0.5289(2) 0.28674(6) 0.5128(2) 0.0207(6) Uani 1 1 d . . . . .
H5 H 0.566771 0.271702 0.558947 0.025 Uiso 1 1 calc R U . . .
C6 C 0.5781(2) 0.31322(6) 0.4929(2) 0.0166(5) Uani 1 1 d . . . . .
C7 C 0.7649(2) 0.30848(6) 0.6074(2) 0.0175(6) Uani 1 1 d . . . . .
C8 C 0.7587(2) 0.28432(6) 0.6782(2) 0.0236(6) Uani 1 1 d . . . . .
H8 H 0.691886 0.275214 0.683282 0.028 Uiso 1 1 calc R U . . .
C9 C 0.8524(2) 0.27357(6) 0.7422(2) 0.0267(7) Uani 1 1 d . . . . .
C10 C 0.9485(2) 0.28732(6) 0.7306(2) 0.0248(6) Uani 1 1 d . . . . .
H10 H 1.012279 0.279183 0.771744 0.030 Uiso 1 1 calc R U . . .
C11 C 0.9571(2) 0.31228(6) 0.6624(2) 0.0193(6) Uani 1 1 d . . . . .
C12 C 0.8609(2) 0.32300(6) 0.6047(2) 0.0172(6) Uani 1 1 d . . . . .
C13 C 0.3659(2) 0.35370(7) 0.2814(2) 0.0296(7) Uani 1 1 d . . . . .
C14 C 0.4265(3) 0.35398(8) 0.1798(3) 0.0450(9) Uani 1 1 d . . . . .
H14A H 0.392654 0.368196 0.122612 0.067 Uiso 1 1 calc R U . . .
H14B H 0.500693 0.359982 0.205385 0.067 Uiso 1 1 calc R U . . .
H14C H 0.425062 0.333927 0.146332 0.067 Uiso 1 1 calc R U . . .
C15 C 0.3670(3) 0.38522(7) 0.3324(3) 0.0437(9) Uani 1 1 d . . . . .
H15A H 0.328253 0.385115 0.397465 0.065 Uiso 1 1 calc R U . . .
H15B H 0.440981 0.391479 0.357631 0.065 Uiso 1 1 calc R U . . .
H15C H 0.332600 0.399199 0.274577 0.065 Uiso 1 1 calc R U . . .
C16 C 0.2496(3) 0.34532(9) 0.2380(3) 0.0509(10) Uani 1 1 d . . . . .
H16A H 0.209291 0.345022 0.301903 0.076 Uiso 1 1 calc R U . . .
H16B H 0.218114 0.360093 0.181685 0.076 Uiso 1 1 calc R U . . .
H16C H 0.246868 0.325491 0.202584 0.076 Uiso 1 1 calc R U . . .
C17 C 0.3685(2) 0.25274(6) 0.4891(2) 0.0270(7) Uani 1 1 d . . . . .
C18 C 0.2506(3) 0.25182(8) 0.4338(3) 0.0442(9) Uani 1 1 d . . . . .
H18A H 0.212380 0.268560 0.462169 0.066 Uiso 1 1 calc R U . . .
H18B H 0.245719 0.253400 0.351001 0.066 Uiso 1 1 calc R U . . .
H18C H 0.218667 0.232921 0.453100 0.066 Uiso 1 1 calc R U . . .
C19 C 0.4263(3) 0.22643(7) 0.4435(3) 0.0411(8) Uani 1 1 d . . . . .
H19A H 0.423511 0.228617 0.361141 0.062 Uiso 1 1 calc R U . . .
H19B H 0.500872 0.226125 0.480669 0.062 Uiso 1 1 calc R U . . .
H19C H 0.391427 0.207689 0.459585 0.062 Uiso 1 1 calc R U . . .
C20 C 0.3732(3) 0.24914(8) 0.6177(3) 0.0402(8) Uani 1 1 d . . . . .
H20A H 0.336267 0.265940 0.647423 0.060 Uiso 1 1 calc R U . . .
