data_zzn083101
_audit_creation_date              2017-09-04
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.09.16 svn.r3215 for OlexSys, GUI svn.r5097)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_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. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          '0.13(C19 H17 N O4)'
_chemical_formula_sum             'C2.53 H2 N0.13 O0.53'
_chemical_formula_weight          42.84
_chemical_absolute_configuration  rm
_chemical_melting_point           ?
_chemical_oxdiff_formula          'C1 H1 N1 O1'
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'

_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       'orthorhombic'
_space_group_IT_number            19
_space_group_name_H-M_alt         'P 21 21 21'
_space_group_name_Hall            'P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, y+1/2, -z+1/2'

_cell_length_a                    6.50908(6)
_cell_length_b                    8.44660(10)
_cell_length_c                    29.2131(3)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      1606.12(3)
_cell_formula_units_Z             30
_cell_measurement_reflns_used     11762
_cell_measurement_temperature     99.97(15)
_cell_measurement_theta_max       72.8800
_cell_measurement_theta_min       4.4920
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.774
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.86300
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             colorless
_exptl_crystal_density_diffrn     1.329
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        block
_exptl_crystal_F_000              672
_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   0.0219
_diffrn_reflns_av_unetI/netI      0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max        8
_diffrn_reflns_limit_h_min        -8
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_l_max        36
_diffrn_reflns_limit_l_min        -36
_diffrn_reflns_number             14590
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full         67.684
_diffrn_reflns_theta_max          72.999
_diffrn_reflns_theta_min          5.452
_diffrn_ambient_environment       N~2~
_diffrn_ambient_temperature       99.97(15)
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  8.0243
_diffrn_detector_type             EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -64.00  31.00   1.00    1.00    --  -37.03  77.00-180.00   95
  2  ω   -105.00 -10.00   1.00    1.00    --  -37.03 -77.00  60.00   95
  3  ω    -30.00  54.00   1.00    1.00    --   37.03 -57.00  90.00   84
  4  ω     24.00  91.00   1.00    1.00    --   37.03-126.00 -30.00   67
  5  ω    101.00 178.00   1.00    1.00    --  110.47  93.00  82.00   77
  6  ω    101.00 178.00   1.00    1.00    --  110.47 112.00  60.00   77
  7  ω     93.00 178.00   1.00    1.00    --  110.47  45.00-150.00   85
  8  ω     41.00 116.00   1.00    1.00    --  110.47-112.00  60.00   75
  9  ω     89.00 178.00   1.00    1.00    --  110.47  30.00-120.00   89
 10  ω     93.00 178.00   1.00    1.00    --  110.47  45.00  30.00   85
 11  ω   -105.00 -10.00   1.00    1.00    --  -37.03 -77.00 -30.00   95
 12  ω   -104.00 -20.00   1.00    1.00    --  -37.03 -57.00 120.00   84
 13  ω   -105.00 -10.00   1.00    1.00    --  -37.03 -77.00-120.00   95
 14  ω     43.00 137.00   1.00    1.00    --  110.47 -77.00  90.00   94
 15  ω     93.00 178.00   1.00    1.00    --  110.47  45.00 150.00   85
 16  ω     89.00 178.00   1.00    1.00    --  110.47  30.00   0.00   89
 17  ω     41.00 109.00   1.00    1.00    --  110.47 -95.00-120.00   68
 18  ω     89.00 178.00   1.00    1.00    --  110.47  30.00  90.00   89
 19  ω     92.00 177.00   1.00    1.00    --  110.47  61.00 -60.00   85
 20  ω    -54.00  30.00   1.00    1.00    --  -37.03  57.00 -90.00   84
 21  ω   -104.00 -20.00   1.00    1.00    --  -37.03 -57.00 150.00   84
 22  ω    -30.00  54.00   1.00    1.00    --   37.03 -57.00   0.00   84
 23  ω     44.00  73.00   1.00    1.00    --  110.47 -61.00 -30.00   29
