data_BUT-48
_audit_creation_date               2019-01-12
_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           '0.17(C234 H126 N90 Ni24 O18)'
_chemical_formula_sum              'C39 H21 N15 Ni4 O3'
_chemical_formula_weight           982.55
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C H O N Ni'
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'
 'Ni' 'Ni' -3.0029 0.5091
 '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        'trigonal'
_space_group_IT_number             148
_space_group_name_H-M_alt          'R -3'
_space_group_name_Hall             '-R 3'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 'x+2/3, y+1/3, z+1/3'
 '-y+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, -x+1/3, z+1/3'
 'x+1/3, y+2/3, z+2/3'
 '-y+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, -x+2/3, z+2/3'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 '-x+2/3, -y+1/3, -z+1/3'
 'y+2/3, -x+y+1/3, -z+1/3'
 'x-y+2/3, x+1/3, -z+1/3'
 '-x+1/3, -y+2/3, -z+2/3'
 'y+1/3, -x+y+2/3, -z+2/3'
 'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                     23.4404(13)
_cell_length_b                     23.4404(13)
_cell_length_c                     21.526(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       10242.9(15)
_cell_formula_units_Z              6
_cell_measurement_reflns_used      1178
_cell_measurement_temperature      293(10)
_cell_measurement_theta_max        70.7120
_cell_measurement_theta_min        4.6220
_shelx_estimated_absorpt_T_max     0.928
_shelx_estimated_absorpt_T_min     0.928
_exptl_absorpt_coefficient_mu      1.527
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.81185
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              blue
_exptl_crystal_colour_primary      blue
_exptl_crystal_density_diffrn      0.956
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         BLOCK
_exptl_crystal_F_000               2976
_exptl_crystal_size_max            0.05
_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    0.0966
_diffrn_reflns_av_unetI/netI       0.1353
_diffrn_reflns_Laue_measured_fraction_full  0.970
_diffrn_reflns_Laue_measured_fraction_max  0.970
_diffrn_reflns_limit_h_max         27
_diffrn_reflns_limit_h_min         -16
_diffrn_reflns_limit_k_max         26
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         23
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              7532
_diffrn_reflns_point_group_measured_fraction_full  0.970
_diffrn_reflns_point_group_measured_fraction_max  0.970
_diffrn_reflns_theta_full          64.344
_diffrn_reflns_theta_max           64.344
_diffrn_reflns_theta_min           3.771
_diffrn_ambient_environment        air
_diffrn_ambient_temperature        293(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   10.3376
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  0.970
_diffrn_measured_fraction_theta_max  0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -96.00  -8.00   1.00   15.00    --  -42.11 125.00-180.00   88
  2  ω     38.00  88.00   1.00   15.00    --   42.11  19.00 150.00   50
  3  ω     39.00  99.00   1.00   40.00    --  105.96-125.00-180.00   60
  4  ω     74.00 109.00   1.00   40.00    --  105.96 -94.00   0.00   35
  5  ω     35.00  72.00   1.00   40.00    --  105.96-125.00 -60.00   37
  6  ω     25.00  67.00   1.00   40.00    --  105.96 -94.00   0.00   42
  7  ω     94.00 174.00   1.00   40.00    --  105.96 125.00  60.00   80
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0357281000
_diffrn_orient_matrix_UB_12        -0.0353820000
_diffrn_orient_matrix_UB_13        0.0250418000
_diffrn_orient_matrix_UB_21        -0.0268644000
_diffrn_orient_matrix_UB_22        -0.0487967000
_diffrn_orient_matrix_UB_23        -0.0548598000
_diffrn_orient_matrix_UB_31        0.0612069000
_diffrn_orient_matrix_UB_32        0.0461016000
_diffrn_orient_matrix_UB_33        -0.0386054000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_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                  2109
_reflns_number_total               3703
_reflns_odcompleteness_completeness  96.59
_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.
 
 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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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           0.710
_refine_diff_density_min           -0.844
_refine_diff_density_rms           0.091
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.907
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       184
_refine_ls_number_reflns           3703
_refine_ls_number_restraints       205
_refine_ls_R_factor_all            0.1050
_refine_ls_R_factor_gt             0.0712
_refine_ls_restrained_S_all        0.916
_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)+(0.0721P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1649
_refine_ls_wR_factor_ref           0.1889
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
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
Uanis(C5) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C13) \\sim
Ueq, Uanis(N5) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of
0.01
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C12(H12), C11(H11), C9(H9), C7(H7), C5(H5)
;
_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
 Ni1 Ni 0.666667 0.333333 0.71330(7) 0.0287(4) Uani 1 3 d S TU P . .