H20B H 0.338427 0.230362 0.633521 0.060 Uiso 1 1 calc R U . . .
H20C H 0.447872 0.248798 0.654605 0.060 Uiso 1 1 calc R U . . .
C21 C 0.8514(3) 0.24665(8) 0.8220(3) 0.0441(9) Uani 1 1 d . . . . .
C22 C 0.7403(3) 0.23434(11) 0.8220(4) 0.094(2) Uani 1 1 d . . . . .
H22A H 0.708640 0.229021 0.744091 0.140 Uiso 1 1 calc R U . . .
H22B H 0.744332 0.216514 0.870361 0.140 Uiso 1 1 calc R U . . .
H22C H 0.696096 0.249523 0.851490 0.140 Uiso 1 1 calc R U . . .
C23 C 0.9183(4) 0.22118(8) 0.7801(4) 0.0682(13) Uani 1 1 d . . . . .
H23A H 0.991222 0.228255 0.778862 0.102 Uiso 1 1 calc R U . . .
H23B H 0.919997 0.204056 0.831796 0.102 Uiso 1 1 calc R U . . .
H23C H 0.885973 0.215114 0.703288 0.102 Uiso 1 1 calc R U . . .
C24 C 0.9034(4) 0.25519(9) 0.9415(3) 0.0656(12) Uani 1 1 d . . . . .
H24A H 0.975083 0.263083 0.939235 0.098 Uiso 1 1 calc R U . . .
H24B H 0.860146 0.270499 0.971780 0.098 Uiso 1 1 calc R U . . .
H24C H 0.908382 0.237490 0.990651 0.098 Uiso 1 1 calc R U . . .
C25 C 1.0645(2) 0.32653(6) 0.6490(2) 0.0239(6) Uani 1 1 d . . . . .
C26 C 1.0760(2) 0.32751(8) 0.5224(3) 0.0373(8) Uani 1 1 d . . . . .
H26A H 1.016988 0.339061 0.480306 0.056 Uiso 1 1 calc R U . . .
H26B H 1.143962 0.336980 0.513842 0.056 Uiso 1 1 calc R U . . .
H26C H 1.074362 0.307095 0.492136 0.056 Uiso 1 1 calc R U . . .
C27 C 1.1582(2) 0.30831(7) 0.7102(3) 0.0390(8) Uani 1 1 d . . . . .
H27A H 1.154711 0.287913 0.679690 0.058 Uiso 1 1 calc R U . . .
H27B H 1.225425 0.317659 0.698257 0.058 Uiso 1 1 calc R U . . .
H27C H 1.154460 0.307669 0.791839 0.058 Uiso 1 1 calc R U . . .
C28 C 1.0706(2) 0.35829(7) 0.6972(3) 0.0329(7) Uani 1 1 d . . . . .
H28A H 1.010676 0.370095 0.658255 0.049 Uiso 1 1 calc R U . . .
H28B H 1.067007 0.357568 0.778824 0.049 Uiso 1 1 calc R U . . .
H28C H 1.137972 0.367558 0.685243 0.049 Uiso 1 1 calc R U . . .
C29 C 0.6228(2) 0.39254(6) 0.7388(2) 0.0189(6) Uani 1 1 d . . . . .
C30 C 0.5421(2) 0.38852(6) 0.8031(2) 0.0213(6) Uani 1 1 d . . . . .
C31 C 0.5568(2) 0.40323(6) 0.9082(2) 0.0245(6) Uani 1 1 d . . . . .
H31 H 0.503073 0.401123 0.955000 0.029 Uiso 1 1 calc R U . . .
C32 C 0.6453(2) 0.42077(6) 0.9483(2) 0.0231(6) Uani 1 1 d . . . . .
C33 C 0.7271(2) 0.42298(6) 0.8825(2) 0.0228(6) Uani 1 1 d . . . . .
H33 H 0.789700 0.434219 0.908562 0.027 Uiso 1 1 calc R U . . .
