#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:00:04 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257557 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705060.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_7705060
loop_
_publ_author_name
'Du, Jun'
'Zhang, Yanan'
'Huang, Zeming'
'Zhou, Shuangliu'
'Fang, Huayi'
'Cui, Peng'
_publ_section_title
;
 Heterobimetallic Pd(0) complexes with Pd→ Ln (Ln = Sc, Y, Yb,
 Lu) dative bonds: rare-earth metal-dominated frustrated Lewis pair-like
 reactivity.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12311
_journal_page_last               12318
_journal_paper_doi               10.1039/d0dt02708a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C31 H36 N P'
_chemical_formula_sum            'C31 H36 N P'
_chemical_formula_weight         453.58
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-12-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-29 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.862(5)
_cell_length_b                   9.491(2)
_cell_length_c                   26.992(5)
_cell_measurement_reflns_used    9036
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.555
_cell_measurement_theta_min      3.019
_cell_volume                     5857(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.1674
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            228850
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_min         2.890
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1476 before and 0.0748 after correction. The Ratio of minimum to maximum transmission is 0.7371. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_gt           0.0941
_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)+(0.0732P)²+10.3450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.2233
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4186
_reflns_number_total             6738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02708a3.cif
_cod_data_source_block           12
_cod_depositor_comments
'Adding full bibliography for 7705051--7705061.cif.'
_cod_database_code               7705060
_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.
;
_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 Ternary CH refined with riding coordinates:
 C26(H26), C29(H29), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B), C28(H28A,
 H28B), C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C18(H18)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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 0.59155(3) 0.31255(9) 0.35463(3) 0.0341(2) Uani 1 1 d . . . . .
N1 N 0.63149(13) 0.2156(4) 0.38458(12) 0.0572(9) Uani 1 1 d . . . . .
C1 C 0.62728(14) 0.4794(4) 0.33976(11) 0.0387(7) Uani 1 1 d . . . . .
C2 C 0.68551(15) 0.4979(4) 0.35176(14) 0.0503(9) Uani 1 1 d . . . . .
H2 H 0.705524 0.426412 0.368136 0.060 Uiso 1 1 calc R . . . .
C3 C 0.71434(18) 0.6207(5) 0.33980(17) 0.0650(12) Uani 1 1 d . . . . .
H3 H 0.753669 0.631060 0.347832 0.078 Uiso 1 1 calc R . . . .
C4 C 0.6854(2) 0.7274(5) 0.31620(17) 0.0715(13) Uani 1 1 d . . . . .
H4 H 0.705026 0.810215 0.308216 0.086 Uiso 1 1 calc R . . . .
C5 C 0.6272(2) 0.7118(4) 0.30427(16) 0.0638(11) Uani 1 1 d . . . . .
H5 H 0.607443 0.784189 0.288176 0.077 Uiso 1 1 calc R . . . .
C6 C 0.59831(16) 0.5890(4) 0.31619(13) 0.0487(9) Uani 1 1 d . . . . .
H6 H 0.558896 0.579472 0.308350 0.058 Uiso 1 1 calc R . . . .
C7 C 0.58142(14) 0.2456(4) 0.29172(12) 0.0398(8) Uani 1 1 d . . . . .
C8 C 0.54651(18) 0.3112(4) 0.25690(14) 0.0546(10) Uani 1 1 d . . . . .
H8 H 0.525657 0.391642 0.265634 0.066 Uiso 1 1 calc R . . . .
C9 C 0.5421(2) 0.2587(5) 0.20900(16) 0.0699(12) Uani 1 1 d . . . . .
H9 H 0.519369 0.304838 0.185516 0.084 Uiso 1 1 calc R . . . .
C10 C 0.5719(2) 0.1374(6) 0.19667(17) 0.0770(14) Uani 1 1 d . . . . .
H10 H 0.568808 0.100980 0.164784 0.092 Uiso 1 1 calc R . . . .
C11 C 0.6057(2) 0.0706(5) 0.23074(18) 0.0756(14) Uani 1 1 d . . . . .
