#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:07:41 +0300 (Fri, 05 May 2023) $
#$Revision: 283173 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/86/1568644.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_1568644
loop_
_publ_author_name
'Lapointe, Sébastien'
'Duari, Prakash'
'Gessner, Viktoria H.'
_publ_section_title
;
 Probing the donor strength of yldiide ligands: synthesis, structure and
 reactivity of rhodium complexes with a PCylideN pincer ligand.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              3816
_journal_page_last               3825
_journal_paper_doi               10.1039/d2sc06759e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C51 H57 N2 P3'
_chemical_formula_weight         790.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-19 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.2070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.72400(10)
_cell_length_b                   22.58670(10)
_cell_length_c                   10.30020(10)
_cell_measurement_reflns_used    34006
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.5010
_cell_measurement_theta_min      3.8370
_cell_volume                     2172.36(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_molecular_graphics    'SHELXLE-2019 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            43386
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.700
_diffrn_reflns_theta_min         3.914
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.529
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.128
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       needle
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.466
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.141
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 4020 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8909
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0343
_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)+(0.0541P)²+0.5780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0889
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.930
_reflns_number_gt                8768
_reflns_number_total             8909
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06759e2.cif
_cod_data_source_block           SL-025
_cod_depositor_comments
'Adding full bibliography for 1568644--1568653.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1568644
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.27360(6) 0.59059(3) 0.53366(6) 0.01710(13) Uani 1 1 d . . . . .
P2 P 0.38443(6) 0.47820(2) 0.68600(6) 0.01545(13) Uani 1 1 d . . . . .
P3 P 0.58223(6) 0.37883(3) 0.65403(6) 0.01744(13) Uani 1 1 d . . . . .
N1 N 0.4119(2) 0.54777(9) 0.6368(2) 0.0176(4) Uani 1 1 d . . . . .
N2 N 0.5852(2) 0.37947(10) 0.5002(2) 0.0210(4) Uani 1 1 d . . . . .
C1 C 0.5394(3) 0.43996(11) 0.7368(3) 0.0198(5) Uani 1 1 d . . . . .
H1 H 0.618(4) 0.4606(18) 0.797(3) 0.037(10) Uiso 1 1 d . . . . .
C2 C 0.3567(3) 0.62153(11) 0.4065(2) 0.0192(5) Uani 1 1 d . . . . .
H2A H 0.440600 0.646637 0.453356 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2435(3) 0.66034(12) 0.3090(3) 0.0214(5) Uani 1 1 d . . . . .
H3A H 0.158265 0.635990 0.266088 0.026 Uiso 1 1 calc R U . . .
H3B H 0.213286 0.692418 0.360502 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3023(3) 0.68742(12) 0.1992(3) 0.0233(5) Uani 1 1 d . . . . .
H4A H 0.225527 0.710128 0.135286 0.028 Uiso 1 1 calc R U . . .
H4B H 0.380687 0.715268 0.241426 0.028 Uiso 1 1 calc R U . . .
C5 C 0.3588(3) 0.63996(12) 0.1217(3) 0.0256(5) Uani 1 1 d . . . . .
H5A H 0.277645 0.616042 0.067604 0.031 Uiso 1 1 calc R U . . .
H5B H 0.405178 0.659269 0.058539 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4666(3) 0.59934(12) 0.2170(3) 0.0238(5) Uani 1 1 d . . . . .
H6A H 0.493320 0.566873 0.164182 0.029 Uiso 1 1 calc R U . . .
H6B H 0.554442 0.622083 0.260529 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4062(3) 0.57304(11) 0.3259(2) 0.0210(5) Uani 1 1 d . . . . .
H7A H 0.480554 0.548596 0.388168 0.025 Uiso 1 1 calc R U . . .
H7B H 0.324199 0.546985 0.283106 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2706(3) 0.65523(11) 0.6467(3) 0.0200(5) Uani 1 1 d . . . . .