C34 C 0.7149(2) 0.40846(6) 0.7788(2) 0.0194(6) Uani 1 1 d . . . . .
C35 C 0.8837(2) 0.42094(6) 0.6981(3) 0.0246(6) Uani 1 1 d . . . . .
C36 C 0.9564(2) 0.42889(7) 0.7918(3) 0.0287(7) Uani 1 1 d . . . . .
H36 H 0.939275 0.426798 0.866378 0.034 Uiso 1 1 calc R U . . .
C37 C 1.0559(2) 0.44014(7) 0.7752(3) 0.0334(7) Uani 1 1 d . . . . .
C38 C 1.0758(2) 0.44287(7) 0.6649(3) 0.0345(8) Uani 1 1 d . . . . .
H38 H 1.142410 0.451147 0.654016 0.041 Uiso 1 1 calc R U . . .
C39 C 1.0047(2) 0.43431(6) 0.5675(3) 0.0308(7) Uani 1 1 d . . . . .
C40 C 0.9080(2) 0.42255(6) 0.5892(2) 0.0243(6) Uani 1 1 d . . . . .
C41 C 0.4447(2) 0.36888(7) 0.7618(2) 0.0288(7) Uani 1 1 d . . . . .
C42 C 0.3835(3) 0.38200(9) 0.6518(3) 0.0475(10) Uani 1 1 d . . . . .
H42A H 0.430951 0.383315 0.594389 0.071 Uiso 1 1 calc R U . . .
H42B H 0.322686 0.369073 0.623620 0.071 Uiso 1 1 calc R U . . .
H42C H 0.357561 0.402022 0.666922 0.071 Uiso 1 1 calc R U . . .
C43 C 0.4830(3) 0.33707(7) 0.7410(3) 0.0432(9) Uani 1 1 d . . . . .
H43A H 0.531279 0.337662 0.684264 0.065 Uiso 1 1 calc R U . . .
H43B H 0.520741 0.328815 0.812416 0.065 Uiso 1 1 calc R U . . .
H43C H 0.421308 0.324440 0.713029 0.065 Uiso 1 1 calc R U . . .
C44 C 0.3697(3) 0.36695(8) 0.8507(3) 0.0423(9) Uani 1 1 d . . . . .
H44A H 0.408359 0.358564 0.921419 0.063 Uiso 1 1 calc R U . . .
H44B H 0.343865 0.387002 0.865361 0.063 Uiso 1 1 calc R U . . .
H44C H 0.308990 0.354053 0.822059 0.063 Uiso 1 1 calc R U . . .
C45A C 0.6498(2) 0.43845(7) 1.0597(2) 0.0301(7) Uani 0.769(17) 1 d . . P A 1
C46A C 0.6003(8) 0.4207(2) 1.1480(7) 0.061(2) Uani 0.769(17) 1 d . . P A 1
H46A H 0.638249 0.401723 1.163056 0.091 Uiso 0.769(17) 1 calc R U P A 1
H46B H 0.605873 0.432309 1.218621 0.091 Uiso 0.769(17) 1 calc R U P A 1
H46C H 0.524961 0.416818 1.118863 0.091 Uiso 0.769(17) 1 calc R U P A 1
C47A C 0.5946(9) 0.46751(14) 1.0342(6) 0.067(3) Uani 0.769(17) 1 d . . P A 1
H47A H 0.628088 0.478354 0.977443 0.101 Uiso 0.769(17) 1 calc R U P A 1
H47B H 0.519259 0.463925 1.004284 0.101 Uiso 0.769(17) 1 calc R U P A 1
H47C H 0.600171 0.479417 1.104042 0.101 Uiso 0.769(17) 1 calc R U P A 1
C48A C 0.7669(5) 0.4441(3) 1.1146(6) 0.069(3) Uani 0.769(17) 1 d . . P A 1
H48A H 0.803242 0.424890 1.131375 0.103 Uiso 0.769(17) 1 calc R U P A 1
H48B H 0.803417 0.455511 1.061775 0.103 Uiso 0.769(17) 1 calc R U P A 1
