data_fy-2-25-2
_audit_creation_date               2020-09-27
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number       '2018/3'
_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           '0.087(C30 H30 N O P)'
_chemical_formula_sum              'C2.61 H2.61 N0.09 O0.09 P0.09'
_chemical_formula_weight           39.26
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C H O P'
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        'monoclinic'
_space_group_IT_number             4
_space_group_name_H-M_alt          'P 1 21 1'
_space_group_name_Hall             'P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_length_a                     6.14366(4)
_cell_length_b                     23.39523(15)
_cell_length_c                     8.72075(7)
_cell_angle_alpha                  90
_cell_angle_beta                   102.9971(7)
_cell_angle_gamma                  90
_cell_volume                       1221.342(15)
_cell_formula_units_Z              23
_cell_measurement_reflns_used      19355
_cell_measurement_temperature      100.00(12)
_cell_measurement_theta_max        73.8050
_cell_measurement_theta_min        3.7780
_shelx_estimated_absorpt_T_max     0.801
_shelx_estimated_absorpt_T_min     0.801
_exptl_absorpt_coefficient_mu      1.158
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.89663
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.228
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         prism
_exptl_crystal_F_000               480
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.2
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0218
_diffrn_reflns_av_unetI/netI       0.0141
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.961
_diffrn_reflns_limit_h_max         7
_diffrn_reflns_limit_h_min         -7
_diffrn_reflns_limit_k_max         27
_diffrn_reflns_limit_k_min         -28
_diffrn_reflns_limit_l_max         9
_diffrn_reflns_limit_l_min         -10
_diffrn_reflns_number              23469
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.942
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           73.943
_diffrn_reflns_theta_min           3.779
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(12)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.961
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -21.00  35.00   0.50    0.05    --   37.97 -57.00  30.00  112
  2  ω     50.00  76.00   0.50    0.05    --   37.97-128.00  20.00   52
  3  ω     88.00 118.00   0.50    1.00    --  112.45-128.00  20.00   60
  4  ω     95.00 151.00   0.50    1.00    --  112.45 -77.00   0.00  112
  5  ω     83.00 129.00   0.50    1.00    --  112.45-142.00-150.00   92
  6  ω     41.00 110.00   0.50    0.05    --   37.97-142.00-150.00  138
  7  ω     27.00 102.00   0.50    1.00    --  112.45 -94.00 -60.00  150
  8  ω     36.00  82.00   0.50    1.00    --  112.45-128.00  20.00   92
  9  ω     32.00 107.00   0.50    1.00    --  112.45 -94.00  60.00  150
 10  ω     36.00  85.00   0.50    1.00    --  112.45 -94.00-120.00   98
 11  ω     41.00 107.00   0.50    1.00    --  112.45 -94.00-150.00  132
 12  ω     -4.00  85.00   0.50    0.05    --   37.97 -99.00 -90.00  178
 13  ω    -31.00   0.00   0.50    0.05    --  -37.97 -77.00   0.00   62
 14  ω    -46.00 -10.00   0.50    0.05    --  -37.97 -57.00 -90.00   72
 15  ω    -62.00  -5.00   0.50    0.05    --  -37.97 -77.00-120.00  114
 16  ω    -87.00 -35.00   0.50    0.05    --  -37.97 -77.00   0.00  104
 17  ω    -93.00 -13.00   0.50    0.05    --  -37.97 -77.00  90.00  160
 18  ω    -83.00 -58.00   0.50    1.00    --  -98.50 -83.00  32.34   50
