#------------------------------------------------------------------------------
#$Date: 2024-05-05 03:45:28 +0200 (Sun 05 de May de 2024) $
#$Revision: 291573 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/12/1571257.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_1571257
loop_
_publ_author_name
'Coburger, Peter'
'Buzanich, Ana Guilherme'
'Emmerling, Franziska'
'Abbenseth, Josh'
_publ_section_title
;
 Combining geometric constraint and redox non-innocence within an
 ambiphilic PBiP pincer ligand.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              6036
_journal_page_last               6043
_journal_paper_doi               10.1039/d4sc00197d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C43 H43 N3 P2'
_chemical_formula_sum            'C43 H43 N3 P2'
_chemical_formula_weight         663.788
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-12-13
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-18 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.258(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4142(13)
_cell_length_b                   15.1667(13)
_cell_length_c                   18.9994(18)
_cell_measurement_reflns_used    9177
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.41
_cell_volume                     3574.5(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.9983
_diffrn_reflns_Laue_measured_fraction_max 0.9981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            135973
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.9981
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1035 before and 0.0644 after correction.
The Ratio of minimum to maximum transmission is 0.9519.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             1409.507
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.9742
_refine_diff_density_min         -0.4898
_refine_diff_density_rms         0.0581
_refine_ls_d_res_high            0.6989
_refine_ls_d_res_low             9.6020
_refine_ls_goodness_of_fit_ref   1.0422
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    70
_refine_ls_number_parameters     449
_refine_ls_number_reflns         10939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0422
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0483P)²+1.8735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1075
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -17
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              -13
_reflns_number_gt                9699
_reflns_number_total             10939
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4sc00197d2.cif
_cod_data_source_block           mo_ja23_117_0m_a
_cod_depositor_comments
'Adding full bibliography for 1571257--1571259.cif.'
_cod_database_code               1571257
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18a,H18b), C31(H31a,H31b)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3a), C5(H5), C9(H9), C11(H11), C20(H20), C21(H21), C22(H22), C23(H23),
 C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34),
  C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
2.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c), C17(H17a,H17b,
 H17c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-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_refinement_flags_posn
P1 P 0.63683(2) 0.870561(19) 0.467397(15) 0.01771(7) Uani 1.000000 .
N1 N 0.55761(8) 0.69951(6) 0.48377(5) 0.01644(17) Uani 1.000000 .
H1 H 0.5821(13) 0.6500(11) 0.5012(8) 0.023(4) Uiso 1.000000 .
C1 C 0.40334(8) 0.61609(7) 0.44140(5) 0.01431(18) Uani 1.000000 .
P2 P 0.84650(2) 0.442007(19) 0.345818(14) 0.01630(7) Uani 1.000000 .
N2 N 0.47763(8) 0.55129(6) 0.42305(5) 0.01485(16) Uani 1.000000 .
H2 H 0.5379(14) 0.5686(11) 0.4091(9) 0.028(4) Uiso 1.000000 .
C2 C 0.44458(9) 0.69500(7) 0.47226(5) 0.01472(18) Uani 1.000000 .
N3 N 0.63086(8) 0.44090(6) 0.37576(5) 0.01634(17) Uani 1.000000 .
H3 H 0.6478(14) 0.4466(11) 0.4191(10) 0.030(4) Uiso 1.000000 .
C3 C 0.37367(9) 0.76279(7) 0.48764(6) 0.01732(19) Uani 1.000000 .
H3a H 0.40134(9) 0.81718(7) 0.50536(6) 0.0208(2) Uiso 1.000000 R
C4 C 0.26204(9) 0.75195(7) 0.47735(6) 0.0185(2) Uani 1.000000 .
C5 C 0.22343(9) 0.67171(7) 0.45133(6) 0.0185(2) Uani 1.000000 .
H5 H 0.14773(9) 0.66295(7) 0.44647(6) 0.0222(2) Uiso 1.000000 R
C6 C 0.29233(9) 0.60336(7) 0.43206(5) 0.01549(19) Uani 1.000000 .
C7 C 0.24509(8) 0.51694(7) 0.40300(5) 0.01522(18) Uani 1.000000 .
C8 C 0.33287(8) 0.45562(7) 0.37740(5) 0.01445(18) Uani 1.000000 .
C9 C 0.30380(9) 0.37726(7) 0.34209(6) 0.01647(19) Uani 1.000000 .