 24  ω     93.00 178.00   1.00    1.00    --  110.47  45.00 -90.00   85
;
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11       0.1951315000
_diffrn_orient_matrix_UB_12       -0.0690150000
_diffrn_orient_matrix_UB_13       -0.0222118000
_diffrn_orient_matrix_UB_21       0.0991548000
_diffrn_orient_matrix_UB_22       -0.0170462000
_diffrn_orient_matrix_UB_23       0.0476414000
_diffrn_orient_matrix_UB_31       -0.0900799000
_diffrn_orient_matrix_UB_32       -0.1679462000
_diffrn_orient_matrix_UB_33       0.0042648000
_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          0.690
_reflns_Friedel_fraction_full     1.000
_reflns_Friedel_fraction_max      0.980
_reflns_number_gt                 3161
_reflns_number_total              3172
_reflns_odcompleteness_completeness 99.83
_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 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction         'CrysAlisPro 1.171.39.29c (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     'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max          0.187
_refine_diff_density_min          -0.222
_refine_diff_density_rms          0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 1266 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.05(5)
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.263
_refine_ls_hydrogen_treatment     mixed
_refine_ls_matrix_type            full
_refine_ls_number_parameters      222
_refine_ls_number_reflns          3172
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0403
_refine_ls_R_factor_gt            0.0402
_refine_ls_restrained_S_all       1.263
_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)+(0.0187P)²+1.2481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0996
_refine_ls_wR_factor_ref          0.0996
_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 Ternary CH refined with riding coordinates:
 C5AA(H5AA), C4BA(H4BA)
2.b Secondary CH2 refined with riding coordinates:
 C0AA(H0AA,H0AB)
2.c Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C3AA(H3AA), C4AA(H4AA), C6AA(H6AA), C9AA(H9AA), C0BA(H0BA),
 C3BA(H3BA), C6BA(H6BA), C7BA(H7BA)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens    mixed
_atom_sites_solution_primary      ?
_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
 O0AA O -0.3305(3) -0.8623(2) -0.05031(7) 0.0256(5) Uani 1 1 d . . . . .
 O8BA O -0.7573(3) -1.1068(2) -0.07508(7) 0.0219(4) Uani 1 1 d . . . . .
 O1AA O -1.1385(4) -0.6294(3) -0.15260(8) 0.0310(5) Uani 1 1 d . . . . .
 C1AA C -0.6206(5) -1.3748(4) -0.07210(10) 0.0259(7) Uani 1 1 d . . . . .
 H1AA H -0.7459 -1.4220 -0.0790 0.031 Uiso 1 1 calc R . . . .
 C2AA C -0.5988(5) -1.2116(3) -0.06874(9) 0.0198(6) Uani 1 1 d . . . . .
 C3AA C -0.7473(5) -1.1022(4) -0.17644(11) 0.0272(7) Uani 1 1 d . . . . .
 H3AA H -0.8782 -1.1149 -0.1643 0.033 Uiso 1 1 calc R . . . .
 N2AA N -0.9213(4) -0.7396(3) -0.07431(9) 0.0244(6) Uani 1 1 d . . . . .
 C4AA C -0.2552(6) -1.3941(4) -0.05386(11) 0.0298(7) Uani 1 1 d . . . . .
 H4AA H -0.1408 -1.4580 -0.0491 0.036 Uiso 1 1 calc R . . . .
 C5AA C -0.6847(5) -0.8713(3) -0.12195(9) 0.0197(6) Uani 1 1 d . . . . .
 H5AA H -0.5912 -0.7804 -0.1224 0.024 Uiso 1 1 calc R . . . .
 O3AA O -0.8130(4) -0.6064(3) -0.17731(9) 0.0425(7) Uani 1 1 d . . . . .
 C6AA C -0.4270(5) -0.9636(4) -0.17937(10) 0.0236(6) Uani 1 1 d . . . . .
 H6AA H -0.3412 -0.8831 -0.1691 0.028 Uiso 1 1 calc R . . . .
 C7AA C -0.6215(5) -0.9801(3) -0.16065(9) 0.0202(6) Uani 1 1 d . . . . .
 C8AA C -0.9407(5) -0.6716(3) -0.15432(10) 0.0238(6) Uani 1 1 d . . . . .
 C9AA C -0.3586(6) -1.0662(4) -0.21339(10) 0.0281(7) Uani 1 1 d . . . . .
 H9AA H -0.2281 -1.0535 -0.2258 0.034 Uiso 1 1 calc R . . . .
 C0BA C -0.6783(6) -1.2050(4) -0.21025(11) 0.0328(8) Uani 1 1 d . . . . .
 H0BA H -0.7630 -1.2863 -0.2205 0.039 Uiso 1 1 calc R . . . .
 C1BA C -0.4139(5) -1.1410(3) -0.05824(9) 0.0205(6) Uani 1 1 d . . . . .
 C2BA C -0.6684(5) -0.9486(3) -0.07356(10) 0.0193(6) Uani 1 1 d . . . . .