H11 H 0.625295 -0.011795 0.222221 0.091 Uiso 1 1 calc R . . . .
C12 C 0.61100(17) 0.1251(4) 0.27837(15) 0.0552(10) Uani 1 1 d . . . . .
H12 H 0.634722 0.079803 0.301382 0.066 Uiso 1 1 calc R . . . .
C13 C 0.56126(17) 0.5560(4) 0.43257(13) 0.0515(9) Uani 1 1 d . . . . .
H13A H 0.596094 0.499586 0.433818 0.077 Uiso 1 1 calc GR . . . .
H13B H 0.551527 0.587407 0.465357 0.077 Uiso 1 1 calc GR . . . .
H13C H 0.567780 0.636099 0.411593 0.077 Uiso 1 1 calc GR . . . .
C14 C 0.51160(14) 0.4692(3) 0.41209(11) 0.0353(7) Uani 1 1 d . . . . .
C15 C 0.45601(15) 0.4995(4) 0.43029(12) 0.0419(8) Uani 1 1 d . . . . .
H15 H 0.451709 0.574284 0.452261 0.050 Uiso 1 1 calc R . . . .
C16 C 0.40762(15) 0.4241(4) 0.41723(13) 0.0469(9) Uani 1 1 d . . . . .
C17 C 0.34741(18) 0.4592(5) 0.43774(18) 0.0729(13) Uani 1 1 d . . . . .
H17A H 0.350585 0.481060 0.472366 0.109 Uiso 1 1 calc GR . . . .
H17B H 0.321928 0.379746 0.433443 0.109 Uiso 1 1 calc GR . . . .
H17C H 0.331701 0.538955 0.420377 0.109 Uiso 1 1 calc GR . . . .
C18 C 0.41512(14) 0.3088(4) 0.38657(13) 0.0471(8) Uani 1 1 d . . . . .
H18 H 0.382661 0.254782 0.378164 0.056 Uiso 1 1 calc R . . . .
C19 C 0.46952(14) 0.2709(3) 0.36791(12) 0.0394(8) Uani 1 1 d . . . . .
C20 C 0.47253(18) 0.1326(4) 0.34021(17) 0.0642(12) Uani 1 1 d . . . . .
H20A H 0.467868 0.149566 0.305370 0.096 Uiso 1 1 calc GR . . . .
H20B H 0.441867 0.071441 0.351560 0.096 Uiso 1 1 calc GR . . . .
H20C H 0.509751 0.088852 0.346101 0.096 Uiso 1 1 calc GR . . . .
C21 C 0.51851(13) 0.3555(3) 0.37862(11) 0.0324(7) Uani 1 1 d . . . . .
C22 C 0.68144(17) 0.1924(4) 0.46313(16) 0.0612(11) Uani 1 1 d . . . . .
H22A H 0.673538 0.290001 0.471441 0.073 Uiso 1 1 calc R . . . .
H22B H 0.718070 0.189056 0.445031 0.073 Uiso 1 1 calc R . . . .
C23 C 0.63255(13) 0.1364(3) 0.43045(12) 0.0358(7) Uani 1 1 d . . . . .
C24 C 0.6453(2) -0.0170(4) 0.41856(16) 0.0640(11) Uani 1 1 d . . . . .
H24A H 0.681410 -0.023173 0.399815 0.077 Uiso 1 1 calc R . . . .
H24B H 0.614051 -0.054625 0.398160 0.077 Uiso 1 1 calc R . . . .
C25 C 0.57594(16) 0.1433(4) 0.46054(14) 0.0543(10) Uani 1 1 d . . . . .
H25A H 0.543737 0.108604 0.440576 0.065 Uiso 1 1 calc R . . . .
H25B H 0.567724 0.240446 0.469222 0.065 Uiso 1 1 calc R . . . .
C26 C 0.68743(19) 0.1040(5) 0.51218(17) 0.0723(13) Uani 1 1 d . . . . .
H26 H 0.719174 0.140551 0.532912 0.087 Uiso 1 1 calc R . . . .