H9 H 0.22951(9) 0.36339(7) 0.33517(6) 0.0198(2) Uiso 1.000000 R
C10 C 0.38003(9) 0.31937(7) 0.31695(6) 0.01632(19) Uani 1.000000 .
C11 C 0.48941(9) 0.33948(7) 0.32851(6) 0.01631(19) Uani 1.000000 .
H11 H 0.54249(9) 0.30043(7) 0.31178(6) 0.0196(2) Uiso 1.000000 R
C12 C 0.52150(8) 0.41593(7) 0.36418(5) 0.01430(18) Uani 1.000000 .
C13 C 0.44237(8) 0.47482(7) 0.38806(5) 0.01400(18) Uani 1.000000 .
C14 C 0.18419(10) 0.82441(8) 0.49528(7) 0.0242(2) Uani 1.000000 .
H14a H 0.1288(5) 0.8300(5) 0.4573(3) 0.0364(3) Uiso 1.000000 GR
H14b H 0.1499(6) 0.8100(3) 0.5394(3) 0.0364(3) Uiso 1.000000 GR
H14c H 0.22334(18) 0.88025(16) 0.5007(6) 0.0364(3) Uiso 1.000000 GR
C15 C 0.18506(10) 0.46988(8) 0.46202(6) 0.0226(2) Uani 1.000000 .
H15a H 0.1547(7) 0.4143(3) 0.44396(17) 0.0339(3) Uiso 1.000000 GR
H15b H 0.2356(2) 0.4577(6) 0.5017(2) 0.0339(3) Uiso 1.000000 GR
H15c H 0.1268(5) 0.5078(3) 0.4778(4) 0.0339(3) Uiso 1.000000 GR
C16 C 0.16398(10) 0.53668(8) 0.34119(7) 0.0244(2) Uani 1.000000 .
H16a H 0.1318(6) 0.48138(11) 0.3239(4) 0.0367(4) Uiso 1.000000 GR
H16b H 0.1072(5) 0.5757(6) 0.35742(15) 0.0367(4) Uiso 1.000000 GR
H16c H 0.20157(19) 0.5655(6) 0.3030(2) 0.0367(4) Uiso 1.000000 GR
C17 C 0.34553(10) 0.23511(8) 0.28013(6) 0.0217(2) Uani 1.000000 .
H17a H 0.40931(11) 0.2039(3) 0.2643(5) 0.0326(3) Uiso 1.000000 GR
H17b H 0.3071(7) 0.1976(3) 0.31285(17) 0.0326(3) Uiso 1.000000 GR
H17c H 0.2978(7) 0.24918(9) 0.2394(3) 0.0326(3) Uiso 1.000000 GR
C18 C 0.60623(9) 0.77344(7) 0.52297(6) 0.0176(2) Uani 1.000000 .
H18a H 0.67387(9) 0.75305(7) 0.54707(6) 0.0212(2) Uiso 1.000000 R
H18b H 0.55659(9) 0.79203(7) 0.55971(6) 0.0212(2) Uiso 1.000000 R
C19 C 0.69580(10) 0.93789(7) 0.53979(6) 0.0211(2) Uani 1.000000 .
C20 C 0.80299(11) 0.93074(8) 0.56437(7) 0.0269(3) Uani 1.000000 .
H20 H 0.85064(11) 0.89227(8) 0.54132(7) 0.0323(3) Uiso 1.000000 R
C21 C 0.84067(14) 0.97964(10) 0.62251(8) 0.0353(3) Uani 1.000000 .
H21 H 0.91360(14) 0.97382(10) 0.63892(8) 0.0423(4) Uiso 1.000000 R
C22 C 0.77272(15) 1.03650(10) 0.65644(8) 0.0386(4) Uani 1.000000 .
H22 H 0.79850(15) 1.06911(10) 0.69634(8) 0.0463(4) Uiso 1.000000 R
C23 C 0.66590(15) 1.04560(9) 0.63157(8) 0.0364(3) Uani 1.000000 .
H23 H 0.61899(15) 1.08535(9) 0.65393(8) 0.0437(4) Uiso 1.000000 R
C24 C 0.62844(11) 0.99619(8) 0.57388(7) 0.0273(3) Uani 1.000000 .
H24 H 0.55556(11) 1.00232(8) 0.55744(7) 0.0327(3) Uiso 1.000000 R
C25 C 0.75858(10) 0.83463(8) 0.42424(6) 0.0214(2) Uani 1.000000 .
