#------------------------------------------------------------------------------
#$Date: 2024-05-05 03:38:59 +0200 (Sun 05 de May de 2024) $
#$Revision: 291567 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/12/1571203.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_1571203
loop_
_publ_author_name
'Mdluli, Velabo'
'Lehnherr, Dan'
'Lam, Yu-Hong'
'Chaudhry, Mohammad T.'
'Newman, Justin A.'
'DaSilva, Jimmy O.'
'Regalado, Erik L.'
_publ_section_title
;
 Electrosynthesis of iminophosphoranes and applications in nickel
 catalysis.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              5980
_journal_page_last               5992
_journal_paper_doi               10.1039/d3sc05357a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C27 H24 N2 O P2'
_chemical_formula_sum            'C27 H24 N2 O P2'
_chemical_formula_weight         454.42
_chemical_name_common            Compound35
_chemical_name_systematic        Compound35
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-12
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-04-25 deposited with the CCDC.	2024-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                81.121(2)
_cell_angle_beta                 72.014(2)
_cell_angle_gamma                84.044(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0468(2)
_cell_length_b                   10.5532(2)
_cell_length_c                   11.2334(2)
_cell_measurement_reflns_used    22036
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.3970
_cell_measurement_theta_min      4.1500
_cell_volume                     1117.26(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -18.00   0.50    0.05    --  -90.00  88.00-105.00  196
  2  ω    -75.00  22.00   0.50    0.05    --  -49.83  88.00-105.00  194
  3  ω    -45.00 -20.00   0.50    0.05    --  -90.00  38.00 -30.00   50
  4  ω    -44.00 -18.00   0.50    0.05    --  -90.00  38.00  60.00   52
  5  ω    -86.00 -20.00   0.50    0.05    --  -49.83 125.00 120.00  132
  6  ω     -6.00  21.00   0.50    0.05    --   10.00  65.00 110.07   54
  7  ω     16.00  45.00   0.50    0.05    --   26.00  48.00 169.60   58
  8  ω      1.00  29.00   0.50    0.05    --   14.00  58.00  47.49   56
  9  ω     11.00  38.00   0.50    0.05    --   22.00  52.00 -36.39   54
 10  ω     11.00  39.00   0.50    0.05    --   22.00  51.00 -91.91   56
 11  ω     44.00  70.00   0.50    0.05    --  107.23 -88.00 137.00   52
 12  ω     50.00 105.00   0.50    0.05    --  107.23 -99.00 120.00  110
 13  ω     44.00  70.00   0.50    0.05    --  107.23-125.00   0.00   52
 14  ω     78.00 111.00   0.50    0.05    --  107.23-125.00   0.00   66
 15  ω     35.00 107.00   0.50    0.05    --  107.23-125.00 -30.00  144
 16  ω     36.00  84.00   0.50    0.05    --  107.23 -99.00   0.00   96
 17  ω     75.00 102.00   0.50    0.05    --  107.23 -99.00  30.00   54
 18  ω     39.00  99.00   0.50    0.05    --  107.23 -99.00  90.00  120
 19  ω    -21.00  76.00   0.50    0.05    --   49.83 -88.00 137.00  194
 20  ω     38.00  70.00   0.50    0.05    --  107.23 -99.00  30.00   64
 21  ω     35.00 105.00   0.50    0.05    --  107.23 -99.00-150.00  140
 22  ω    -22.00  31.00   0.50    0.05    --   49.83 -19.00-180.00  106
 23  ω     38.00  64.00   0.50    0.05    --  107.23 -57.00-150.00   52
 24  ω     35.00  60.00   0.50    0.05    --  107.23 -57.00 -30.00   50
 25  ω     37.00  62.00   0.50    0.05    --  107.23 -57.00-180.00   50
