data_BUT-4
_audit_creation_date               2019-01-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_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           '0.25(C312 N96 Ni32 O48)'
_chemical_formula_sum              'C78.01 N24 Ni8 O12'
_chemical_formula_weight           1935.01
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Ni C O N'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ni' 'Ni' 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 '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        'cubic'
_space_group_IT_number             225
_space_group_name_H-M_alt          'F m -3 m'
_space_group_name_Hall             '-F 4 2 3'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-x, y, -z'
 'x, -y, -z'
 'z, x, y'
 'z, -x, -y'
 '-z, -x, y'
 '-z, x, -y'
 'y, z, x'
 '-y, z, -x'
 'y, -z, -x'
 '-y, -z, x'
 'y, x, -z'
 '-y, -x, -z'
 'y, -x, z'
 '-y, x, z'
 'x, z, -y'
 '-x, z, y'
 '-x, -z, -y'
 'x, -z, y'
 'z, y, -x'
 'z, -y, x'
 '-z, y, x'
 '-z, -y, -x'
 'x, y+1/2, z+1/2'
 '-x, -y+1/2, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x, -y+1/2, -z+1/2'
 'z, x+1/2, y+1/2'
 'z, -x+1/2, -y+1/2'
 '-z, -x+1/2, y+1/2'
 '-z, x+1/2, -y+1/2'
 'y, z+1/2, x+1/2'
 '-y, z+1/2, -x+1/2'
 'y, -z+1/2, -x+1/2'
 '-y, -z+1/2, x+1/2'
 'y, x+1/2, -z+1/2'
 '-y, -x+1/2, -z+1/2'
 'y, -x+1/2, z+1/2'
 '-y, x+1/2, z+1/2'
 'x, z+1/2, -y+1/2'
 '-x, z+1/2, y+1/2'
 '-x, -z+1/2, -y+1/2'
 'x, -z+1/2, y+1/2'
 'z, y+1/2, -x+1/2'
 'z, -y+1/2, x+1/2'
 '-z, y+1/2, x+1/2'
 '-z, -y+1/2, -x+1/2'
 'x+1/2, y, z+1/2'
 '-x+1/2, -y, z+1/2'
 '-x+1/2, y, -z+1/2'
 'x+1/2, -y, -z+1/2'
 'z+1/2, x, y+1/2'
 'z+1/2, -x, -y+1/2'
 '-z+1/2, -x, y+1/2'
 '-z+1/2, x, -y+1/2'
 'y+1/2, z, x+1/2'
 '-y+1/2, z, -x+1/2'
 'y+1/2, -z, -x+1/2'
 '-y+1/2, -z, x+1/2'
 'y+1/2, x, -z+1/2'
 '-y+1/2, -x, -z+1/2'
 'y+1/2, -x, z+1/2'
 '-y+1/2, x, z+1/2'
 'x+1/2, z, -y+1/2'
 '-x+1/2, z, y+1/2'
 '-x+1/2, -z, -y+1/2'
 'x+1/2, -z, y+1/2'
 'z+1/2, y, -x+1/2'
 'z+1/2, -y, x+1/2'
 '-z+1/2, y, x+1/2'
 '-z+1/2, -y, -x+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, -z'
 'x+1/2, -y+1/2, -z'
 'z+1/2, x+1/2, y'
 'z+1/2, -x+1/2, -y'
 '-z+1/2, -x+1/2, y'
 '-z+1/2, x+1/2, -y'
 'y+1/2, z+1/2, x'
 '-y+1/2, z+1/2, -x'
 'y+1/2, -z+1/2, -x'
 '-y+1/2, -z+1/2, x'
 'y+1/2, x+1/2, -z'
 '-y+1/2, -x+1/2, -z'
 'y+1/2, -x+1/2, z'
 '-y+1/2, x+1/2, z'
 'x+1/2, z+1/2, -y'
 '-x+1/2, z+1/2, y'
 '-x+1/2, -z+1/2, -y'
 'x+1/2, -z+1/2, y'
 'z+1/2, y+1/2, -x'
 'z+1/2, -y+1/2, x'
 '-z+1/2, y+1/2, x'
 '-z+1/2, -y+1/2, -x'
 '-x, -y, -z'
 'x, y, -z'
 'x, -y, z'
 '-x, y, z'
 '-z, -x, -y'
 '-z, x, y'
 'z, x, -y'
 'z, -x, y'
 '-y, -z, -x'
 'y, -z, x'
 '-y, z, x'
 'y, z, -x'
 '-y, -x, z'
 'y, x, z'
 '-y, x, -z'
 'y, -x, -z'
 '-x, -z, y'
 'x, -z, -y'
 'x, z, y'
 '-x, z, -y'
 '-z, -y, x'
 '-z, y, -x'
 'z, -y, -x'
 'z, y, x'
 '-x, -y+1/2, -z+1/2'