C26 C 0.79782(11) 0.74880(10) 0.42483(8) 0.0302(3) Uani 1.000000 .
H26 H 0.76109(11) 0.70446(10) 0.44982(8) 0.0362(3) Uiso 1.000000 R
C27 C 0.89035(13) 0.72669(13) 0.38929(10) 0.0442(4) Uani 1.000000 .
H27 H 0.91609(13) 0.66770(13) 0.38995(10) 0.0530(5) Uiso 1.000000 R
C28 C 0.94414(13) 0.79085(16) 0.35326(8) 0.0490(5) Uani 1.000000 .
H28 H 1.00815(13) 0.77633(16) 0.33003(8) 0.0588(6) Uiso 1.000000 R
C29 C 0.90550(13) 0.87600(14) 0.35077(8) 0.0440(4) Uani 1.000000 .
H29 H 0.94237(13) 0.91968(14) 0.32517(8) 0.0528(5) Uiso 1.000000 R
C30 C 0.81267(12) 0.89840(11) 0.38557(7) 0.0322(3) Uani 1.000000 .
H30 H 0.78594(12) 0.95706(11) 0.38308(7) 0.0386(4) Uiso 1.000000 R
C31 C 0.71226(9) 0.38755(7) 0.34210(6) 0.01726(19) Uani 1.000000 .
H31a H 0.68943(9) 0.37715(7) 0.29227(6) 0.0207(2) Uiso 1.000000 R
H31b H 0.71793(9) 0.32958(7) 0.36590(6) 0.0207(2) Uiso 1.000000 R
C32 C 0.83258(9) 0.51828(7) 0.27109(6) 0.0175(2) Uani 1.000000 .
C33 C 0.92075(10) 0.53538(8) 0.22945(6) 0.0223(2) Uani 1.000000 .
H33 H 0.98689(10) 0.50525(8) 0.23868(6) 0.0268(3) Uiso 1.000000 R
C34 C 0.91231(10) 0.59599(8) 0.17479(6) 0.0239(2) Uani 1.000000 .
H34 H 0.97261(10) 0.60656(8) 0.14669(6) 0.0287(3) Uiso 1.000000 R
C35 C 0.81751(11) 0.64100(8) 0.16083(7) 0.0258(2) Uani 1.000000 .
H35 H 0.81231(11) 0.68212(8) 0.12313(7) 0.0310(3) Uiso 1.000000 R
C36 C 0.72965(12) 0.62595(9) 0.20211(8) 0.0312(3) Uani 1.000000 .
H36 H 0.66423(12) 0.65711(9) 0.19286(8) 0.0374(3) Uiso 1.000000 R
C37 C 0.73717(11) 0.56515(8) 0.25721(7) 0.0259(2) Uani 1.000000 .
H37 H 0.67690(11) 0.55553(8) 0.28554(7) 0.0311(3) Uiso 1.000000 R
C38 C 0.92208(9) 0.35097(7) 0.30745(6) 0.01735(19) Uani 1.000000 .
C39 C 0.91086(11) 0.32565(8) 0.23670(6) 0.0246(2) Uani 1.000000 .
H39 H 0.86188(11) 0.35655(8) 0.20596(6) 0.0296(3) Uiso 1.000000 R
C40 C 0.97040(12) 0.25583(9) 0.21064(7) 0.0294(3) Uani 1.000000 .
H40 H 0.96232(12) 0.23977(9) 0.16239(7) 0.0353(3) Uiso 1.000000 R
C41 C 1.04137(11) 0.20987(9) 0.25513(9) 0.0325(3) Uani 1.000000 .
H41 H 1.08234(11) 0.16244(9) 0.23745(9) 0.0390(4) Uiso 1.000000 R
C42 C 1.05239(11) 0.23330(9) 0.32550(9) 0.0334(3) Uani 1.000000 .
H42 H 1.10060(11) 0.20147(9) 0.35613(9) 0.0401(4) Uiso 1.000000 R
C43 C 0.99322(10) 0.30326(8) 0.35164(7) 0.0241(2) Uani 1.000000 .
H43 H 1.00135(10) 0.31866(8) 0.40002(7) 0.0290(3) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
C19 P1 C18 95.69(5) . . ?
C25 P1 C18 102.07(5) . . ?
C25 P1 C19 100.87(5) . . ?
C2 N1 H1 110.3(10) . . ?
C18 N1 H1 109.6(11) . . ?
