data_pa85
_audit_creation_date               2018-12-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C9 H11 N4 O5 P'
_chemical_formula_sum              'C9 H11 N4 O5 P'
_chemical_formula_weight           286.19
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C9 N4 O5 P1'
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'

_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.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     6.63264(15)
_cell_length_b                     8.9488(2)
_cell_length_c                     10.5468(3)
_cell_angle_alpha                  91.6811(19)
_cell_angle_beta                   105.258(2)
_cell_angle_gamma                  101.5621(19)
_cell_volume                       589.44(2)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      5191
_cell_measurement_temperature      118.6(8)
_cell_measurement_theta_max        72.5450
_cell_measurement_theta_min        4.3420
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      2.344
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.81130
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              ?
_exptl_crystal_density_diffrn      1.612
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         ?
_exptl_crystal_F_000               296
_exptl_crystal_size_max            ?
_exptl_crystal_size_mid            ?
_exptl_crystal_size_min            ?
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0202
_diffrn_reflns_av_unetI/netI       0.0208
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.987
_diffrn_reflns_limit_h_max         7
_diffrn_reflns_limit_h_min         -8
_diffrn_reflns_limit_k_max         11
_diffrn_reflns_limit_k_min         -10
_diffrn_reflns_limit_l_max         13
_diffrn_reflns_limit_l_min         -13
_diffrn_reflns_number              7508
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.987
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           72.852
_diffrn_reflns_theta_min           4.362
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        118.6(8)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_detector_type              HyPix3000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -16.00  14.00   0.50    3.00    --   38.82-100.00-166.00   60
  2  ω     18.00  51.00   0.50    3.00    --   38.82-100.00-166.00   66
  3  ω     57.00 104.00   0.50   12.00    --  104.92-100.00-166.00   94
  4  ω     90.00 157.00   0.50   12.00    --  104.92 100.00 -61.00  134
  5  ω   -114.00  -4.00   0.50    3.00    --  -38.82 -11.00   0.00  220
  6  ω   -105.00 -12.00   0.50    3.00    --  -38.82 -77.00  30.00  186
  7  ω      0.00  25.00   0.50    3.00    --  -38.82  54.00  30.00   50
  8  ω    -46.00  25.00   0.50    3.00    --  -38.82  77.00 150.00  142
  9  ω    -26.00  18.00   0.50    3.00    --  -38.82 100.00 -61.00   88
 10  ω    -71.00 -32.00   0.50    3.00    --  -38.82 100.00 -61.00   78
 11  ω    -49.00 -22.00   0.50    3.00    --  -38.82  54.00  30.00   54
 12  ω     -8.00  17.00   0.50    3.00    --   38.82 -54.00 -60.00   50
 13  ω     70.00 102.00   0.50    3.00    --   38.82  21.00 -60.00   64
 14  ω     30.00  55.00   0.50    3.00    --   38.82 -54.00 -60.00   50
 15  ω     20.00  66.00   0.50    3.00    --   38.82  21.00 -60.00   92
 16  ω     20.00 104.00   0.50    3.00    --   38.82  65.00 120.00  168
 17  ω     16.00  91.00   0.50    3.00    --   38.82-138.00 -90.00  150
 18  ω     63.00  92.00   0.50    3.00    --   38.82-138.00  90.00   58
 19  ω     33.00  96.00   0.50    3.00    --   38.82-138.00 120.00  126
 20  ω     27.00  98.00   0.50    3.00    --   38.82  43.00 -60.00  142