 19  ω    -88.00 -62.00   0.50    1.00    --  -98.50 -77.00 -30.00   52
 20  ω    -91.00 -63.00   0.50    1.00    --  -98.50 -71.00 -52.07   56
 21  ω    -90.00 -60.00   0.50    1.00    --  -98.50 -78.00-109.56   60
 22  ω    -87.00 -58.00   0.50    1.00    --  -98.50 -81.00 -96.00   58
 23  ω    -87.00 -61.00   0.50    1.00    --  -98.50 -77.00 -60.00   52
 24  ω    -86.00 -60.00   0.50    1.00    --  -98.50 -77.00   0.00   52
 25  ω   -100.00 -61.00   0.50    1.00    --  -98.50 -75.00 -58.21   78
 26  ω    -83.00 -58.00   0.50    1.00    --  -98.50 -82.00 -72.90   50
 27  ω    -99.00 -60.00   0.50    1.00    --  -98.50 -77.00-150.00   78
 28  ω    -85.00 -60.00   0.50    1.00    --  -98.50 -77.00-180.00   50
 29  ω    -95.00 -60.00   0.50    1.00    --  -98.50 -77.00 -90.00   70
 30  ω   -103.00 -65.00   0.50    1.00    --  -98.50 -64.00 -36.25   76
 31  ω    -97.00 -62.00   0.50    1.00    --  -98.50 -72.00 -13.86   70
 32  ω    -99.00 -58.00   0.50    1.00    --  -98.50 -82.00  62.15   82
 33  ω    -85.00 -59.00   0.50    1.00    --  -98.50 -79.00  90.21   52
 34  ω    -89.00 -59.00   0.50    1.00    --  -98.50 -79.00  85.38   60
 35  ω    -93.00 -62.00   0.50    1.00    --  -98.50 -72.00 156.37   62
 36  ω    -93.00 -60.00   0.50    1.00    --  -98.50 -77.00 150.00   66
 37  ω   -109.00 -72.00   0.50    0.05    --  -37.97-128.00  20.00   74
 38  ω   -114.00  -8.00   0.50    0.05    --  -37.97 -57.00  30.00  212
 39  ω   -112.00 -64.00   0.50    0.05    --  -37.97-142.00-150.00   96
 40  ω   -117.00 -87.00   0.50    0.05    --  -37.97 -77.00-120.00   60
 41  ω   -115.00 -54.00   0.50    0.05    --  -37.97 -57.00 -90.00  122
 42  ω   -115.00 -35.00   0.50    0.05    --  -37.97 -57.00-180.00  160
 43  ω   -115.00 -61.00   0.50    1.00    --  -98.50 -74.00-136.22  108
 44  ω   -117.00 -91.00   0.50    0.05    --  -37.97 -77.00   0.00   52
 45  ω   -147.00 -60.00   0.50    1.00    --  -98.50 -77.00-120.00  174
 46  ω   -139.00 -91.00   0.50    1.00    --  -98.50 -81.00 -96.00   96
 47  ω   -137.00 -65.00   0.50    1.00    --  -98.50 -66.00  -1.76  144
 48  ω   -119.00 -61.00   0.50    1.00    --  -98.50 -77.00 120.00  116
 49  ω   -114.00  -1.00   0.50    0.05    --  -37.97 -77.00 150.00  226
 50  ω   -137.00-111.00   0.50    1.00    --  -98.50 -79.00  90.21   52
 51  ω   -139.00-113.00   0.50    1.00    --  -98.50 -82.00  62.15   52
 52  ω   -146.00 -58.00   0.50    1.00    --  -98.50 -83.00 145.16  176
 53  ω   -152.00 -59.00   0.50    1.00    --  -98.50 -81.00 109.71  186
 54  ω   -149.00-105.00   0.50    1.00    --  -98.50 -77.00 150.00   88
 55  ω   -150.00 -61.00   0.50    1.00    --  -98.50 -74.00  36.27  178
 56  ω   -153.00-128.00   0.50    1.00    --  -98.50-142.00-150.00   50
 57  ω   -173.00-127.00   0.50    1.00    --  -98.50 -74.00-136.22   92
 58  ω   -158.00 -64.00   0.50    1.00    --  -98.50 -68.00 -85.87  188
 59  ω   -157.00-131.00   0.50    1.00    --  -98.50 -64.00 -36.25   52
 60  ω   -169.00-116.00   0.50    1.00    --  -98.50 -83.00  32.34  106
 61  ω   -170.00 -85.00   0.50    1.00    --  -98.50-128.00  20.00  170
 62  ω   -174.00-134.00   0.50    1.00    --  -98.50 -77.00 120.00   80
 63  ω   -165.00 -99.00   0.50    1.00    --  -98.50 -79.00  85.38  132
 64  ω   -176.00-151.00   0.50    1.00    --  -98.50 -83.00 145.16   50
 65  ω   -176.00-151.00   0.50    1.00    --  -98.50 -82.00  62.15   50
 66  ω   -174.00 -72.00   0.50    1.00    --  -98.50 -61.00  60.00  204
 67  ω   -170.00-145.00   0.50    1.00    --  -98.50 -77.00-150.00   50
 68  ω   -149.00 -66.00   0.50    1.00    --  -98.50 -61.00-180.00  166
