#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:14:28 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/24/1572480.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_1572480
loop_
_publ_author_name
'Yoon, Joseph S.'
'Abdellaoui, Mehdi'
'Gembicky, Milan'
'Bertrand, Guy'
_publ_section_title
;
 A carbene-stabilized diphosphorus: a triple-bonded diphosphorus (P[triple
 bond, length as m-dash]P) and a bis(phosphinidene) (P-P) transfer agent.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              15713
_journal_page_last               15716
_journal_paper_doi               10.1039/d4sc05091f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C30 H50 N2'
_chemical_formula_sum            'C30 H50 N2'
_chemical_formula_weight         438.72
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-03
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-03 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.3031(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5119(4)
_cell_length_b                   15.7592(6)
_cell_length_c                   16.7454(6)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      70.55
_cell_measurement_theta_min      3.88
_cell_volume                     2729.30(18)
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2019)'
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker Platinum135 CCD'
_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 0.999
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Rigaku MicroMax-007HF'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34037
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         3.881
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.6617
_exptl_absorpt_correction_T_min  0.5979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0858 before and 0.0522 after correction.
The Ratio of minimum to maximum transmission is 0.9036.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_description       irregular
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0380
_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)+(0.0505P)²+0.9547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0988
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4729
_reflns_number_total             4985
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05091f2.cif
_cod_data_source_block           dimer_aminocarbene_caac
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1572478--1572481.cif.
;
_cod_database_code               1572480
_shelx_shelxl_version_number     2019/1
_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   0.965
_shelx_estimated_absorpt_t_min   0.940
_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:
 C18(H18), C21(H21), C25(H25), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C24(H24)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_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
N1 N 0.57107(8) 0.74580(5) 0.28127(5) 0.01450(18) Uani 1 1 d . . . . .
N2 N 0.32065(8) 0.77389(5) 0.34921(5) 0.01753(19) Uani 1 1 d . . . . .
C1 C 0.51400(9) 0.69111(6) 0.33057(6) 0.0143(2) Uani 1 1 d . . . . .
C2 C 0.58606(9) 0.60561(6) 0.33865(6) 0.0150(2) Uani 1 1 d . . . . .
C3 C 0.69916(9) 0.62203(6) 0.29309(6) 0.0162(2) Uani 1 1 d . . . . .
H3A H 0.779345 0.634835 0.332046 0.019 Uiso 1 1 calc R U . . .
H3B H 0.714556 0.571507 0.260990 0.019 Uiso 1 1 calc R U . . .
C4 C 0.65972(9) 0.69839(6) 0.23679(6) 0.0160(2) Uani 1 1 d . . . . .
C5 C 0.77576(10) 0.75180(7) 0.22478(7) 0.0212(2) Uani 1 1 d . . . . .
H5A H 0.745558 0.803613 0.194944 0.032 Uiso 1 1 calc R U . . .
H5B H 0.829828 0.719182 0.193875 0.032 Uiso 1 1 calc R U . . .
H5C H 0.826480 0.766939 0.277815 0.032 Uiso 1 1 calc R U . . .
C6 C 0.58768(11) 0.66876(7) 0.15319(6) 0.0209(2) Uani 1 1 d . . . . .
H6A H 0.504866 0.643239 0.159132 0.031 Uiso 1 1 calc R U . . .
H6B H 0.640292 0.626657 0.130820 0.031 Uiso 1 1 calc R U . . .
H6C H 0.572042 0.717512 0.116414 0.031 Uiso 1 1 calc R U . . .
C7 C 0.49660(10) 0.53277(6) 0.30016(6) 0.0186(2) Uani 1 1 d . . . . .
H7A H 0.418749 0.531155 0.325782 0.022 Uiso 1 1 calc R U . . .
H7B H 0.468007 0.544649 0.241642 0.022 Uiso 1 1 calc R U . . .
C8 C 0.56291(11) 0.44574(7) 0.30989(7) 0.0220(2) Uani 1 1 d . . . . .