 'x, y+1/2, -z+1/2'
 'x, -y+1/2, z+1/2'
 '-x, y+1/2, z+1/2'
 '-z, -x+1/2, -y+1/2'
 '-z, x+1/2, y+1/2'
 'z, x+1/2, -y+1/2'
 'z, -x+1/2, y+1/2'
 '-y, -z+1/2, -x+1/2'
 'y, -z+1/2, x+1/2'
 '-y, z+1/2, x+1/2'
 'y, z+1/2, -x+1/2'
 '-y, -x+1/2, z+1/2'
 'y, x+1/2, z+1/2'
 '-y, x+1/2, -z+1/2'
 'y, -x+1/2, -z+1/2'
 '-x, -z+1/2, y+1/2'
 'x, -z+1/2, -y+1/2'
 'x, z+1/2, y+1/2'
 '-x, z+1/2, -y+1/2'
 '-z, -y+1/2, x+1/2'
 '-z, y+1/2, -x+1/2'
 'z, -y+1/2, -x+1/2'
 'z, y+1/2, x+1/2'
 '-x+1/2, -y, -z+1/2'
 'x+1/2, y, -z+1/2'
 'x+1/2, -y, z+1/2'
 '-x+1/2, y, z+1/2'
 '-z+1/2, -x, -y+1/2'
 '-z+1/2, x, y+1/2'
 'z+1/2, x, -y+1/2'
 'z+1/2, -x, y+1/2'
 '-y+1/2, -z, -x+1/2'
 'y+1/2, -z, x+1/2'
 '-y+1/2, z, x+1/2'
 'y+1/2, z, -x+1/2'
 '-y+1/2, -x, z+1/2'
 'y+1/2, x, z+1/2'
 '-y+1/2, x, -z+1/2'
 'y+1/2, -x, -z+1/2'
 '-x+1/2, -z, y+1/2'
 'x+1/2, -z, -y+1/2'
 'x+1/2, z, y+1/2'
 '-x+1/2, z, -y+1/2'
 '-z+1/2, -y, x+1/2'
 '-z+1/2, y, -x+1/2'
 'z+1/2, -y, -x+1/2'
 'z+1/2, y, x+1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, y+1/2, -z'
 'x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, z'
 '-z+1/2, -x+1/2, -y'
 '-z+1/2, x+1/2, y'
 'z+1/2, x+1/2, -y'
 'z+1/2, -x+1/2, y'
 '-y+1/2, -z+1/2, -x'
 'y+1/2, -z+1/2, x'
 '-y+1/2, z+1/2, x'
 'y+1/2, z+1/2, -x'
 '-y+1/2, -x+1/2, z'
 'y+1/2, x+1/2, z'
 '-y+1/2, x+1/2, -z'
 'y+1/2, -x+1/2, -z'
 '-x+1/2, -z+1/2, y'
 'x+1/2, -z+1/2, -y'
 'x+1/2, z+1/2, y'
 '-x+1/2, z+1/2, -y'
 '-z+1/2, -y+1/2, x'
 '-z+1/2, y+1/2, -x'
 'z+1/2, -y+1/2, -x'
 'z+1/2, y+1/2, x'

_cell_length_a                     25.4610(7)
_cell_length_b                     25.4610(7)
_cell_length_c                     25.4610(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       16505.4(14)
_cell_formula_units_Z              3.99936
_cell_measurement_reflns_used      729
_cell_measurement_temperature      253.01(10)
_cell_measurement_theta_max        23.0380
_cell_measurement_theta_min        3.9080
_shelx_estimated_absorpt_T_max     0.955
_shelx_estimated_absorpt_T_min     0.946
_exptl_absorpt_coefficient_mu      0.929
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.19174
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              green
_exptl_crystal_colour_primary      green
_exptl_crystal_density_diffrn      0.779
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         octahedral
_exptl_crystal_F_000               3824
_exptl_crystal_size_max            0.06
_exptl_crystal_size_mid            0.05
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1328
_diffrn_reflns_av_unetI/netI       0.0960
_diffrn_reflns_Laue_measured_fraction_full  0.993
_diffrn_reflns_Laue_measured_fraction_max  0.994
_diffrn_reflns_limit_h_max         21
_diffrn_reflns_limit_h_min         -32
_diffrn_reflns_limit_k_max         9
_diffrn_reflns_limit_k_min         -29
