#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:27:19 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293695 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/31/7133117.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_7133117
loop_
_publ_author_name
'Wittwer, B.'
'Heim, F.'
'Wurst, K.'
'Hohloch, S.'
_publ_section_title
;
 A bridging bis-phosphanido-phosphinidene complex of lanthanum supported
 by a sterically encumbering PN ligand.
;
_journal_issue                   57
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7299
_journal_page_last               7302
_journal_paper_doi               10.1039/d4cc02244k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C39 H50 N P'
_chemical_formula_sum            'C39 H50 N P'
_chemical_formula_weight         563.77
_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
_audit_creation_date             2023-02-24
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_audit_update_record
;
2024-03-20 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                115.435(4)
_cell_angle_beta                 107.508(4)
_cell_angle_gamma                96.665(5)
_cell_formula_units_Z            2
_cell_length_a                   10.7562(12)
_cell_length_b                   13.4826(16)
_cell_length_c                   14.1323(17)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      26.430
_cell_measurement_theta_min      2.297
_cell_volume                     1692.0(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      153.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32936
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.492
_diffrn_reflns_theta_min         2.118
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1134 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.7988.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6950
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0522
_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)+(0.0564P)²+1.0131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5734
_reflns_number_total             6950
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02244k2.cif
_cod_data_source_block           sh_0173n_0m
_cod_depositor_comments
'Adding full bibliography for 7133117--7133122.cif.'
_cod_original_cell_volume        1692.0(3)
_cod_database_code               7133117
_shelx_shelxl_version_number     2014/7
_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   0.984
_shelx_estimated_absorpt_t_min   0.963
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-C36A \\sim C35-C36
 with sigma of 0.02
 C35-C38A \\sim C35-C38
 with sigma of 0.02
 C35-C37A \\sim C35-C37
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C38A) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
4. Others
 Sof(C38)=Sof(H38d)=Sof(H38e)=Sof(H38f)=Sof(C36)=Sof(H36d)=Sof(H36e)=Sof(H36f)=
 Sof(C37)=Sof(H37d)=Sof(H37e)=Sof(H37f)=1-FVAR(1)
 Sof(C36A)=Sof(H36a)=Sof(H36b)=Sof(H36c)=Sof(C38A)=Sof(H38a)=Sof(H38b)=
 Sof(H38c)=Sof(C37A)=Sof(H37a)=Sof(H37b)=Sof(H37c)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C46(H46), C43(H43)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C15(H15), C12(H12), C28(H28), C14(H14), C27(H27), C33(H33), C31(H31),
 C30(H30), C34(H34), C21(H21), C24(H24), C20(H20), C19(H19), C25(H25)
5.c Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C44(H44a,H44b,H44c), C47(H47a,H47b,H47c), C48(H48a,H48b,
 H48c), C42(H42a,H42b,H42c), C45(H45a,H45b,H45c), C40(H40a,H40b,H40c), C41(H41a,
 H41b,H41c), C36A(H36a,H36b,H36c), C38A(H38a,H38b,H38c), C37A(H37a,H37b,H37c),
 C38(H38d,H38e,H38f), C36(H36d,H36e,H36f), C37(H37d,H37e,H37f)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.39698(5) 0.41365(4) 0.60692(4) 0.02611(13) Uani 1 1 d . . . . .
N1 N 0.69102(14) 0.55170(12) 0.75510(12) 0.0245(3) Uani 1 1 d . . . . .
H1 H 0.6608 0.4921 0.6863 0.029 Uiso 1 1 calc R U . . .
C11 C 0.46937(17) 0.50453(14) 0.76261(14) 0.0227(3) Uani 1 1 d . . . . .
C10 C 0.60817(17) 0.56636(14) 0.81687(14) 0.0226(3) Uani 1 1 d . . . . .
C15 C 0.66358(19) 0.64056(15) 0.93436(15) 0.0286(4) Uani 1 1 d . . . . .
H15 H 0.7570 0.6827 0.9715 0.034 Uiso 1 1 calc R U . . .