 69  ω   -165.00 -95.00   0.50    1.00    --  -98.50 -77.00-180.00  140
 70  ω   -171.00-113.00   0.50    1.00    --  -98.50 -77.00 -30.00  116
 71  ω   -169.00-143.00   0.50    1.00    --  -98.50 -77.00 -60.00   52
 72  ω   -172.00-103.00   0.50    1.00    --  -98.50 -71.00 -52.07  138
 73  ω    -62.00 -37.00   0.50   10.00    --    0.00 128.00  94.00   50
 74  ω    -68.00 -43.00   0.50    0.05    --  -37.97 128.00  94.00   50
 75  ω    -70.00 -45.00   0.50   10.00    --    0.00 142.00 -94.00   50
 76  ω    101.00 175.00   0.50    1.00    --  112.45 111.00 150.00  148
 77  ω    110.00 135.00   0.50    1.00    --  112.45 128.00  94.00   50
 78  ω     85.00 131.00   0.50    1.00    --  112.45 142.00 -94.00   92
 79  ω    -84.00 -59.00   0.50    0.05    --  -37.97 142.00 -94.00   50
;
_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        -0.2153783000
_diffrn_orient_matrix_UB_12        0.0353121000
_diffrn_orient_matrix_UB_13        -0.0535455000
_diffrn_orient_matrix_UB_21        0.1385707000
_diffrn_orient_matrix_UB_22        0.0554682000
_diffrn_orient_matrix_UB_23        0.0236814000
_diffrn_orient_matrix_UB_31        0.0252001000
_diffrn_orient_matrix_UB_32        -0.0033734000
_diffrn_orient_matrix_UB_33        -0.1716107000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage           0.911
_reflns_Friedel_fraction_full      0.996
_reflns_Friedel_fraction_max       0.922
_reflns_number_gt                  4671
_reflns_number_total               4681
_reflns_odcompleteness_completeness  99.96
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_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 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection         'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction          'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics      'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.298
_refine_diff_density_min           -0.183
_refine_diff_density_rms           0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 2211 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.005(6)
_refine_ls_extinction_coef         .
_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       300
_refine_ls_number_reflns           4681
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0263
_refine_ls_R_factor_gt             0.0261
_refine_ls_restrained_S_all        1.036
_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)+(0.0426P)²+0.2752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0688
_refine_ls_wR_factor_ref           0.0690
_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:
 C00K(H00B,H00F), C00R(H00R,H00S), C00S(H00T,H00U), C00T(H00V,H00W)
2.b Aromatic/amide H refined with riding coordinates:
 C005(H005), C007(H007), C009(H009), C00A(H00A), C00C(H00C), C00D(H00D),
 C00E(H00E), C00I(H00I), C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q),
 C00U(H00X), C00V(H00Y), C00W(H00Z), C00X(H00)
2.c Idealised Me refined as rotating group:
 C00L(H00G,H00H,H00J), C00P(H00K,H00L,H00P)
;
_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
 P001 P 0.37706(7) 0.40460(2) 0.55186(5) 0.01898(12) Uani 1 1 d . . . . .
 O002 O 0.7771(2) 0.70036(6) 0.96421(16) 0.0242(3) Uani 1 1 d . . . . .
 N003 N 0.4925(3) 0.65117(8) 1.02120(18) 0.0183(3) Uani 1 1 d . . . . .
 C004 C 0.5918(3) 0.35044(8) 0.6228(2) 0.0207(4) Uani 1 1 d . . . . .
 C005 C 0.7161(3) 0.57059(8) 0.7855(2) 0.0190(4) Uani 1 1 d . . . . .
 H005 H 0.785003 0.603416 0.833510 0.023 Uiso 1 1 calc R U . . .
 C006 C 0.4949(3) 0.57423(8) 0.6909(2) 0.0168(4) Uani 1 1 d . . . . .
