#------------------------------------------------------------------------------
#$Date: 2021-03-05 02:57:11 +0100 (vie 05 de mar de 2021) $
#$Revision: 262614 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/64/7706403.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_7706403
loop_
_publ_author_name
'Gupta, Priyanka'
'Siewert, Jan-Erik'
'Wellnitz, Tim'
'Fischer, Malte'
'Baumann, Wolgang'
'Beweries, Torsten'
'Hering-Junghans, Christian'
_publ_section_title
;
 Reactivity of phospha-Wittig reagents towards NHCs and NHOs.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1838
_journal_page_last               1844
_journal_paper_doi               10.1039/d1dt00071c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C37 H49 N2 P, C5 H12'
_chemical_formula_sum            'C42 H61 N2 P'
_chemical_formula_weight         624.89
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-11-27 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                107.3420(10)
_cell_angle_beta                 102.5540(10)
_cell_angle_gamma                96.1670(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1141(8)
_cell_length_b                   13.0309(9)
_cell_length_c                   14.5537(10)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.17
_cell_measurement_theta_min      2.59
_cell_volume                     1930.0(2)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            66599
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         1.519
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_platon_squeeze_details
;
The unit cell contains two heavily disordered pentane molecules. These 
have been treated as a diffuse contribution to the overall scattering 
without specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         11264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0622P)²+0.3078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8675
_reflns_number_total             11264
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00071c2.cif
_cod_data_source_block           ax1867_DippTerPIMe4_cmp12
_cod_depositor_comments
'Adding full bibliography for 7706402--7706412.cif.'
_cod_database_code               7706403
_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_min   0.973
_shelx_estimated_absorpt_t_max   0.994
_platon_squeeze_void_probe_radius 1.20
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 0.35461(3) 0.47688(2) 0.31889(2) 0.02934(8) Uani 1 1 d . . . . .
N1 N 0.56983(9) 0.64770(8) 0.39092(7) 0.0311(2) Uani 1 1 d . . . . .
N2 N 0.46492(9) 0.64994(7) 0.49926(7) 0.02875(19) Uani 1 1 d . . . . .
C1 C 0.28615(9) 0.51247(7) 0.20898(7) 0.02034(18) Uani 1 1 d . . . . .
C2 C 0.25541(9) 0.42645(8) 0.11570(7) 0.02166(19) Uani 1 1 d . . . . .
C3 C 0.19480(9) 0.44225(8) 0.02807(7) 0.0246(2) Uani 1 1 d . . . . .
H3 H 0.1768 0.3839 -0.0334 0.030 Uiso 1 1 calc R U . . .
C4 C 0.16019(10) 0.54159(8) 0.02871(8) 0.0258(2) Uani 1 1 d . . . . .
H4 H 0.1215 0.5526 -0.0317 0.031 Uiso 1 1 calc R U . . .
C5 C 0.18350(9) 0.62421(8) 0.11947(8) 0.0242(2) Uani 1 1 d . . . . .
H5 H 0.1577 0.6917 0.1208 0.029 Uiso 1 1 calc R U . . .
C6 C 0.24367(9) 0.61171(8) 0.20917(7) 0.02091(18) Uani 1 1 d . . . . .
C7 C 0.27711(9) 0.31243(8) 0.10709(7) 0.02310(19) Uani 1 1 d . . . . .
C8 C 0.18335(10) 0.23819(8) 0.11742(8) 0.0270(2) Uani 1 1 d . . . . .
C9 C 0.19818(11) 0.12942(9) 0.10017(8) 0.0329(2) Uani 1 1 d . . . . .
H9 H 0.1355 0.0786 0.1070 0.040 Uiso 1 1 calc R U . . .
C10 C 0.30234(12) 0.09489(9) 0.07349(9) 0.0361(3) Uani 1 1 d . . . . .
H10 H 0.3108 0.0206 0.0615 0.043 Uiso 1 1 calc R U . . .
C11 C 0.39466(12) 0.16818(9) 0.06411(9) 0.0341(2) Uani 1 1 d . . . . .
H11 H 0.4664 0.1437 0.0461 0.041 Uiso 1 1 calc R U . . .
C12 C 0.38413(10) 0.27773(8) 0.08063(8) 0.0265(2) Uani 1 1 d . . . . .
C13 C 0.06620(11) 0.27247(9) 0.14537(10) 0.0352(3) Uani 1 1 d . . . . .
H13 H 0.0727 0.3523 0.1550 0.042 Uiso 1 1 calc R U . . .