C18 N1 C2 120.20(9) . . ?
C2 C1 N2 117.64(9) . . ?
C6 C1 N2 121.84(9) . . ?
C6 C1 C2 120.49(9) . . ?
C32 P2 C31 101.17(5) . . ?
C38 P2 C31 97.01(5) . . ?
C38 P2 C32 101.59(5) . . ?
H2 N2 C1 117.4(12) . . ?
C13 N2 C1 120.21(9) . . ?
C13 N2 H2 111.9(11) . . ?
C1 C2 N1 116.39(9) . . ?
C3 C2 N1 124.33(9) . . ?
C3 C2 C1 119.26(10) . . ?
C12 N3 H3 112.3(12) . . ?
C31 N3 H3 109.4(12) . . ?
C31 N3 C12 117.29(9) . . ?
H3a C3 C2 119.54(6) . . ?
C4 C3 C2 120.93(10) . . ?
C4 C3 H3a 119.54(6) . . ?
C5 C4 C3 118.49(10) . . ?
C14 C4 C3 121.39(10) . . ?
C14 C4 C5 120.11(10) . . ?
H5 C5 C4 118.85(7) . . ?
C6 C5 C4 122.30(10) . . ?
C6 C5 H5 118.85(6) . . ?
C5 C6 C1 118.29(10) . . ?
C7 C6 C1 121.79(9) . . ?
C7 C6 C5 119.91(9) . . ?
C8 C7 C6 111.62(9) . . ?
C15 C7 C6 108.83(9) . . ?
C15 C7 C8 108.69(9) . . ?
C16 C7 C6 109.71(9) . . ?
C16 C7 C8 109.13(9) . . ?
C16 C7 C15 108.81(10) . . ?
C9 C8 C7 119.62(9) . . ?
C13 C8 C7 121.97(9) . . ?
C13 C8 C9 118.41(10) . . ?
H9 C9 C8 118.89(6) . . ?
C10 C9 C8 122.21(10) . . ?
C10 C9 H9 118.89(6) . . ?
C11 C10 C9 118.54(10) . . ?
C17 C10 C9 120.61(10) . . ?
C17 C10 C11 120.81(10) . . ?
H11 C11 C10 119.52(6) . . ?
C12 C11 C10 120.96(10) . . ?
C12 C11 H11 119.52(6) . . ?
C11 C12 N3 123.46(9) . . ?
C13 C12 N3 117.00(9) . . ?
C13 C12 C11 119.49(10) . . ?
C8 C13 N2 121.76(9) . . ?
C12 C13 N2 117.87(9) . . ?
C12 C13 C8 120.37(9) . . ?
H14a C14 C4 109.5 . . ?
H14b C14 C4 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C4 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H15a C15 C7 109.5 . . ?
H15b C15 C7 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C7 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16a C16 C7 109.5 . . ?
H16b C16 C7 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C7 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H17a C17 C10 109.5 . . ?
H17b C17 C10 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C10 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
N1 C18 P1 114.03(7) . . ?
H18a C18 P1 108.75(4) . . ?
H18a C18 N1 108.75(6) . . ?
H18b C18 P1 108.75(4) . . ?
H18b C18 N1 108.75(6) . . ?
H18b C18 H18a 107.6 . . ?
C20 C19 P1 123.51(9) . . ?
C24 C19 P1 118.07(10) . . ?
C24 C19 C20 118.35(11) . . ?
H20 C20 C19 119.72(7) . . ?
C21 C20 C19 120.55(13) . . ?
C21 C20 H20 119.72(9) . . ?
H21 C21 C20 119.72(9) . . ?
C22 C21 C20 120.57(14) . . ?
C22 C21 H21 119.72(9) . . ?
H22 C22 C21 120.26(9) . . ?
C23 C22 C21 119.48(13) . . ?
C23 C22 H22 120.26(8) . . ?
H23 C23 C22 120.12(8) . . ?
C24 C23 C22 119.75(14) . . ?
C24 C23 H23 120.12(9) . . ?
C23 C24 C19 121.28(14) . . ?
H24 C24 C19 119.36(8) . . ?
H24 C24 C23 119.36(9) . . ?
C26 C25 P1 124.79(10) . . ?
C30 C25 P1 116.76(11) . . ?
C30 C25 C26 118.39(12) . . ?
H26 C26 C25 119.47(8) . . ?
C27 C26 C25 121.05(15) . . ?