H48C H 0.768271 0.455422 1.185291 0.103 Uiso 0.769(17) 1 calc R U P A 1
C45B C 0.6498(2) 0.43845(7) 1.0597(2) 0.0301(7) Uani 0.231(17) 1 d . . P A 2
C46B C 0.536(2) 0.4555(10) 1.057(3) 0.100(12) Uani 0.231(17) 1 d . . P A 2
H46D H 0.523786 0.468933 0.990677 0.149 Uiso 0.231(17) 1 calc R U P A 2
H46E H 0.478378 0.440760 1.050907 0.149 Uiso 0.231(17) 1 calc R U P A 2
H46F H 0.537328 0.467236 1.126574 0.149 Uiso 0.231(17) 1 calc R U P A 2
C47B C 0.735(3) 0.4622(7) 1.073(2) 0.070(9) Uani 0.231(17) 1 d . . P A 2
H47D H 0.726860 0.474828 1.005032 0.104 Uiso 0.231(17) 1 calc R U P A 2
H47E H 0.729415 0.474461 1.139979 0.104 Uiso 0.231(17) 1 calc R U P A 2
H47F H 0.805854 0.452600 1.082945 0.104 Uiso 0.231(17) 1 calc R U P A 2
C48B C 0.660(3) 0.4201(6) 1.155(2) 0.070(9) Uani 0.231(17) 1 d . . P A 2
H48D H 0.603967 0.404881 1.145118 0.105 Uiso 0.231(17) 1 calc R U P A 2
H48E H 0.730211 0.410336 1.165671 0.105 Uiso 0.231(17) 1 calc R U P A 2
H48F H 0.653772 0.432197 1.222705 0.105 Uiso 0.231(17) 1 calc R U P A 2
C49 C 1.1358(3) 0.44917(8) 0.8799(3) 0.0444(9) Uani 1 1 d . . . . .
C50 C 1.1544(3) 0.42301(10) 0.9635(4) 0.0620(12) Uani 1 1 d . . . . .
H50A H 1.205562 0.428981 1.030172 0.093 Uiso 1 1 calc R U . . .
H50B H 1.086691 0.417369 0.987610 0.093 Uiso 1 1 calc R U . . .
H50C H 1.182930 0.405921 0.926316 0.093 Uiso 1 1 calc R U . . .
C51 C 1.0897(3) 0.47570(10) 0.9378(4) 0.0674(13) Uani 1 1 d . . . . .
H51A H 1.077689 0.492490 0.884452 0.101 Uiso 1 1 calc R U . . .
H51B H 1.021871 0.469837 0.961148 0.101 Uiso 1 1 calc R U . . .
H51C H 1.140153 0.481719 1.005003 0.101 Uiso 1 1 calc R U . . .
C52 C 1.2439(3) 0.45839(10) 0.8482(4) 0.0644(12) Uani 1 1 d . . . . .
H52A H 1.233677 0.475163 0.794596 0.097 Uiso 1 1 calc R U . . .
H52B H 1.291947 0.464473 0.917079 0.097 Uiso 1 1 calc R U . . .
H52C H 1.275038 0.441442 0.812836 0.097 Uiso 1 1 calc R U . . .
C53 C 1.0294(3) 0.43796(8) 0.4464(3) 0.0411(8) Uani 1 1 d . . . . .
C54 C 1.1402(3) 0.45149(10) 0.4446(4) 0.0643(12) Uani 1 1 d . . . . .
H54A H 1.194798 0.438372 0.486010 0.096 Uiso 1 1 calc R U . . .
H54B H 1.152444 0.453545 0.365567 0.096 Uiso 1 1 calc R U . . .
H54C H 1.144200 0.471217 0.480876 0.096 Uiso 1 1 calc R U . . .
C55 C 0.9469(3) 0.45893(10) 0.3813(4) 0.0640(12) Uani 1 1 d . . . . .