C14 C 0.05653(14) 0.25679(13) 0.24344(11) 0.0498(3) Uani 1 1 d . . . . .
H14A H 0.0493 0.1790 0.2362 0.075 Uiso 1 1 calc R U . . .
H14B H -0.0177 0.2829 0.2608 0.075 Uiso 1 1 calc R U . . .
H14C H 0.1318 0.2984 0.2964 0.075 Uiso 1 1 calc R U . . .
C15 C -0.05198(13) 0.21210(13) 0.06140(12) 0.0505(3) Uani 1 1 d . . . . .
H15A H -0.0435 0.2237 -0.0006 0.076 Uiso 1 1 calc R U . . .
H15B H -0.1251 0.2403 0.0790 0.076 Uiso 1 1 calc R U . . .
H15C H -0.0629 0.1337 0.0520 0.076 Uiso 1 1 calc R U . . .
C16 C 0.48436(11) 0.35603(9) 0.06650(9) 0.0313(2) Uani 1 1 d . . . . .
H16 H 0.4729 0.4320 0.0998 0.038 Uiso 1 1 calc R U . . .
C17 C 0.46830(14) 0.34084(12) -0.04398(10) 0.0454(3) Uani 1 1 d . . . . .
H17A H 0.4742 0.2656 -0.0795 0.068 Uiso 1 1 calc R U . . .
H17B H 0.5343 0.3918 -0.0512 0.068 Uiso 1 1 calc R U . . .
H17C H 0.3861 0.3554 -0.0721 0.068 Uiso 1 1 calc R U . . .
C18 C 0.61743(12) 0.34630(12) 0.11485(12) 0.0479(3) Uani 1 1 d . . . . .
H18A H 0.6254 0.3537 0.1850 0.072 Uiso 1 1 calc R U . . .
H18B H 0.6778 0.4042 0.1106 0.072 Uiso 1 1 calc R U . . .
H18C H 0.6343 0.2747 0.0798 0.072 Uiso 1 1 calc R U . . .
C19 C 0.24801(9) 0.70341(8) 0.30223(7) 0.02317(19) Uani 1 1 d . . . . .
C20 C 0.16029(10) 0.69120(9) 0.35733(8) 0.0269(2) Uani 1 1 d . . . . .
C21 C 0.15863(12) 0.77967(10) 0.43876(9) 0.0355(3) Uani 1 1 d . . . . .
H21 H 0.1012 0.7721 0.4771 0.043 Uiso 1 1 calc R U . . .
C22 C 0.23916(13) 0.87872(11) 0.46505(10) 0.0423(3) Uani 1 1 d . . . . .
H22 H 0.2371 0.9380 0.5213 0.051 Uiso 1 1 calc R U . . .
C23 C 0.32206(12) 0.89118(10) 0.40974(9) 0.0391(3) Uani 1 1 d . . . . .
H23 H 0.3762 0.9596 0.4278 0.047 Uiso 1 1 calc R U . . .
C24 C 0.32787(10) 0.80488(8) 0.32745(8) 0.0280(2) Uani 1 1 d . . . . .
C25 C 0.06142(11) 0.58801(10) 0.32281(9) 0.0356(3) Uani 1 1 d . . . . .
H25 H 0.0970 0.5260 0.2860 0.043 Uiso 1 1 calc R U . . .
C26 C 0.02058(14) 0.55794(13) 0.40657(12) 0.0490(3) Uani 1 1 d . . . . .
H26A H 0.0946 0.5541 0.4554 0.074 Uiso 1 1 calc R U . . .
H26B H -0.0360 0.4867 0.3787 0.074 Uiso 1 1 calc R U . . .
H26C H -0.0230 0.6137 0.4394 0.074 Uiso 1 1 calc R U . . .
C27 C -0.05372(13) 0.59965(15) 0.24967(11) 0.0570(4) Uani 1 1 d . . . . .
H27A H -0.0911 0.6596 0.2841 0.085 Uiso 1 1 calc R U . . .
H27B H -0.1153 0.5313 0.2240 0.085 Uiso 1 1 calc R U . . .
H27C H -0.0285 0.6155 0.1941 0.085 Uiso 1 1 calc R U . . .
C28 C 0.41656(11) 0.82400(9) 0.26582(9) 0.0315(2) Uani 1 1 d . . . . .
H28 H 0.4288 0.7510 0.2252 0.038 Uiso 1 1 calc R U . . .
C29 C 0.36287(13) 0.88344(10) 0.19361(10) 0.0413(3) Uani 1 1 d . . . . .