 26  ω     37.00  62.00   0.50    0.05    --  107.23 -57.00   0.00   50
 27  ω     36.00  64.00   0.50    0.05    --  107.23 -57.00  60.00   56
 28  ω     35.00  60.00   0.50    0.05    --  107.23 -57.00 150.00   50
 29  ω    146.00 176.00   0.50    0.05    --  107.23  38.00 -30.00   60
 30  ω    104.00 145.00   0.50    0.05    --  107.23 125.00-180.00   82
 31  ω    148.00 175.00   0.50    0.05    --  107.23 125.00-180.00   54
 32  ω    101.00 178.00   0.50    0.05    --  107.23  88.00-105.00  154
 33  ω    100.00 134.00   0.50    0.05    --  107.23  38.00 -30.00   68
 34  ω    -48.00 -20.00   0.50    0.05    --  -30.00 -47.00  -0.87   56
 35  ω   -117.00 -37.00   0.50    0.05    --  -46.00 -42.00 -87.16  160
 36  ω   -117.00 -37.00   0.50    0.05    --  -46.00 -42.00 -57.24  160
 37  ω   -121.00 -41.00   0.50    0.05    --  -50.00 -42.00-137.64  160
 38  ω   -121.00 -41.00   0.50    0.05    --  -50.00 -42.00 -10.09  160
 39  ω   -121.00 -42.00   0.50    0.05    --  -50.00 -40.00-110.48  158
 40  ω   -117.00 -37.00   0.50    0.05    --  -46.00 -41.00 -34.82  160
 41  ω   -121.00 -41.00   0.50    0.05    --  -50.00 -42.00  67.40  160
 42  ω   -121.00 -41.00   0.50    0.05    --  -50.00 -42.00 111.11  160
 43  ω    -57.00 -29.00   0.50    0.05    --  -38.00 -44.00 179.83   56
 44  ω   -121.00 -42.00   0.50    0.05    --  -50.00 -40.00 132.65  158
 45  ω   -161.00 -94.00   0.50    0.05    --  -90.00 -44.00 179.20  134
 46  ω   -145.00 -64.00   0.50    0.05    --  -74.00 -42.00 132.32  162
 47  ω   -142.00 -60.00   0.50    0.05    --  -70.00 -42.00  53.28  164
 48  ω   -150.00 -69.00   0.50    0.05    --  -78.00 -41.00 170.86  162
 49  ω   -142.00 -61.00   0.50    0.05    --  -70.00 -41.00  70.30  162
 50  ω   -142.00 -61.00   0.50    0.05    --  -70.00 -41.00  28.92  162
 51  ω   -145.00 -64.00   0.50    0.05    --  -74.00 -42.00  29.21  162
 52  ω   -149.00 -70.00   0.50    0.05    --  -78.00 -40.00 -81.45  158
 53  ω   -142.00 -60.00   0.50    0.05    --  -70.00 -42.00-141.97  164
 54  ω   -142.00 -61.00   0.50    0.05    --  -70.00 -41.00-173.91  162
 55  ω   -145.00 -66.00   0.50    0.05    --  -74.00 -40.00 -54.68  158
 56  ω    -96.00 -70.00   0.50    0.05    --  -78.00 -39.00 -67.25   52
 57  ω   -101.00 -74.00   0.50    0.05    --  -82.00 -40.00 -10.30   54
 58  ω    -96.00 -70.00   0.50    0.05    --  -78.00 -39.00   5.73   52
 59  ω   -149.00 -70.00   0.50    0.05    --  -78.00 -39.00  -3.18  158
 60  ω   -104.00 -78.00   0.50    0.05    --  -86.00 -38.00 -25.23   52
 61  ω   -149.00 -70.00   0.50    0.05    --  -78.00 -38.00  41.40  158
 62  ω   -149.00 -70.00   0.50    0.05    --  -78.00 -38.00 147.99  158
 63  ω   -141.00 -62.00   0.50    0.05    --  -70.00 -40.00 174.17  158
 64  ω   -105.00 -78.00   0.50    0.05    --  -86.00 -40.00  98.19   54
 65  ω   -107.00 -82.00   0.50    0.05    --  -90.00 -38.00  60.00   50
 66  ω   -160.00-114.00   0.50    0.05    --  -90.00 -38.00  60.00   92
 67  ω   -160.00-135.00   0.50    0.05    --  -90.00 -38.00 -30.00   50
 68  ω   -161.00-122.00   0.50    0.05    --  -90.00 -38.00 -60.00   78
 69  ω   -115.00 -88.00   0.50    0.05    --  -90.00 -38.00 -30.00   54
 70  ω   -109.00 -83.00   0.50    0.05    --  -90.00 -38.00 -60.00   52
 71  ω   -145.00 -66.00   0.50    0.05    --  -74.00 -38.00-126.31  158
 72  ω   -116.00 -82.00   0.50    0.05    --  -90.00 -38.00-150.00   68
 73  ω   -110.00 -83.00   0.50    0.05    --  -90.00 -38.00-180.00   54