H8A H 0.500230 0.401335 0.287026 0.026 Uiso 1 1 calc R U . . .
H8B H 0.635160 0.444925 0.279236 0.026 Uiso 1 1 calc R U . . .
C9 C 0.61470(12) 0.42627(7) 0.39915(7) 0.0262(3) Uani 1 1 d . . . . .
H9A H 0.541482 0.420463 0.428623 0.031 Uiso 1 1 calc R U . . .
H9B H 0.662238 0.371756 0.403526 0.031 Uiso 1 1 calc R U . . .
C10 C 0.70465(11) 0.49669(7) 0.43786(7) 0.0250(2) Uani 1 1 d . . . . .
H10A H 0.782036 0.498833 0.411804 0.030 Uiso 1 1 calc R U . . .
H10B H 0.733625 0.484254 0.496229 0.030 Uiso 1 1 calc R U . . .
C11 C 0.63603(10) 0.58279(6) 0.42842(6) 0.0196(2) Uani 1 1 d . . . . .
H11A H 0.696788 0.627319 0.453421 0.023 Uiso 1 1 calc R U . . .
H11B H 0.562265 0.581579 0.457800 0.023 Uiso 1 1 calc R U . . .
C12 C 0.57546(9) 0.83636(6) 0.29253(6) 0.0149(2) Uani 1 1 d . . . . .
C13 C 0.65596(9) 0.87170(6) 0.36126(6) 0.0170(2) Uani 1 1 d . . . . .
C14 C 0.65407(10) 0.95960(7) 0.37291(6) 0.0203(2) Uani 1 1 d . . . . .
H14 H 0.705704 0.983651 0.419806 0.024 Uiso 1 1 calc R U . . .
C15 C 0.57856(10) 1.01214(7) 0.31754(7) 0.0220(2) Uani 1 1 d . . . . .
H15 H 0.577848 1.071618 0.326660 0.026 Uiso 1 1 calc R U . . .
C16 C 0.50409(10) 0.97756(7) 0.24882(6) 0.0211(2) Uani 1 1 d . . . . .
H16 H 0.454507 1.014036 0.210053 0.025 Uiso 1 1 calc R U . . .
C17 C 0.50032(9) 0.89000(6) 0.23525(6) 0.0167(2) Uani 1 1 d . . . . .
C18 C 0.74600(10) 0.81928(7) 0.42384(6) 0.0211(2) Uani 1 1 d . . . . .
H18 H 0.746857 0.760023 0.402588 0.025 Uiso 1 1 calc R U . . .
C19 C 0.69950(12) 0.81549(7) 0.50561(7) 0.0273(3) Uani 1 1 d . . . . .
H19A H 0.691256 0.873243 0.525790 0.041 Uiso 1 1 calc R U . . .
H19B H 0.762239 0.783773 0.544783 0.041 Uiso 1 1 calc R U . . .
H19C H 0.615320 0.787050 0.498457 0.041 Uiso 1 1 calc R U . . .
C20 C 0.88532(11) 0.85340(8) 0.43631(7) 0.0300(3) Uani 1 1 d . . . . .
H20A H 0.912375 0.859300 0.383538 0.045 Uiso 1 1 calc R U . . .
H20B H 0.943235 0.813753 0.470265 0.045 Uiso 1 1 calc R U . . .
H20C H 0.889087 0.908875 0.463080 0.045 Uiso 1 1 calc R U . . .
C21 C 0.41427(10) 0.85654(7) 0.15912(6) 0.0183(2) Uani 1 1 d . . . . .
H21 H 0.411700 0.793262 0.162994 0.022 Uiso 1 1 calc R U . . .
C22 C 0.46958(11) 0.87986(7) 0.08286(6) 0.0231(2) Uani 1 1 d . . . . .
H22A H 0.467153 0.941595 0.075682 0.035 Uiso 1 1 calc R U . . .
H22B H 0.417619 0.852826 0.035216 0.035 Uiso 1 1 calc R U . . .