 21  ω     29.00  58.00   0.50    3.00    --   38.82 -54.00-150.00   58
 22  ω     -7.00  18.00   0.50    3.00    --   38.82 -54.00-150.00   50
 23  ω     24.00  49.00   0.50    3.00    --   38.82 -32.00  90.00   50
 24  ω     87.00 142.00   0.50   12.00    --  104.92 111.00 -90.00  110
 25  ω     81.00 157.00   0.50   12.00    --  104.92  93.00-120.00  152
 26  ω     51.00 115.00   0.50   12.00    --  104.92 -53.00-180.00  128
 27  ω     41.00  95.00   0.50   12.00    --  104.92 -30.00-120.00  108
 28  ω     51.00 127.00   0.50   12.00    --  104.92 -61.00 -90.00  152
 29  ω     85.00 157.00   0.50   12.00    --  104.92 111.00-150.00  144
 30  ω     66.00 123.00   0.50   12.00    --  104.92 -69.00   0.00  114
 31  ω     53.00 103.00   0.50   12.00    --  104.92-133.00 120.00  100
 32  ω     39.00  96.00   0.50   12.00    --  104.92-111.00-180.00  114
 33  ω    132.00 157.00   0.50   12.00    --  104.92  30.00 -90.00   50
 34  ω     40.00  72.00   0.50   12.00    --  104.92 -77.00-180.00   64
 35  ω     89.00 125.00   0.50   12.00    --  104.92 -86.00-120.00   72
 36  ω    107.00 153.00   0.50   12.00    --  104.92  22.00-180.00   92
 37  ω     86.00 157.00   0.50   12.00    --  104.92  77.00 -30.00  142
 38  ω     88.00 143.00   0.50   12.00    --  104.92  69.00 -90.00  110
 39  ω     96.00 121.00   0.50   12.00    --  104.92-133.00  90.00   50
 40  ω     62.00  88.00   0.50   12.00    --  104.92-133.00  90.00   52
 41  ω     36.00 111.00   0.50   12.00    --  104.92-111.00-120.00  150
 42  ω     86.00 157.00   0.50   12.00    --  104.92  69.00  30.00  142
 43  ω    103.00 140.00   0.50   12.00    --  104.92 133.00-180.00   74
 44  ω     61.00  90.00   0.50   12.00    --  104.92-111.00 120.00   58
 45  ω    110.00 151.00   0.50   12.00    --  104.92  93.00   0.00   82
 46  ω     82.00 130.00   0.50   12.00    --  104.92 -77.00-180.00   96
 47  ω     69.00 132.00   0.50   12.00    --  104.92 -93.00 -90.00  126
 48  ω     56.00 115.00   0.50   12.00    --  104.92-133.00-180.00  118
 49  ω     90.00 118.00   0.50   12.00    --  104.92  61.00 120.00   56
 50  ω     81.00 142.00   0.50   12.00    --  104.92  69.00   0.00  122
 51  ω     23.00  49.00   0.50    3.00    --   38.82  77.00 150.00   52
 52  ω    -32.00  -7.00   0.50    3.00    --    8.00 116.00  53.90   50
 53  ω    -30.00  -5.00   0.50    3.00    --   20.00 125.00-132.15   50
 54  ω    -34.00  -8.00   0.50    3.00    --   20.00 132.00 144.83   52
 55  ω     -7.00  18.00   0.50    3.00    --   28.00  99.00 105.48   50
 56  ω      0.00  25.00   0.50    3.00    --   32.00  91.00 -40.28   50
 57  ω      0.00  25.00   0.50    3.00    --   32.00  91.00-104.74   50
 58  ω      5.00  30.00   0.50    3.00    --   36.00  89.00 -12.42   50
 59  ω      5.00  30.00   0.50    3.00    --   36.00  89.00   3.24   50
 60  ω      5.00  31.00   0.50    3.00    --   36.00  90.00-147.35   52
 61  ω     29.00  55.00   0.50    3.00    --   38.82 -54.00  30.00   52
 62  ω     -2.00  24.00   0.50    3.00    --   38.82 -43.00-150.00   52
 63  ω     65.00  91.00   0.50    3.00    --   38.82  77.00 150.00   52
 64  ω     11.00  36.00   0.50    3.00    --   40.00  83.00-163.63   50
 65  ω     11.00  36.00   0.50    3.00    --   40.00  84.00  49.39   50
 66  ω     17.00  42.00   0.50    3.00    --   44.00  79.00  93.45   50
 67  ω     17.00  44.00   0.50    3.00    --   44.00  78.00-178.79   54
 68  ω     16.00  41.00   0.50    3.00    --   44.00  81.00 118.58   50
 69  ω     18.00  43.00   0.50    3.00    --   44.00  80.00  13.46   50
 70  ω     16.00  41.00   0.50    3.00    --   44.00  80.00 -22.27   50
 71  ω     16.00  41.00   0.50    3.00    --   44.00  82.00  60.96   50