C27 C 0.7001(2) -0.0433(6) 0.4959(2) 0.0847(16) Uani 1 1 d . . . . .
H27A H 0.707741 -0.100958 0.524851 0.102 Uiso 1 1 calc R . . . .
H27B H 0.735195 -0.043224 0.475665 0.102 Uiso 1 1 calc R . . . .
C28 C 0.6299(2) 0.1145(6) 0.53849(17) 0.0760(13) Uani 1 1 d . . . . .
H28A H 0.632580 0.065954 0.570029 0.091 Uiso 1 1 calc R . . . .
H28B H 0.621399 0.212855 0.545184 0.091 Uiso 1 1 calc R . . . .
C29 C 0.6509(2) -0.1076(5) 0.46686(19) 0.0732(13) Uani 1 1 d . . . . .
H29 H 0.659406 -0.206205 0.458826 0.088 Uiso 1 1 calc R . . . .
C30 C 0.58091(18) 0.0527(5) 0.50910(15) 0.0589(10) Uani 1 1 d . . . . .
H30 H 0.544293 0.056632 0.527925 0.071 Uiso 1 1 calc R . . . .
C31 C 0.5934(2) -0.0947(5) 0.4930(2) 0.0778(14) Uani 1 1 d . . . . .
H31A H 0.562460 -0.126299 0.471118 0.093 Uiso 1 1 calc R . . . .
H31B H 0.593517 -0.155727 0.521866 0.093 Uiso 1 1 calc R . . . .
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
N1 P1 C1 111.77(17) . . ?
N1 P1 C7 110.99(18) . . ?
N1 P1 C21 119.37(15) . . ?
C1 P1 C7 98.84(15) . . ?
C1 P1 C21 106.96(14) . . ?
C7 P1 C21 106.84(14) . . ?
C23 N1 P1 140.8(2) . . ?
C2 C1 P1 119.3(3) . . ?
C2 C1 C6 118.2(3) . . ?
C6 C1 P1 122.5(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C8 C7 P1 123.3(3) . . ?
C12 C7 P1 118.0(3) . . ?
C12 C7 C8 118.7(3) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.5(4) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C15 C14 C13 116.4(3) . . ?
C15 C14 C21 119.0(3) . . ?
C21 C14 C13 124.5(3) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 C14 122.7(3) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C17 121.7(4) . . ?
C15 C16 C18 118.0(3) . . ?
C18 C16 C17 120.2(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18 118.9 . . ?
C16 C18 C19 122.2(3) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C20 116.4(3) . . ?
C18 C19 C21 119.3(3) . . ?
C21 C19 C20 124.1(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C21 P1 119.7(2) . . ?
C19 C21 P1 121.6(2) . . ?
C19 C21 C14 118.5(3) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C23 C22 C26 111.5(3) . . ?
C26 C22 H22A 109.3 . . ?
C26 C22 H22B 109.3 . . ?
N1 C23 C22 109.1(3) . . ?
N1 C23 C24 108.7(3) . . ?
N1 C23 C25 114.7(3) . . ?
C22 C23 C25 107.4(3) . . ?
C24 C23 C22 108.5(3) . . ?
C24 C23 C25 108.4(3) . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C23 C24 C29 111.5(3) . . ?
H24A C24 H24B 108.0 . . ?
C29 C24 H24A 109.3 . . ?
C29 C24 H24B 109.3 . . ?
C23 C25 H25A 109.4 . . ?
C23 C25 H25B 109.4 . . ?
C23 C25 C30 111.0(3) . . ?
H25A C25 H25B 108.0 . . ?
C30 C25 H25A 109.4 . . ?
C30 C25 H25B 109.4 . . ?
C22 C26 H26 110.8 . . ?
C27 C26 C22 105.6(4) . . ?
C27 C26 H26 110.8 . . ?
C27 C26 C28 111.9(4) . . ?
C28 C26 C22 106.7(4) . . ?
C28 C26 H26 110.8 . . ?
C26 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C26 C27 C29 112.9(4) . . ?