H8 H 0.291872 0.638161 0.739789 0.024 Uiso 1 1 calc R U . . .
C9 C 0.3812(3) 0.70512(11) 0.6573(3) 0.0211(5) Uani 1 1 d . . . . .
H9A H 0.478201 0.687806 0.675345 0.025 Uiso 1 1 calc R U . . .
H9B H 0.360163 0.726821 0.570454 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3770(3) 0.74790(12) 0.7705(3) 0.0256(5) Uani 1 1 d . . . . .
H10A H 0.446071 0.780425 0.773562 0.031 Uiso 1 1 calc R U . . .
H10B H 0.405925 0.726857 0.858217 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2269(3) 0.77380(13) 0.7490(3) 0.0291(6) Uani 1 1 d . . . . .
H11A H 0.225464 0.798892 0.827395 0.035 Uiso 1 1 calc R U . . .
H11B H 0.203133 0.799138 0.667331 0.035 Uiso 1 1 calc R U . . .
C12 C 0.1145(3) 0.72500(13) 0.7324(3) 0.0304(6) Uani 1 1 d . . . . .
H12A H 0.131204 0.702863 0.818337 0.036 Uiso 1 1 calc R U . . .
H12B H 0.018142 0.743153 0.712000 0.036 Uiso 1 1 calc R U . . .
C13 C 0.1194(3) 0.68210(12) 0.6191(3) 0.0252(5) Uani 1 1 d . . . . .
H13A H 0.094547 0.703323 0.531516 0.030 Uiso 1 1 calc R U . . .
H13B H 0.048447 0.650098 0.613559 0.030 Uiso 1 1 calc R U . . .
C14 C 0.5392(3) 0.57564(10) 0.7230(2) 0.0176(5) Uani 1 1 d . . . . .
C15 C 0.6544(2) 0.58995(12) 0.6727(2) 0.0196(4) Uani 1 1 d . . . . .
H15 H 0.651312 0.580088 0.582250 0.023 Uiso 1 1 calc R U . . .
C16 C 0.7731(3) 0.61854(12) 0.7547(3) 0.0214(5) Uani 1 1 d . . . . .
H16 H 0.850517 0.628282 0.719194 0.026 Uiso 1 1 calc R U . . .
C17 C 0.7818(3) 0.63343(12) 0.8889(3) 0.0218(5) Uani 1 1 d . . . . .
C18 C 0.6671(3) 0.61806(12) 0.9379(3) 0.0213(5) Uani 1 1 d . . . . .
H18 H 0.671076 0.627071 1.028979 0.026 Uiso 1 1 calc R U . . .
C19 C 0.5470(2) 0.58984(12) 0.8567(2) 0.0194(5) Uani 1 1 d . . . . .
H19 H 0.469692 0.580128 0.892331 0.023 Uiso 1 1 calc R U . . .
C20 C 0.9120(3) 0.66404(14) 0.9785(3) 0.0298(6) Uani 1 1 d . . . . .
H20A H 0.996861 0.639385 0.986384 0.045 Uiso 1 1 calc R U . . .
H20B H 0.898643 0.670245 1.068358 0.045 Uiso 1 1 calc R U . . .
H20C H 0.924962 0.702370 0.938883 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2967(3) 0.48593(11) 0.8197(2) 0.0185(5) Uani 1 1 d . . . . .
C22 C 0.3608(3) 0.46231(11) 0.9469(3) 0.0213(5) Uani 1 1 d . . . . .
H22 H 0.450376 0.442592 0.963836 0.026 Uiso 1 1 calc R U . . .
C23 C 0.2941(3) 0.46752(13) 1.0493(3) 0.0251(5) Uani 1 1 d . . . . .
H23 H 0.339766 0.452610 1.137038 0.030 Uiso 1 1 calc R U . . .
C24 C 0.1610(3) 0.49443(12) 1.0239(3) 0.0255(5) Uani 1 1 d . . . . .