 72  ω     34.00  60.00   0.50    3.00    --   52.00  76.00  -5.91   52
 73  ω     26.00  51.00   0.50    3.00    --   52.00  75.00 -59.25   50
 74  ω     36.00  65.00   0.50    3.00    --   56.00  68.00  73.13   58
 75  ω     34.00  60.00   0.50    3.00    --   56.00  75.00-113.09   52
 76  ω     30.00  56.00   0.50    3.00    --   56.00  75.00 172.99   52
 77  ω     97.00 122.00   0.50    3.00    --   56.00  75.00 172.99   50
 78  ω     31.00  56.00   0.50    3.00    --   56.00  72.00 111.17   50
 79  ω     30.00  55.00   0.50    3.00    --   56.00  74.00 -86.95   50
 80  ω     38.00  63.00   0.50    3.00    --   60.00  72.00-160.60   50
 81  ω     33.00  59.00   0.50    3.00    --   60.00  77.00 129.68   52
 82  ω     65.00  91.00   0.50    3.00    --   64.00  77.00 -63.26   52
 83  ω     37.00  63.00   0.50    3.00    --   64.00  77.00 -63.26   52
 84  ω     39.00  68.00   0.50    3.00    --   64.00  73.00 -27.78   58
 85  ω     39.00  76.00   0.50    3.00    --   64.00  70.00 177.86   74
 86  ω     40.00  65.00   0.50    3.00    --   64.00  67.00  93.46   50
 87  ω    100.00 126.00   0.50    3.00    --   64.00  71.00  47.03   52
 88  ω     93.00 119.00   0.50    3.00    --   64.00  76.00-135.11   52
 89  ω     38.00  63.00   0.50    3.00    --   64.00  76.00-135.11   50
 90  ω     41.00  67.00   0.50    3.00    --   64.00  71.00  47.03   52
 91  ω     56.00  83.00   0.50    3.00    --   68.00  67.00 -87.83   54
 92  ω    106.00 136.00   0.50   12.00    --   72.00  75.00-111.40   60
 93  ω     46.00  78.00   0.50   12.00    --   72.00  75.00-111.40   64
 94  ω     48.00  74.00   0.50   12.00    --   72.00  68.00 114.12   52
 95  ω     98.00 138.00   0.50   12.00    --   76.00  66.00-150.62   80
 96  ω    112.00 142.00   0.50   12.00    --   76.00  77.00 160.99   60
 97  ω     49.00 102.00   0.50   12.00    --   76.00  77.00 160.99  106
 98  ω     53.00  87.00   0.50   12.00    --   76.00  66.00-150.62   68
 99  ω     57.00  82.00   0.50   12.00    --   80.00  66.00 -48.68   50
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type   
 'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0360717000
_diffrn_orient_matrix_UB_12        -0.1589701000
_diffrn_orient_matrix_UB_13        -0.0727995000
_diffrn_orient_matrix_UB_21        0.1010640000
_diffrn_orient_matrix_UB_22        -0.0619974000
_diffrn_orient_matrix_UB_23        0.1310272000
_diffrn_orient_matrix_UB_31        -0.2219930000
_diffrn_orient_matrix_UB_32        -0.0446822000
_diffrn_orient_matrix_UB_33        0.0251030000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  2216
_reflns_number_total               2317
_reflns_odcompleteness_completeness  99.93
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       70.93
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_collection         'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_reduction          'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_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      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.375
_refine_diff_density_min           -0.417
_refine_diff_density_rms           0.059
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.111
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       174
_refine_ls_number_reflns           2317
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0367
_refine_ls_R_factor_gt             0.0356
_refine_ls_restrained_S_all        1.111
_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)+(0.0604P)²+0.3264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1062
_refine_ls_wR_factor_ref           0.1071
_refine_special_details            ?