C27 C26 H26 119.47(11) . . ?
H27 C27 C26 120.17(11) . . ?
C28 C27 C26 119.67(17) . . ?
C28 C27 H27 120.17(11) . . ?
H28 C28 C27 119.86(11) . . ?
C29 C28 C27 120.29(15) . . ?
C29 C28 H28 119.86(9) . . ?
H29 C29 C28 119.81(9) . . ?
C30 C29 C28 120.37(15) . . ?
C30 C29 H29 119.81(10) . . ?
C29 C30 C25 120.19(16) . . ?
H30 C30 C25 119.91(9) . . ?
H30 C30 C29 119.91(10) . . ?
N3 C31 P2 111.82(7) . . ?
H31a C31 P2 109.25(4) . . ?
H31a C31 N3 109.25(6) . . ?
H31b C31 P2 109.25(4) . . ?
H31b C31 N3 109.25(6) . . ?
H31b C31 H31a 107.9 . . ?
C33 C32 P2 120.15(9) . . ?
C37 C32 P2 121.34(9) . . ?
C37 C32 C33 118.36(11) . . ?
H33 C33 C32 119.74(7) . . ?
C34 C33 C32 120.53(11) . . ?
C34 C33 H33 119.74(7) . . ?
H34 C34 C33 119.63(7) . . ?
C35 C34 C33 120.74(11) . . ?
C35 C34 H34 119.63(7) . . ?
H35 C35 C34 120.18(7) . . ?
C36 C35 C34 119.64(11) . . ?
C36 C35 H35 120.18(8) . . ?
H36 C36 C35 119.93(8) . . ?
C37 C36 C35 120.13(12) . . ?
C37 C36 H36 119.93(8) . . ?
C36 C37 C32 120.58(11) . . ?
H37 C37 C32 119.71(7) . . ?
H37 C37 C36 119.71(8) . . ?
C39 C38 P2 123.68(9) . . ?
C43 C38 P2 118.15(9) . . ?
C43 C38 C39 118.16(11) . . ?
H39 C39 C38 119.48(7) . . ?
C40 C39 C38 121.04(12) . . ?
C40 C39 H39 119.48(8) . . ?
H40 C40 C39 120.03(8) . . ?
C41 C40 C39 119.95(13) . . ?
C41 C40 H40 120.03(8) . . ?
H41 C41 C40 120.12(8) . . ?
C42 C41 C40 119.76(12) . . ?
C42 C41 H41 120.12(8) . . ?
H42 C42 C41 119.80(8) . . ?
C43 C42 C41 120.41(12) . . ?
C43 C42 H42 119.80(8) . . ?
C42 C43 C38 120.67(12) . . ?
H43 C43 C38 119.66(7) . . ?
H43 C43 C42 119.66(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 C18 1.8602(11) . ?
P1 C19 1.8416(12) . ?
P1 C25 1.8307(13) . ?
N1 H1 0.871(16) . ?
N1 C2 1.4133(14) . ?
N1 C18 1.4632(14) . ?
C1 N2 1.4012(13) . ?
C1 C2 1.4193(14) . ?
C1 C6 1.3959(15) . ?
P2 C31 1.8587(11) . ?
P2 C32 1.8343(11) . ?
P2 C38 1.8363(12) . ?
N2 H2 0.845(17) . ?
N2 C13 1.3985(13) . ?
C2 C3 1.3920(15) . ?
N3 H3 0.846(18) . ?
N3 C12 1.4183(14) . ?
N3 C31 1.4615(14) . ?
C3 H3a 0.9500 . ?
C3 C4 1.4016(16) . ?
C4 C5 1.3915(15) . ?
C4 C14 1.5112(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.4018(15) . ?
C6 C7 1.5301(15) . ?
C7 C8 1.5267(15) . ?
C7 C15 1.5453(15) . ?
C7 C16 1.5458(15) . ?
C8 C9 1.4049(14) . ?
C8 C13 1.3970(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.3894(15) . ?
C10 C11 1.4005(15) . ?
C10 C17 1.5107(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.3932(14) . ?
C12 C13 1.4156(14) . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C18 H18a 0.9900 . ?
C18 H18b 0.9900 . ?
C19 C20 1.3970(18) . ?
C19 C24 1.3940(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.3959(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.3925(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.3898(19) . ?
C25 C30 1.4019(17) . ?
C26 H26 0.9500 . ?
C26 C27 1.3960(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(2) . ?