H24 H 0.114526 0.497018 1.093532 0.031 Uiso 1 1 calc R U . . .
C25 C 0.0954(3) 0.51768(12) 0.8963(3) 0.0239(5) Uani 1 1 d . . . . .
H25 H 0.003802 0.535778 0.878658 0.029 Uiso 1 1 calc R U . . .
C26 C 0.1639(3) 0.51434(12) 0.7953(3) 0.0211(5) Uani 1 1 d . . . . .
H26 H 0.120685 0.531377 0.709263 0.025 Uiso 1 1 calc R U . . .
C27 C 0.2563(3) 0.44045(11) 0.5512(2) 0.0184(5) Uani 1 1 d . . . . .
C28 C 0.1409(3) 0.41060(12) 0.5776(3) 0.0234(5) Uani 1 1 d . . . . .
H28 H 0.125605 0.412955 0.664621 0.028 Uiso 1 1 calc R U . . .
C29 C 0.0493(3) 0.37764(14) 0.4766(3) 0.0282(6) Uani 1 1 d . . . . .
H29 H -0.030247 0.358037 0.493960 0.034 Uiso 1 1 calc R U . . .
C30 C 0.0725(3) 0.37308(14) 0.3511(3) 0.0286(6) Uani 1 1 d . . . . .
H30 H 0.009296 0.350357 0.282078 0.034 Uiso 1 1 calc R U . . .
C31 C 0.1890(3) 0.40184(13) 0.3254(3) 0.0267(6) Uani 1 1 d . . . . .
H31 H 0.205327 0.398245 0.238983 0.032 Uiso 1 1 calc R U . . .
C32 C 0.2809(3) 0.43553(11) 0.4243(2) 0.0208(5) Uani 1 1 d . . . . .
H32 H 0.359996 0.455162 0.406269 0.025 Uiso 1 1 calc R U . . .
C33 C 0.6593(3) 0.42048(12) 0.4460(3) 0.0210(5) Uani 1 1 d . . . . .
C34 C 0.6400(3) 0.41984(13) 0.3051(3) 0.0244(5) Uani 1 1 d . . . . .
H34 H 0.575496 0.392019 0.251183 0.029 Uiso 1 1 calc R U . . .
C35 C 0.7124(3) 0.45867(13) 0.2431(3) 0.0262(5) Uani 1 1 d . . . . .
H35 H 0.696586 0.456442 0.147932 0.031 Uiso 1 1 calc R U . . .
C36 C 0.8075(3) 0.50077(12) 0.3160(3) 0.0246(5) Uani 1 1 d . . . . .
C37 C 0.8266(3) 0.50258(12) 0.4550(3) 0.0237(5) Uani 1 1 d . . . . .
H37 H 0.890070 0.531100 0.507602 0.028 Uiso 1 1 calc R U . . .
C38 C 0.7554(3) 0.46375(12) 0.5193(2) 0.0229(5) Uani 1 1 d . . . . .
H38 H 0.771665 0.466387 0.614491 0.028 Uiso 1 1 calc R U . . .
C39 C 0.8905(3) 0.54180(15) 0.2498(3) 0.0337(6) Uani 1 1 d . . . . .
H39A H 0.863270 0.582875 0.260711 0.051 Uiso 1 1 calc R U . . .
H39B H 0.868868 0.532357 0.153366 0.051 Uiso 1 1 calc R U . . .
H39C H 0.993365 0.536764 0.292511 0.051 Uiso 1 1 calc R U . . .
C40 C 0.4590(3) 0.31873(11) 0.6596(3) 0.0219(5) Uani 1 1 d . . . . .
C41 C 0.4306(3) 0.30520(12) 0.7815(3) 0.0263(6) Uani 1 1 d . . . . .
H41 H 0.473402 0.327978 0.859889 0.032 Uiso 1 1 calc R U . . .