C17 C 0.82110(17) 0.62800(15) 0.79782(14) 0.0248(4) Uani 1 1 d . . . . .
C12 C 0.39293(18) 0.51949(15) 0.83025(15) 0.0260(4) Uani 1 1 d . . . . .
H12 H 0.2997 0.4770 0.7944 0.031 Uiso 1 1 calc R U . . .
C13 C 0.44722(19) 0.59319(15) 0.94657(15) 0.0282(4) Uani 1 1 d . . . . .
C29 C 0.92218(17) 0.46447(15) 0.78206(15) 0.0272(4) Uani 1 1 d . . . . .
C28 C 0.60944(19) 0.73622(16) 0.70088(15) 0.0301(4) Uani 1 1 d . . . . .
H28 H 0.6083 0.6660 0.6421 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5841(2) 0.65341(16) 0.99725(15) 0.0316(4) Uani 1 1 d . . . . .
H14 H 0.6241 0.7046 1.0770 0.038 Uiso 1 1 calc R U . . .
C18 C 0.83566(18) 0.74386(15) 0.82690(14) 0.0270(4) Uani 1 1 d . . . . .
C27 C 0.50427(19) 0.78373(16) 0.68009(15) 0.0310(4) Uani 1 1 d . . . . .
H27 H 0.4329 0.7457 0.6066 0.037 Uiso 1 1 calc R U . . .
C23 C 0.71723(18) 0.78970(15) 0.80682(15) 0.0277(4) Uani 1 1 d . . . . .
C33 C 0.8860(2) 0.31687(17) 0.83249(16) 0.0342(4) Uani 1 1 d . . . . .
H33 H 0.8645 0.2939 0.8819 0.041 Uiso 1 1 calc R U . . .
C32 C 0.91339(18) 0.23853(16) 0.74271(15) 0.0290(4) Uani 1 1 d . . . . .
C22 C 0.93462(18) 0.58606(16) 0.80789(15) 0.0279(4) Uani 1 1 d . . . . .
C26 C 0.4993(2) 0.88546(16) 0.76324(16) 0.0316(4) Uani 1 1 d . . . . .
C31 C 0.9432(2) 0.27630(17) 0.67264(17) 0.0353(4) Uani 1 1 d . . . . .
H31 H 0.9607 0.2251 0.6099 0.042 Uiso 1 1 calc R U . . .
C30 C 0.9481(2) 0.38727(17) 0.69217(17) 0.0339(4) Uani 1 1 d . . . . .
H30 H 0.9696 0.4105 0.6430 0.041 Uiso 1 1 calc R U . . .
C34 C 0.8895(2) 0.42664(17) 0.85123(16) 0.0343(4) Uani 1 1 d . . . . .
H34 H 0.8692 0.4772 0.9125 0.041 Uiso 1 1 calc R U . . .
C21 C 1.06254(19) 0.66013(17) 0.84679(17) 0.0353(4) Uani 1 1 d . . . . .
H21 H 1.1394 0.6313 0.8502 0.042 Uiso 1 1 calc R U . . .
C46 C 0.3848(2) 0.26702(16) 0.58834(16) 0.0348(4) Uani 1 1 d . . . . .
H46 H 0.3392 0.2124 0.5047 0.042 Uiso 1 1 calc R U . . .
C24 C 0.7132(2) 0.89157(16) 0.89079(16) 0.0377(5) Uani 1 1 d . . . . .
H24 H 0.7848 0.9300 0.9642 0.045 Uiso 1 1 calc R U . . .
C20 C 1.0785(2) 0.77490(18) 0.88033(18) 0.0380(5) Uani 1 1 d . . . . .
H20 H 1.1665 0.8254 0.9098 0.046 Uiso 1 1 calc R U . . .
C43 C 0.21732(18) 0.41707(16) 0.56903(16) 0.0323(4) Uani 1 1 d . . . . .
H43 H 0.1813 0.4009 0.6200 0.039 Uiso 1 1 calc R U . . .
C39 C 0.9079(2) 0.11722(16) 0.72469(16) 0.0327(4) Uani 1 1 d . . . . .