 74  ω   -116.00 -86.00   0.50    0.05    --  -90.00 -38.00  90.00   60
 75  ω   -133.00 -82.00   0.50    0.05    --  -90.00 -38.00 120.00  102
 76  ω    -96.00 -70.00   0.50    0.05    --  -78.00 -38.00  99.36   52
 77  ω   -126.00 -82.00   0.50    0.05    --  -90.00 -38.00 150.00   88
 78  ω   -161.00-127.00   0.50    0.05    --  -90.00 -38.00 150.00   68
 79  ω   -154.00-120.00   0.50    0.05    --  -90.00 -38.00  90.00   68
 80  ω   -130.00 -82.00   0.50    0.05    --  -90.00 -37.00   6.66   96
 81  ω   -115.00 -74.00   0.50    0.05    --  -82.00 -37.00 -99.66   82
 82  ω   -110.00 -81.00   0.50    0.05    --  -90.00 -36.00-162.05   58
 83  ω   -153.00-126.00   0.50    0.05    --  -90.00 -36.00-162.05   54
 84  ω   -161.00 -82.00   0.50    0.05    --  -90.00 -33.00-112.20  158
 85  ω   -107.00 -82.00   0.50    0.05    --  -90.00 -31.00-141.75   50
 86  ω   -117.00 -82.00   0.50    0.05    --  -90.00 -32.00  31.36   70
 87  ω   -155.00-129.00   0.50    0.05    --  -90.00 -32.00  31.36   52
 88  ω   -157.00-116.00   0.50    0.05    --  -90.00 -99.00  90.00   82
 89  ω   -160.00-113.00   0.50    0.05    --  -90.00 -99.00  30.00   94
 90  ω   -161.00 -79.00   0.50    0.05    --  -90.00 -88.00 137.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0131634000
_diffrn_orient_matrix_UB_12      0.0299616000
_diffrn_orient_matrix_UB_13      0.1257051000
_diffrn_orient_matrix_UB_21      -0.1534595000
_diffrn_orient_matrix_UB_22      0.0544071000
_diffrn_orient_matrix_UB_23      0.0362878000
_diffrn_orient_matrix_UB_31      -0.0485875000
_diffrn_orient_matrix_UB_32      -0.1343527000
_diffrn_orient_matrix_UB_33      0.0634403000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            37877
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.500
_diffrn_reflns_theta_min         4.173
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_recrystallization_method
'cooling from a solution of msd001 in acetonitrile'
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0340
_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)+(0.0365P)²+0.7902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4165
_reflns_number_total             4462
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05357a2.cif
_cod_data_source_block           Compound_35
_cod_depositor_comments
'Adding full bibliography for 1571196--1571204.cif.'
_cod_database_code               1571203
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C10 N O P H'
_chemical_oxdiff_usercomment     Velabo
_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   0.857
_shelx_estimated_absorpt_t_min   0.695
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C14(H14A,H14B)
1.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C12(H12), C8(H8), C6(H6), C2(H2), C24(H24), C27(H27), C25(H25),
 C21(H21), C4(H4), C17(H17), C11(H11), C9(H9), C5(H5), C20(H20), C26(H26),
 C10(H10), C3(H3), C18(H18), C19(H19)
;
_olex2_date_sample_data_collection 2023-01-09
_olex2_date_sample_submission    2023-01-09
_olex2_exptl_crystal_mounting_method
'mounted using Paratone oil onto a MiTeGen loop'
_olex2_submission_original_sample_id msd001
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.328
_oxdiff_exptl_absorpt_empirical_full_min 0.753
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
P2 P 0.49639(4) 0.79667(4) 0.68963(3) 0.01655(10) Uani 1 1 d . . . . .
P1 P 0.32496(4) 0.73154(4) 0.38444(3) 0.01620(10) Uani 1 1 d . . . . .