H29A H 0.2864 0.8371 0.1450 0.062 Uiso 1 1 calc R U . . .
H29B H 0.4250 0.8985 0.1585 0.062 Uiso 1 1 calc R U . . .
H29C H 0.3430 0.9525 0.2314 0.062 Uiso 1 1 calc R U . . .
C30 C 0.54537(12) 0.89017(11) 0.33018(11) 0.0430(3) Uani 1 1 d . . . . .
H30A H 0.5390 0.9671 0.3582 0.065 Uiso 1 1 calc R U . . .
H30B H 0.6051 0.8843 0.2891 0.065 Uiso 1 1 calc R U . . .
H30C H 0.5746 0.8615 0.3845 0.065 Uiso 1 1 calc R U . . .
C31 C 0.46143(10) 0.60030(8) 0.40215(8) 0.0267(2) Uani 1 1 d . . . . .
C32 C 0.64026(11) 0.72622(9) 0.48049(9) 0.0344(3) Uani 1 1 d . . . . .
C33 C 0.57383(11) 0.72770(9) 0.54805(8) 0.0322(2) Uani 1 1 d . . . . .
C34 C 0.61205(13) 0.61284(12) 0.30071(10) 0.0428(3) Uani 1 1 d . . . . .
H34A H 0.5560 0.5458 0.2537 0.064 Uiso 1 1 calc R U . . .
H34B H 0.6976 0.5987 0.3174 0.064 Uiso 1 1 calc R U . . .
H34C H 0.6110 0.6705 0.2702 0.064 Uiso 1 1 calc R U . . .
C35 C 0.36990(12) 0.62453(11) 0.54768(9) 0.0376(3) Uani 1 1 d . . . . .
H35A H 0.3038 0.5650 0.4998 0.056 Uiso 1 1 calc R U . . .
H35B H 0.3336 0.6895 0.5718 0.056 Uiso 1 1 calc R U . . .
H35C H 0.4082 0.6020 0.6041 0.056 Uiso 1 1 calc R U . . .
C36 C 0.76714(13) 0.78768(12) 0.49248(12) 0.0499(3) Uani 1 1 d . . . . .
H36A H 0.7923 0.8481 0.5561 0.075 Uiso 1 1 calc R U . . .
H36B H 0.7646 0.8169 0.4375 0.075 Uiso 1 1 calc R U . . .
H36C H 0.8278 0.7383 0.4917 0.075 Uiso 1 1 calc R U . . .
C37 C 0.60043(14) 0.79571(10) 0.65493(9) 0.0425(3) Uani 1 1 d . . . . .
H37A H 0.6816 0.8450 0.6750 0.064 Uiso 1 1 calc R U . . .
H37B H 0.6029 0.7480 0.6960 0.064 Uiso 1 1 calc R U . . .
H37C H 0.5343 0.8388 0.6642 0.064 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
C31 P1 C1 104.21(5) . . ?
C31 N1 C32 110.82(10) . . ?
C31 N1 C34 124.14(10) . . ?
C32 N1 C34 124.74(10) . . ?
C31 N2 C33 111.01(10) . . ?
C31 N2 C35 125.24(10) . . ?
C33 N2 C35 123.74(10) . . ?
C6 C1 C2 116.90(8) . . ?
C6 C1 P1 126.20(7) . . ?
C2 C1 P1 116.16(7) . . ?
C3 C2 C1 121.04(9) . . ?
C3 C2 C7 116.40(8) . . ?
C1 C2 C7 122.40(9) . . ?
C4 C3 C2 121.28(9) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 118.36(9) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 122.19(9) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 120.01(9) . . ?
C5 C6 C19 115.73(9) . . ?
C1 C6 C19 124.00(9) . . ?
C12 C7 C8 120.45(9) . . ?
C12 C7 C2 120.52(9) . . ?
C8 C7 C2 118.81(9) . . ?
C9 C8 C7 118.82(10) . . ?
C9 C8 C13 119.21(10) . . ?
C7 C8 C13 121.97(9) . . ?
C10 C9 C8 120.93(10) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.11(10) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 121.09(11) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 118.61(10) . . ?
C11 C12 C16 120.28(10) . . ?
C7 C12 C16 121.08(9) . . ?
C8 C13 C14 111.63(11) . . ?
C8 C13 C15 111.26(11) . . ?
C14 C13 C15 111.10(11) . . ?
C8 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 111.01(10) . . ?
C12 C16 C18 112.81(10) . . ?
C17 C16 C18 110.44(11) . . ?
C12 C16 H16 107.4 . . ?