C19 C 0.96629(19) 0.81607(16) 0.87096(16) 0.0336(4) Uani 1 1 d . . . . .
H19 H 0.9783 0.8953 0.8950 0.040 Uiso 1 1 calc R U . . .
C16 C 0.3618(2) 0.60627(18) 1.01683(17) 0.0364(4) Uani 1 1 d . . . . .
H16A H 0.3498 0.6833 1.0455 0.055 Uiso 1 1 calc R U . . .
H16B H 0.4076 0.5948 1.0811 0.055 Uiso 1 1 calc R U . . .
H16C H 0.2726 0.5491 0.9693 0.055 Uiso 1 1 calc R U . . .
C25 C 0.6063(2) 0.93756(17) 0.86875(17) 0.0417(5) Uani 1 1 d . . . . .
H25 H 0.6063 1.0070 0.9278 0.050 Uiso 1 1 calc R U . . .
C35 C 0.3799(2) 0.93497(17) 0.73891(18) 0.0389(5) Uani 1 1 d D . . . .
C44 C 0.1303(2) 0.3264(2) 0.44556(17) 0.0435(5) Uani 1 1 d . . . . .
H44A H 0.1661 0.3403 0.3949 0.065 Uiso 1 1 calc R U . . .
H44B H 0.0363 0.3305 0.4269 0.065 Uiso 1 1 calc R U . . .
H44C H 0.1327 0.2502 0.4356 0.065 Uiso 1 1 calc R U . . .
C47 C 0.5274(2) 0.25358(19) 0.62703(19) 0.0455(5) Uani 1 1 d . . . . .
H47A H 0.5787 0.2762 0.5892 0.068 Uiso 1 1 calc R U . . .
H47B H 0.5209 0.1734 0.6070 0.068 Uiso 1 1 calc R U . . .
H47C H 0.5742 0.3025 0.7097 0.068 Uiso 1 1 calc R U . . .
C48 C 0.3011(2) 0.23046(19) 0.6440(2) 0.0465(5) Uani 1 1 d . . . . .
H48A H 0.3433 0.2810 0.7267 0.070 Uiso 1 1 calc R U . . .
H48B H 0.2978 0.1513 0.6264 0.070 Uiso 1 1 calc R U . . .
H48C H 0.2086 0.2356 0.6148 0.070 Uiso 1 1 calc R U . . .
C42 C 0.9492(3) 0.04672(19) 0.62705(19) 0.0482(6) Uani 1 1 d . . . . .
H42A H 0.8862 0.0386 0.5559 0.072 Uiso 1 1 calc R U . . .
H42B H 0.9460 -0.0293 0.6197 0.072 Uiso 1 1 calc R U . . .
H42C H 1.0418 0.0857 0.6431 0.072 Uiso 1 1 calc R U . . .
C45 C 0.2117(2) 0.5361(2) 0.5880(2) 0.0517(6) Uani 1 1 d . . . . .
H45A H 0.2707 0.5932 0.6668 0.078 Uiso 1 1 calc R U . . .
H45B H 0.1180 0.5403 0.5737 0.078 Uiso 1 1 calc R U . . .
H45C H 0.2427 0.5514 0.5359 0.078 Uiso 1 1 calc R U . . .
C40 C 1.0062(3) 0.1235(2) 0.83209(19) 0.0540(6) Uani 1 1 d . . . . .
H40A H 1.0988 0.1636 0.8493 0.081 Uiso 1 1 calc R U . . .
H40B H 1.0025 0.0458 0.8199 0.081 Uiso 1 1 calc R U . . .
H40C H 0.9803 0.1651 0.8960 0.081 Uiso 1 1 calc R U . . .
C41 C 0.7626(3) 0.0544(2) 0.6965(3) 0.0612(7) Uani 1 1 d . . . . .
H41A H 0.7348 0.0972 0.7588 0.092 Uiso 1 1 calc R U . . .
H41B H 0.7592 -0.0225 0.6866 0.092 Uiso 1 1 calc R U . . .