 Ni2 Ni 0.11472(4) 0.02865(4) 0.54070(4) 0.0291(3) Uani 1 1 d . U . . .
 O1 O 0.05875(17) 0.07707(17) 0.55445(16) 0.0272(7) Uani 1 1 d . U . . .
 N1 N 0.5879(2) 0.3218(2) 0.6644(2) 0.0325(10) Uani 1 1 d . U . . .
 N2 N 0.5333(2) 0.3007(2) 0.7000(2) 0.0365(11) Uani 1 1 d . U . . .
 N4 N 0.1827(2) 0.1531(2) 0.4794(2) 0.0357(11) Uani 1 1 d . U . . .
 N3 N 0.1948(2) 0.1148(2) 0.5178(2) 0.0355(10) Uani 1 1 d . U . . .
 C2 C 0.4837(3) 0.2921(3) 0.6616(3) 0.0385(13) Uani 1 1 d . U . . .
 H2 H 0.440676 0.278265 0.674024 0.046 Uiso 1 1 calc R . . . .
 C1 C 0.5725(3) 0.3257(3) 0.6053(3) 0.0379(13) Uani 1 1 d . U . . .
 H1 H 0.601340 0.338845 0.571743 0.045 Uiso 1 1 calc R . . . .
 C12 C 0.2600(3) 0.1455(3) 0.5285(3) 0.0365(13) Uani 1 1 d . U . . .
 H12 H 0.281252 0.130010 0.554014 0.044 Uiso 1 1 calc R . . . .
 C3 C 0.5061(3) 0.3067(3) 0.6023(3) 0.0374(13) Uani 1 1 d . U . . .
 C10 C 0.2904(3) 0.2040(3) 0.4953(3) 0.0416(14) Uani 1 1 d . U . . .
 C11 C 0.2396(3) 0.2069(3) 0.4647(3) 0.0420(15) Uani 1 1 d . U . . .
 H11 H 0.244428 0.240531 0.438404 0.050 Uiso 1 1 calc R . . . .
 C9 C 0.4011(3) 0.2587(3) 0.5451(3) 0.0411(14) Uani 1 1 d . U . . .
 H9 H 0.381699 0.231276 0.579184 0.049 Uiso 1 1 calc R . . . .
 C4 C 0.4683(3) 0.3030(3) 0.5476(3) 0.0521(17) Uani 1 1 d . U . . .
 C8 C 0.3610(3) 0.2526(3) 0.4954(3) 0.0514(17) Uani 1 1 d . U . . .
 C7 C 0.3883(4) 0.2968(5) 0.4471(4) 0.097(4) Uani 1 1 d . U . . .
 H7 H 0.362352 0.295534 0.413873 0.117 Uiso 1 1 calc R . . . .
 C5 C 0.4959(4) 0.3483(5) 0.4986(4) 0.091(3) Uani 1 1 d . U . . .
 H5 H 0.540080 0.380780 0.499348 0.109 Uiso 1 1 calc R . . . .
 C6 C 0.4557(4) 0.3435(6) 0.4485(4) 0.118(4) Uani 1 1 d . U . . .
 C13 C 0.4816(6) 0.3951(7) 0.4021(6) 0.150(6) Uani 1 1 d . U . . .
 N5 N 0.5048(6) 0.4360(6) 0.3608(5) 0.162(5) Uani 1 1 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 Ni2 2.9652(13) 14_556 ?
 Ni1 Ni2 2.9654(13) 15_556 ?
 Ni1 Ni2 2.9654(13) 13_556 ?
 Ni1 O1 2.160(4) 14_556 ?
 Ni1 O1 2.160(4) 13_556 ?
 Ni1 O1 2.160(4) 15_556 ?
 Ni1 N1 2.022(4) 2_655 ?
 Ni1 N1 2.022(4) 3_665 ?
 Ni1 N1 2.022(4) . ?
 Ni2 Ni2 2.9911(13) 11_556 ?
 Ni2 Ni2 2.9913(13) 12_556 ?
 Ni2 O1 2.182(3) 3 ?
 Ni2 O1 2.195(4) 11_556 ?
 Ni2 O1 2.142(3) . ?
 Ni2 N2 2.034(5) 13_556 ?
 Ni2 N4 2.023(4) 11_556 ?
