data_tl6181

# start Validation Reply Form
_vrf_PLAT971_tl6181
;
PROBLEM: Check Calcd Resid. Dens.  0.83A   From Re1             3.59 eA-3  
RESPONSE: Due to unresolved twinning in the structure. The manner
in which this compound crystallizes made obtaining a single crystal
untenable, and our attempts to resolve the twinning in this crystal
only led to worse fits of the model to the data.
;
_vrf_PLAT973_tl6181
;
PROBLEM: Check Calcd Positive Resid. Density on       Re1       2.62 eA-3  
RESPONSE: Due to unresolved twinning in the structure. The manner
in which this compound crystallizes made obtaining a single crystal
untenable, and our attempts to resolve the twinning in this crystal
only led to worse fits of the model to the data.
;
# end Validation Reply Form

_audit_creation_date              2018-04-13
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number      '2017/1'
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_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. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          '0.5(C68 H92 N4 Na2 Re2)'
_chemical_formula_sum             'C34 H46 N2 Na Re'
_chemical_formula_weight          691.92
_chemical_melting_point           ?
_chemical_oxdiff_formula          'Na Re C H 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'
 'H' 'H' 0.0000 0.0000 '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'
 'Na' 'Na' 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Re' 'Re' -1.0185 7.2310
 '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            62
_space_group_name_H-M_alt         'P n m a'
_space_group_name_Hall            '-P 2ac 2n'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z'
 'x+1/2, -y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z'
 '-x-1/2, y-1/2, z-1/2'

_cell_length_a                    12.1625(3)
_cell_length_b                    21.0519(7)
_cell_length_c                    12.4534(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      3188.61(17)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     14047
_cell_measurement_temperature     100(2)
_cell_measurement_theta_max       29.5820
_cell_measurement_theta_min       3.3090
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     3.848
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.57112
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45f (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             red
_exptl_crystal_colour_primary     red
_exptl_crystal_density_diffrn     1.441
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        plank
_exptl_crystal_F_000              1400
_exptl_crystal_size_max           0.43
_exptl_crystal_size_mid           0.07
_exptl_crystal_size_min           0.06
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.1316
_diffrn_reflns_av_unetI/netI      0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_k_max        26
_diffrn_reflns_limit_k_min        -26
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_number             34993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          26.372
_diffrn_reflns_theta_min          3.332
_diffrn_ambient_temperature       100(2)
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  ?
_diffrn_detector_type             'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -25.00   1.00   0.50    2.73    --   -1.86  77.00-120.00   52
  2  ω     -3.00  31.00   0.50    2.73    --   -1.86 -99.00 -30.00   68
  3  ω    -41.00  24.00   0.50    2.73    --    2.17 -77.00  60.00  130
  4  ω    -15.00  41.00   0.50    2.73    --    2.17  77.00 -60.00  112
  5  ω     -2.00  38.00   0.50    2.73    --    2.17  38.00 -90.00   80
  6  ω     49.00  78.00   0.50    2.73    --    2.17  38.00 -90.00   58
  7  ω    -32.00  12.00   0.50    2.73    --    2.17 -19.00 -60.00   88