H41C H 0.7008 0.0484 0.6260 0.092 Uiso 1 1 calc R U . . .
C36A C 0.4283(6) 1.0674(4) 0.8094(5) 0.0517(14) Uani 0.504(7) 1 d D U P A 1
H36A H 0.4699 1.0912 0.8906 0.078 Uiso 0.504(7) 1 calc R U P A 1
H36B H 0.3503 1.0978 0.7954 0.078 Uiso 0.504(7) 1 calc R U P A 1
H36C H 0.4953 1.0971 0.7870 0.078 Uiso 0.504(7) 1 calc R U P A 1
C38A C 0.3041(8) 0.8958(7) 0.6169(5) 0.0701(18) Uani 0.504(7) 1 d D U P A 1
H38A H 0.3675 0.9109 0.5841 0.105 Uiso 0.504(7) 1 calc R U P A 1
H38B H 0.2359 0.9371 0.6089 0.105 Uiso 0.504(7) 1 calc R U P A 1
H38C H 0.2588 0.8134 0.5767 0.105 Uiso 0.504(7) 1 calc R U P A 1
C37A C 0.2804(5) 0.8928(5) 0.7815(5) 0.0564(16) Uani 0.504(7) 1 d D U P A 1
H37A H 0.2533 0.8089 0.7429 0.085 Uiso 0.504(7) 1 calc R U P A 1
H37B H 0.1997 0.9195 0.7649 0.085 Uiso 0.504(7) 1 calc R U P A 1
H37C H 0.3249 0.9233 0.8638 0.085 Uiso 0.504(7) 1 calc R U P A 1
C38 C 0.3656(6) 0.9444(5) 0.6287(4) 0.0476(14) Uani 0.496(7) 1 d D U P A 2
H38D H 0.4489 0.9970 0.6436 0.071 Uiso 0.496(7) 1 calc R U P A 2
H38E H 0.2880 0.9735 0.6085 0.071 Uiso 0.496(7) 1 calc R U P A 2
H38F H 0.3510 0.8686 0.5656 0.071 Uiso 0.496(7) 1 calc R U P A 2
C36 C 0.3893(9) 1.0449(7) 0.8324(6) 0.080(2) Uani 0.496(7) 1 d D U P A 2
H36D H 0.3741 1.0327 0.8921 0.120 Uiso 0.496(7) 1 calc R U P A 2
H36E H 0.3202 1.0776 0.8036 0.120 Uiso 0.496(7) 1 calc R U P A 2
H36F H 0.4798 1.0978 0.8640 0.120 Uiso 0.496(7) 1 calc R U P A 2
C37 C 0.2428(6) 0.8460(5) 0.6968(6) 0.0630(18) Uani 0.496(7) 1 d D U P A 2
H37D H 0.2307 0.7772 0.6269 0.095 Uiso 0.496(7) 1 calc R U P A 2
H37E H 0.1678 0.8792 0.6813 0.095 Uiso 0.496(7) 1 calc R U P A 2
H37F H 0.2434 0.8256 0.7556 0.095 Uiso 0.496(7) 1 calc R U P A 2
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'
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
C11 P1 C46 102.66(8) . . ?
C11 P1 C43 102.06(8) . . ?
C43 P1 C46 102.75(9) . . ?
C10 N1 H1 118.4 . . ?
C10 N1 C17 123.22(14) . . ?
C17 N1 H1 118.4 . . ?
C10 C11 P1 118.20(12) . . ?
C12 C11 P1 123.74(13) . . ?
C12 C11 C10 118.01(15) . . ?
N1 C10 C11 120.79(14) . . ?
C15 C10 N1 120.04(15) . . ?
C15 C10 C11 119.15(15) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.82(17) . . ?
C14 C15 H15 119.6 . . ?
C18 C17 N1 120.54(15) . . ?
C22 C17 N1 119.03(16) . . ?
C22 C17 C18 120.42(16) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 C11 123.06(16) . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C14 117.45(15) . . ?
C12 C13 C16 121.52(17) . . ?
C14 C13 C16 121.03(17) . . ?