H27A C27 H27B 107.8 . . ?
C29 C27 H27A 109.0 . . ?
C29 C27 H27B 109.0 . . ?
C26 C28 H28A 109.1 . . ?
C26 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
C30 C28 C26 112.3(4) . . ?
C30 C28 H28A 109.1 . . ?
C30 C28 H28B 109.1 . . ?
C24 C29 H29 110.9 . . ?
C27 C29 C24 105.8(4) . . ?
C27 C29 H29 110.9 . . ?
C31 C29 C24 106.0(4) . . ?
C31 C29 C27 112.2(4) . . ?
C31 C29 H29 110.9 . . ?
C25 C30 H30 110.5 . . ?
C28 C30 C25 106.4(4) . . ?
C28 C30 H30 110.5 . . ?
C28 C30 C31 112.3(4) . . ?
C31 C30 C25 106.5(4) . . ?
C31 C30 H30 110.5 . . ?
C29 C31 H31A 109.1 . . ?
C29 C31 H31B 109.1 . . ?
C30 C31 C29 112.4(4) . . ?
C30 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
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 1.528(3) . ?
P1 C1 1.826(3) . ?
P1 C7 1.828(3) . ?
P1 C21 1.837(3) . ?
N1 C23 1.449(4) . ?
C1 C2 1.381(5) . ?
C1 C6 1.388(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.381(5) . ?
C7 C12 1.377(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.358(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(6) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C14 1.507(5) . ?
C14 C15 1.392(4) . ?
C14 C21 1.416(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.364(5) . ?
C16 C17 1.521(5) . ?
C16 C18 1.383(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.389(5) . ?
C19 C20 1.512(5) . ?
C19 C21 1.408(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.520(5) . ?
C22 C26 1.574(6) . ?
C23 C24 1.519(5) . ?
C23 C25 1.529(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C29 1.567(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C30 1.571(5) . ?
C26 H26 0.9800 . ?
C26 C27 1.493(7) . ?
C26 C28 1.499(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C29 1.500(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C30 1.492(6) . ?
C29 H29 0.9800 . ?
C29 C31 1.498(6) . ?
C30 H30 0.9800 . ?
C30 C31 1.492(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
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 N1 C23 C22 -118.3(5) . . . . ?
P1 N1 C23 C24 123.7(4) . . . . ?
P1 N1 C23 C25 2.2(6) . . . . ?
P1 C1 C2 C3 178.1(3) . . . . ?
P1 C1 C6 C5 -178.1(3) . . . . ?
P1 C7 C8 C9 177.5(3) . . . . ?
P1 C7 C12 C11 -179.0(3) . . . . ?
N1 P1 C1 C2 5.9(3) . . . . ?
N1 P1 C1 C6 -174.8(3) . . . . ?
N1 P1 C7 C8 178.8(3) . . . . ?
N1 P1 C7 C12 -2.3(3) . . . . ?
N1 P1 C21 C14 85.8(3) . . . . ?
N1 P1 C21 C19 -88.7(3) . . . . ?
N1 C23 C24 C29 176.5(3) . . . . ?
N1 C23 C25 C30 179.2(3) . . . . ?
C1 P1 N1 C23 125.7(4) . . . . ?
C1 P1 C7 C8 -63.7(3) . . . . ?
C1 P1 C7 C12 115.2(3) . . . . ?
C1 P1 C21 C14 -42.2(3) . . . . ?
C1 P1 C21 C19 143.2(3) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
C2 C1 C6 C5 1.2(5) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C4 C5 C6 C1 -0.7(6) . . . . ?
C6 C1 C2 C3 -1.2(5) . . . . ?
C7 P1 N1 C23 -125.0(4) . . . . ?
C7 P1 C1 C2 -111.0(3) . . . . ?
C7 P1 C1 C6 68.3(3) . . . . ?
C7 P1 C21 C14 -147.3(2) . . . . ?
C7 P1 C21 C19 38.1(3) . . . . ?
C7 C8 C9 C10 1.7(7) . . . . ?