  8  ω    -45.00 -19.00   0.50    2.73    --    2.17 -77.00   0.00   52
  9  ω    -68.00 -39.00   0.50    2.73    --    2.17 -19.00 -60.00   58
 10  ω    -12.00  30.00   0.50    2.73    --    2.17  77.00-180.00   84
;
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11       0.0169624000
_diffrn_orient_matrix_UB_12       -0.0286926000
_diffrn_orient_matrix_UB_13       0.0248363000
_diffrn_orient_matrix_UB_21       0.0002205000
_diffrn_orient_matrix_UB_22       -0.0153517000
_diffrn_orient_matrix_UB_23       -0.0507289000
_diffrn_orient_matrix_UB_31       0.0557841000
_diffrn_orient_matrix_UB_32       0.0087589000
_diffrn_orient_matrix_UB_33       -0.0073346000
_diffrn_radiation_monochromator   mirror
_diffrn_radiation_probe           x-ray
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'Rotating-anode X-ray tube'
_diffrn_source_type               'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 2898
_reflns_number_total              3350
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      26.32
_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 1.171.39.45f (Rigaku OD, 2018)'
_computing_data_collection        'CrysAlisPro 1.171.39.45f (Rigaku OD, 2018)'
_computing_data_reduction         'CrysAlisPro 1.171.39.45f (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          3.307
_refine_diff_density_min          -1.997
_refine_diff_density_rms          0.207
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.032
_refine_ls_hydrogen_treatment     mixed
_refine_ls_matrix_type            full
_refine_ls_number_parameters      194
_refine_ls_number_reflns          3350
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0437
_refine_ls_R_factor_gt            0.0371
_refine_ls_restrained_S_all       1.032
_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)+(0.0571P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0863
_refine_ls_wR_factor_ref          0.0895
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C18(H18), C14(H14)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C9(H9), C10(H10)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C15(H15A,H15B,H15C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C),
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens    mixed
_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
 Re1 Re 0.70183(2) 0.750000 0.60727(2) 0.01106(10) Uani 1 2 d S T P . .
 Na1 Na 0.99084(19) 0.750000 0.7863(2) 0.0268(6) Uani 1 2 d S T P . .
 N1 N 0.6001(2) 0.68348(15) 0.5433(3) 0.0137(6) Uani 1 1 d . . . . .
 C4 C 0.6487(3) 0.62097(18) 0.5410(3) 0.0152(8) Uani 1 1 d . . . . .
 C3 C 0.8712(3) 0.7161(2) 0.6152(4) 0.0252(10) Uani 1 1 d . . . . .
 C2 C 0.8157(3) 0.6943(2) 0.7088(4) 0.0203(9) Uani 1 1 d . . . . .
 C5 C 0.7248(3) 0.6069(2) 0.4577(4) 0.0206(9) Uani 1 1 d . . . . .
 C12 C 0.6263(3) 0.57569(19) 0.6218(3) 0.0153(8) Uani 1 1 d . . . . .
 C7 C 0.7468(5) 0.6533(2) 0.3674(4) 0.0343(12) Uani 1 1 d . . . . .
 H7 H 0.730257 0.696062 0.394179 0.041 Uiso 1 1 calc R . . . .
 C16 C 0.5002(3) 0.69038(19) 0.4967(3) 0.0161(8) Uani 1 1 d . . . . .
 C18 C 0.4530(4) 0.750000 0.4791(5) 0.0173(11) Uani 1 2 d S T P . .
 H18 H 0.375993 0.750000 0.456070 0.021 Uiso 1 2 calc RS T P . .
 C17 C 0.4352(3) 0.6322(2) 0.4638(4) 0.0242(9) Uani 1 1 d . . . . .
 H17A H 0.410911 0.610026 0.526771 0.036 Uiso 1 1 calc GR . . . .
 H17B H 0.480951 0.604757 0.421470 0.036 Uiso 1 1 calc GR . . . .
 H17C H 0.372544 0.645038 0.422178 0.036 Uiso 1 1 calc GR . . . .
 C15 C 0.5935(4) 0.6010(2) 0.8179(4) 0.0260(9) Uani 1 1 d . . . . .
 H15A H 0.646319 0.568548 0.834505 0.039 Uiso 1 1 calc GR . . . .
 H15B H 0.537575 0.601688 0.872309 0.039 Uiso 1 1 calc GR . . . .
 H15C H 0.629544 0.641503 0.815310 0.039 Uiso 1 1 calc GR . . . .
 C11 C 0.6827(4) 0.5185(2) 0.6199(4) 0.0196(9) Uani 1 1 d . . . . .
 H11 H 0.668868 0.488516 0.673022 0.023 Uiso 1 1 calc R . . . .