C30 C29 C22 121.72(16) . . ?
C30 C29 C34 117.60(17) . . ?
C34 C29 C22 120.61(16) . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C23 120.99(17) . . ?
C23 C28 H28 119.5 . . ?
C15 C14 C13 121.51(16) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C17 C18 C23 122.42(15) . . ?
C19 C18 C17 118.29(16) . . ?
C19 C18 C23 119.21(16) . . ?
C28 C27 H27 118.9 . . ?
C28 C27 C26 122.17(17) . . ?
C26 C27 H27 118.9 . . ?
C28 C23 C18 121.17(15) . . ?
C28 C23 C24 117.33(17) . . ?
C24 C23 C18 121.39(17) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C34 C33 C32 121.76(17) . . ?
C33 C32 C39 120.06(16) . . ?
C31 C32 C33 116.70(17) . . ?
C31 C32 C39 123.23(16) . . ?
C17 C22 C29 121.24(15) . . ?
C21 C22 C17 119.27(17) . . ?
C21 C22 C29 119.45(16) . . ?
C27 C26 C35 121.18(17) . . ?
C25 C26 C27 116.49(17) . . ?
C25 C26 C35 122.32(17) . . ?
C32 C31 H31 119.2 . . ?
C32 C31 C30 121.56(17) . . ?
C30 C31 H31 119.2 . . ?
C29 C30 C31 121.20(17) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C29 C34 H34 119.4 . . ?
C33 C34 C29 121.15(17) . . ?
C33 C34 H34 119.4 . . ?
C22 C21 H21 119.7 . . ?
C20 C21 C22 120.64(18) . . ?
C20 C21 H21 119.7 . . ?
P1 C46 H46 106.7 . . ?
C47 C46 P1 109.50(14) . . ?
C47 C46 H46 106.7 . . ?
C48 C46 P1 115.99(14) . . ?
C48 C46 H46 106.7 . . ?
C48 C46 C47 110.86(18) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 120.92(18) . . ?
C25 C24 H24 119.5 . . ?
C21 C20 H20 120.1 . . ?
C19 C20 C21 119.82(17) . . ?
C19 C20 H20 120.1 . . ?
P1 C43 H43 108.8 . . ?
C44 C43 P1 110.79(13) . . ?
C44 C43 H43 108.8 . . ?
C45 C43 P1 108.98(14) . . ?
C45 C43 H43 108.8 . . ?
C45 C43 C44 110.68(17) . . ?
C42 C39 C32 112.37(16) . . ?
C42 C39 C41 108.10(18) . . ?
C40 C39 C32 109.89(16) . . ?
C40 C39 C42 107.10(18) . . ?
C40 C39 C41 110.1(2) . . ?
C41 C39 C32 109.27(16) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.41(18) . . ?
C20 C19 H19 119.3 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C26 C25 H25 119.0 . . ?
C24 C25 C26 122.10(18) . . ?
C24 C25 H25 119.0 . . ?
C26 C35 C36A 110.3(3) . . ?
C26 C35 C37A 106.1(2) . . ?
C26 C35 C38 106.7(2) . . ?
C26 C35 C37 110.8(3) . . ?
C38A C35 C26 114.4(3) . . ?
C38A C35 C36A 111.0(4) . . ?
C38A C35 C37A 107.3(4) . . ?
C37A C35 C36A 107.3(3) . . ?
C36 C35 C26 115.8(3) . . ?
C36 C35 C38 111.0(4) . . ?
C36 C35 C37 110.0(4) . . ?
C37 C35 C38 101.4(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C36A H36A 109.5 . . ?
C35 C36A H36B 109.5 . . ?
C35 C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C35 C38A H38A 109.5 . . ?
C35 C38A H38B 109.5 . . ?
C35 C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C35 C37A H37A 109.5 . . ?
C35 C37A H37B 109.5 . . ?
C35 C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C35 C38 H38D 109.5 . . ?
C35 C38 H38E 109.5 . . ?
C35 C38 H38F 109.5 . . ?
H38D C38 H38E 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
C35 C36 H36D 109.5 . . ?