 C3BA C -0.4842(6) -1.1869(4) -0.22878(11) 0.0295(7) Uani 1 1 d . . . . .
 H3BA H -0.4384 -1.2556 -0.2515 0.035 Uiso 1 1 calc R . . . .
 C4BA C -0.9030(5) -0.8063(3) -0.12098(10) 0.0224(6) Uani 1 1 d . . . . .
 H4BA H -1.0032 -0.8914 -0.1256 0.027 Uiso 1 1 calc R . . . .
 C5BA C -0.4486(5) -0.9712(3) -0.05875(9) 0.0207(6) Uani 1 1 d . . . . .
 C6BA C -0.4447(6) -1.4629(4) -0.06456(11) 0.0289(7) Uani 1 1 d . . . . .
 H6BA H -0.4527 -1.5725 -0.0667 0.035 Uiso 1 1 calc R . . . .
 C0AA C -0.7976(5) -0.8397(4) -0.04339(10) 0.0256(7) Uani 1 1 d . . . . .
 H0AA H -0.8864 -0.9016 -0.0236 0.031 Uiso 1 1 calc R . . . .
 H0AB H -0.7094 -0.7745 -0.0244 0.031 Uiso 1 1 calc R . . . .
 C7BA C -0.2375(5) -1.2317(4) -0.05030(10) 0.0235(6) Uani 1 1 d . . . . .
 H7BA H -0.1129 -1.1843 -0.0429 0.028 Uiso 1 1 calc R . . . .
 C1 C -1.1971(6) -0.4909(4) -0.17883(12) 0.0359(8) Uani 1 1 d . . . . .
 H1A H -1.1573 -0.5051 -0.2102 0.054 Uiso 1 1 calc GR . . . .
 H1B H -1.1296 -0.3992 -0.1665 0.054 Uiso 1 1 calc GR . . . .
 H1C H -1.3432 -0.4768 -0.1771 0.054 Uiso 1 1 calc GR . . . .
 H2AA H -1.052(6) -0.742(4) -0.0672(12) 0.027(9) Uiso 1 1 d . . . . .


_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
 O0AA C5BA 1.224(4) . ?
 O8BA C2AA 1.372(4) . ?
 O8BA C2BA 1.457(3) . ?
 O1AA C8AA 1.337(4) . ?
 O1AA C1 1.450(4) . ?
 C1AA H1AA 0.9300 . ?
 C1AA C2AA 1.390(4) . ?
 C1AA C6BA 1.383(5) . ?
 C2AA C1BA 1.378(4) . ?
 C3AA H3AA 0.9300 . ?
 C3AA C7AA 1.395(4) . ?
 C3AA C0BA 1.390(4) . ?
 N2AA C4BA 1.480(4) . ?
 N2AA C0AA 1.477(4) . ?
 N2AA H2AA 0.88(4) . ?
 C4AA H4AA 0.9300 . ?
 C4AA C6BA 1.399(5) . ?
 C4AA C7BA 1.381(4) . ?
 C5AA H5AA 0.9800 . ?
 C5AA C7AA 1.514(4) . ?
 C5AA C2BA 1.561(4) . ?
 C5AA C4BA 1.524(4) . ?
 O3AA C8AA 1.202(4) . ?
 C6AA H6AA 0.9300 . ?
 C6AA C7AA 1.387(4) . ?
 C6AA C9AA 1.392(4) . ?
 C8AA C4BA 1.517(4) . ?
 C9AA H9AA 0.9300 . ?
 C9AA C3BA 1.382(5) . ?
 C0BA H0BA 0.9300 . ?
 C0BA C3BA 1.383(5) . ?
 C1BA C5BA 1.452(4) . ?
 C1BA C7BA 1.400(4) . ?
 C2BA C5BA 1.507(4) . ?
 C2BA C0AA 1.526(4) . ?
 C3BA H3BA 0.9300 . ?
 C4BA H4BA 0.9800 . ?
 C6BA H6BA 0.9300 . ?
 C0AA H0AA 0.9700 . ?
 C0AA H0AB 0.9700 . ?
 C7BA H7BA 0.9300 . ?
 C1 H1A 0.9600 . ?
 C1 H1B 0.9600 . ?
 C1 H1C 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
 C2AA O8BA C2BA 106.8(2) . . ?
 C8AA O1AA C1 116.7(3) . . ?
 C2AA C1AA H1AA 122.0 . . ?
 C6BA C1AA H1AA 122.0 . . ?
 C6BA C1AA C2AA 116.0(3) . . ?
 O8BA C2AA C1AA 123.6(3) . . ?