O1 O 0.54475(11) 0.92964(10) 0.65919(10) 0.0227(2) Uani 1 1 d . . . . .
N1 N 0.31026(14) 0.58001(12) 0.42370(12) 0.0201(3) Uani 1 1 d . . . . .
N2 N 0.18016(14) 0.48099(13) 0.63706(13) 0.0251(3) Uani 1 1 d . . . . .
C7 C 0.16972(16) 0.81707(15) 0.35780(14) 0.0181(3) Uani 1 1 d . . . . .
C15 C 0.47564(15) 0.73312(15) 0.55582(14) 0.0181(3) Uani 1 1 d . . . . .
H15A H 0.565724 0.736227 0.487370 0.022 Uiso 1 1 calc R U . . .
H15B H 0.452913 0.641934 0.581183 0.022 Uiso 1 1 calc R U . . .
C23 C 0.58648(16) 0.57592(15) 0.83008(14) 0.0201(3) Uani 1 1 d . . . . .
H23 H 0.490857 0.558369 0.869628 0.024 Uiso 1 1 calc R U . . .
C1 C 0.46782(15) 0.74854(14) 0.24071(14) 0.0177(3) Uani 1 1 d . . . . .
C22 C 0.62171(16) 0.68407(15) 0.74068(14) 0.0178(3) Uani 1 1 d . . . . .
C12 C 0.16149(16) 0.95136(15) 0.33395(15) 0.0213(3) Uani 1 1 d . . . . .
H12 H 0.238155 0.998743 0.330859 0.026 Uiso 1 1 calc R U . . .
C8 C 0.05663(16) 0.74781(16) 0.36313(14) 0.0207(3) Uani 1 1 d . . . . .
H8 H 0.062230 0.656706 0.379919 0.025 Uiso 1 1 calc R U . . .
C14 C 0.36054(16) 0.80688(14) 0.50499(14) 0.0179(3) Uani 1 1 d . . . . .
H14A H 0.389171 0.895169 0.469456 0.021 Uiso 1 1 calc R U . . .
H14B H 0.273297 0.813439 0.575846 0.021 Uiso 1 1 calc R U . . .
C6 C 0.45686(16) 0.82738(15) 0.13208(14) 0.0197(3) Uani 1 1 d . . . . .
H6 H 0.372095 0.876721 0.132551 0.024 Uiso 1 1 calc R U . . .
C2 C 0.59341(16) 0.67715(15) 0.23890(15) 0.0211(3) Uani 1 1 d . . . . .
H2 H 0.601208 0.622794 0.312470 0.025 Uiso 1 1 calc R U . . .
C24 C 0.69196(17) 0.49375(15) 0.86118(14) 0.0224(3) Uani 1 1 d . . . . .
H24 H 0.668188 0.420311 0.922355 0.027 Uiso 1 1 calc R U . . .
C16 C 0.32869(15) 0.78811(15) 0.81075(14) 0.0183(3) Uani 1 1 d . . . . .
C27 C 0.76280(16) 0.70777(15) 0.68181(15) 0.0210(3) Uani 1 1 d . . . . .
H27 H 0.787273 0.780762 0.620190 0.025 Uiso 1 1 calc R U . . .
C25 C 0.83177(17) 0.51899(16) 0.80293(15) 0.0229(3) Uani 1 1 d . . . . .
H25 H 0.903402 0.463172 0.824891 0.027 Uiso 1 1 calc R U . . .
C21 C 0.28942(16) 0.88780(16) 0.88547(15) 0.0223(3) Uani 1 1 d . . . . .
H21 H 0.349930 0.955560 0.871591 0.027 Uiso 1 1 calc R U . . .
C13 C 0.23909(15) 0.53123(14) 0.53764(15) 0.0191(3) Uani 1 1 d . . . . .
C4 C 0.69555(17) 0.76366(16) 0.02168(15) 0.0223(3) Uani 1 1 d . . . . .
H4 H 0.773131 0.769249 -0.052794 0.027 Uiso 1 1 calc R U . . .
C17 C 0.23733(16) 0.69058(16) 0.82933(15) 0.0217(3) Uani 1 1 d . . . . .