 C007 C 0.8288(3) 0.51989(9) 0.8069(2) 0.0210(4) Uani 1 1 d . . . . .
 H007 H 0.972082 0.518588 0.870745 0.025 Uiso 1 1 calc R U . . .
 C008 C 0.3684(3) 0.62667(8) 0.6698(2) 0.0173(4) Uani 1 1 d . . . . .
 C009 C 0.0604(3) 0.57561(9) 0.5006(2) 0.0205(4) Uani 1 1 d . . . . .
 H009 H -0.083571 0.576617 0.437840 0.025 Uiso 1 1 calc R U . . .
 C00A C 0.7312(3) 0.46950(9) 0.7336(2) 0.0213(4) Uani 1 1 d . . . . .
 H00A H 0.810526 0.435351 0.749739 0.026 Uiso 1 1 calc R U . . .
 C00B C 0.3965(3) 0.52293(8) 0.6162(2) 0.0170(3) Uani 1 1 d . . . . .
 C00C C 0.5676(4) 0.31813(9) 0.7528(2) 0.0252(4) Uani 1 1 d . . . . .
 H00C H 0.442393 0.323088 0.794687 0.030 Uiso 1 1 calc R U . . .
 C00D C 0.1572(3) 0.62597(8) 0.5736(2) 0.0195(4) Uani 1 1 d . . . . .
 H00D H 0.076216 0.659851 0.556439 0.023 Uiso 1 1 calc R U . . .
 C00E C 0.1754(3) 0.52529(9) 0.5209(2) 0.0199(4) Uani 1 1 d . . . . .
 H00E H 0.109136 0.492282 0.472127 0.024 Uiso 1 1 calc R U . . .
 C00F C 0.3805(4) 0.41189(9) 0.3426(2) 0.0246(4) Uani 1 1 d . . . . .
 C00G C 0.4674(3) 0.68304(8) 0.7447(2) 0.0191(4) Uani 1 1 d . . . . .
 C00H C 0.5200(3) 0.47030(8) 0.6387(2) 0.0181(4) Uani 1 1 d . . . . .
 C00I C 0.7779(3) 0.34151(9) 0.5598(2) 0.0234(4) Uani 1 1 d . . . . .
 H00I H 0.794545 0.362368 0.472360 0.028 Uiso 1 1 calc R U . . .
 C00J C 0.5926(3) 0.67790(8) 0.9181(2) 0.0182(4) Uani 1 1 d . . . . .
 C00K C 0.6109(3) 0.64769(9) 1.1879(2) 0.0215(4) Uani 1 1 d . . . . .
 H00B H 0.613974 0.684612 1.238929 0.026 Uiso 1 1 calc R U . . .
 H00F H 0.763111 0.634457 1.197784 0.026 Uiso 1 1 calc R U . . .
 C00L C 0.2903(4) 0.73016(9) 0.7441(2) 0.0243(4) Uani 1 1 d . . . . .
 H00G H 0.220121 0.739830 0.637476 0.037 Uiso 1 1 calc R U . . .
 H00H H 0.361413 0.763460 0.797301 0.037 Uiso 1 1 calc R U . . .
 H00J H 0.179653 0.716420 0.797194 0.037 Uiso 1 1 calc R U . . .
 C00M C 0.9393(3) 0.30161(9) 0.6267(3) 0.0261(4) Uani 1 1 d . . . . .
 H00M H 1.063269 0.295901 0.583939 0.031 Uiso 1 1 calc R U . . .
 C00N C 0.5335(5) 0.44452(10) 0.2854(3) 0.0342(5) Uani 1 1 d . . . . .
 H00N H 0.647134 0.463654 0.354913 0.041 Uiso 1 1 calc R U . . .
 C00O C 0.2138(5) 0.38308(11) 0.2356(3) 0.0380(5) Uani 1 1 d . . . . .
 H00O H 0.110886 0.360874 0.272562 0.046 Uiso 1 1 calc R U . . .
 C00P C 0.6297(4) 0.70604(9) 0.6473(2) 0.0260(4) Uani 1 1 d . . . . .
 H00K H 0.743827 0.678135 0.645941 0.039 Uiso 1 1 calc R U . . .