 O8BA C2AA C1BA 114.1(2) . . ?
 C1BA C2AA C1AA 122.3(3) . . ?
 C7AA C3AA H3AA 119.8 . . ?
 C0BA C3AA H3AA 119.8 . . ?
 C0BA C3AA C7AA 120.5(3) . . ?
 C4BA N2AA H2AA 107(2) . . ?
 C0AA N2AA C4BA 107.5(2) . . ?
 C0AA N2AA H2AA 112(2) . . ?
 C6BA C4AA H4AA 119.9 . . ?
 C7BA C4AA H4AA 119.9 . . ?
 C7BA C4AA C6BA 120.2(3) . . ?
 C7AA C5AA H5AA 107.3 . . ?
 C7AA C5AA C2BA 113.8(2) . . ?
 C7AA C5AA C4BA 119.1(2) . . ?
 C2BA C5AA H5AA 107.3 . . ?
 C4BA C5AA H5AA 107.3 . . ?
 C4BA C5AA C2BA 101.4(2) . . ?
 C7AA C6AA H6AA 119.6 . . ?
 C7AA C6AA C9AA 120.7(3) . . ?
 C9AA C6AA H6AA 119.6 . . ?
 C3AA C7AA C5AA 122.5(3) . . ?
 C6AA C7AA C3AA 118.7(3) . . ?
 C6AA C7AA C5AA 118.8(3) . . ?
 O1AA C8AA C4BA 109.3(3) . . ?
 O3AA C8AA O1AA 124.4(3) . . ?
 O3AA C8AA C4BA 126.2(3) . . ?
 C6AA C9AA H9AA 119.9 . . ?
 C3BA C9AA C6AA 120.2(3) . . ?
 C3BA C9AA H9AA 119.9 . . ?
 C3AA C0BA H0BA 119.9 . . ?
 C3BA C0BA C3AA 120.3(3) . . ?
 C3BA C0BA H0BA 119.9 . . ?
 C2AA C1BA C5BA 106.8(3) . . ?
 C2AA C1BA C7BA 121.1(3) . . ?
 C7BA C1BA C5BA 132.1(3) . . ?
 O8BA C2BA C5AA 109.2(2) . . ?
 O8BA C2BA C5BA 105.6(2) . . ?
 O8BA C2BA C0AA 110.6(2) . . ?
 C5BA C2BA C5AA 112.2(2) . . ?
 C5BA C2BA C0AA 115.7(2) . . ?
 C0AA C2BA C5AA 103.5(2) . . ?
 C9AA C3BA C0BA 119.6(3) . . ?
 C9AA C3BA H3BA 120.2 . . ?
 C0BA C3BA H3BA 120.2 . . ?
 N2AA C4BA C5AA 103.3(2) . . ?
 N2AA C4BA C8AA 107.0(2) . . ?
 N2AA C4BA H4BA 110.7 . . ?
 C5AA C4BA H4BA 110.7 . . ?
 C8AA C4BA C5AA 114.1(3) . . ?
 C8AA C4BA H4BA 110.7 . . ?
 O0AA C5BA C1BA 130.0(3) . . ?
 O0AA C5BA C2BA 124.0(3) . . ?
 C1BA C5BA C2BA 106.0(3) . . ?
 C1AA C6BA C4AA 122.9(3) . . ?
 C1AA C6BA H6BA 118.6 . . ?
 C4AA C6BA H6BA 118.6 . . ?
 N2AA C0AA C2BA 107.0(2) . . ?
 N2AA C0AA H0AA 110.3 . . ?
 N2AA C0AA H0AB 110.3 . . ?
 C2BA C0AA H0AA 110.3 . . ?
 C2BA C0AA H0AB 110.3 . . ?
 H0AA C0AA H0AB 108.6 . . ?
 C4AA C7BA C1BA 117.6(3) . . ?
 C4AA C7BA H7BA 121.2 . . ?
 C1BA C7BA H7BA 121.2 . . ?
 O1AA C1 H1A 109.5 . . ?
 O1AA C1 H1B 109.5 . . ?
 O1AA C1 H1C 109.5 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?

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
 O8BA C2AA C1BA C5BA -1.7(3) . . . . ?
 O8BA C2AA C1BA C7BA 179.4(2) . . . . ?
 O8BA C2BA C5BA O0AA -174.1(3) . . . . ?
 O8BA C2BA C5BA C1BA 7.2(3) . . . . ?
 O8BA C2BA C0AA N2AA -102.1(3) . . . . ?