 Ni2 N3 2.014(5) . ?
 N1 N2 1.355(7) . ?
 N1 C1 1.340(7) . ?
 N2 C2 1.357(7) . ?
 N4 N3 1.350(7) . ?
 N4 C11 1.337(7) . ?
 N3 C12 1.343(7) . ?
 C2 C3 1.356(8) . ?
 C1 C3 1.390(8) . ?
 C12 C10 1.386(8) . ?
 C3 C4 1.450(8) . ?
 C10 C11 1.391(8) . ?
 C10 C8 1.467(9) . ?
 C9 C4 1.388(9) . ?
 C9 C8 1.384(9) . ?
 C4 C5 1.404(10) . ?
 C8 C7 1.379(10) . ?
 C7 C6 1.402(12) . ?
 C5 C6 1.398(11) . ?
 C6 C13 1.447(13) . ?
 C13 N5 1.220(13) . ?

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
 Ni2 Ni1 Ni2 90.14(4) 15_556 13_556 ?
 Ni2 Ni1 Ni2 90.14(4) 14_556 13_556 ?
 Ni2 Ni1 Ni2 90.14(4) 14_556 15_556 ?
 O1 Ni1 Ni2 104.01(11) 13_556 15_556 ?
 O1 Ni1 Ni2 46.16(9) 14_556 14_556 ?
 O1 Ni1 Ni2 46.16(9) 13_556 13_556 ?
 O1 Ni1 Ni2 46.16(9) 15_556 15_556 ?
 O1 Ni1 Ni2 47.24(9) 15_556 13_556 ?
 O1 Ni1 Ni2 104.01(11) 14_556 13_556 ?
 O1 Ni1 Ni2 47.24(9) 13_556 14_556 ?
 O1 Ni1 Ni2 47.24(9) 14_556 15_556 ?
 O1 Ni1 Ni2 104.01(11) 15_556 14_556 ?
 O1 Ni1 O1 81.90(15) 14_556 15_556 ?
 O1 Ni1 O1 81.90(15) 14_556 13_556 ?
 O1 Ni1 O1 81.90(15) 13_556 15_556 ?
 N1 Ni1 Ni2 135.28(13) 3_665 13_556 ?
 N1 Ni1 Ni2 125.65(12) 3_665 14_556 ?
 N1 Ni1 Ni2 135.28(13) . 14_556 ?
 N1 Ni1 Ni2 125.64(12) . 15_556 ?
 N1 Ni1 Ni2 66.74(14) 3_665 15_556 ?
 N1 Ni1 Ni2 66.75(14) 2_655 14_556 ?
 N1 Ni1 Ni2 125.65(12) 2_655 13_556 ?
 N1 Ni1 Ni2 135.29(13) 2_655 15_556 ?
 N1 Ni1 Ni2 66.74(14) . 13_556 ?
 N1 Ni1 O1 88.06(16) . 15_556 ?
 N1 Ni1 O1 94.03(16) 2_655 14_556 ?
 N1 Ni1 O1 88.06(16) 2_655 13_556 ?
 N1 Ni1 O1 169.59(17) . 14_556 ?
 N1 Ni1 O1 169.59(17) 2_655 15_556 ?
 N1 Ni1 O1 94.02(16) . 13_556 ?
 N1 Ni1 O1 169.59(17) 3_665 13_556 ?
 N1 Ni1 O1 88.06(16) 3_665 14_556 ?
 N1 Ni1 O1 94.02(16) 3_665 15_556 ?
 N1 Ni1 N1 95.41(19) 2_655 3_665 ?
 N1 Ni1 N1 95.41(19) 3_665 . ?
 N1 Ni1 N1 95.41(19) 2_655 . ?
 Ni1 Ni2 Ni2 90.35(2) 13_556 12_556 ?
 Ni1 Ni2 Ni2 90.35(2) 13_556 11_556 ?
 Ni2 Ni2 Ni2 89.15(4) 11_556 12_556 ?
 O1 Ni2 Ni1 104.08(10) 11_556 13_556 ?
 O1 Ni2 Ni1 46.68(9) . 13_556 ?
 O1 Ni2 Ni1 46.62(9) 3 13_556 ?
 O1 Ni2 Ni2 47.08(9) 3 11_556 ?
 O1 Ni2 Ni2 47.14(9) . 12_556 ?
 O1 Ni2 Ni2 46.72(9) 11_556 12_556 ?
 O1 Ni2 Ni2 103.67(9) 3 12_556 ?