C30 H30 0.9500 . ?
C31 H31a 0.9900 . ?
C31 H31b 0.9900 . ?
C32 C33 1.3998(16) . ?
C32 C37 1.3975(16) . ?
C33 H33 0.9500 . ?
C33 C34 1.3878(17) . ?
C34 H34 0.9500 . ?
C34 C35 1.3773(19) . ?
C35 H35 0.9500 . ?
C35 C36 1.3872(18) . ?
C36 H36 0.9500 . ?
C36 C37 1.3955(17) . ?
C37 H37 0.9500 . ?
C38 C39 1.3996(16) . ?
C38 C43 1.3965(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.3934(17) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.3932(19) . ?
C43 H43 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
P1 C18 N1 C2 -87.78(8) . . . . ?
P1 C19 C20 C21 -175.73(11) . . . . ?
P1 C19 C24 C23 176.39(10) . . . . ?
P1 C25 C26 C27 178.72(12) . . . . ?
P1 C25 C30 C29 -179.51(10) . . . . ?
N1 C2 C1 N2 -2.03(11) . . . . ?
N1 C2 C1 C6 176.00(9) . . . . ?
N1 C2 C3 C4 -177.39(10) . . . . ?
C1 N2 C13 C8 -7.35(11) . . . . ?
C1 N2 C13 C12 173.47(9) . . . . ?
C1 C2 C3 C4 4.18(12) . . . . ?
C1 C6 C5 C4 1.85(12) . . . . ?
C1 C6 C7 C8 -7.80(11) . . . . ?
C1 C6 C7 C15 112.17(11) . . . . ?
C1 C6 C7 C16 -128.89(11) . . . . ?
P2 C31 N3 C12 167.49(7) . . . . ?
P2 C32 C33 C34 -177.07(9) . . . . ?
P2 C32 C37 C36 177.01(11) . . . . ?
P2 C38 C39 C40 -179.90(11) . . . . ?
P2 C38 C43 C42 179.76(10) . . . . ?
N2 C13 C8 C7 0.21(12) . . . . ?
N2 C13 C8 C9 -179.68(10) . . . . ?
N2 C13 C12 N3 -2.01(11) . . . . ?
N2 C13 C12 C11 -179.39(9) . . . . ?
C2 C3 C4 C5 -0.00(12) . . . . ?
C2 C3 C4 C14 178.72(10) . . . . ?
N3 C12 C11 C10 -178.24(10) . . . . ?
N3 C12 C13 C8 178.80(9) . . . . ?
C3 C4 C5 C6 -3.10(13) . . . . ?
C4 C5 C6 C7 -179.32(10) . . . . ?
C5 C6 C7 C8 173.41(10) . . . . ?
C5 C6 C7 C15 -66.63(11) . . . . ?
C5 C6 C7 C16 52.32(11) . . . . ?
C6 C7 C8 C9 -173.19(8) . . . . ?
C6 C7 C8 C13 6.92(10) . . . . ?
C7 C8 C9 C10 179.31(9) . . . . ?
C7 C8 C13 C12 179.37(9) . . . . ?
C8 C9 C10 C11 1.17(12) . . . . ?
C8 C9 C10 C17 179.14(10) . . . . ?
C8 C13 C12 C11 1.42(12) . . . . ?
C9 C10 C11 C12 -0.23(12) . . . . ?
C10 C11 C12 C13 -1.04(12) . . . . ?
C19 C20 C21 C22 -0.49(16) . . . . ?
C19 C24 C23 C22 -0.49(15) . . . . ?
C20 C21 C22 C23 -0.77(18) . . . . ?
C21 C22 C23 C24 1.25(17) . . . . ?
C25 C26 C27 C28 0.30(17) . . . . ?
C25 C30 C29 C28 0.86(16) . . . . ?
C26 C27 C28 C29 -1.61(19) . . . . ?
C27 C28 C29 C30 1.03(19) . . . . ?
C32 C33 C34 C35 0.56(14) . . . . ?
C32 C37 C36 C35 -0.54(16) . . . . ?
C33 C34 C35 C36 0.38(15) . . . . ?
C34 C35 C36 C37 -0.38(15) . . . . ?
C38 C39 C40 C41 0.54(16) . . . . ?
C38 C43 C42 C41 -0.11(14) . . . . ?
C39 C40 C41 C42 0.33(17) . . . . ?
C40 C41 C42 C43 -0.54(16) . . . . ?