C42 C 0.3395(3) 0.25830(14) 0.7890(4) 0.0339(7) Uani 1 1 d . . . . .
H42 H 0.321388 0.248719 0.872459 0.041 Uiso 1 1 calc R U . . .
C43 C 0.2758(3) 0.22579(14) 0.6735(4) 0.0371(7) Uani 1 1 d . . . . .
H43 H 0.213355 0.193962 0.677966 0.045 Uiso 1 1 calc R U . . .
C44 C 0.3026(3) 0.23952(13) 0.5519(4) 0.0335(7) Uani 1 1 d . . . . .
H44 H 0.257660 0.217427 0.473005 0.040 Uiso 1 1 calc R U . . .
C45 C 0.3955(3) 0.28566(12) 0.5449(3) 0.0268(6) Uani 1 1 d . . . . .
H45 H 0.415324 0.294457 0.461691 0.032 Uiso 1 1 calc R U . . .
C46 C 0.7562(3) 0.35611(11) 0.7644(3) 0.0203(5) Uani 1 1 d . . . . .
C47 C 0.8437(3) 0.32384(12) 0.7038(3) 0.0248(5) Uani 1 1 d . . . . .
H47 H 0.808383 0.312354 0.611791 0.030 Uiso 1 1 calc R U . . .
C48 C 0.9817(3) 0.30827(14) 0.7764(3) 0.0325(6) Uani 1 1 d . . . . .
H48 H 1.039944 0.285920 0.734107 0.039 Uiso 1 1 calc R U . . .
C49 C 1.0346(3) 0.32513(15) 0.9095(3) 0.0364(7) Uani 1 1 d . . . . .
H49 H 1.129883 0.315206 0.958539 0.044 Uiso 1 1 calc R U . . .
C50 C 0.9482(4) 0.35668(17) 0.9719(3) 0.0387(7) Uani 1 1 d . . . . .
H50 H 0.984175 0.368022 1.063983 0.046 Uiso 1 1 calc R U . . .
C51 C 0.8091(3) 0.37171(15) 0.9000(3) 0.0306(6) Uani 1 1 d . . . . .
H51 H 0.749917 0.392725 0.943569 0.037 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'
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
N1 P1 C2 102.93(10) . . ?
N1 P1 C8 101.29(11) . . ?
C2 P1 C8 103.34(11) . . ?
C1 P2 N1 111.43(11) . . ?
C1 P2 C27 111.24(12) . . ?
N1 P2 C27 109.98(11) . . ?
C1 P2 C21 112.39(12) . . ?
N1 P2 C21 106.47(11) . . ?
C27 P2 C21 105.03(11) . . ?
N2 P3 C1 123.76(12) . . ?
N2 P3 C40 103.45(12) . . ?
C1 P3 C40 109.13(12) . . ?
N2 P3 C46 110.49(11) . . ?
C1 P3 C46 103.04(12) . . ?
C40 P3 C46 105.89(12) . . ?
C14 N1 P2 113.49(15) . . ?
C14 N1 P1 120.70(16) . . ?
P2 N1 P1 122.28(12) . . ?
C33 N2 P3 124.30(18) . . ?
P2 C1 P3 124.84(15) . . ?
P2 C1 H1 116(2) . . ?
P3 C1 H1 117(2) . . ?
C7 C2 C3 109.2(2) . . ?
C7 C2 P1 112.19(17) . . ?
C3 C2 P1 107.56(16) . . ?
C7 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
P1 C2 H2A 109.3 . . ?
C4 C3 C2 111.3(2) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 111.7(2) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C4 111.6(2) . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C5 111.8(2) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C2 111.4(2) . . ?
C6 C7 H7A 109.4 . . ?
C2 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C2 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C13 109.6(2) . . ?
C9 C8 P1 118.85(17) . . ?
C13 C8 P1 111.83(18) . . ?
C9 C8 H8 105.1 . . ?