C8 C7 C12 C11 -0.1(6) . . . . ?
C8 C9 C10 C11 -0.7(7) . . . . ?
C9 C10 C11 C12 -0.7(8) . . . . ?
C10 C11 C12 C7 1.1(7) . . . . ?
C12 C7 C8 C9 -1.3(6) . . . . ?
C13 C14 C15 C16 -176.1(3) . . . . ?
C13 C14 C21 P1 -3.6(4) . . . . ?
C13 C14 C21 C19 171.1(3) . . . . ?
C14 C15 C16 C17 179.8(3) . . . . ?
C14 C15 C16 C18 3.3(5) . . . . ?
C15 C14 C21 P1 -179.4(2) . . . . ?
C15 C14 C21 C19 -4.7(4) . . . . ?
C15 C16 C18 C19 -1.9(5) . . . . ?
C16 C18 C19 C20 172.6(3) . . . . ?
C16 C18 C19 C21 -2.8(5) . . . . ?
C17 C16 C18 C19 -178.5(4) . . . . ?
C18 C19 C21 P1 -179.4(2) . . . . ?
C18 C19 C21 C14 6.0(5) . . . . ?
C20 C19 C21 P1 5.6(5) . . . . ?
C20 C19 C21 C14 -169.0(3) . . . . ?
C21 P1 N1 C23 -0.1(5) . . . . ?
C21 P1 C1 C2 138.3(3) . . . . ?
C21 P1 C1 C6 -42.4(3) . . . . ?
C21 P1 C7 C8 47.1(3) . . . . ?
C21 P1 C7 C12 -134.0(3) . . . . ?
C21 C14 C15 C16 0.0(5) . . . . ?
C22 C23 C24 C29 58.0(4) . . . . ?
C22 C23 C25 C30 -59.4(4) . . . . ?
C22 C26 C27 C29 -63.8(5) . . . . ?
C22 C26 C28 C30 62.3(5) . . . . ?
C23 C22 C26 C27 59.6(4) . . . . ?
C23 C22 C26 C28 -59.5(5) . . . . ?
C23 C24 C29 C27 -59.4(5) . . . . ?
C23 C24 C29 C31 60.0(5) . . . . ?
C23 C25 C30 C28 60.8(4) . . . . ?
C23 C25 C30 C31 -59.2(4) . . . . ?
C24 C23 C25 C30 57.6(4) . . . . ?
C24 C29 C31 C30 -63.7(5) . . . . ?
C25 C23 C24 C29 -58.3(4) . . . . ?
C25 C30 C31 C29 63.6(5) . . . . ?
C26 C22 C23 N1 -176.3(3) . . . . ?
C26 C22 C23 C24 -58.1(4) . . . . ?
C26 C22 C23 C25 58.8(4) . . . . ?
C26 C27 C29 C24 63.9(5) . . . . ?
C26 C27 C29 C31 -51.3(6) . . . . ?
C26 C28 C30 C25 -63.0(5) . . . . ?
C26 C28 C30 C31 53.2(5) . . . . ?
C27 C26 C28 C30 -52.7(5) . . . . ?
C27 C29 C31 C30 51.4(5) . . . . ?
C28 C26 C27 C29 51.8(6) . . . . ?
C28 C30 C31 C29 -52.5(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.004 -0.164 0.101 13.7 0.5 ?
2 0.004 0.164 0.899 13.7 0.5 ?
3 0.004 0.336 0.399 13.7 0.5 ?
4 -0.004 0.664 0.601 13.7 0.5 ?
5 0.250 -0.203 0.820 260.6 51.5 ?
6 0.250 -0.484 0.320 260.6 51.4 ?
7 0.496 0.664 0.899 13.7 0.5 ?
8 0.496 0.836 0.399 13.7 0.5 ?
9 0.504 0.164 0.601 13.7 0.6 ?
10 0.504 0.336 0.101 13.7 0.5 ?
11 0.750 -0.132 0.680 260.6 51.4 ?
12 0.750 -0.930 0.180 260.6 51.4 ?