_diffrn_reflns_limit_l_max         26
_diffrn_reflns_limit_l_min         -20
_diffrn_reflns_number              5185
_diffrn_reflns_point_group_measured_fraction_full  0.993
_diffrn_reflns_point_group_measured_fraction_max  0.994
_diffrn_reflns_theta_full          26.000
_diffrn_reflns_theta_max           27.082
_diffrn_reflns_theta_min           3.488
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        253.01(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   10.3376
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  0.993
_diffrn_measured_fraction_theta_max  0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -69.00 -21.00   0.75   30.00    --  -10.66 -38.00  60.00   64
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0013759000
_diffrn_orient_matrix_UB_12        -0.0149192000
_diffrn_orient_matrix_UB_13        0.0234588000
_diffrn_orient_matrix_UB_21        0.0276794000
_diffrn_orient_matrix_UB_22        -0.0032549000
_diffrn_orient_matrix_UB_23        -0.0004102000
_diffrn_orient_matrix_UB_31        0.0029378000
_diffrn_orient_matrix_UB_32        0.0232722000
_diffrn_orient_matrix_UB_33        0.0150444000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  593
_reflns_number_total               965
_reflns_odcompleteness_completeness  99.38
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       27.04
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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           0.937
_refine_diff_density_min           -0.718
_refine_diff_density_rms           0.086
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.985
_refine_ls_hydrogen_treatment      undef
_refine_ls_matrix_type             full
_refine_ls_number_parameters       54
_refine_ls_number_reflns           965
_refine_ls_number_restraints       53
_refine_ls_R_factor_all            0.0921
_refine_ls_R_factor_gt             0.0598
_refine_ls_restrained_S_all        0.968
_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)+(0.0846P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1520
_refine_ls_wR_factor_ref           0.1721
_refine_special_details            ?
_olex2_refinement_description
;
1. Restrained distances
 C4-C5
 1.48 with sigma of 0.02
 C5-O2
 1.23 with sigma of 0.02
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Others
 Fixed Sof: C4(0.5) O2(0.125) C5(0.125)
;
_atom_sites_solution_hydrogens     .
_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
 Ni1 Ni 0.55880(2) 0.44120(2) 0.44120(2) 0.0189(4) Uani 1 6 d S TU P . .
 O1 O 0.5787(2) 0.500000 0.500000 0.0203(14) Uani 1 8 d S TU P . .
 N1 N 0.52640(14) 0.38977(10) 0.38977(10) 0.0309(10) Uani 1 2 d S TU P . .
 C1 C 0.5433(2) 0.35421(14) 0.35421(14) 0.0457(15) Uani 1 2 d S TU P . .
 C2 C 0.500000 0.33033(19) 0.33033(19) 0.0445(19) Uani 1 4 d S TU P . .