H22C H 0.559165 0.860018 0.089119 0.035 Uiso 1 1 calc R U . . .
C23 C 0.27528(10) 0.88988(7) 0.15118(7) 0.0233(2) Uani 1 1 d . . . . .
H23A H 0.242102 0.877015 0.200924 0.035 Uiso 1 1 calc R U . . .
H23B H 0.220462 0.862478 0.104860 0.035 Uiso 1 1 calc R U . . .
H23C H 0.274593 0.951420 0.142706 0.035 Uiso 1 1 calc R U . . .
C24 C 0.40913(10) 0.70412(6) 0.36444(6) 0.0172(2) Uani 1 1 d . . . . .
H24 H 0.391799 0.662834 0.402420 0.021 Uiso 1 1 calc R U . . .
C25 C 0.18613(10) 0.74395(7) 0.32155(7) 0.0225(2) Uani 1 1 d . . . . .
H25 H 0.130589 0.795550 0.309751 0.027 Uiso 1 1 calc R U . . .
C26 C 0.17804(12) 0.69560(8) 0.24165(7) 0.0310(3) Uani 1 1 d . . . . .
H26A H 0.220557 0.728585 0.204335 0.047 Uiso 1 1 calc R U . . .
H26B H 0.087105 0.686641 0.217306 0.047 Uiso 1 1 calc R U . . .
H26C H 0.221256 0.640578 0.252094 0.047 Uiso 1 1 calc R U . . .
C27 C 0.12644(12) 0.68921(8) 0.38128(8) 0.0315(3) Uani 1 1 d . . . . .
H27A H 0.177814 0.637455 0.393844 0.047 Uiso 1 1 calc R U . . .
H27B H 0.037652 0.673997 0.356737 0.047 Uiso 1 1 calc R U . . .
H27C H 0.125815 0.721276 0.431355 0.047 Uiso 1 1 calc R U . . .
C28 C 0.34203(10) 0.84121(6) 0.41220(6) 0.0207(2) Uani 1 1 d . . . . .
H28 H 0.432603 0.861483 0.413840 0.025 Uiso 1 1 calc R U . . .
C29 C 0.33520(14) 0.81360(8) 0.49932(7) 0.0324(3) Uani 1 1 d . . . . .
H29A H 0.244582 0.806250 0.504782 0.049 Uiso 1 1 calc R U . . .
H29B H 0.375250 0.857155 0.537484 0.049 Uiso 1 1 calc R U . . .
H29C H 0.381427 0.759797 0.511274 0.049 Uiso 1 1 calc R U . . .
C30 C 0.25578(12) 0.91850(7) 0.38845(8) 0.0301(3) Uani 1 1 d . . . . .
H30A H 0.260346 0.935126 0.332644 0.045 Uiso 1 1 calc R U . . .
H30B H 0.285419 0.965627 0.425290 0.045 Uiso 1 1 calc R U . . .
H30C H 0.166271 0.904314 0.392200 0.045 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 N1 C4 110.94(8) . . ?
C1 N1 C12 122.69(8) . . ?
C12 N1 C4 123.60(8) . . ?
C24 N2 C25 111.31(8) . . ?
C24 N2 C28 114.26(8) . . ?
C25 N2 C28 117.62(8) . . ?
N1 C1 C2 109.54(8) . . ?
C24 C1 N1 128.73(9) . . ?
C24 C1 C2 121.65(9) . . ?
C1 C2 C3 102.71(7) . . ?
C1 C2 C7 111.05(8) . . ?
C1 C2 C11 111.47(8) . . ?
C3 C2 C7 112.46(8) . . ?
C11 C2 C3 111.23(8) . . ?
C11 C2 C7 107.94(8) . . ?
C2 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
C4 C3 C2 106.66(8) . . ?
C4 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
N1 C4 C3 102.09(7) . . ?
N1 C4 C5 112.02(8) . . ?
N1 C4 C6 110.85(8) . . ?