C13 C8 H8 105.1 . . ?
P1 C8 H8 105.1 . . ?
C10 C9 C8 110.5(2) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 111.1(2) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 111.4(2) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C11 111.6(2) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C8 109.9(2) . . ?
C12 C13 H13A 109.7 . . ?
C8 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C8 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C19 C14 C15 119.0(2) . . ?
C19 C14 N1 120.4(2) . . ?
C15 C14 N1 120.6(2) . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 121.6(2) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 117.7(2) . . ?
C18 C17 C20 120.8(2) . . ?
C16 C17 C20 121.5(2) . . ?
C19 C18 C17 121.4(2) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C14 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 119.5(2) . . ?
C22 C21 P2 119.66(19) . . ?
C26 C21 P2 120.79(19) . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C21 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C32 C27 C28 119.9(2) . . ?
C32 C27 P2 119.80(19) . . ?
C28 C27 P2 119.89(19) . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.9(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C27 119.3(2) . . ?
C31 C32 H32 120.3 . . ?
C27 C32 H32 120.3 . . ?
N2 C33 C34 118.3(2) . . ?
N2 C33 C38 126.0(2) . . ?
C34 C33 C38 115.7(2) . . ?
C35 C34 C33 121.9(3) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C34 C35 C36 122.0(2) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C37 117.0(2) . . ?
C35 C36 C39 122.3(3) . . ?
C37 C36 C39 120.8(3) . . ?
C36 C37 C38 121.9(2) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C33 121.5(2) . . ?
C37 C38 H38 119.3 . . ?
C33 C38 H38 119.3 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 119.7(3) . . ?
C45 C40 P3 121.0(2) . . ?
C41 C40 P3 119.3(2) . . ?
C40 C41 C42 120.3(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 119.5(3) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 120.2(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C40 C45 C44 119.9(3) . . ?
C40 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C51 118.7(2) . . ?
C47 C46 P3 116.3(2) . . ?
C51 C46 P3 124.8(2) . . ?
C48 C47 C46 120.8(3) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C49 C48 C47 120.2(3) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 119.8(3) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C49 C50 C51 120.2(3) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C46 120.3(3) . . ?
C50 C51 H51 119.8 . . ?
C46 C51 H51 119.8 . . ?
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 1.754(2) . ?
P1 C2 1.857(2) . ?
P1 C8 1.873(3) . ?
P2 C1 1.688(3) . ?
P2 N1 1.695(2) . ?
P2 C27 1.800(2) . ?
P2 C21 1.820(2) . ?
P3 N2 1.593(2) . ?
P3 C1 1.733(3) . ?
P3 C40 1.822(3) . ?
P3 C46 1.829(3) . ?
N1 C14 1.450(3) . ?
N2 C33 1.383(3) . ?
C1 H1 0.96(4) . ?
C2 C7 1.530(3) . ?
C2 C3 1.540(3) . ?
C2 H2A 1.0000 . ?
C3 C4 1.530(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.528(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.527(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.525(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.540(3) . ?
C8 C13 1.541(3) . ?
C8 H8 1.0000 . ?
C9 C10 1.524(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.529(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.528(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.528(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.395(3) . ?
C14 C15 1.397(3) . ?
C15 C16 1.385(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.402(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(4) . ?
C17 C20 1.510(4) . ?
C18 C19 1.387(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.391(3) . ?
C21 C26 1.400(3) . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.397(3) . ?
C27 C28 1.399(4) . ?
C28 C29 1.383(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.410(4) . ?
C33 C38 1.416(4) . ?
C34 C35 1.387(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(4) . ?
C36 C39 1.511(4) . ?
C37 C38 1.394(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.388(4) . ?
C40 C41 1.393(4) . ?
C41 C42 1.397(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.392(4) . ?
C46 C51 1.393(4) . ?
C47 C48 1.387(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.377(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
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
C1 P2 N1 C14 -40.6(2) . . . . ?