H17 H 0.263042 0.622755 0.778451 0.026 Uiso 1 1 calc R U . . .
C11 C 0.03999(17) 1.01459(16) 0.31485(15) 0.0246(3) Uani 1 1 d . . . . .
H11 H 0.033555 1.105707 0.298488 0.029 Uiso 1 1 calc R U . . .
C9 C -0.06430(17) 0.81238(16) 0.34382(15) 0.0234(3) Uani 1 1 d . . . . .
H9 H -0.141386 0.765399 0.347259 0.028 Uiso 1 1 calc R U . . .
C5 C 0.57070(17) 0.83356(15) 0.02275(14) 0.0214(3) Uani 1 1 d . . . . .
H5 H 0.562586 0.886154 -0.051632 0.026 Uiso 1 1 calc R U . . .
C20 C 0.16168(17) 0.88798(18) 0.98032(16) 0.0277(4) Uani 1 1 d . . . . .
H20 H 0.136172 0.954730 1.032482 0.033 Uiso 1 1 calc R U . . .
C26 C 0.86714(17) 0.62546(16) 0.71278(15) 0.0236(3) Uani 1 1 d . . . . .
H26 H 0.962889 0.641905 0.672293 0.028 Uiso 1 1 calc R U . . .
C10 C -0.07234(17) 0.94511(17) 0.31958(15) 0.0248(3) Uani 1 1 d . . . . .
H10 H -0.154950 0.989012 0.306101 0.030 Uiso 1 1 calc R U . . .
C3 C 0.70691(17) 0.68523(16) 0.13009(15) 0.0233(3) Uani 1 1 d . . . . .
H3 H 0.792381 0.637167 0.129674 0.028 Uiso 1 1 calc R U . . .
C18 C 0.10833(17) 0.69334(17) 0.92286(16) 0.0264(4) Uani 1 1 d . . . . .
H18 H 0.045287 0.628143 0.934683 0.032 Uiso 1 1 calc R U . . .
C19 C 0.07189(17) 0.79119(18) 0.99871(16) 0.0280(4) Uani 1 1 d . . . . .
H19 H -0.015171 0.791637 1.063572 0.034 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0349
1 0 0 0.0469
2 -2 1 0.0554
1 2 1 0.0726
-1 -2 0 0.0839
1 2 0 0.0553
1 -1 2 0.0844
2 1 2 0.0899
-1 0 -2 0.0968
1 0 2 0.0869
1 -2 0 0.0574
1 -1 0 0.0422
2 2 -1 0.0718
-1 1 0 0.0430
2 -2 -1 0.0574
2 0 -1 0.0671
-2 2 1 0.0583
0 0 -1 0.0858
0 0 1 0.0803
0 2 -1 0.0646
0 1 0 0.0425
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
O1 P2 C15 113.75(7) . . ?
O1 P2 C22 111.62(7) . . ?
O1 P2 C16 111.33(7) . . ?
C22 P2 C15 104.07(7) . . ?
C22 P2 C16 109.04(7) . . ?
C16 P2 C15 106.64(7) . . ?
N1 P1 C7 113.77(7) . . ?
N1 P1 C1 105.55(7) . . ?
N1 P1 C14 112.10(7) . . ?
C7 P1 C14 105.51(7) . . ?
C1 P1 C7 109.40(7) . . ?
C1 P1 C14 110.56(7) . . ?
C13 N1 P1 121.98(11) . . ?
C12 C7 P1 120.62(12) . . ?
C8 C7 P1 119.15(12) . . ?
C8 C7 C12 120.23(14) . . ?
P2 C15 H15A 109.0 . . ?
P2 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C14 C15 P2 113.14(10) . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C24 C23 C22 119.80(15) . . ?
C6 C1 P1 122.76(11) . . ?
C6 C1 C2 119.49(14) . . ?
C2 C1 P1 117.74(11) . . ?
C23 C22 P2 124.46(12) . . ?
C23 C22 C27 119.54(14) . . ?
C27 C22 P2 115.97(12) . . ?
C7 C12 H12 120.4 . . ?
C11 C12 C7 119.27(15) . . ?
C11 C12 H12 120.4 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.86(15) . . ?
C9 C8 H8 120.1 . . ?