 C3 C 0.500000 0.2898(2) 0.2898(2) 0.057(2) Uani 1 4 d S TU P . .
 C4 C 0.4610(4) 0.2881(3) 0.2518(4) 0.078(3) Uani 0.5 1 d D U . . .
 O2 O 0.3834(15) 0.3332(14) 0.2081(16) 0.158(14) Uani 0.125 1 d D U . . .
 C5 C 0.4203(19) 0.3301(17) 0.241(2) 0.120(12) Uani 0.125 1 d D 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
 Ni1 Ni1 2.9942(10) 98_556 ?
 Ni1 Ni1 2.9942(10) 100_655 ?
 Ni1 Ni1 2.9942(10) 99_565 ?
 Ni1 O1 2.1772(15) 105_666 ?
 Ni1 O1 2.1772(15) 101_666 ?
 Ni1 O1 2.1772(16) . ?
 Ni1 N1 2.027(4) . ?
 Ni1 N1 2.027(4) 10_656 ?
 Ni1 N1 2.027(4) 7_665 ?
 N1 N1 1.345(7) 100_655 ?
 N1 C1 1.351(6) . ?
 C1 C2 1.398(7) . ?
 C2 C3 1.461(10) . ?
 C3 C4 1.386(10) 115 ?
 C3 C4 1.386(10) 18_655 ?
 C3 C4 1.386(10) 100_655 ?
 C3 C4 1.386(10) . ?
 C4 C4 1.31(2) 115 ?
 C4 C4 1.99(2) 100_655 ?
 C4 C4 1.940(17) 28 ?
 C4 C4 1.436(15) 138 ?
 C4 C5 1.516(19) . ?
 O2 O2 1.49(6) 138 ?
 O2 O2 1.81(6) 110 ?
 O2 C5 1.259(19) . ?

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
 Ni1 Ni1 Ni1 90.000(1) 100_655 98_556 ?
 Ni1 Ni1 Ni1 90.0 99_565 98_556 ?
 Ni1 Ni1 Ni1 90.000(1) 99_565 100_655 ?
 O1 Ni1 Ni1 46.56(4) . 98_556 ?
 O1 Ni1 Ni1 46.56(4) 105_666 99_565 ?
 O1 Ni1 Ni1 46.56(4) 101_666 100_655 ?
 O1 Ni1 Ni1 46.56(4) 105_666 100_655 ?
 O1 Ni1 Ni1 103.48(16) . 100_655 ?
 O1 Ni1 Ni1 103.48(16) 105_666 98_556 ?
 O1 Ni1 Ni1 46.56(4) 101_666 98_556 ?
 O1 Ni1 Ni1 103.48(16) 101_666 99_565 ?
 O1 Ni1 Ni1 46.56(4) . 99_565 ?
 O1 Ni1 O1 81.2(2) 101_666 . ?
 O1 Ni1 O1 81.2(2) 101_666 105_666 ?
 O1 Ni1 O1 81.2(2) 105_666 . ?
 N1 Ni1 Ni1 65.99(11) 7_665 99_565 ?
 N1 Ni1 Ni1 130.24(4) 10_656 99_565 ?
 N1 Ni1 Ni1 130.24(4) . 98_556 ?
 N1 Ni1 Ni1 130.24(4) 7_665 100_655 ?
 N1 Ni1 Ni1 65.99(11) . 100_655 ?
 N1 Ni1 Ni1 65.99(11) 10_656 98_556 ?
 N1 Ni1 Ni1 130.24(4) 7_665 98_556 ?
 N1 Ni1 Ni1 130.24(4) . 99_565 ?
 N1 Ni1 Ni1 130.24(4) 10_656 100_655 ?
 N1 Ni1 O1 169.47(18) . . ?
 N1 Ni1 O1 90.79(14) 7_665 . ?
 N1 Ni1 O1 90.79(14) 10_656 101_666 ?
 N1 Ni1 O1 90.79(14) . 105_666 ?
 N1 Ni1 O1 90.79(14) . 101_666 ?