H55A H 0.949683 0.478309 0.420145 0.096 Uiso 1 1 calc R U . . .
H55B H 0.962400 0.461712 0.303808 0.096 Uiso 1 1 calc R U . . .
H55C H 0.875535 0.450261 0.378121 0.096 Uiso 1 1 calc R U . . .
C56 C 1.0263(4) 0.40762(9) 0.3872(4) 0.0652(13) Uani 1 1 d . . . . .
H56A H 1.079710 0.394349 0.429825 0.098 Uiso 1 1 calc R U . . .
H56B H 0.955220 0.398786 0.384014 0.098 Uiso 1 1 calc R U . . .
H56C H 1.042085 0.410236 0.309701 0.098 Uiso 1 1 calc R U . . .
C59 C 0.7643(2) 0.35630(6) 0.3387(2) 0.0217(6) Uani 1 1 d . . . . .
C60 C 0.7900(2) 0.35395(6) 0.2478(3) 0.0278(7) Uani 1 1 d . . . . .
C61 C 0.8195(2) 0.35129(7) 0.1359(2) 0.0298(7) Uani 1 1 d . . . . .
C62 C 0.9247(3) 0.35504(9) 0.1210(3) 0.0532(10) Uani 1 1 d . . . . .
H62 H 0.978011 0.359475 0.184109 0.064 Uiso 1 1 calc R U . . .
C63 C 0.9513(4) 0.35226(10) 0.0127(4) 0.0674(13) Uani 1 1 d . . . . .
H63 H 1.023227 0.355036 0.001570 0.081 Uiso 1 1 calc R U . . .
C64 C 0.8750(4) 0.34557(9) -0.0780(3) 0.0588(11) Uani 1 1 d . . . . .
H64 H 0.894115 0.343758 -0.151758 0.071 Uiso 1 1 calc R U . . .
C65 C 0.7718(3) 0.34150(9) -0.0634(3) 0.0528(10) Uani 1 1 d . . . . .
H65 H 0.719365 0.336599 -0.126783 0.063 Uiso 1 1 calc R U . . .
C66 C 0.7430(3) 0.34445(8) 0.0432(3) 0.0405(8) Uani 1 1 d . . . . .
H66 H 0.670725 0.341791 0.053060 0.049 Uiso 1 1 calc R U . . .
C67 C 0.6354(2) 0.42499(6) 0.4912(2) 0.0249(6) Uani 1 1 d . . . . .
C68 C 0.5858(2) 0.44571(6) 0.4465(2) 0.0275(7) Uani 1 1 d . . . . .
C69 C 0.5305(3) 0.47095(7) 0.3911(3) 0.0336(8) Uani 1 1 d . . . . .
C70 C 0.5870(4) 0.49576(8) 0.3675(4) 0.0612(12) Uani 1 1 d . . . . .
H70 H 0.662523 0.496126 0.387408 0.073 Uiso 1 1 calc R U . . .
C71 C 0.5338(5) 0.52019(10) 0.3147(4) 0.0889(19) Uani 1 1 d . . . . .
H71 H 0.572945 0.537327 0.298317 0.107 Uiso 1 1 calc R U . . .
C72 C 0.4263(6) 0.51987(12) 0.2863(4) 0.093(2) Uani 1 1 d . . . . .
H72 H 0.390230 0.536861 0.251040 0.111 Uiso 1 1 calc R U . . .
C73 C 0.3702(5) 0.49546(13) 0.3079(5) 0.0953(19) Uani 1 1 d . . . . .
H73 H 0.294824 0.495235 0.286308 0.114 Uiso 1 1 calc R U . . .
C74 C 0.4213(3) 0.47076(9) 0.3613(4) 0.0654(12) Uani 1 1 d . . . . .
H74 H 0.381171 0.453770 0.377260 0.078 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 0.0033 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_
_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 O1 88.35(10) . . ?
N1 P1 O2 88.40(10) . . ?