_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 Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C7(H7)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
 P11 P 1.03076(6) 0.87925(5) 0.77159(4) 0.02127(15) Uani 1 1 d . . . . .
 O14 O 0.8895(2) 0.98801(15) 0.69403(13) 0.0289(3) Uani 1 1 d . . . . .
 O19 O -0.31308(19) 0.27132(15) 0.65914(12) 0.0274(3) Uani 1 1 d . . . . .
 O16 O 1.09912(19) 0.77816(14) 0.68723(12) 0.0256(3) Uani 1 1 d . . . . .
 O18 O -0.1947(2) 0.35970(16) 0.86498(12) 0.0300(3) Uani 1 1 d . . . . .
 O12 O 1.2157(2) 0.99542(15) 0.87436(12) 0.0271(3) Uani 1 1 d . . . . .
 N3 N 0.3767(2) 0.55350(16) 0.81256(13) 0.0199(3) Uani 1 1 d . . . . .
 N17 N -0.1700(2) 0.33934(16) 0.75425(14) 0.0223(3) Uani 1 1 d . . . . .
 N2 N 0.5454(2) 0.65119(17) 0.89950(14) 0.0232(3) Uani 1 1 d . . . . .
 N9 N 0.6145(2) 0.62024(17) 0.70027(14) 0.0239(3) Uani 1 1 d . . . . .
 C8 C 0.4206(3) 0.53674(19) 0.69261(17) 0.0216(3) Uani 1 1 d . . . . .
 C5 C 0.0379(3) 0.40200(19) 0.73411(17) 0.0208(3) Uani 1 1 d . . . . .
 C6 C 0.0726(3) 0.37589(19) 0.60981(16) 0.0216(3) Uani 1 1 d . . . . .
 H6 H -0.034072 0.314030 0.542657 0.026 Uiso 1 1 calc R . . . .
 C1 C 0.6804(3) 0.6860(2) 0.82616(17) 0.0224(4) Uani 1 1 d . . . . .
 C4 C 0.1903(3) 0.48946(19) 0.83703(17) 0.0217(4) Uani 1 1 d . . . . .
 H4 H 0.166805 0.503913 0.919196 0.026 Uiso 1 1 calc R . . . .
 C7 C 0.2637(3) 0.4419(2) 0.58869(16) 0.0225(4) Uani 1 1 d . . . . .
 H7 H 0.290007 0.424937 0.507698 0.027 Uiso 1 1 calc R . . . .
 C10 C 0.8944(3) 0.7899(2) 0.88525(17) 0.0263(4) Uani 1 1 d . . . . .
 H10A H 0.986193 0.731374 0.940237 0.032 Uiso 1 1 calc R . . . .
 H10B H 0.875909 0.869859 0.942511 0.032 Uiso 1 1 calc R . . . .
 C13 C 1.3918(3) 1.0832(2) 0.8322(2) 0.0324(4) Uani 1 1 d . . . . .
 H13A H 1.337368 1.144188 0.763211 0.049 Uiso 1 1 calc GR . . . .
 H13B H 1.464852 1.014549 0.799826 0.049 Uiso 1 1 calc GR . . . .
 H13C H 1.489829 1.148797 0.905512 0.049 Uiso 1 1 calc GR . . . .
 C15 C 0.7566(3) 0.9436(2) 0.5605(2) 0.0341(4) Uani 1 1 d . . . . .
 H15A H 0.827437 0.887213 0.513657 0.051 Uiso 1 1 calc GR . . . .