P1 C14 H14A 109.0 . . ?
P1 C14 H14B 109.0 . . ?
C15 C14 P1 113.05(10) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.79(14) . . ?
C5 C6 H6 120.1 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.33(14) . . ?
C3 C2 H2 119.8 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.13(15) . . ?
C25 C24 H24 119.9 . . ?
C21 C16 P2 116.77(12) . . ?
C21 C16 C17 119.66(14) . . ?
C17 C16 P2 123.54(12) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.37(15) . . ?
C26 C27 H27 119.8 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.19(14) . . ?
C26 C25 H25 119.9 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 120.05(15) . . ?
C20 C21 H21 120.0 . . ?
N2 C13 N1 175.93(17) . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.76(15) . . ?
C3 C4 H4 120.1 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.72(15) . . ?
C18 C17 H17 120.1 . . ?
C12 C11 H11 119.8 . . ?
C12 C11 C10 120.33(15) . . ?
C10 C11 H11 119.8 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.99(15) . . ?
C10 C9 H9 120.0 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.56(14) . . ?
C4 C5 H5 119.7 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.11(15) . . ?
C19 C20 H20 119.9 . . ?
C27 C26 C25 119.97(15) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.32(15) . . ?
C9 C10 H10 119.8 . . ?
C2 C3 C4 120.06(14) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.12(16) . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.31(16) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
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
P2 O1 1.4876(12) . ?
P2 C15 1.8129(15) . ?
P2 C22 1.8031(15) . ?
P2 C16 1.8099(15) . ?
P1 N1 1.6014(13) . ?
P1 C7 1.8026(15) . ?
P1 C1 1.7978(15) . ?
P1 C14 1.8122(15) . ?
N1 C13 1.312(2) . ?
N2 C13 1.163(2) . ?
C7 C12 1.400(2) . ?
C7 C8 1.395(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.534(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.395(2) . ?
C23 C24 1.393(2) . ?
C1 C6 1.394(2) . ?
C1 C2 1.397(2) . ?
C22 C27 1.397(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.389(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C5 1.394(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(2) . ?
C16 C21 1.396(2) . ?
C16 C17 1.399(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.385(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.392(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(2) . ?
C4 C3 1.391(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.392(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(2) . ?
C5 H5 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.382(3) . ?
C26 H26 0.9500 . ?
C10 H10 0.9500 . ?
C3 H3 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.388(3) . ?
C19 H19 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
P2 C15 C14 P1 -172.77(8) . . . . ?
P2 C22 C27 C26 -178.80(12) . . . . ?
P2 C16 C21 C20 179.81(12) . . . . ?
P2 C16 C17 C18 -178.28(12) . . . . ?
P1 C7 C12 C11 -179.45(12) . . . . ?
P1 C7 C8 C9 179.48(12) . . . . ?
P1 C1 C6 C5 -178.34(12) . . . . ?
P1 C1 C2 C3 179.28(12) . . . . ?
O1 P2 C15 C14 -64.41(13) . . . . ?
O1 P2 C22 C23 146.55(13) . . . . ?
O1 P2 C22 C27 -35.47(14) . . . . ?
O1 P2 C16 C21 -19.59(14) . . . . ?
O1 P2 C16 C17 158.31(12) . . . . ?
N1 P1 C7 C12 174.24(12) . . . . ?
N1 P1 C7 C8 -4.79(15) . . . . ?
N1 P1 C1 C6 128.43(13) . . . . ?
N1 P1 C1 C2 -50.34(14) . . . . ?
N1 P1 C14 C15 46.37(13) . . . . ?
C7 P1 N1 C13 -76.12(14) . . . . ?
C7 P1 C1 C6 5.64(15) . . . . ?
C7 P1 C1 C2 -173.13(12) . . . . ?
C7 P1 C14 C15 170.71(11) . . . . ?
C7 C12 C11 C10 0.1(2) . . . . ?
C7 C8 C9 C10 -0.1(2) . . . . ?
C15 P2 C22 C23 -90.36(14) . . . . ?
C15 P2 C22 C27 87.62(13) . . . . ?
C15 P2 C16 C21 -144.20(12) . . . . ?