O1 P1 O2 176.72(9) . . ?
N1 P1 C59 124.03(12) . . ?
O1 P1 C59 90.93(11) . . ?
O2 P1 C59 90.48(11) . . ?
N1 P1 P2 120.36(8) . . ?
O1 P1 P2 92.41(7) . . ?
O2 P1 P2 89.66(7) . . ?
C59 P1 P2 115.59(10) . . ?
N2 P2 O4 88.34(10) . . ?
N2 P2 O3 87.55(10) . . ?
O4 P2 O3 171.60(10) . . ?
N2 P2 C67 115.45(12) . . ?
O4 P2 C67 92.96(12) . . ?
O3 P2 C67 95.42(12) . . ?
N2 P2 P1 130.63(9) . . ?
O4 P2 P1 92.06(7) . . ?
O3 P2 P1 85.07(7) . . ?
C67 P2 P1 113.83(10) . . ?
C1 O1 P1 114.19(16) . . ?
C12 O2 P1 113.93(16) . . ?
C29 O3 P2 112.63(16) . . ?
C40 O4 P2 114.39(17) . . ?
C7 N1 C6 129.1(2) . . ?
C7 N1 P1 115.45(17) . . ?
C6 N1 P1 115.32(17) . . ?
C35 N2 C34 129.4(2) . . ?
C35 N2 P2 115.38(19) . . ?
C34 N2 P2 113.96(17) . . ?
O1 C1 C6 112.6(2) . . ?
O1 C1 C2 125.8(2) . . ?
C6 C1 C2 121.6(2) . . ?
C1 C2 C3 115.3(2) . . ?
C1 C2 C13 122.2(2) . . ?
C3 C2 C13 122.3(2) . . ?
C4 C3 C2 124.2(3) . . ?
C3 C4 C5 118.2(2) . . ?
C3 C4 C17 123.5(2) . . ?
C5 C4 C17 118.3(2) . . ?
C6 C5 C4 119.1(2) . . ?
C5 C6 C1 121.5(2) . . ?
C5 C6 N1 129.5(2) . . ?
C1 C6 N1 108.9(2) . . ?
C8 C7 C12 121.0(2) . . ?
C8 C7 N1 129.8(2) . . ?
C12 C7 N1 109.2(2) . . ?
C7 C8 C9 118.6(3) . . ?
C10 C9 C8 118.7(2) . . ?
C10 C9 C21 120.0(3) . . ?
C8 C9 C21 121.3(3) . . ?
C9 C10 C11 124.1(3) . . ?
C12 C11 C10 114.9(2) . . ?
C12 C11 C25 122.1(2) . . ?
C10 C11 C25 123.0(2) . . ?
O2 C12 C7 112.6(2) . . ?
O2 C12 C11 125.0(2) . . ?
C7 C12 C11 122.3(2) . . ?
C14 C13 C2 107.9(2) . . ?
C14 C13 C16 108.2(3) . . ?
C2 C13 C16 112.5(3) . . ?
C14 C13 C15 109.3(3) . . ?
C2 C13 C15 111.0(2) . . ?
C16 C13 C15 107.9(3) . . ?
C19 C17 C20 109.1(3) . . ?
C19 C17 C18 108.4(3) . . ?
C20 C17 C18 108.0(3) . . ?
C19 C17 C4 109.8(2) . . ?
C20 C17 C4 109.5(2) . . ?
C18 C17 C4 111.9(2) . . ?
C22 C21 C24 111.1(4) . . ?
C22 C21 C9 112.5(3) . . ?
C24 C21 C9 109.7(3) . . ?
C22 C21 C23 106.8(4) . . ?
C24 C21 C23 107.8(3) . . ?
C9 C21 C23 108.7(3) . . ?
C27 C25 C28 109.1(2) . . ?
C27 C25 C11 111.4(2) . . ?
C28 C25 C11 109.9(2) . . ?
C27 C25 C26 107.2(2) . . ?