 H00L H 0.697290 0.740772 0.693867 0.039 Uiso 1 1 calc R U . . .
 H00P H 0.548913 0.713515 0.541540 0.039 Uiso 1 1 calc R U . . .
 C00Q C 0.9158(4) 0.27036(9) 0.7569(3) 0.0292(5) Uani 1 1 d . . . . .
 H00Q H 1.024296 0.243911 0.802092 0.035 Uiso 1 1 calc R U . . .
 C00R C 0.4763(4) 0.60500(10) 1.2584(2) 0.0291(5) Uani 1 1 d . . . . .
 H00R H 0.535944 0.566703 1.255911 0.035 Uiso 1 1 calc R U . . .
 H00S H 0.476332 0.614879 1.366448 0.035 Uiso 1 1 calc R U . . .
 C00S C 0.2793(3) 0.61999(10) 0.9921(2) 0.0242(4) Uani 1 1 d . . . . .
 H00T H 0.288959 0.584376 0.937054 0.029 Uiso 1 1 calc R U . . .
 H00U H 0.158908 0.642894 0.930975 0.029 Uiso 1 1 calc R U . . .
 C00T C 0.2446(4) 0.60912(11) 1.1556(3) 0.0298(5) Uani 1 1 d . . . . .
 H00V H 0.162400 0.640282 1.189393 0.036 Uiso 1 1 calc R U . . .
 H00W H 0.162954 0.573821 1.158769 0.036 Uiso 1 1 calc R U . . .
 C00U C 0.7302(4) 0.27863(10) 0.8194(3) 0.0306(5) Uani 1 1 d . . . . .
 H00X H 0.714297 0.257583 0.906672 0.037 Uiso 1 1 calc R U . . .
 C00V C 0.5165(6) 0.44862(11) 0.1231(3) 0.0496(7) Uani 1 1 d . . . . .
 H00Y H 0.618347 0.470747 0.084860 0.060 Uiso 1 1 calc R U . . .
 C00W C 0.1991(6) 0.38705(13) 0.0751(3) 0.0543(8) Uani 1 1 d . . . . .
 H00Z H 0.087497 0.367431 0.005061 0.065 Uiso 1 1 calc R U . . .
 C00X C 0.3493(7) 0.41996(13) 0.0197(3) 0.0566(9) Uani 1 1 d . . . . .
 H00 H 0.338437 0.422977 -0.088108 0.068 Uiso 1 1 calc R U . . .


_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
 P001 C004 1.834(2) . ?
 P001 C00F 1.838(2) . ?
 P001 C00H 1.8460(19) . ?
 O002 C00J 1.232(2) . ?
 N003 C00J 1.351(3) . ?
 N003 C00K 1.474(2) . ?
 N003 C00S 1.471(3) . ?
 C004 C00C 1.398(3) . ?
 C004 C00I 1.391(3) . ?
 C005 H005 0.9300 . ?
 C005 C006 1.425(3) . ?
 C005 C007 1.365(3) . ?
 C006 C008 1.442(3) . ?
 C006 C00B 1.433(3) . ?
 C007 H007 0.9300 . ?
 C007 C00A 1.409(3) . ?
 C008 C00D 1.378(3) . ?
 C008 C00G 1.535(3) . ?
 C009 H009 0.9300 . ?
 C009 C00D 1.406(3) . ?
 C009 C00E 1.364(3) . ?
 C00A H00A 0.9300 . ?
 C00A C00H 1.373(3) . ?
 C00B C00E 1.425(3) . ?
 C00B C00H 1.436(3) . ?
 C00C H00C 0.9300 . ?
 C00C C00U 1.389(3) . ?
 C00D H00D 0.9300 . ?
 C00E H00E 0.9300 . ?
 C00F C00N 1.387(3) . ?
 C00F C00O 1.394(3) . ?
 C00G C00J 1.539(3) . ?
 C00G C00L 1.548(3) . ?
 C00G C00P 1.545(3) . ?
 C00I H00I 0.9300 . ?
 C00I C00M 1.391(3) . ?
 C00K H00B 0.9700 . ?
 C00K H00F 0.9700 . ?
 C00K C00R 1.513(3) . ?
