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#$Date: 2023-03-23 12:12:09 +0200 (Thu, 23 Mar 2023) $
#$Revision: 282018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/69/8106967.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_8106967
loop_
_publ_author_name
'Naicker, Dunesha'
'Pansuriya, Pramod B.'
'Friedrich, Holger B.'
_publ_section_title
;
 Crystal structure of N,N-bis(diphenylphosphanyl)cyclohexylamine,
 C30H31NP2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              653
_journal_page_last               656
_journal_paper_doi               10.1515/ncrs-2015-0231
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C30 H31 N P2'
_chemical_formula_weight         467.50
_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
_cell_angle_alpha                90
_cell_angle_beta                 107.225(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8251(19)
_cell_length_b                   10.3667(12)
_cell_length_c                   15.900(2)
_cell_measurement_reflns_used    69554
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      1.60
_cell_volume                     2491.5(5)
_computing_cell_refinement
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_collection
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II Diffractometer'
_diffrn_measurement_method       '0.5° φ scans and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            69554
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.389
_diffrn_reflns_theta_min         1.595
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Brucker, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.320
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.929
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0390
_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)+(0.0344P)²+0.9945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4913
_reflns_number_total             6249
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2015-0231_suppl.cif
_cod_data_source_block           pnpcyclo
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8106967
_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   0.935
_shelx_estimated_absorpt_t_max   0.941
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
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
P1 P 0.25311(2) 0.27024(4) -0.15952(2) 0.02217(9) Uani 1 1 d . . . . .
P2 P 0.24260(2) 0.33002(4) 0.02011(2) 0.02045(9) Uani 1 1 d . . . . .
N1 N 0.19833(8) 0.34013(11) -0.09196(8) 0.0206(2) Uani 1 1 d . . . . .
C1 C 0.35635(10) 0.36090(14) -0.13673(9) 0.0234(3) Uani 1 1 d . . . . .
C2 C 0.36406(10) 0.48882(15) -0.10942(11) 0.0289(3) Uani 1 1 d . . . . .
H2 H 0.3170 0.5285 -0.0932 0.035 Uiso 1 1 calc R U . . .
C3 C 0.43980(11) 0.55940(17) -0.10556(12) 0.0365(4) Uani 1 1 d . . . . .
H3 H 0.4440 0.6468 -0.0869 0.044 Uiso 1 1 calc R U . . .
C4 C 0.50880(11) 0.50372(18) -0.12861(12) 0.0364(4) Uani 1 1 d . . . . .
H4 H 0.5607 0.5521 -0.1252 0.044 Uiso 1 1 calc R U . . .
C5 C 0.50209(11) 0.37705(18) -0.15668(12) 0.0384(4) Uani 1 1 d . . . . .
H5 H 0.5493 0.3382 -0.1730 0.046 Uiso 1 1 calc R U . . .
C6 C 0.42652(11) 0.30673(17) -0.16106(12) 0.0336(4) Uani 1 1 d . . . . .
H6 H 0.4223 0.2199 -0.1810 0.040 Uiso 1 1 calc R U . . .
C7 C 0.29205(10) 0.11333(15) -0.10958(10) 0.0252(3) Uani 1 1 d . . . . .
C8 C 0.24135(12) 0.00628(16) -0.14739(11) 0.0321(4) Uani 1 1 d . . . . .
H8 H 0.1902 0.0179 -0.1964 0.039 Uiso 1 1 calc R U . . .
C9 C 0.26464(14) -0.11676(17) -0.11433(12) 0.0404(4) Uani 1 1 d . . . . .
H9 H 0.2296 -0.1887 -0.1406 0.049 Uiso 1 1 calc R U . . .
C10 C 0.33862(13) -0.13446(17) -0.04339(12) 0.0405(4) Uani 1 1 d . . . . .
H10 H 0.3543 -0.2186 -0.0205 0.049 Uiso 1 1 calc R U . . .
C11 C 0.39000(12) -0.03012(17) -0.00550(12) 0.0375(4) Uani 1 1 d . . . . .
H11 H 0.4413 -0.0428 0.0432 0.045 Uiso 1 1 calc R U . . .
C12 C 0.36711(11) 0.09349(16) -0.03817(11) 0.0300(3) Uani 1 1 d . . . . .
H12 H 0.4028 0.1648 -0.0117 0.036 Uiso 1 1 calc R U . . .
C13 C 0.15777(9) 0.24342(14) 0.05630(9) 0.0217(3) Uani 1 1 d . . . . .
C14 C 0.16179(10) 0.10848(14) 0.05834(9) 0.0258(3) Uani 1 1 d . . . . .
H14 H 0.2077 0.0657 0.0421 0.031 Uiso 1 1 calc R U . . .