C17 C16 H16 107.4 . . ?
C18 C16 H16 107.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 120.20(9) . . ?
C24 C19 C6 120.31(9) . . ?
C20 C19 C6 119.04(9) . . ?
C21 C20 C19 118.55(10) . . ?
C21 C20 C25 120.22(10) . . ?
C19 C20 C25 120.95(9) . . ?
C22 C21 C20 121.26(11) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C22 C21 120.02(11) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 121.05(11) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 118.87(10) . . ?
C23 C24 C28 119.16(10) . . ?
C19 C24 C28 121.95(9) . . ?
C20 C25 C26 114.79(11) . . ?
C20 C25 C27 109.41(11) . . ?
C26 C25 C27 109.20(11) . . ?
C20 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C30 112.69(10) . . ?
C24 C28 C29 111.99(10) . . ?
C30 C28 C29 108.11(10) . . ?
C24 C28 H28 108.0 . . ?
C30 C28 H28 108.0 . . ?
C29 C28 H28 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 N1 104.71(9) . . ?
N2 C31 P1 125.47(9) . . ?
N1 C31 P1 128.21(8) . . ?
C33 C32 N1 106.58(10) . . ?
C33 C32 C36 130.32(11) . . ?
N1 C32 C36 123.01(12) . . ?
C32 C33 N2 106.87(10) . . ?
C32 C33 C37 130.95(11) . . ?
N2 C33 C37 122.17(12) . . ?
N1 C34 H34A 109.5 . . ?
N1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 H35A 109.5 . . ?
N2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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 C31 1.8074(11) . ?
P1 C1 1.8280(10) . ?
N1 C31 1.3585(15) . ?
N1 C32 1.3958(14) . ?
N1 C34 1.4520(16) . ?
N2 C31 1.3576(14) . ?
N2 C33 1.3891(14) . ?
N2 C35 1.4523(16) . ?
C1 C6 1.4229(13) . ?
C1 C2 1.4231(13) . ?
C2 C3 1.3913(14) . ?
C2 C7 1.5035(13) . ?
C3 C4 1.3875(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.3837(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.3960(14) . ?
C5 H5 0.9500 . ?
C6 C19 1.5030(13) . ?
C7 C12 1.4066(15) . ?
C7 C8 1.4080(14) . ?
C8 C9 1.3983(15) . ?
C8 C13 1.5189(16) . ?
C9 C10 1.3772(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.3826(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.3974(15) . ?
C11 H11 0.9500 . ?
C12 C16 1.5182(15) . ?
C13 C14 1.5253(19) . ?
C13 C15 1.5312(18) . ?
C13 H13 1.0000 . ?
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 C17 1.5278(18) . ?
C16 C18 1.5295(18) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.4098(14) . ?
C19 C20 1.4148(15) . ?
C20 C21 1.3905(15) . ?
C20 C25 1.5191(15) . ?
C21 C22 1.3863(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.3754(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.3963(15) . ?
C23 H23 0.9500 . ?
C24 C28 1.5176(16) . ?
C25 C26 1.5273(18) . ?
C25 C27 1.530(2) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.5299(17) . ?
C28 C29 1.5402(17) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C33 1.3490(18) . ?
C32 C36 1.4924(18) . ?
C33 C37 1.4881(16) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
C31 P1 C1 C6 -43.18(9) . . . . ?
C31 P1 C1 C2 147.01(7) . . . . ?
C6 C1 C2 C3 4.64(14) . . . . ?
P1 C1 C2 C3 175.44(8) . . . . ?
C6 C1 C2 C7 -170.59(9) . . . . ?
P1 C1 C2 C7 0.20(12) . . . . ?
C1 C2 C3 C4 -1.19(15) . . . . ?
C7 C2 C3 C4 174.32(9) . . . . ?
C2 C3 C4 C5 -2.20(15) . . . . ?
C3 C4 C5 C6 1.98(15) . . . . ?
C4 C5 C6 C1 1.62(15) . . . . ?
C4 C5 C6 C19 -172.81(9) . . . . ?
C2 C1 C6 C5 -4.82(13) . . . . ?
P1 C1 C6 C5 -174.57(7) . . . . ?
C2 C1 C6 C19 169.12(9) . . . . ?
P1 C1 C6 C19 -0.62(14) . . . . ?
C3 C2 C7 C12 86.03(12) . . . . ?
C1 C2 C7 C12 -98.53(12) . . . . ?
C3 C2 C7 C8 -88.52(12) . . . . ?
C1 C2 C7 C8 86.93(12) . . . . ?