 C00L H00G 0.9600 . ?
 C00L H00H 0.9600 . ?
 C00L H00J 0.9600 . ?
 C00M H00M 0.9300 . ?
 C00M C00Q 1.385(3) . ?
 C00N H00N 0.9300 . ?
 C00N C00V 1.399(3) . ?
 C00O H00O 0.9300 . ?
 C00O C00W 1.386(4) . ?
 C00P H00K 0.9600 . ?
 C00P H00L 0.9600 . ?
 C00P H00P 0.9600 . ?
 C00Q H00Q 0.9300 . ?
 C00Q C00U 1.383(4) . ?
 C00R H00R 0.9700 . ?
 C00R H00S 0.9700 . ?
 C00R C00T 1.505(3) . ?
 C00S H00T 0.9700 . ?
 C00S H00U 0.9700 . ?
 C00S C00T 1.509(3) . ?
 C00T H00V 0.9700 . ?
 C00T H00W 0.9700 . ?
 C00U H00X 0.9300 . ?
 C00V H00Y 0.9300 . ?
 C00V C00X 1.379(5) . ?
 C00W H00Z 0.9300 . ?
 C00W C00X 1.371(5) . ?
 C00X H00 0.9300 . ?

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
 C004 P001 C00F 103.37(9) . . ?
 C004 P001 C00H 101.37(9) . . ?
 C00F P001 C00H 102.67(9) . . ?
 C00J N003 C00K 118.97(17) . . ?
 C00J N003 C00S 129.45(17) . . ?
 C00S N003 C00K 111.45(15) . . ?
 C00C C004 P001 116.60(16) . . ?
 C00I C004 P001 124.27(15) . . ?
 C00I C004 C00C 119.08(19) . . ?
 C006 C005 H005 119.3 . . ?
 C007 C005 H005 119.3 . . ?
 C007 C005 C006 121.32(18) . . ?
 C005 C006 C008 122.76(17) . . ?
 C005 C006 C00B 117.57(17) . . ?
 C00B C006 C008 119.66(16) . . ?
 C005 C007 H007 119.6 . . ?
 C005 C007 C00A 120.89(17) . . ?
 C00A C007 H007 119.6 . . ?
 C006 C008 C00G 121.76(16) . . ?
 C00D C008 C006 118.31(17) . . ?
 C00D C008 C00G 119.86(17) . . ?
 C00D C009 H009 119.7 . . ?
 C00E C009 H009 119.7 . . ?
 C00E C009 C00D 120.70(17) . . ?
 C007 C00A H00A 119.7 . . ?
 C00H C00A C007 120.69(18) . . ?
 C00H C00A H00A 119.7 . . ?
 C006 C00B C00H 120.02(16) . . ?
 C00E C00B C006 118.81(17) . . ?
 C00E C00B C00H 121.17(18) . . ?
 C004 C00C H00C 120.0 . . ?
 C00U C00C C004 120.1(2) . . ?
 C00U C00C H00C 120.0 . . ?
 C008 C00D C009 122.03(17) . . ?
 C008 C00D H00D 119.0 . . ?
 C009 C00D H00D 119.0 . . ?
 C009 C00E C00B 120.47(18) . . ?
 C009 C00E H00E 119.8 . . ?
 C00B C00E H00E 119.8 . . ?
 C00N C00F P001 124.60(17) . . ?
 C00N C00F C00O 118.7(2) . . ?
 C00O C00F P001 116.65(18) . . ?
 C008 C00G C00J 114.41(15) . . ?
 C008 C00G C00L 113.55(16) . . ?
 C008 C00G C00P 107.95(15) . . ?
 C00J C00G C00L 104.74(15) . . ?
 C00J C00G C00P 109.01(16) . . ?
 C00P C00G C00L 106.87(16) . . ?
 C00A C00H P001 122.27(15) . . ?
 C00A C00H C00B 119.49(17) . . ?
 C00B C00H P001 118.02(14) . . ?
 C004 C00I H00I 119.8 . . ?
 C00M C00I C004 120.43(19) . . ?
 C00M C00I H00I 119.8 . . ?
 O002 C00J N003 120.18(18) . . ?