C28 C25 C26 109.5(2) . . ?
C11 C25 C26 109.6(2) . . ?
O3 C29 C30 125.5(2) . . ?
O3 C29 C34 112.2(2) . . ?
C30 C29 C34 122.2(2) . . ?
C29 C30 C31 115.2(2) . . ?
C29 C30 C41 121.8(2) . . ?
C31 C30 C41 123.0(2) . . ?
C32 C31 C30 124.1(3) . . ?
C31 C32 C33 118.5(2) . . ?
C31 C32 C45B 120.4(3) . . ?
C33 C32 C45B 121.0(2) . . ?
C31 C32 C45A 120.4(3) . . ?
C33 C32 C45A 121.0(2) . . ?
C34 C33 C32 118.5(2) . . ?
C33 C34 C29 121.3(2) . . ?
C33 C34 N2 129.7(2) . . ?
C29 C34 N2 108.9(2) . . ?
C36 C35 C40 121.8(3) . . ?
C36 C35 N2 128.5(3) . . ?
C40 C35 N2 109.5(2) . . ?
C35 C36 C37 118.8(3) . . ?
C38 C37 C36 117.9(3) . . ?
C38 C37 C49 123.6(3) . . ?
C36 C37 C49 118.4(3) . . ?
C37 C38 C39 124.8(3) . . ?
C40 C39 C38 114.8(3) . . ?
C40 C39 C53 122.0(3) . . ?
C38 C39 C53 123.2(3) . . ?
O4 C40 C35 112.3(2) . . ?
O4 C40 C39 126.0(3) . . ?
C35 C40 C39 121.7(3) . . ?
C44 C41 C42 108.9(3) . . ?
C44 C41 C30 111.6(2) . . ?
C42 C41 C30 109.3(3) . . ?
C44 C41 C43 107.8(3) . . ?
C42 C41 C43 110.4(3) . . ?
C30 C41 C43 108.9(2) . . ?
C47A C45A C46A 111.3(5) . . ?
C47A C45A C32 108.7(3) . . ?
C46A C45A C32 111.2(4) . . ?
C47A C45A C48A 109.5(4) . . ?
C46A C45A C48A 105.4(4) . . ?
C32 C45A C48A 110.6(3) . . ?
C48B C45B C47B 110.7(15) . . ?
C48B C45B C32 112.8(13) . . ?
C47B C45B C32 112.4(8) . . ?
C48B C45B C46B 105.4(17) . . ?
C47B C45B C46B 107.1(15) . . ?
C32 C45B C46B 108.0(9) . . ?
C50 C49 C37 110.0(3) . . ?
C50 C49 C51 109.3(3) . . ?
C37 C49 C51 108.6(3) . . ?
C50 C49 C52 108.2(3) . . ?
C37 C49 C52 112.0(3) . . ?
C51 C49 C52 108.7(3) . . ?
C55 C53 C56 110.3(3) . . ?
C55 C53 C39 108.6(3) . . ?
C56 C53 C39 110.2(3) . . ?
C55 C53 C54 107.9(3) . . ?
C56 C53 C54 107.6(3) . . ?
C39 C53 C54 112.3(3) . . ?
C60 C59 P1 172.1(3) . . ?
C59 C60 C61 179.0(3) . . ?
C62 C61 C66 119.7(3) . . ?
C62 C61 C60 120.1(3) . . ?
C66 C61 C60 120.2(3) . . ?
C61 C62 C63 119.2(4) . . ?
C64 C63 C62 120.5(4) . . ?
C65 C64 C63 120.5(3) . . ?
C64 C65 C66 120.2(4) . . ?
C65 C66 C61 120.0(3) . . ?
C68 C67 P2 172.6(3) . . ?
C67 C68 C69 177.5(3) . . ?
C70 C69 C74 119.3(3) . . ?
C70 C69 C68 119.7(3) . . ?
C74 C69 C68 121.0(3) . . ?
C69 C70 C71 119.8(5) . . ?