C15 C 0.09970(11) 0.03661(15) 0.08383(10) 0.0291(3) Uani 1 1 d . . . . .
H15 H 0.1027 -0.0549 0.0839 0.035 Uiso 1 1 calc R U . . .
C16 C 0.03341(11) 0.09730(16) 0.10917(10) 0.0302(3) Uani 1 1 d . . . . .
H16 H -0.0086 0.0478 0.1273 0.036 Uiso 1 1 calc R U . . .
C17 C 0.02855(10) 0.23042(16) 0.10803(11) 0.0302(3) Uani 1 1 d . . . . .
H17 H -0.0170 0.2724 0.1254 0.036 Uiso 1 1 calc R U . . .
C18 C 0.09000(10) 0.30297(15) 0.08161(10) 0.0263(3) Uani 1 1 d . . . . .
H18 H 0.0858 0.3944 0.0808 0.032 Uiso 1 1 calc R U . . .
C19 C 0.23179(9) 0.49151(14) 0.06269(9) 0.0213(3) Uani 1 1 d . . . . .
C20 C 0.26633(10) 0.50792(16) 0.15393(10) 0.0268(3) Uani 1 1 d . . . . .
H20 H 0.2870 0.4348 0.1902 0.032 Uiso 1 1 calc R U . . .
C21 C 0.27096(10) 0.62842(16) 0.19237(10) 0.0301(4) Uani 1 1 d . . . . .
H21 H 0.2949 0.6375 0.2544 0.036 Uiso 1 1 calc R U . . .
C22 C 0.24078(10) 0.73571(16) 0.14054(11) 0.0301(3) Uani 1 1 d . . . . .
H22 H 0.2448 0.8188 0.1666 0.036 Uiso 1 1 calc R U . . .
C23 C 0.20472(11) 0.72139(15) 0.05066(11) 0.0307(3) Uani 1 1 d . . . . .
H23 H 0.1824 0.7946 0.0151 0.037 Uiso 1 1 calc R U . . .
C24 C 0.20092(10) 0.60052(15) 0.01199(10) 0.0266(3) Uani 1 1 d . . . . .
H24 H 0.1769 0.5922 -0.0500 0.032 Uiso 1 1 calc R U . . .
C25 C 0.10196(9) 0.36463(14) -0.13511(9) 0.0209(3) Uani 1 1 d . . . . .
H25 H 0.0776 0.4051 -0.0901 0.025 Uiso 1 1 calc R U . . .
C26 C 0.08620(10) 0.45907(15) -0.21243(10) 0.0252(3) Uani 1 1 d . . . . .
H26A H 0.1173 0.5412 -0.1917 0.030 Uiso 1 1 calc R U . . .
H26B H 0.1105 0.4224 -0.2579 0.030 Uiso 1 1 calc R U . . .
C27 C -0.01297(10) 0.48507(16) -0.25257(11) 0.0310(4) Uani 1 1 d . . . . .
H27A H -0.0362 0.5274 -0.2082 0.037 Uiso 1 1 calc R U . . .
H27B H -0.0220 0.5445 -0.3032 0.037 Uiso 1 1 calc R U . . .
C28 C -0.06356(11) 0.36054(17) -0.28315(11) 0.0352(4) Uani 1 1 d . . . . .
H28A H -0.0439 0.3216 -0.3310 0.042 Uiso 1 1 calc R U . . .
H28B H -0.1276 0.3794 -0.3066 0.042 Uiso 1 1 calc R U . . .
C29 C -0.04762(10) 0.26594(17) -0.20664(11) 0.0347(4) Uani 1 1 d . . . . .
H29A H -0.0726 0.3017 -0.1614 0.042 Uiso 1 1 calc R U . . .
H29B H -0.0784 0.1838 -0.2280 0.042 Uiso 1 1 calc R U . . .
C30 C 0.05078(10) 0.23986(15) -0.16541(10) 0.0261(3) Uani 1 1 d . . . . .
H30A H 0.0746 0.1963 -0.2090 0.031 Uiso 1 1 calc R U . . .
H30B H 0.0591 0.1814 -0.1144 0.031 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'
N N 0.0061 0.0033 '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'
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
N1 P1 C1 104.19(6) . .
N1 P1 C7 105.60(6) . .
C1 P1 C7 101.79(7) . .
N1 P2 C19 105.91(6) . .
N1 P2 C13 104.07(6) . .
C19 P2 C13 99.98(7) . .
C25 N1 P2 122.28(9) . .
C25 N1 P1 114.65(9) . .
P2 N1 P1 119.68(7) . .
C2 C1 C6 117.82(14) . .
C2 C1 P1 122.95(11) . .
C6 C1 P1 118.42(12) . .