 C14 C 0.5407(3) 0.58684(19) 0.7085(4) 0.0193(8) Uani 1 1 d . . . . .
 H14 H 0.497529 0.624174 0.687665 0.023 Uiso 1 1 calc R . . . .
 C1 C 0.7745(4) 0.750000 0.7649(5) 0.0178(12) Uani 1 2 d S T P . .
 C9 C 0.7788(3) 0.5485(2) 0.4607(4) 0.0250(10) Uani 1 1 d . . . . .
 H9 H 0.829283 0.538724 0.407182 0.030 Uiso 1 1 calc R . . . .
 C6 C 0.8671(5) 0.6529(3) 0.3300(5) 0.0474(15) Uani 1 1 d . . . . .
 H6A H 0.914792 0.652654 0.391415 0.071 Uiso 1 1 calc GR . . . .
 H6B H 0.881322 0.690190 0.287723 0.071 Uiso 1 1 calc GR . . . .
 H6C H 0.880465 0.615724 0.287370 0.071 Uiso 1 1 calc GR . . . .
 C10 C 0.7592(3) 0.5050(2) 0.5409(4) 0.0232(9) Uani 1 1 d . . . . .
 H10 H 0.797226 0.466706 0.542064 0.028 Uiso 1 1 calc R . . . .
 C8 C 0.6717(4) 0.6406(3) 0.2719(5) 0.0468(15) Uani 1 1 d . . . . .
 H8A H 0.684440 0.598357 0.245587 0.070 Uiso 1 1 calc GR . . . .
 H8B H 0.686985 0.670730 0.216046 0.070 Uiso 1 1 calc GR . . . .
 H8C H 0.596400 0.644611 0.293958 0.070 Uiso 1 1 calc GR . . . .
 C13 C 0.4615(3) 0.5308(2) 0.7184(4) 0.0287(10) Uani 1 1 d . . . . .
 H13A H 0.432896 0.520286 0.648793 0.043 Uiso 1 1 calc GR . . . .
 H13B H 0.402062 0.542042 0.765357 0.043 Uiso 1 1 calc GR . . . .
 H13C H 0.499952 0.494791 0.747282 0.043 Uiso 1 1 calc GR . . . .
 H2 H 0.805(3) 0.651(3) 0.727(5) 0.024(13) Uiso 1 1 d . . . . .
 H1 H 0.738(5) 0.750000 0.831(6) 0.011(14) Uiso 1 2 d S T P . .
 H3 H 0.907(4) 0.684(3) 0.578(5) 0.041(16) 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
 Re1 Na1 2.888(2) 6_557 ?
 Re1 N1 2.031(3) 7_575 ?
 Re1 N1 2.031(3) . ?
 Re1 C3 2.182(4) . ?
 Re1 C3 2.182(4) 7_575 ?
 Re1 C2 2.211(4) 7_575 ?
 Re1 C2 2.211(4) . ?
 Re1 C1 2.153(6) . ?
 Na1 N1 2.868(4) 4_566 ?
 Na1 N1 2.868(4) 6_657 ?
 Na1 C3 2.678(5) . ?
 Na1 C3 2.678(5) 7_575 ?
 Na1 C2 2.615(5) . ?
 Na1 C2 2.615(5) 7_575 ?
 Na1 C16 2.982(5) 4_566 ?
 Na1 C16 2.982(5) 6_657 ?
 Na1 C18 2.957(7) 6_657 ?
 Na1 C1 2.644(6) . ?
 N1 C4 1.443(5) . ?
 N1 C16 1.355(5) . ?
 C4 C5 1.422(6) . ?
 C4 C12 1.412(6) . ?
 C3 C3 1.429(10) 7_575 ?
 C3 C2 1.422(7) . ?
 C3 H3 0.93(6) . ?
 C2 C1 1.453(6) . ?
 C2 H2 0.94(5) . ?
 C5 C7 1.514(7) . ?
 C5 C9 1.394(6) . ?
 C12 C11 1.386(6) . ?