C72 C71 C70 120.5(5) . . ?
C73 C72 C71 120.1(4) . . ?
C72 C73 C74 120.6(5) . . ?
C69 C74 C73 119.6(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
P1 N1 1.691(2) . ?
P1 O1 1.7150(18) . ?
P1 O2 1.7279(18) . ?
P1 C59 1.756(3) . ?
P1 P2 2.2356(10) . ?
P2 N2 1.695(2) . ?
P2 O4 1.7097(19) . ?
P2 O3 1.7231(19) . ?
P2 C67 1.746(3) . ?
O1 C1 1.372(3) . ?
O2 C12 1.376(3) . ?
O3 C29 1.376(3) . ?
O4 C40 1.377(3) . ?
N1 C7 1.412(3) . ?
N1 C6 1.413(3) . ?
N2 C35 1.403(3) . ?
N2 C34 1.408(3) . ?
C1 C6 1.388(4) . ?
C1 C2 1.390(4) . ?
C2 C3 1.408(4) . ?
C2 C13 1.532(4) . ?
C3 C4 1.385(4) . ?
C4 C5 1.397(4) . ?
C4 C17 1.537(4) . ?
C5 C6 1.376(4) . ?
C7 C8 1.380(4) . ?
C7 C12 1.385(4) . ?
C8 C9 1.393(4) . ?
C9 C10 1.391(4) . ?
C9 C21 1.534(4) . ?
C10 C11 1.394(4) . ?
C11 C12 1.389(4) . ?
C11 C25 1.534(4) . ?
C13 C14 1.530(4) . ?
C13 C16 1.532(4) . ?
C13 C15 1.534(4) . ?
C17 C19 1.529(4) . ?
C17 C20 1.530(4) . ?
C17 C18 1.537(4) . ?
C21 C22 1.513(5) . ?
C21 C24 1.519(5) . ?
C21 C23 1.548(6) . ?
C25 C27 1.529(4) . ?
C25 C28 1.529(4) . ?
C25 C26 1.536(4) . ?
C29 C30 1.383(4) . ?
C29 C34 1.387(4) . ?
C30 C31 1.398(4) . ?
C30 C41 1.532(4) . ?
C31 C32 1.391(4) . ?
C32 C33 1.397(4) . ?
C32 C45B 1.537(4) . ?
C32 C45A 1.537(4) . ?
C33 C34 1.381(4) . ?
C35 C36 1.377(4) . ?
C35 C40 1.379(4) . ?
C36 C37 1.401(4) . ?
C37 C38 1.379(5) . ?
C37 C49 1.532(4) . ?
C38 C39 1.406(4) . ?
C39 C40 1.396(4) . ?
C39 C53 1.529(5) . ?
C41 C44 1.530(4) . ?
C41 C42 1.531(4) . ?
C41 C43 1.535(4) . ?
C45A C47A 1.485(7) . ?
C45A C46A 1.526(7) . ?
C45A C48A 1.547(6) . ?
C45B C48B 1.39(2) . ?
C45B C47B 1.509(19) . ?
C45B C46B 1.63(2) . ?
C49 C50 1.530(6) . ?
C49 C51 1.533(5) . ?
C49 C52 1.534(5) . ?
C53 C55 1.524(5) . ?
C53 C56 1.527(5) . ?
C53 C54 1.533(4) . ?
C59 C60 1.182(4) . ?
C60 C61 1.443(4) . ?
C61 C62 1.383(5) . ?
C61 C66 1.384(4) . ?
C62 C63 1.386(5) . ?
C63 C64 1.366(6) . ?
C64 C65 1.359(6) . ?
C65 C66 1.379(5) . ?
C67 C68 1.197(4) . ?
C68 C69 1.434(4) . ?
C69 C70 1.373(5) . ?
C69 C74 1.375(5) . ?
C70 C71 1.383(6) . ?
C71 C72 1.352(8) . ?
C72 C73 1.350(8) . ?
C73 C74 1.384(6) . ?