C35 C36 H36E 109.5 . . ?
C35 C36 H36F 109.5 . . ?
H36D C36 H36E 109.5 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
C35 C37 H37D 109.5 . . ?
C35 C37 H37E 109.5 . . ?
C35 C37 H37F 109.5 . . ?
H37D C37 H37E 109.5 . . ?
H37D C37 H37F 109.5 . . ?
H37E C37 H37F 109.5 . . ?
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 C11 1.8386(17) . ?
P1 C46 1.862(2) . ?
P1 C43 1.8554(19) . ?
N1 H1 0.8800 . ?
N1 C10 1.399(2) . ?
N1 C17 1.416(2) . ?
C11 C10 1.409(2) . ?
C11 C12 1.406(2) . ?
C10 C15 1.397(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.382(2) . ?
C17 C18 1.409(2) . ?
C17 C22 1.399(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(2) . ?
C13 C14 1.389(3) . ?
C13 C16 1.516(2) . ?
C29 C22 1.498(3) . ?
C29 C30 1.386(3) . ?
C29 C34 1.390(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.381(3) . ?
C28 C23 1.393(3) . ?
C14 H14 0.9500 . ?
C18 C23 1.484(3) . ?
C18 C19 1.395(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.391(3) . ?
C23 C24 1.393(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.399(3) . ?
C33 C34 1.381(3) . ?
C32 C31 1.389(3) . ?
C32 C39 1.534(3) . ?
C22 C21 1.395(3) . ?
C26 C25 1.386(3) . ?
C26 C35 1.531(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.391(3) . ?
C30 H30 0.9500 . ?
C34 H34 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.381(3) . ?
C46 H46 1.0000 . ?
C46 C47 1.526(3) . ?
C46 C48 1.526(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.381(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.528(3) . ?
C43 C45 1.521(3) . ?
C39 C42 1.531(3) . ?
C39 C40 1.527(3) . ?
C39 C41 1.532(3) . ?
C19 H19 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C25 H25 0.9500 . ?
C35 C36A 1.548(5) . ?
C35 C38A 1.480(6) . ?
C35 C37A 1.540(5) . ?
C35 C38 1.580(5) . ?
C35 C36 1.469(7) . ?
C35 C37 1.554(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38 H38D 0.9800 . ?
C38 H38E 0.9800 . ?
C38 H38F 0.9800 . ?
C36 H36D 0.9800 . ?
C36 H36E 0.9800 . ?
C36 H36F 0.9800 . ?
C37 H37D 0.9800 . ?
C37 H37E 0.9800 . ?
C37 H37F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C11 C10 N1 -5.2(2) . . . . ?
P1 C11 C10 C15 176.67(13) . . . . ?
P1 C11 C12 C13 -176.24(14) . . . . ?
N1 C10 C15 C14 -178.00(16) . . . . ?
N1 C17 C18 C23 -4.6(2) . . . . ?
N1 C17 C18 C19 178.61(15) . . . . ?
N1 C17 C22 C29 -4.3(2) . . . . ?
N1 C17 C22 C21 178.14(16) . . . . ?
C11 P1 C46 C47 -69.14(15) . . . . ?
C11 P1 C46 C48 57.22(17) . . . . ?
C11 P1 C43 C44 -167.96(14) . . . . ?
C11 P1 C43 C45 70.04(16) . . . . ?
C11 C10 C15 C14 0.2(3) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C11 C12 C13 C16 -179.48(16) . . . . ?
C10 N1 C17 C18 -61.3(2) . . . . ?
C10 N1 C17 C22 120.45(18) . . . . ?
C10 C11 C12 C13 1.1(3) . . . . ?
C10 C15 C14 C13 0.2(3) . . . . ?
C17 N1 C10 C11 165.43(16) . . . . ?
C17 N1 C10 C15 -16.4(2) . . . . ?
C17 C18 C23 C28 -50.6(2) . . . . ?
C17 C18 C23 C24 133.36(19) . . . . ?
C17 C18 C19 C20 3.6(3) . . . . ?