 O002 C00J C00G 120.48(17) . . ?
 N003 C00J C00G 119.24(17) . . ?
 N003 C00K H00B 110.9 . . ?
 N003 C00K H00F 110.9 . . ?
 N003 C00K C00R 104.10(16) . . ?
 H00B C00K H00F 109.0 . . ?
 C00R C00K H00B 110.9 . . ?
 C00R C00K H00F 110.9 . . ?
 C00G C00L H00G 109.5 . . ?
 C00G C00L H00H 109.5 . . ?
 C00G C00L H00J 109.5 . . ?
 H00G C00L H00H 109.5 . . ?
 H00G C00L H00J 109.5 . . ?
 H00H C00L H00J 109.5 . . ?
 C00I C00M H00M 119.9 . . ?
 C00Q C00M C00I 120.1(2) . . ?
 C00Q C00M H00M 119.9 . . ?
 C00F C00N H00N 120.0 . . ?
 C00F C00N C00V 119.9(3) . . ?
 C00V C00N H00N 120.0 . . ?
 C00F C00O H00O 119.5 . . ?
 C00W C00O C00F 121.0(3) . . ?
 C00W C00O H00O 119.5 . . ?
 C00G C00P H00K 109.5 . . ?
 C00G C00P H00L 109.5 . . ?
 C00G C00P H00P 109.5 . . ?
 H00K C00P H00L 109.5 . . ?
 H00K C00P H00P 109.5 . . ?
 H00L C00P H00P 109.5 . . ?
 C00M C00Q H00Q 120.1 . . ?
 C00U C00Q C00M 119.8(2) . . ?
 C00U C00Q H00Q 120.1 . . ?
 C00K C00R H00R 110.9 . . ?
 C00K C00R H00S 110.9 . . ?
 H00R C00R H00S 108.9 . . ?
 C00T C00R C00K 104.22(17) . . ?
 C00T C00R H00R 110.9 . . ?
 C00T C00R H00S 110.9 . . ?
 N003 C00S H00T 111.1 . . ?
 N003 C00S H00U 111.1 . . ?
 N003 C00S C00T 103.29(16) . . ?
 H00T C00S H00U 109.1 . . ?
 C00T C00S H00T 111.1 . . ?
 C00T C00S H00U 111.1 . . ?
 C00R C00T C00S 104.97(17) . . ?
 C00R C00T H00V 110.8 . . ?
 C00R C00T H00W 110.8 . . ?
 C00S C00T H00V 110.8 . . ?
 C00S C00T H00W 110.8 . . ?
 H00V C00T H00W 108.8 . . ?
 C00C C00U H00X 119.8 . . ?
 C00Q C00U C00C 120.5(2) . . ?
 C00Q C00U H00X 119.8 . . ?
 C00N C00V H00Y 119.9 . . ?
 C00X C00V C00N 120.2(3) . . ?
 C00X C00V H00Y 119.9 . . ?
 C00O C00W H00Z 120.1 . . ?
 C00X C00W C00O 119.8(3) . . ?
 C00X C00W H00Z 120.1 . . ?
 C00V C00X H00 119.9 . . ?
 C00W C00X C00V 120.3(2) . . ?
 C00W C00X H00 119.9 . . ?

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
 P001 C004 C00C C00U -176.15(17) . . . . ?
 P001 C004 C00I C00M 176.34(15) . . . . ?
 P001 C00F C00N C00V -177.89(19) . . . . ?
 P001 C00F C00O C00W 178.4(2) . . . . ?
 N003 C00K C00R C00T -26.4(2) . . . . ?
 N003 C00S C00T C00R -29.7(2) . . . . ?
 C004 P001 C00F C00N -81.1(2) . . . . ?
 C004 P001 C00F C00O 100.12(18) . . . . ?
 C004 P001 C00H C00A -1.90(18) . . . . ?
 C004 P001 C00H C00B -176.37(14) . . . . ?
 C004 C00C C00U C00Q -0.8(3) . . . . ?
 C004 C00I C00M C00Q 0.0(3) . . . . ?
 C005 C006 C008 C00D 178.79(17) . . . . ?
 C005 C006 C008 C00G 1.8(3) . . . . ?