C1 C2 C3 120.72(15) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C4 C3 C2 120.59(17) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 119.57(16) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C4 C5 C6 119.97(16) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C1 121.32(16) . .
C5 C6 H6 119.3 . .
C1 C6 H6 119.3 . .
C12 C7 C8 118.40(15) . .
C12 C7 P1 125.40(12) . .
C8 C7 P1 116.20(12) . .
C9 C8 C7 120.87(16) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C10 C9 C8 119.94(17) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C11 120.11(16) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C10 C11 C12 120.32(17) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C11 C12 C7 120.35(16) . .
C11 C12 H12 119.8 . .
C7 C12 H12 119.8 . .
C18 C13 C14 117.95(14) . .
C18 C13 P2 124.56(11) . .
C14 C13 P2 117.48(11) . .
C15 C14 C13 120.83(15) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C16 C15 C14 120.38(15) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C17 119.67(15) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C16 C17 C18 120.23(15) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C17 C18 C13 120.93(14) . .
C17 C18 H18 119.5 . .
C13 C18 H18 119.5 . .
C24 C19 C20 117.65(14) . .
C24 C19 P2 125.71(11) . .
C20 C19 P2 116.29(11) . .
C21 C20 C19 121.38(15) . .
C21 C20 H20 119.3 . .
C19 C20 H20 119.3 . .
C22 C21 C20 119.97(14) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C23 C22 C21 119.62(15) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C22 C23 C24 120.37(15) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C23 C24 C19 120.99(14) . .
C23 C24 H24 119.5 . .
C19 C24 H24 119.5 . .
N1 C25 C30 111.98(12) . .
N1 C25 C26 112.18(11) . .
C30 C25 C26 110.05(12) . .
N1 C25 H25 107.5 . .
C30 C25 H25 107.5 . .
C26 C25 H25 107.5 . .
C27 C26 C25 110.46(12) . .
C27 C26 H26A 109.6 . .
C25 C26 H26A 109.6 . .
C27 C26 H26B 109.6 . .
C25 C26 H26B 109.6 . .
H26A C26 H26B 108.1 . .
C28 C27 C26 111.16(13) . .
C28 C27 H27A 109.4 . .
C26 C27 H27A 109.4 . .
C28 C27 H27B 109.4 . .
C26 C27 H27B 109.4 . .
H27A C27 H27B 108.0 . .
C27 C28 C29 110.11(13) . .
C27 C28 H28A 109.6 . .
C29 C28 H28A 109.6 . .
C27 C28 H28B 109.6 . .
C29 C28 H28B 109.6 . .
H28A C28 H28B 108.2 . .
C30 C29 C28 111.34(13) . .
C30 C29 H29A 109.4 . .
C28 C29 H29A 109.4 . .
C30 C29 H29B 109.4 . .
C28 C29 H29B 109.4 . .
H29A C29 H29B 108.0 . .
C29 C30 C25 111.38(13) . .
C29 C30 H30A 109.4 . .
C25 C30 H30A 109.4 . .
C29 C30 H30B 109.4 . .
C25 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 N1 1.7268(12) .
P1 C1 1.8257(15) .
P1 C7 1.8348(16) .
P2 N1 1.7140(12) .
P2 C19 1.8327(15) .
P2 C13 1.8431(15) .
N1 C25 1.4971(17) .
C1 C2 1.390(2) .
C1 C6 1.397(2) .
C2 C3 1.390(2) .
C2 H2 0.9500 .
C3 C4 1.377(2) .
C3 H3 0.9500 .
C4 C5 1.381(3) .
C4 H4 0.9500 .
C5 C6 1.385(2) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.394(2) .
C7 C8 1.397(2) .
C8 C9 1.387(2) .
C8 H8 0.9500 .
C9 C10 1.376(3) .
C9 H9 0.9500 .
C10 C11 1.380(3) .
C10 H10 0.9500 .
C11 C12 1.390(2) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.396(2) .
C13 C14 1.400(2) .
C14 C15 1.386(2) .
C14 H14 0.9500 .
C15 C16 1.382(2) .
C15 H15 0.9500 .
C16 C17 1.382(2) .
C16 H16 0.9500 .
C17 C18 1.389(2) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.390(2) .
C19 C20 1.401(2) .
C20 C21 1.383(2) .
C20 H20 0.9500 .
C21 C22 1.382(2) .
C21 H21 0.9500 .
C22 C23 1.381(2) .
C22 H22 0.9500 .
C23 C24 1.389(2) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.526(2) .
C25 C26 1.533(2) .
C25 H25 1.0000 .