C27 P2 N1 C14 -164.40(16) . . . . ?
C21 P2 N1 C14 82.32(18) . . . . ?
C1 P2 N1 P1 160.53(14) . . . . ?
C27 P2 N1 P1 36.69(17) . . . . ?
C21 P2 N1 P1 -76.59(15) . . . . ?
C2 P1 N1 C14 68.2(2) . . . . ?
C8 P1 N1 C14 -38.5(2) . . . . ?
C2 P1 N1 P2 -134.36(14) . . . . ?
C8 P1 N1 P2 118.95(14) . . . . ?
C1 P3 N2 C33 51.8(3) . . . . ?
C40 P3 N2 C33 176.2(2) . . . . ?
C46 P3 N2 C33 -70.8(2) . . . . ?
N1 P2 C1 P3 -113.37(17) . . . . ?
C27 P2 C1 P3 9.7(2) . . . . ?
C21 P2 C1 P3 127.21(17) . . . . ?
N2 P3 C1 P2 57.4(2) . . . . ?
C40 P3 C1 P2 -64.5(2) . . . . ?
C46 P3 C1 P2 -176.68(16) . . . . ?
N1 P1 C2 C7 59.76(18) . . . . ?
C8 P1 C2 C7 164.88(17) . . . . ?
N1 P1 C2 C3 179.88(16) . . . . ?
C8 P1 C2 C3 -75.00(19) . . . . ?
C7 C2 C3 C4 -57.5(3) . . . . ?
P1 C2 C3 C4 -179.48(18) . . . . ?
C2 C3 C4 C5 55.7(3) . . . . ?
C3 C4 C5 C6 -53.0(3) . . . . ?
C4 C5 C6 C7 53.3(3) . . . . ?
C5 C6 C7 C2 -56.3(3) . . . . ?
C3 C2 C7 C6 57.8(3) . . . . ?
P1 C2 C7 C6 176.90(17) . . . . ?
N1 P1 C8 C9 80.9(2) . . . . ?
C2 P1 C8 C9 -25.5(2) . . . . ?
N1 P1 C8 C13 -149.78(18) . . . . ?
C2 P1 C8 C13 103.85(19) . . . . ?
C13 C8 C9 C10 59.0(3) . . . . ?
P1 C8 C9 C10 -170.66(18) . . . . ?
C8 C9 C10 C11 -57.0(3) . . . . ?
C9 C10 C11 C12 54.6(3) . . . . ?
C10 C11 C12 C13 -54.8(3) . . . . ?
C11 C12 C13 C8 56.8(3) . . . . ?
C9 C8 C13 C12 -58.5(3) . . . . ?
P1 C8 C13 C12 167.46(18) . . . . ?
P2 N1 C14 C19 -66.6(3) . . . . ?
P1 N1 C14 C19 92.7(2) . . . . ?
P2 N1 C14 C15 114.9(2) . . . . ?
P1 N1 C14 C15 -85.8(3) . . . . ?
C19 C14 C15 C16 -0.9(4) . . . . ?
N1 C14 C15 C16 177.6(2) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C15 C16 C17 C20 179.4(3) . . . . ?
C16 C17 C18 C19 -1.0(4) . . . . ?
C20 C17 C18 C19 -179.9(3) . . . . ?
C17 C18 C19 C14 0.6(4) . . . . ?
C15 C14 C19 C18 0.4(4) . . . . ?
N1 C14 C19 C18 -178.1(2) . . . . ?
C1 P2 C21 C22 1.2(2) . . . . ?
N1 P2 C21 C22 -121.1(2) . . . . ?
C27 P2 C21 C22 122.3(2) . . . . ?
C1 P2 C21 C26 -177.5(2) . . . . ?
N1 P2 C21 C26 60.2(2) . . . . ?
C27 P2 C21 C26 -56.4(2) . . . . ?