 C005 C006 C00B C00E -179.97(16) . . . . ?
 C005 C006 C00B C00H 0.4(2) . . . . ?
 C005 C007 C00A C00H 0.1(3) . . . . ?
 C006 C005 C007 C00A 1.2(3) . . . . ?
 C006 C008 C00D C009 2.1(3) . . . . ?
 C006 C008 C00G C00J -45.2(2) . . . . ?
 C006 C008 C00G C00L -165.40(16) . . . . ?
 C006 C008 C00G C00P 76.3(2) . . . . ?
 C006 C00B C00E C009 0.4(3) . . . . ?
 C006 C00B C00H P001 175.43(13) . . . . ?
 C006 C00B C00H C00A 0.8(3) . . . . ?
 C007 C005 C006 C008 178.00(17) . . . . ?
 C007 C005 C006 C00B -1.4(3) . . . . ?
 C007 C00A C00H P001 -175.43(15) . . . . ?
 C007 C00A C00H C00B -1.0(3) . . . . ?
 C008 C006 C00B C00E 0.6(2) . . . . ?
 C008 C006 C00B C00H -179.00(16) . . . . ?
 C008 C00G C00J O002 133.78(19) . . . . ?
 C008 C00G C00J N003 -49.9(2) . . . . ?
 C00B C006 C008 C00D -1.9(2) . . . . ?
 C00B C006 C008 C00G -178.83(16) . . . . ?
 C00C C004 C00I C00M -1.0(3) . . . . ?
 C00D C008 C00G C00J 137.86(17) . . . . ?
 C00D C008 C00G C00L 17.7(2) . . . . ?
 C00D C008 C00G C00P -100.6(2) . . . . ?
 C00D C009 C00E C00B -0.2(3) . . . . ?
 C00E C009 C00D C008 -1.1(3) . . . . ?
 C00E C00B C00H P001 -4.2(2) . . . . ?
 C00E C00B C00H C00A -178.84(17) . . . . ?
 C00F P001 C004 C00C -153.56(15) . . . . ?
 C00F P001 C004 C00I 29.07(19) . . . . ?
 C00F P001 C00H C00A -108.57(16) . . . . ?
 C00F P001 C00H C00B 76.97(15) . . . . ?
 C00F C00N C00V C00X -0.5(4) . . . . ?
 C00F C00O C00W C00X -0.4(4) . . . . ?
 C00G C008 C00D C009 179.13(16) . . . . ?
 C00H P001 C004 C00C 100.33(16) . . . . ?
 C00H P001 C004 C00I -77.05(17) . . . . ?
 C00H P001 C00F C00N 24.0(2) . . . . ?
 C00H P001 C00F C00O -154.75(17) . . . . ?
 C00H C00B C00E C009 -179.96(17) . . . . ?
 C00I C004 C00C C00U 1.4(3) . . . . ?
 C00I C00M C00Q C00U 0.5(3) . . . . ?
 C00J N003 C00K C00R -168.03(18) . . . . ?
 C00J N003 C00S C00T -171.0(2) . . . . ?
 C00K N003 C00J O002 -2.1(3) . . . . ?
 C00K N003 C00J C00G -178.45(16) . . . . ?
 C00K N003 C00S C00T 13.3(2) . . . . ?
 C00K C00R C00T C00S 35.3(2) . . . . ?
 C00L C00G C00J O002 -101.3(2) . . . . ?
 C00L C00G C00J N003 75.1(2) . . . . ?
 C00M C00Q C00U C00C -0.1(3) . . . . ?
 C00N C00F C00O C00W -0.4(4) . . . . ?
 C00N C00V C00X C00W -0.3(5) . . . . ?
 C00O C00F C00N C00V 0.8(3) . . . . ?
 C00O C00W C00X C00V 0.7(5) . . . . ?
 C00P C00G C00J O002 12.8(2) . . . . ?
 C00P C00G C00J N003 -170.83(17) . . . . ?
 C00S N003 C00J O002 -177.5(2) . . . . ?
 C00S N003 C00J C00G 6.2(3) . . . . ?
 C00S N003 C00K C00R 8.2(2) . . . . ?

_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  1.306
_oxdiff_exptl_absorpt_empirical_full_min  0.847