 C12 C14 1.518(5) . ?
 C7 H7 0.9800 . ?
 C7 C6 1.536(8) . ?
 C7 C8 1.523(8) . ?
 C16 C18 1.397(5) . ?
 C16 C17 1.513(5) . ?
 C18 H18 0.9800 . ?
 C17 H17A 0.9600 . ?
 C17 H17B 0.9600 . ?
 C17 H17C 0.9600 . ?
 C15 H15A 0.9600 . ?
 C15 H15B 0.9600 . ?
 C15 H15C 0.9600 . ?
 C15 C14 1.536(6) . ?
 C11 H11 0.9300 . ?
 C11 C10 1.383(6) . ?
 C14 H14 0.9800 . ?
 C14 C13 1.528(6) . ?
 C1 H1 0.94(7) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.376(7) . ?
 C6 H6A 0.9600 . ?
 C6 H6B 0.9600 . ?
 C6 H6C 0.9600 . ?
 C10 H10 0.9300 . ?
 C8 H8A 0.9600 . ?
 C8 H8B 0.9600 . ?
 C8 H8C 0.9600 . ?
 C13 H13A 0.9600 . ?
 C13 H13B 0.9600 . ?
 C13 H13C 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
 N1 Re1 Na1 68.82(10) . 6_557 ?
 N1 Re1 Na1 68.82(10) 7_575 6_557 ?
 N1 Re1 N1 87.18(18) . 7_575 ?
 N1 Re1 C3 111.52(16) . . ?
 N1 Re1 C3 144.92(16) 7_575 . ?
 N1 Re1 C3 144.92(16) . 7_575 ?
 N1 Re1 C3 111.52(16) 7_575 7_575 ?
 N1 Re1 C2 166.16(15) 7_575 . ?
 N1 Re1 C2 103.91(14) 7_575 7_575 ?
 N1 Re1 C2 103.91(14) . . ?
 N1 Re1 C2 166.16(15) . 7_575 ?
 N1 Re1 C1 127.41(12) 7_575 . ?
 N1 Re1 C1 127.41(12) . . ?
 C3 Re1 Na1 144.87(14) . 6_557 ?
 C3 Re1 Na1 144.87(14) 7_575 6_557 ?
 C3 Re1 C3 38.2(3) 7_575 . ?
 C3 Re1 C2 63.66(17) 7_575 . ?
 C3 Re1 C2 37.75(17) 7_575 7_575 ?
 C3 Re1 C2 63.66(17) . 7_575 ?
 C3 Re1 C2 37.75(17) . . ?
 C2 Re1 Na1 107.13(13) . 6_557 ?
 C2 Re1 Na1 107.13(13) 7_575 6_557 ?
 C2 Re1 C2 64.0(2) 7_575 . ?
 C1 Re1 Na1 86.94(16) . 6_557 ?
 C1 Re1 C3 64.60(19) . 7_575 ?
 C1 Re1 C3 64.60(18) . . ?
 C1 Re1 C2 38.88(14) . . ?
 C1 Re1 C2 38.88(14) . 7_575 ?
 Re1 Na1 C16 63.29(8) 6_657 6_657 ?
 Re1 Na1 C16 63.29(8) 6_657 4_566 ?
 Re1 Na1 C18 71.64(12) 6_657 6_657 ?
 N1 Na1 Re1 41.32(7) 4_566 6_657 ?
 N1 Na1 Re1 41.32(7) 6_657 6_657 ?
 N1 Na1 N1 58.45(13) 4_566 6_657 ?
 N1 Na1 C16 61.16(11) 6_657 4_566 ?
 N1 Na1 C16 61.16(11) 4_566 6_657 ?
 N1 Na1 C16 26.70(10) 4_566 4_566 ?
 N1 Na1 C16 26.70(10) 6_657 6_657 ?
 N1 Na1 C18 48.82(11) 4_566 6_657 ?
 N1 Na1 C18 48.82(11) 6_657 6_657 ?