C26 C27 1.533(2) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.521(2) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.524(2) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.524(2) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C(26) H(26B) P(1) . 0.99 2.82 3.1938(17) 103
C(30) H(30A) P(1) . 0.99 2.81 3.1910(17) 104
C(8) H(8) Cg(1) 2_544 0.95 2.97 3.8309(19) 152
C(21) H(21) Cg(3) 2_555 0.95 2.68 3.5997(17) 164
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
C19 P2 N1 C25 -66.37(12) . . . .
C13 P2 N1 C25 38.54(12) . . . .
C19 P2 N1 P1 135.54(8) . . . .
C13 P2 N1 P1 -119.56(8) . . . .
C1 P1 N1 C25 135.80(10) . . . .
C7 P1 N1 C25 -117.38(10) . . . .
C1 P1 N1 P2 -64.51(9) . . . .
C7 P1 N1 P2 42.31(9) . . . .
N1 P1 C1 C2 -28.58(14) . . . .
C7 P1 C1 C2 -138.22(13) . . . .
N1 P1 C1 C6 161.95(12) . . . .
C7 P1 C1 C6 52.31(14) . . . .
C6 C1 C2 C3 -0.8(2) . . . .
P1 C1 C2 C3 -170.32(13) . . . .
C1 C2 C3 C4 -0.1(3) . . . .
C2 C3 C4 C5 0.7(3) . . . .
C3 C4 C5 C6 -0.3(3) . . . .
C4 C5 C6 C1 -0.6(3) . . . .
C2 C1 C6 C5 1.2(2) . . . .
P1 C1 C6 C5 171.18(14) . . . .
N1 P1 C7 C12 -79.96(14) . . . .
C1 P1 C7 C12 28.60(15) . . . .
N1 P1 C7 C8 100.14(12) . . . .
C1 P1 C7 C8 -151.30(12) . . . .
C12 C7 C8 C9 0.5(2) . . . .
P1 C7 C8 C9 -179.59(13) . . . .
C7 C8 C9 C10 -0.1(3) . . . .
C8 C9 C10 C11 -0.4(3) . . . .
C9 C10 C11 C12 0.5(3) . . . .
C10 C11 C12 C7 0.0(3) . . . .
C8 C7 C12 C11 -0.5(2) . . . .
P1 C7 C12 C11 179.64(12) . . . .
N1 P2 C13 C18 -91.60(13) . . . .
C19 P2 C13 C18 17.73(14) . . . .
N1 P2 C13 C14 88.32(12) . . . .
C19 P2 C13 C14 -162.35(11) . . . .
C18 C13 C14 C15 0.7(2) . . . .
P2 C13 C14 C15 -179.24(11) . . . .
C13 C14 C15 C16 -1.1(2) . . . .
C14 C15 C16 C17 0.8(2) . . . .
C15 C16 C17 C18 -0.1(2) . . . .
C16 C17 C18 C13 -0.3(2) . . . .
C14 C13 C18 C17 0.0(2) . . . .
P2 C13 C18 C17 179.95(12) . . . .
N1 P2 C19 C24 -5.14(15) . . . .
C13 P2 C19 C24 -113.00(13) . . . .
N1 P2 C19 C20 -178.17(11) . . . .
C13 P2 C19 C20 73.96(12) . . . .
C24 C19 C20 C21 -1.0(2) . . . .
P2 C19 C20 C21 172.64(12) . . . .
C19 C20 C21 C22 0.3(2) . . . .
C20 C21 C22 C23 1.1(2) . . . .
C21 C22 C23 C24 -1.8(2) . . . .
C22 C23 C24 C19 1.1(2) . . . .
C20 C19 C24 C23 0.3(2) . . . .
P2 C19 C24 C23 -172.64(12) . . . .
P2 N1 C25 C30 -96.73(13) . . . .
P1 N1 C25 C30 62.38(14) . . . .
P2 N1 C25 C26 138.95(11) . . . .
P1 N1 C25 C26 -61.94(14) . . . .
N1 C25 C26 C27 -178.01(12) . . . .
C30 C25 C26 C27 56.61(16) . . . .
C25 C26 C27 C28 -57.73(18) . . . .
C26 C27 C28 C29 57.03(19) . . . .
C27 C28 C29 C30 -56.24(19) . . . .
C28 C29 C30 C25 56.48(18) . . . .
N1 C25 C30 C29 178.25(12) . . . .
C26 C25 C30 C29 -56.25(17) . . . .
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{f5a6b87c-04da-41ff-98e2-fb960b8dec7e} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{f5a6b87c-04da-41ff-98e2-fb960b8dec7e} '_publcif_info_datablock.publ_exptl'
{f5a6b87c-04da-41ff-98e2-fb960b8dec7e} '_geom_hbond_atom_site_label_D'
loop_
_publcif_info_cif.paper_type
EE