 N1 Ni1 O1 169.47(17) 10_656 105_666 ?
 N1 Ni1 O1 90.79(14) 10_656 . ?
 N1 Ni1 O1 90.79(14) 7_665 105_666 ?
 N1 Ni1 O1 169.47(17) 7_665 101_666 ?
 N1 Ni1 N1 96.22(14) 10_656 7_665 ?
 N1 Ni1 N1 96.22(14) 10_656 . ?
 N1 Ni1 N1 96.22(14) 7_665 . ?
 Ni1 O1 Ni1 153.0(3) 4_566 . ?
 Ni1 O1 Ni1 153.0(3) 99_565 98_556 ?
 Ni1 O1 Ni1 86.89(7) 98_556 . ?
 Ni1 O1 Ni1 86.89(7) 4_566 98_556 ?
 Ni1 O1 Ni1 86.89(7) 4_566 99_565 ?
 Ni1 O1 Ni1 86.89(7) 99_565 . ?
 N1 N1 Ni1 114.01(11) 100_655 . ?
 N1 N1 C1 108.6(3) 100_655 . ?
 C1 N1 Ni1 137.4(4) . . ?
 N1 C1 C2 109.4(5) . . ?
 C1 C2 C1 104.1(6) . 100_655 ?
 C1 C2 C3 128.0(3) . . ?
 C1 C2 C3 127.9(3) 100_655 . ?
 C4 C3 C2 121.0(4) 18_655 . ?
 C4 C3 C2 121.0(4) 115 . ?
 C4 C3 C2 121.0(4) . . ?
 C4 C3 C2 121.0(4) 100_655 . ?
 C4 C3 C4 118.0(8) 18_655 . ?
 C4 C3 C4 91.5(9) 115 18_655 ?
 C4 C3 C4 91.5(9) 100_655 . ?
 C4 C3 C4 56.2(9) 115 . ?
 C4 C3 C4 118.0(8) 115 100_655 ?
 C4 C3 C4 56.2(9) 100_655 18_655 ?
 C3 C4 C4 44.2(5) . 100_655 ?
 C3 C4 C4 121.0(4) . 138 ?
 C3 C4 C4 93.7(7) . 28 ?
 C3 C4 C5 126.6(16) . . ?
 C4 C4 C3 61.9(4) 115 . ?
 C4 C4 C4 42.3(6) 138 28 ?
 C4 C4 C4 89.997(1) 138 100_655 ?
 C4 C4 C4 47.7(6) 115 28 ?
 C4 C4 C4 90.004(2) 115 138 ?
 C4 C4 C4 89.999(2) 28 100_655 ?
 C4 C4 C4 89.998(1) 115 100_655 ?
 C4 C4 C5 111.6(15) 138 . ?
 C4 C4 C5 129(3) 115 . ?
 C5 C4 C4 133(3) . 100_655 ?
 C5 C4 C4 134(2) . 28 ?
 O2 O2 O2 120.002(7) 138 110 ?
 C5 O2 O2 125(2) . 110 ?
 C5 O2 O2 115(2) . 138 ?
 O2 C5 C4 133(3) . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.000 0.000 0.000 1519.3 50.1 ?
 2 0.000 0.500 0.500 1519.3 50.1 ?
 3 0.250 0.250 0.250 159.9 0.0 ?
 4 0.250 0.250 0.750 159.9 0.0 ?
 5 0.250 0.750 0.250 159.9 0.0 ?
 6 0.250 0.750 0.750 159.9 0.0 ?
 7 0.500 0.000 0.500 1519.3 50.1 ?
 8 0.500 0.500 0.000 1519.3 50.1 ?
 9 0.750 0.250 0.250 159.9 0.0 ?
 10 0.750 0.250 0.750 159.9 0.0 ?
 11 0.750 0.750 0.250 159.9 0.0 ?
 12 0.750 0.750 0.750 159.9 0.0 ?

_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  3.116
_oxdiff_exptl_absorpt_empirical_full_min  0.592