C15 P2 C16 C17 33.70(14) . . . . ?
C23 C22 C27 C26 -0.7(2) . . . . ?
C23 C24 C25 C26 -0.5(2) . . . . ?
C1 P1 N1 C13 163.93(12) . . . . ?
C1 P1 C7 C12 -68.00(14) . . . . ?
C1 P1 C7 C8 112.97(13) . . . . ?
C1 P1 C14 C15 -71.11(12) . . . . ?
C1 C6 C5 C4 -1.1(2) . . . . ?
C1 C2 C3 C4 -0.7(2) . . . . ?
C22 P2 C15 C14 173.90(11) . . . . ?
C22 P2 C16 C21 103.99(12) . . . . ?
C22 P2 C16 C17 -78.11(14) . . . . ?
C22 C23 C24 C25 -0.3(2) . . . . ?
C22 C27 C26 C25 -0.2(2) . . . . ?
C12 C7 C8 C9 0.4(2) . . . . ?
C12 C11 C10 C9 0.2(2) . . . . ?
C8 C7 C12 C11 -0.4(2) . . . . ?
C8 C9 C10 C11 -0.2(2) . . . . ?
C14 P1 N1 C13 43.49(15) . . . . ?
C14 P1 C7 C12 50.96(14) . . . . ?
C14 P1 C7 C8 -128.07(12) . . . . ?
C14 P1 C1 C6 -110.14(13) . . . . ?
C14 P1 C1 C2 71.09(14) . . . . ?
C6 C1 C2 C3 0.5(2) . . . . ?
C2 C1 C6 C5 0.4(2) . . . . ?
C24 C23 C22 P2 178.87(11) . . . . ?
C24 C23 C22 C27 1.0(2) . . . . ?
C24 C25 C26 C27 0.8(2) . . . . ?
C16 P2 C15 C14 58.69(12) . . . . ?
C16 P2 C22 C23 23.14(15) . . . . ?
C16 P2 C22 C27 -158.88(11) . . . . ?
C16 C21 C20 C19 -1.6(2) . . . . ?
C16 C17 C18 C19 -1.2(2) . . . . ?
C21 C16 C17 C18 -0.4(2) . . . . ?
C21 C20 C19 C18 0.0(3) . . . . ?
C17 C16 C21 C20 1.8(2) . . . . ?
C17 C18 C19 C20 1.4(3) . . . . ?
C5 C4 C3 C2 0.0(2) . . . . ?
C3 C4 C5 C6 0.9(2) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 -0.0000 0.0000 -0.0132 0.1535 0.0486
1.0000 0.0000 -0.0000 0.0132 -0.1535 -0.0486
2.0000 -2.0000 1.0000 0.0921 -0.3794 0.2350
1.0000 2.0000 1.0000 0.1988 -0.0084 -0.2539
-1.0000 -2.0000 -0.0000 -0.0731 0.0446 0.3173
1.0000 2.0000 0.0000 0.0731 -0.0446 -0.3173
1.0000 -1.0000 2.0000 0.2346 -0.1353 0.2126
2.0000 1.0000 2.0000 0.3077 -0.1799 -0.1046
-1.0000 -0.0000 -2.0000 -0.2646 0.0809 -0.0783
1.0000 0.0000 2.0000 0.2646 -0.0809 0.0783
1.0000 -2.0000 -0.0000 -0.0468 -0.2623 0.2201
1.0000 -1.0000 -0.0000 -0.0168 -0.2079 0.0858
2.0000 2.0000 -1.0000 -0.0395 -0.2344 -0.4293
-1.0000 1.0000 0.0000 0.0168 0.2079 -0.0858
2.0000 -2.0000 -1.0000 -0.1593 -0.4520 0.1081
2.0000 0.0000 -1.0000 -0.0994 -0.3432 -0.1606
-2.0000 2.0000 1.0000 0.1593 0.4520 -0.1081
0.0000 -0.0000 -1.0000 -0.1257 -0.0363 -0.0634
-0.0000 0.0000 1.0000 0.1257 0.0363 0.0634
-0.0000 2.0000 -1.0000 -0.0658 0.0725 -0.3321
-0.0000 1.0000 0.0000 0.0300 0.0544 -0.1344