C12 C7 C8 C9 -0.48(15) . . . . ?
C2 C7 C8 C9 174.06(9) . . . . ?
C12 C7 C8 C13 -179.68(10) . . . . ?
C2 C7 C8 C13 -5.14(15) . . . . ?
C7 C8 C9 C10 -0.03(17) . . . . ?
C13 C8 C9 C10 179.20(11) . . . . ?
C8 C9 C10 C11 0.49(18) . . . . ?
C9 C10 C11 C12 -0.44(18) . . . . ?
C10 C11 C12 C7 -0.07(17) . . . . ?
C10 C11 C12 C16 -177.90(11) . . . . ?
C8 C7 C12 C11 0.53(15) . . . . ?
C2 C7 C12 C11 -173.92(10) . . . . ?
C8 C7 C12 C16 178.35(10) . . . . ?
C2 C7 C12 C16 3.89(15) . . . . ?
C9 C8 C13 C14 61.90(14) . . . . ?
C7 C8 C13 C14 -118.91(12) . . . . ?
C9 C8 C13 C15 -62.84(14) . . . . ?
C7 C8 C13 C15 116.35(12) . . . . ?
C11 C12 C16 C17 78.52(14) . . . . ?
C7 C12 C16 C17 -99.27(12) . . . . ?
C11 C12 C16 C18 -46.05(15) . . . . ?
C7 C12 C16 C18 136.16(11) . . . . ?
C5 C6 C19 C24 -72.69(12) . . . . ?
C1 C6 C19 C24 113.13(11) . . . . ?
C5 C6 C19 C20 99.62(11) . . . . ?
C1 C6 C19 C20 -74.56(13) . . . . ?
C24 C19 C20 C21 -2.65(15) . . . . ?
C6 C19 C20 C21 -174.98(10) . . . . ?
C24 C19 C20 C25 171.37(10) . . . . ?
C6 C19 C20 C25 -0.95(15) . . . . ?
C19 C20 C21 C22 1.14(18) . . . . ?
C25 C20 C21 C22 -172.93(12) . . . . ?
C20 C21 C22 C23 0.5(2) . . . . ?
C21 C22 C23 C24 -0.7(2) . . . . ?
C22 C23 C24 C19 -0.78(19) . . . . ?
C22 C23 C24 C28 177.19(12) . . . . ?
C20 C19 C24 C23 2.48(16) . . . . ?
C6 C19 C24 C23 174.71(10) . . . . ?
C20 C19 C24 C28 -175.43(10) . . . . ?
C6 C19 C24 C28 -3.20(15) . . . . ?
C21 C20 C25 C26 -36.09(16) . . . . ?
C19 C20 C25 C26 149.98(11) . . . . ?
C21 C20 C25 C27 87.05(14) . . . . ?
C19 C20 C25 C27 -86.88(13) . . . . ?
C23 C24 C28 C30 43.31(15) . . . . ?
C19 C24 C28 C30 -138.79(11) . . . . ?
C23 C24 C28 C29 -78.83(13) . . . . ?
C19 C24 C28 C29 99.07(12) . . . . ?
C33 N2 C31 N1 0.24(12) . . . . ?
C35 N2 C31 N1 -178.39(10) . . . . ?
C33 N2 C31 P1 166.70(8) . . . . ?
C35 N2 C31 P1 -11.93(15) . . . . ?
C32 N1 C31 N2 0.05(12) . . . . ?
C34 N1 C31 N2 174.02(11) . . . . ?
C32 N1 C31 P1 -165.91(8) . . . . ?
C34 N1 C31 P1 8.07(16) . . . . ?
C1 P1 C31 N2 128.71(9) . . . . ?
C1 P1 C31 N1 -68.03(10) . . . . ?
C31 N1 C32 C33 -0.32(13) . . . . ?
C34 N1 C32 C33 -174.25(11) . . . . ?
C31 N1 C32 C36 176.64(11) . . . . ?
C34 N1 C32 C36 2.71(19) . . . . ?
N1 C32 C33 N2 0.44(12) . . . . ?
C36 C32 C33 N2 -176.21(12) . . . . ?
N1 C32 C33 C37 -178.80(11) . . . . ?
C36 C32 C33 C37 4.5(2) . . . . ?
C31 N2 C33 C32 -0.44(12) . . . . ?
C35 N2 C33 C32 178.21(10) . . . . ?
C31 N2 C33 C37 178.89(10) . . . . ?
C35 N2 C33 C37 -2.46(16) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 400 82 ' '