 H15B H 0.731847 1.033488 0.516776 0.051 Uiso 1 1 calc GR . . . .
 H15C H 0.622171 0.880503 0.562332 0.051 Uiso 1 1 calc GR . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 P11 O14 1.5821(14) . ?
 P11 O16 1.4647(13) . ?
 P11 O12 1.5758(12) . ?
 P11 C10 1.7978(18) . ?
 O14 C15 1.447(2) . ?
 O19 N17 1.2282(19) . ?
 O18 N17 1.2343(19) . ?
 O12 C13 1.451(2) . ?
 N3 N2 1.3706(19) . ?
 N3 C8 1.382(2) . ?
 N3 C4 1.347(2) . ?
 N17 C5 1.453(2) . ?
 N2 C1 1.328(2) . ?
 N9 C8 1.332(2) . ?
 N9 C1 1.359(2) . ?
 C8 C7 1.413(2) . ?
 C5 C6 1.410(2) . ?
 C5 C4 1.367(2) . ?
 C6 H6 0.9300 . ?
 C6 C7 1.364(2) . ?
 C1 C10 1.496(2) . ?
 C4 H4 0.9300 . ?
 C7 H7 0.9300 . ?
 C10 H10A 0.9700 . ?
 C10 H10B 0.9700 . ?
 C13 H13A 0.9600 . ?
 C13 H13B 0.9600 . ?
 C13 H13C 0.9600 . ?
 C15 H15A 0.9600 . ?
 C15 H15B 0.9600 . ?
 C15 H15C 0.9600 . ?

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
 O14 P11 C10 107.13(8) . . ?
 O16 P11 O14 114.30(7) . . ?
 O16 P11 O12 115.87(7) . . ?
 O16 P11 C10 116.83(8) . . ?
 O12 P11 O14 102.57(7) . . ?
 O12 P11 C10 98.05(7) . . ?
 C15 O14 P11 121.10(12) . . ?
 C13 O12 P11 119.60(11) . . ?
 N2 N3 C8 109.86(13) . . ?
 C4 N3 N2 125.48(14) . . ?
 C4 N3 C8 124.56(14) . . ?
 O19 N17 O18 123.56(14) . . ?
 O19 N17 C5 118.00(14) . . ?
 O18 N17 C5 118.43(14) . . ?
 C1 N2 N3 101.47(13) . . ?
 C8 N9 C1 102.86(14) . . ?
 N3 C8 C7 118.45(15) . . ?
 N9 C8 N3 109.21(15) . . ?
 N9 C8 C7 132.34(16) . . ?
 C6 C5 N17 119.60(15) . . ?
 C4 C5 N17 117.67(15) . . ?
 C4 C5 C6 122.68(16) . . ?
 C5 C6 H6 120.2 . . ?
 C7 C6 C5 119.58(15) . . ?
 C7 C6 H6 120.2 . . ?
 N2 C1 N9 116.60(15) . . ?
 N2 C1 C10 119.56(15) . . ?
 N9 C1 C10 123.83(15) . . ?
 N3 C4 C5 116.15(15) . . ?
 N3 C4 H4 121.9 . . ?
 C5 C4 H4 121.9 . . ?
 C8 C7 H7 120.7 . . ?
 C6 C7 C8 118.51(15) . . ?
 C6 C7 H7 120.7 . . ?
 P11 C10 H10A 108.2 . . ?
 P11 C10 H10B 108.2 . . ?
 C1 C10 P11 116.54(12) . . ?
 C1 C10 H10A 108.2 . . ?
 C1 C10 H10B 108.2 . . ?
 H10A C10 H10B 107.3 . . ?
 O12 C13 H13A 109.5 . . ?
 O12 C13 H13B 109.5 . . ?
 O12 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 O14 C15 H15A 109.5 . . ?
 O14 C15 H15B 109.5 . . ?
 O14 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max  2.130
_oxdiff_exptl_absorpt_empirical_full_min  0.756