C3 C4 C6 110.76(8) . . ?
C5 C4 C3 112.22(8) . . ?
C5 C4 C6 108.81(8) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.0 . . ?
C2 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 C2 112.82(8) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 C7 111.05(9) . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 C8 110.79(9) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 C11 110.85(9) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C2 C11 H11A 109.2 . . ?
C2 C11 H11B 109.2 . . ?
C10 C11 C2 112.27(8) . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 N1 119.83(9) . . ?
C17 C12 N1 120.30(9) . . ?
C17 C12 C13 119.88(9) . . ?
C12 C13 C18 123.61(9) . . ?
C14 C13 C12 118.79(9) . . ?
C14 C13 C18 117.61(9) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.33(10) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.59(10) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.31(10) . . ?
C17 C16 H16 119.3 . . ?
C12 C17 C21 122.67(9) . . ?
C16 C17 C12 119.02(9) . . ?
C16 C17 C21 118.30(9) . . ?
C13 C18 H18 107.8 . . ?
C13 C18 C19 112.13(9) . . ?
C13 C18 C20 111.28(9) . . ?
C19 C18 H18 107.8 . . ?
C19 C18 C20 109.85(9) . . ?
C20 C18 H18 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21 108.1 . . ?
C17 C21 C22 110.90(8) . . ?
C17 C21 C23 111.61(8) . . ?
C22 C21 H21 108.1 . . ?
C23 C21 H21 108.1 . . ?
C23 C21 C22 109.95(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24 116.6 . . ?
C1 C24 N2 126.71(9) . . ?
C1 C24 H24 116.6 . . ?
N2 C25 H25 107.0 . . ?
N2 C25 C26 109.41(9) . . ?
N2 C25 C27 116.90(9) . . ?
C26 C25 H25 107.0 . . ?
C26 C25 C27 108.94(9) . . ?
C27 C25 H25 107.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 H28 105.7 . . ?
N2 C28 C29 116.45(9) . . ?
N2 C28 C30 112.18(9) . . ?
C29 C28 H28 105.7 . . ?
C30 C28 H28 105.7 . . ?
C30 C28 C29 110.28(9) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
N1 C1 1.4006(12) . ?
N1 C4 1.4932(12) . ?
N1 C12 1.4392(12) . ?
N2 C24 1.4332(13) . ?
N2 C25 1.4840(13) . ?
N2 C28 1.4845(13) . ?
C1 C2 1.5397(13) . ?
C1 C24 1.3426(14) . ?
C2 C3 1.5450(13) . ?
C2 C7 1.5494(13) . ?
C2 C11 1.5435(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5392(13) . ?
C4 C5 1.5247(14) . ?
C4 C6 1.5402(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5340(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.5275(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5254(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.5314(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.4151(14) . ?
C12 C17 1.4097(14) . ?
C13 C14 1.3994(14) . ?
C13 C18 1.5236(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.3828(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.3826(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.3980(15) . ?
C17 C21 1.5196(14) . ?
C18 H18 1.0000 . ?
C18 C19 1.5352(15) . ?
C18 C20 1.5389(16) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.5394(14) . ?
C21 C23 1.5358(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C25 H25 1.0000 . ?
C25 C26 1.5288(16) . ?
C25 C27 1.5371(16) . ?
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 H28 1.0000 . ?
C28 C29 1.5364(15) . ?
C28 C30 1.5279(15) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
N1 C1 C2 C3 4.63(10) . . . . ?
N1 C1 C2 C7 -115.79(9) . . . . ?
N1 C1 C2 C11 123.81(9) . . . . ?
N1 C1 C24 N2 8.72(17) . . . . ?
N1 C12 C13 C14 -177.04(9) . . . . ?
N1 C12 C13 C18 3.24(14) . . . . ?
N1 C12 C17 C16 178.42(9) . . . . ?
N1 C12 C17 C21 -1.24(14) . . . . ?
C1 N1 C4 C3 -26.09(10) . . . . ?