 C3 Na1 Re1 148.00(13) 7_575 6_657 ?
 C3 Na1 Re1 148.00(13) . 6_657 ?
 C3 Na1 N1 166.10(13) 7_575 6_657 ?
 C3 Na1 N1 135.24(13) 7_575 4_566 ?
 C3 Na1 N1 135.25(13) . 6_657 ?
 C3 Na1 N1 166.09(13) . 4_566 ?
 C3 Na1 C3 31.0(2) . 7_575 ?
 C3 Na1 C16 129.02(14) 7_575 4_566 ?
 C3 Na1 C16 129.02(14) . 6_657 ?
 C3 Na1 C16 148.68(15) . 4_566 ?
 C3 Na1 C16 148.68(15) 7_575 6_657 ?
 C3 Na1 C18 134.56(16) . 6_657 ?
 C3 Na1 C18 134.56(16) 7_575 6_657 ?
 C2 Na1 Re1 153.24(10) . 6_657 ?
 C2 Na1 Re1 153.24(10) 7_575 6_657 ?
 C2 Na1 N1 115.58(12) 7_575 4_566 ?
 C2 Na1 N1 115.58(12) . 6_657 ?
 C2 Na1 N1 150.36(16) . 4_566 ?
 C2 Na1 N1 150.36(16) 7_575 6_657 ?
 C2 Na1 C3 51.90(15) . 7_575 ?
 C2 Na1 C3 31.13(15) . . ?
 C2 Na1 C3 31.13(15) 7_575 7_575 ?
 C2 Na1 C3 51.90(15) 7_575 . ?
 C2 Na1 C2 53.22(19) 7_575 . ?
 C2 Na1 C16 123.66(16) 7_575 6_657 ?
 C2 Na1 C16 123.66(16) . 4_566 ?
 C2 Na1 C16 100.20(14) 7_575 4_566 ?
 C2 Na1 C16 100.20(14) . 6_657 ?
 C2 Na1 C18 103.78(16) 7_575 6_657 ?
 C2 Na1 C18 103.78(16) . 6_657 ?
 C2 Na1 C1 32.08(12) . . ?
 C2 Na1 C1 32.08(12) 7_575 . ?
 C16 Na1 C16 49.78(16) 4_566 6_657 ?
 C18 Na1 C16 27.21(9) 6_657 4_566 ?
 C18 Na1 C16 27.21(9) 6_657 6_657 ?
 C1 Na1 Re1 158.49(18) . 6_657 ?
 C1 Na1 N1 122.39(15) . 4_566 ?
 C1 Na1 N1 122.39(15) . 6_657 ?
 C1 Na1 C3 51.60(17) . . ?
 C1 Na1 C3 51.60(17) . 7_575 ?
 C1 Na1 C16 97.43(16) . 6_657 ?
 C1 Na1 C16 97.43(16) . 4_566 ?
 C1 Na1 C18 86.85(19) . 6_657 ?
 Re1 N1 Na1 69.86(10) . 6_557 ?
 C4 N1 Re1 112.8(2) . . ?
 C4 N1 Na1 130.5(2) . 6_557 ?
 C16 N1 Re1 129.8(3) . . ?
 C16 N1 Na1 81.3(2) . 6_557 ?
 C16 N1 C4 117.2(3) . . ?
 C5 C4 N1 118.1(4) . . ?
 C12 C4 N1 121.5(3) . . ?
 C12 C4 C5 120.3(4) . . ?
 Re1 C3 Na1 117.5(2) . . ?
 Re1 C3 H3 131(3) . . ?
 Na1 C3 H3 110(4) . . ?
 C3 C3 Re1 70.88(13) 7_575 . ?
 C3 C3 Na1 74.52(11) 7_575 . ?
 C3 C3 H3 137(4) 7_575 . ?
 C2 C3 Re1 72.2(2) . . ?
 C2 C3 Na1 72.0(3) . . ?
 C2 C3 C3 108.8(3) . 7_575 ?