C26 C21 C22 C23 -0.7(4) . . . . ?
P2 C21 C22 C23 -179.4(2) . . . . ?
C21 C22 C23 C24 2.3(4) . . . . ?
C22 C23 C24 C25 -1.6(4) . . . . ?
C23 C24 C25 C26 -0.6(4) . . . . ?
C24 C25 C26 C21 2.1(4) . . . . ?
C22 C21 C26 C25 -1.5(4) . . . . ?
P2 C21 C26 C25 177.2(2) . . . . ?
C1 P2 C27 C32 -68.1(2) . . . . ?
N1 P2 C27 C32 55.8(2) . . . . ?
C21 P2 C27 C32 170.0(2) . . . . ?
C1 P2 C27 C28 104.9(2) . . . . ?
N1 P2 C27 C28 -131.2(2) . . . . ?
C21 P2 C27 C28 -17.0(2) . . . . ?
C32 C27 C28 C29 -1.8(4) . . . . ?
P2 C27 C28 C29 -174.8(2) . . . . ?
C27 C28 C29 C30 1.3(4) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
C29 C30 C31 C32 -0.7(5) . . . . ?
C30 C31 C32 C27 0.2(4) . . . . ?
C28 C27 C32 C31 1.1(4) . . . . ?
P2 C27 C32 C31 174.0(2) . . . . ?
P3 N2 C33 C34 -173.11(19) . . . . ?
P3 N2 C33 C38 7.3(4) . . . . ?
N2 C33 C34 C35 -178.7(2) . . . . ?
C38 C33 C34 C35 0.9(4) . . . . ?
C33 C34 C35 C36 -0.5(4) . . . . ?
C34 C35 C36 C37 -0.3(4) . . . . ?
C34 C35 C36 C39 177.9(3) . . . . ?
C35 C36 C37 C38 0.7(4) . . . . ?
C39 C36 C37 C38 -177.6(3) . . . . ?
C36 C37 C38 C33 -0.2(4) . . . . ?
N2 C33 C38 C37 179.0(2) . . . . ?
C34 C33 C38 C37 -0.6(4) . . . . ?
N2 P3 C40 C45 1.0(2) . . . . ?
C1 P3 C40 C45 134.5(2) . . . . ?
C46 P3 C40 C45 -115.2(2) . . . . ?
N2 P3 C40 C41 179.8(2) . . . . ?
C1 P3 C40 C41 -46.8(2) . . . . ?
C46 P3 C40 C41 63.5(2) . . . . ?
C45 C40 C41 C42 0.5(4) . . . . ?
P3 C40 C41 C42 -178.3(2) . . . . ?
C40 C41 C42 C43 -1.0(4) . . . . ?
C41 C42 C43 C44 0.3(4) . . . . ?
C42 C43 C44 C45 0.8(4) . . . . ?
C41 C40 C45 C44 0.6(4) . . . . ?
P3 C40 C45 C44 179.4(2) . . . . ?
C43 C44 C45 C40 -1.3(4) . . . . ?
N2 P3 C46 C47 -21.9(2) . . . . ?
C1 P3 C46 C47 -156.0(2) . . . . ?
C40 P3 C46 C47 89.4(2) . . . . ?
N2 P3 C46 C51 154.0(2) . . . . ?
C1 P3 C46 C51 20.0(3) . . . . ?
C40 P3 C46 C51 -94.6(3) . . . . ?
C51 C46 C47 C48 -1.0(4) . . . . ?
P3 C46 C47 C48 175.2(2) . . . . ?
C46 C47 C48 C49 -0.6(4) . . . . ?
C47 C48 C49 C50 1.4(5) . . . . ?
C48 C49 C50 C51 -0.6(5) . . . . ?
C49 C50 C51 C46 -1.0(5) . . . . ?
C47 C46 C51 C50 1.8(5) . . . . ?
P3 C46 C51 C50 -174.1(3) . . . . ?