C17 C22 C21 C20 3.1(3) . . . . ?
C12 C11 C10 N1 177.35(15) . . . . ?
C12 C11 C10 C15 -0.8(2) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C29 C22 C21 C20 -174.53(17) . . . . ?
C28 C27 C26 C25 0.3(3) . . . . ?
C28 C27 C26 C35 -178.56(18) . . . . ?
C28 C23 C24 C25 -0.4(3) . . . . ?
C18 C17 C22 C29 177.43(15) . . . . ?
C18 C17 C22 C21 -0.2(3) . . . . ?
C18 C23 C24 C25 175.72(19) . . . . ?
C27 C28 C23 C18 -175.18(17) . . . . ?
C27 C28 C23 C24 1.0(3) . . . . ?
C27 C26 C25 C24 0.3(3) . . . . ?
C27 C26 C35 C36A -148.8(3) . . . . ?
C27 C26 C35 C38A -22.7(5) . . . . ?
C27 C26 C35 C37A 95.4(3) . . . . ?
C27 C26 C35 C38 -53.7(3) . . . . ?
C27 C26 C35 C36 -177.8(5) . . . . ?
C27 C26 C35 C37 55.9(4) . . . . ?
C23 C28 C27 C26 -0.9(3) . . . . ?
C23 C18 C19 C20 -173.31(17) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C33 C32 C31 C30 1.2(3) . . . . ?
C33 C32 C39 C42 -176.50(19) . . . . ?
C33 C32 C39 C40 -57.4(2) . . . . ?
C33 C32 C39 C41 63.5(2) . . . . ?
C32 C33 C34 C29 -0.8(3) . . . . ?
C32 C31 C30 C29 -0.6(3) . . . . ?
C22 C17 C18 C23 173.68(16) . . . . ?
C22 C17 C18 C19 -3.1(2) . . . . ?
C22 C29 C30 C31 176.56(17) . . . . ?
C22 C29 C34 C33 -175.93(18) . . . . ?
C22 C21 C20 C19 -2.7(3) . . . . ?
C31 C32 C39 C42 4.2(3) . . . . ?
C31 C32 C39 C40 123.4(2) . . . . ?
C31 C32 C39 C41 -115.7(2) . . . . ?
C30 C29 C22 C17 115.0(2) . . . . ?
C30 C29 C22 C21 -67.4(2) . . . . ?
C30 C29 C34 C33 1.4(3) . . . . ?
C34 C29 C22 C17 -67.8(2) . . . . ?
C34 C29 C22 C21 109.8(2) . . . . ?
C34 C29 C30 C31 -0.7(3) . . . . ?
C34 C33 C32 C31 -0.5(3) . . . . ?
C34 C33 C32 C39 -179.78(18) . . . . ?
C21 C20 C19 C18 -0.7(3) . . . . ?
C46 P1 C11 C10 103.47(14) . . . . ?
C46 P1 C11 C12 -79.19(16) . . . . ?
C46 P1 C43 C44 -61.81(16) . . . . ?
C46 P1 C43 C45 176.18(15) . . . . ?
C43 P1 C11 C10 -150.32(14) . . . . ?
C43 P1 C11 C12 27.03(16) . . . . ?
C43 P1 C46 C47 -174.83(14) . . . . ?
C43 P1 C46 C48 -48.47(17) . . . . ?
C39 C32 C31 C30 -179.58(18) . . . . ?
C19 C18 C23 C28 126.13(19) . . . . ?
C19 C18 C23 C24 -49.9(2) . . . . ?
C16 C13 C14 C15 178.80(17) . . . . ?
C25 C26 C35 C36A 32.5(4) . . . . ?
C25 C26 C35 C38A 158.5(4) . . . . ?
C25 C26 C35 C37A -83.4(3) . . . . ?
C25 C26 C35 C38 127.6(3) . . . . ?
C25 C26 C35 C36 3.4(5) . . . . ?
C25 C26 C35 C37 -122.8(3) . . . . ?
C35 C26 C25 C24 179.1(2) . . . . ?