 C2 C3 H3 113(4) . . ?
 Re1 C2 Na1 118.94(18) . . ?
 Re1 C2 H2 124(3) . . ?
 Na1 C2 H2 117(3) . . ?
 C3 C2 Re1 70.0(2) . . ?
 C3 C2 Na1 76.9(3) . . ?
 C3 C2 C1 107.4(4) . . ?
 C3 C2 H2 125(3) . . ?
 C1 C2 Re1 68.4(3) . . ?
 C1 C2 Na1 75.1(3) . . ?
 C1 C2 H2 127(3) . . ?
 C4 C5 C7 121.5(4) . . ?
 C9 C5 C4 118.1(4) . . ?
 C9 C5 C7 120.4(4) . . ?
 C4 C12 C14 122.3(4) . . ?
 C11 C12 C4 118.6(4) . . ?
 C11 C12 C14 119.1(4) . . ?
 C5 C7 H7 107.7 . . ?
 C5 C7 C6 113.0(5) . . ?
 C5 C7 C8 111.1(4) . . ?
 C6 C7 H7 107.7 . . ?
 C8 C7 H7 107.7 . . ?
 C8 C7 C6 109.5(4) . . ?
 N1 C16 Na1 72.0(2) . 6_557 ?
 N1 C16 C18 122.1(4) . . ?
 N1 C16 C17 119.8(3) . . ?
 C18 C16 Na1 75.4(3) . 6_557 ?
 C18 C16 C17 118.1(4) . . ?
 C17 C16 Na1 124.5(3) . 6_557 ?
 Na1 C18 H18 116.0 6_557 . ?
 C16 C18 Na1 77.4(3) . 6_557 ?
 C16 C18 Na1 77.4(3) 7_575 6_557 ?
 C16 C18 C16 127.9(5) 7_575 . ?
 C16 C18 H18 116.0 7_575 . ?
 C16 C18 H18 116.0 . . ?
 C16 C17 H17A 109.5 . . ?
 C16 C17 H17B 109.5 . . ?
 C16 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C14 C15 H15A 109.5 . . ?
 C14 C15 H15B 109.5 . . ?
 C14 C15 H15C 109.5 . . ?
 C12 C11 H11 119.2 . . ?
 C10 C11 C12 121.6(4) . . ?
 C10 C11 H11 119.2 . . ?
 C12 C14 C15 112.0(3) . . ?
 C12 C14 H14 107.7 . . ?
 C12 C14 C13 111.7(4) . . ?
 C15 C14 H14 107.7 . . ?
 C13 C14 C15 109.9(4) . . ?
 C13 C14 H14 107.7 . . ?
 Re1 C1 Na1 120.0(3) . . ?
 Re1 C1 H1 128(4) . . ?
 Na1 C1 H1 112(4) . . ?
 C2 C1 Re1 72.7(3) 7_575 . ?
 C2 C1 Re1 72.7(3) . . ?
 C2 C1 Na1 72.9(3) . . ?
 C2 C1 Na1 72.9(3) 7_575 . ?
 C2 C1 C2 107.4(5) 7_575 . ?
 C2 C1 H1 125.9(5) 7_575 . ?
 C2 C1 H1 125.9(5) . . ?
 C5 C9 H9 119.2 . . ?
 C10 C9 C5 121.7(4) . . ?
 C10 C9 H9 119.2 . . ?
 C7 C6 H6A 109.5 . . ?
 C7 C6 H6B 109.5 . . ?
 C7 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 C11 C10 H10 120.1 . . ?
 C9 C10 C11 119.7(4) . . ?
 C9 C10 H10 120.1 . . ?
 C7 C8 H8A 109.5 . . ?
 C7 C8 H8B 109.5 . . ?
 C7 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C14 C13 H13A 109.5 . . ?
 C14 C13 H13B 109.5 . . ?
 C14 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 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 3.147
_oxdiff_exptl_absorpt_empirical_full_min 0.336