C1 N1 C4 C5 -146.34(8) . . . . ?
C1 N1 C4 C6 91.91(9) . . . . ?
C1 N1 C12 C13 70.07(12) . . . . ?
C1 N1 C12 C17 -110.17(11) . . . . ?
C1 C2 C3 C4 -20.49(9) . . . . ?
C1 C2 C7 C8 -177.68(8) . . . . ?
C1 C2 C11 C10 178.36(8) . . . . ?
C2 C1 C24 N2 -167.66(9) . . . . ?
C2 C3 C4 N1 28.07(9) . . . . ?
C2 C3 C4 C5 148.19(8) . . . . ?
C2 C3 C4 C6 -89.99(9) . . . . ?
C2 C7 C8 C9 55.99(11) . . . . ?
C3 C2 C7 C8 67.86(11) . . . . ?
C3 C2 C11 C10 -67.67(11) . . . . ?
C4 N1 C1 C2 13.83(10) . . . . ?
C4 N1 C1 C24 -162.90(10) . . . . ?
C4 N1 C12 C13 -89.34(11) . . . . ?
C4 N1 C12 C17 90.42(11) . . . . ?
C7 C2 C3 C4 98.96(9) . . . . ?
C7 C2 C11 C10 56.14(11) . . . . ?
C7 C8 C9 C10 -55.23(12) . . . . ?
C8 C9 C10 C11 56.35(12) . . . . ?
C9 C10 C11 C2 -58.16(12) . . . . ?
C11 C2 C3 C4 -139.83(8) . . . . ?
C11 C2 C7 C8 -55.21(11) . . . . ?
C12 N1 C1 C2 -147.89(9) . . . . ?
C12 N1 C1 C24 35.39(15) . . . . ?
C12 N1 C4 C3 135.44(9) . . . . ?
C12 N1 C4 C5 15.18(13) . . . . ?
C12 N1 C4 C6 -106.56(10) . . . . ?
C12 C13 C14 C15 -2.02(15) . . . . ?
C12 C13 C18 C19 -109.86(11) . . . . ?
C12 C13 C18 C20 126.64(10) . . . . ?
C12 C17 C21 C22 -109.79(11) . . . . ?
C12 C17 C21 C23 127.26(10) . . . . ?
C13 C12 C17 C16 -1.81(14) . . . . ?
C13 C12 C17 C21 178.52(9) . . . . ?
C13 C14 C15 C16 -0.57(16) . . . . ?
C14 C13 C18 C19 70.42(12) . . . . ?
C14 C13 C18 C20 -53.08(13) . . . . ?
C14 C15 C16 C17 2.02(16) . . . . ?
C15 C16 C17 C12 -0.82(15) . . . . ?
C15 C16 C17 C21 178.86(9) . . . . ?
C16 C17 C21 C22 70.54(12) . . . . ?
C16 C17 C21 C23 -52.41(12) . . . . ?
C17 C12 C13 C14 3.19(14) . . . . ?
C17 C12 C13 C18 -176.52(9) . . . . ?
C18 C13 C14 C15 177.71(10) . . . . ?
C24 N2 C25 C26 -61.84(11) . . . . ?
C24 N2 C25 C27 62.53(12) . . . . ?
C24 N2 C28 C29 -58.20(12) . . . . ?
C24 N2 C28 C30 173.43(9) . . . . ?
C24 C1 C2 C3 -178.37(9) . . . . ?
C24 C1 C2 C7 61.21(12) . . . . ?
C24 C1 C2 C11 -59.19(12) . . . . ?
C25 N2 C24 C1 123.37(11) . . . . ?
C25 N2 C28 C29 75.11(12) . . . . ?
C25 N2 C28 C30 -53.27(12) . . . . ?
C28 N2 C24 C1 -100.43(12) . . . . ?
C28 N2 C25 C26 163.57(9) . . . . ?
C28 N2 C25 C27 -72.06(12) . . . . ?