 O1AA C8AA C4BA N2AA -69.9(3) . . . . ?
 O1AA C8AA C4BA C5AA 176.6(2) . . . . ?
 C1AA C2AA C1BA C5BA 178.8(3) . . . . ?
 C1AA C2AA C1BA C7BA -0.1(5) . . . . ?
 C2AA O8BA C2BA C5AA 112.7(2) . . . . ?
 C2AA O8BA C2BA C5BA -8.2(3) . . . . ?
 C2AA O8BA C2BA C0AA -134.1(2) . . . . ?
 C2AA C1AA C6BA C4AA 0.4(5) . . . . ?
 C2AA C1BA C5BA O0AA 177.9(3) . . . . ?
 C2AA C1BA C5BA C2BA -3.6(3) . . . . ?
 C2AA C1BA C7BA C4AA 0.7(4) . . . . ?
 C3AA C0BA C3BA C9AA 0.2(5) . . . . ?
 C5AA C2BA C5BA O0AA 67.0(4) . . . . ?
 C5AA C2BA C5BA C1BA -111.7(3) . . . . ?
 C5AA C2BA C0AA N2AA 14.8(3) . . . . ?
 O3AA C8AA C4BA N2AA 106.8(4) . . . . ?
 O3AA C8AA C4BA C5AA -6.8(4) . . . . ?
 C6AA C9AA C3BA C0BA 0.1(5) . . . . ?
 C7AA C3AA C0BA C3BA -0.3(5) . . . . ?
 C7AA C5AA C2BA O8BA -45.6(3) . . . . ?
 C7AA C5AA C2BA C5BA 71.2(3) . . . . ?
 C7AA C5AA C2BA C0AA -163.4(3) . . . . ?
 C7AA C5AA C4BA N2AA 167.1(2) . . . . ?
 C7AA C5AA C4BA C8AA -77.1(3) . . . . ?
 C7AA C6AA C9AA C3BA -0.4(5) . . . . ?
 C9AA C6AA C7AA C3AA 0.3(4) . . . . ?
 C9AA C6AA C7AA C5AA 176.7(3) . . . . ?
 C0BA C3AA C7AA C5AA -176.3(3) . . . . ?
 C0BA C3AA C7AA C6AA 0.0(5) . . . . ?
 C2BA O8BA C2AA C1AA -174.1(3) . . . . ?
 C2BA O8BA C2AA C1BA 6.5(3) . . . . ?
 C2BA C5AA C7AA C3AA 76.0(4) . . . . ?
 C2BA C5AA C7AA C6AA -100.3(3) . . . . ?
 C2BA C5AA C4BA N2AA 41.5(3) . . . . ?
 C2BA C5AA C4BA C8AA 157.3(2) . . . . ?
 C4BA N2AA C0AA C2BA 11.4(3) . . . . ?
 C4BA C5AA C7AA C3AA -43.4(4) . . . . ?
 C4BA C5AA C7AA C6AA 140.3(3) . . . . ?
 C4BA C5AA C2BA O8BA 83.5(3) . . . . ?
 C4BA C5AA C2BA C5BA -159.7(2) . . . . ?
 C4BA C5AA C2BA C0AA -34.3(3) . . . . ?
 C5BA C1BA C7BA C4AA -177.9(3) . . . . ?
 C5BA C2BA C0AA N2AA 137.9(3) . . . . ?
 C6BA C1AA C2AA O8BA -179.9(3) . . . . ?
 C6BA C1AA C2AA C1BA -0.4(5) . . . . ?
 C6BA C4AA C7BA C1BA -0.7(5) . . . . ?
 C0AA N2AA C4BA C5AA -33.6(3) . . . . ?
 C0AA N2AA C4BA C8AA -154.4(3) . . . . ?
 C0AA C2BA C5BA O0AA -51.4(4) . . . . ?
 C0AA C2BA C5BA C1BA 129.9(3) . . . . ?
 C7BA C4AA C6BA C1AA 0.1(5) . . . . ?
 C7BA C1BA C5BA O0AA -3.4(5) . . . . ?
 C7BA C1BA C5BA C2BA 175.2(3) . . . . ?
 C1 O1AA C8AA O3AA -3.0(5) . . . . ?
 C1 O1AA C8AA C4BA 173.7(3) . . . . ?

_shelx_SHELXL_version_number      '2014/7'
_olex2_date_sample_data_collection 2017-08-31
_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 1.199
_oxdiff_exptl_absorpt_empirical_full_min 0.676