 O1 Ni2 Ni2 103.93(10) . 11_556 ?
 O1 Ni2 Ni2 45.65(9) 11_556 11_556 ?
 O1 Ni2 O1 82.43(16) . 11_556 ?
 O1 Ni2 O1 81.51(16) 3 11_556 ?
 O1 Ni2 O1 81.81(19) . 3 ?
 N2 Ni2 Ni1 66.16(14) 13_556 13_556 ?
 N2 Ni2 Ni2 130.45(14) 13_556 11_556 ?
 N2 Ni2 Ni2 131.24(14) 13_556 12_556 ?
 N2 Ni2 O1 90.48(16) 13_556 3 ?
 N2 Ni2 O1 170.19(17) 13_556 11_556 ?
 N2 Ni2 O1 90.86(17) 13_556 . ?
 N4 Ni2 Ni1 129.03(14) 11_556 13_556 ?
 N4 Ni2 Ni2 130.97(15) 11_556 12_556 ?
 N4 Ni2 Ni2 66.14(14) 11_556 11_556 ?
 N4 Ni2 O1 90.90(17) 11_556 11_556 ?
 N4 Ni2 O1 169.96(17) 11_556 . ?
 N4 Ni2 O1 89.82(16) 11_556 3 ?
 N4 Ni2 N2 94.75(19) 11_556 13_556 ?
 N3 Ni2 Ni1 130.77(14) . 13_556 ?
 N3 Ni2 Ni2 65.87(14) . 12_556 ?
 N3 Ni2 Ni2 129.05(14) . 11_556 ?
 N3 Ni2 O1 169.52(17) . 3 ?
 N3 Ni2 O1 90.24(16) . 11_556 ?
 N3 Ni2 O1 90.75(17) . . ?
 N3 Ni2 N2 97.03(19) . 13_556 ?
 N3 Ni2 N4 96.8(2) . 11_556 ?
 Ni1 O1 Ni2 151.88(19) 13_556 12_556 ?
 Ni1 O1 Ni2 86.14(12) 13_556 2 ?
 Ni2 O1 Ni1 87.16(13) . 13_556 ?
 Ni2 O1 Ni2 152.39(19) . 2 ?
 Ni2 O1 Ni2 87.21(12) . 12_556 ?
 Ni2 O1 Ni2 86.21(12) 2 12_556 ?
 N2 N1 Ni1 112.9(3) . . ?
 C1 N1 Ni1 138.1(4) . . ?
 C1 N1 N2 108.9(5) . . ?
 N1 N2 Ni2 113.2(3) . 13_556 ?
 N1 N2 C2 107.1(5) . . ?
 C2 N2 Ni2 138.8(4) . 13_556 ?
 N3 N4 Ni2 113.3(3) . 12_556 ?
 C11 N4 Ni2 137.4(4) . 12_556 ?
 C11 N4 N3 109.3(5) . . ?
 N4 N3 Ni2 114.6(3) . . ?
 C12 N3 Ni2 137.4(4) . . ?
 C12 N3 N4 108.0(5) . . ?
 C3 C2 N2 109.9(5) . . ?
 N1 C1 C3 108.6(5) . . ?
 N3 C12 C10 109.1(5) . . ?
 C2 C3 C1 105.6(5) . . ?
 C2 C3 C4 126.9(5) . . ?
 C1 C3 C4 127.5(6) . . ?
 C12 C10 C11 105.2(5) . . ?
 C12 C10 C8 126.1(6) . . ?
 C11 C10 C8 128.6(6) . . ?
 N4 C11 C10 108.4(5) . . ?
 C8 C9 C4 124.4(6) . . ?
 C9 C4 C3 120.4(6) . . ?
 C9 C4 C5 117.3(6) . . ?
 C5 C4 C3 121.9(6) . . ?
 C9 C8 C10 121.7(6) . . ?
 C7 C8 C10 120.1(6) . . ?
 C7 C8 C9 118.0(6) . . ?
 C8 C7 C6 119.3(7) . . ?
 C6 C5 C4 118.8(7) . . ?
 C7 C6 C13 118.4(9) . . ?
 C5 C6 C7 122.0(8) . . ?
 C5 C6 C13 118.7(8) . . ?
 N5 C13 C6 175.6(19) . . ?

_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 -0.625 -0.281 -0.232 5924.4 1423.1 ?

_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  1.351
_oxdiff_exptl_absorpt_empirical_full_min  0.764
