data_1
_cell_angle_alpha                 90
_cell_angle_beta                  108.715(2)
_cell_angle_gamma                 90
_cell_length_a                    10.2692(2)
_cell_length_b                    4.79470(8)
_cell_length_c                    14.8008(4)
_cell_volume                      690.23(3)
_chemical_formula_moiety          'C18 H18'
_chemical_formula_sum             'C18 H18'
_chemical_formula_weight          234.343
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9924
_diffrn_radiation_type            'Cu K\a'
_diffrn_radiation_wavelength      1.54184
_diffrn_reflns_Laue_measured_fraction_full 0.9984
_diffrn_reflns_Laue_measured_fraction_max 0.9924
_diffrn_reflns_av_R_equivalents   0.0292
_diffrn_reflns_av_unetI/netI      0.0104
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_k_max        5
_diffrn_reflns_limit_k_min        -5
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_number             25079
_diffrn_reflns_point_group_measured_fraction_full 0.9984
_diffrn_reflns_point_group_measured_fraction_max 0.9924
_diffrn_reflns_theta_full         67.6840
_diffrn_reflns_theta_max          76.24
_diffrn_reflns_theta_min          4.63
_exptl_absorpt_coefficient_mu     0.473
_exptl_crystal_F_000              252.691
_exptl_crystal_density_diffrn     1.128
_olex2_refine_details             
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
- for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 6.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         wB97X-V
   BASIS SET:      def2-SVP
   CHARGE:         0
   MULTIPLICITY:   2
   DATE:           2026-01-29_10-00-46
;

_refine_diff_density_max          0.0757
_refine_diff_density_min          -0.0902
_refine_diff_density_rms          0.0174
_refine_ls_R_factor_all           0.0232
_refine_ls_R_factor_gt            0.0197
_refine_ls_d_res_high             0.7937
_refine_ls_d_res_low              9.5551
_refine_ls_goodness_of_fit_ref    1.8223
_refine_ls_matrix_type            full
_refine_ls_number_constraints     28
_refine_ls_number_parameters      218
_refine_ls_number_reflns          1432
_refine_ls_number_restraints      394
_refine_ls_restrained_S_all       1.5835
_refine_ls_shift/su_max           -0.0007
_refine_ls_shift/su_mean          0.0001
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_wR_factor_gt           0.0449
_refine_ls_wR_factor_ref          0.0457
_refine_ls_weighting_details      'w=1/[σ²(Fo²)+(0.0100P)²+0.0035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_reflns_Friedel_coverage          0.0
_reflns_limit_h_max               8
_reflns_limit_h_min               -12
_reflns_limit_k_max               5
_reflns_limit_k_min               0
_reflns_limit_l_max               18
_reflns_limit_l_min               -8
_reflns_number_gt                 1294
_reflns_number_total              1432
_reflns_threshold_expression      I>=2u(I)
_space_group_IT_number            14
_space_group_crystal_system       monoclinic
_space_group_name_H-M_alt         'P 1 21/n 1'
_space_group_name_Hall            '-P 2yn'
_symmetry_Int_Tables_number       14
_symmetry_space_group_name_H-M    'P 1 21/n 1'
_symmetry_space_group_name_Hall   '-P 2ybc (x-z,y,z)'

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
  C2   C  0.15858(10)    0.6377(2)  0.45568(7)    0.0368(2)  Uani  0.8456(9)
  H2   H  0.05538(10)    0.5783(2)  0.45686(7)     0.069(2)  Uani  0.8456(9)
  C5   C   0.39916(9)  0.41776(18)  0.32225(7)  0.03744(19)  Uani  0.8456(9)
  H5   H   0.34222(9)  0.24305(18)  0.27874(7)     0.074(2)  Uani  0.8456(9)
  C3   C   0.21280(8)  0.49304(15)  0.39341(5)  0.03644(16)  Uani  0.8456(9)
  H3   H   0.14982(8)  0.32688(15)  0.34867(5)     0.065(2)  Uani  0.8456(9)
  C8   C   0.73454(9)  0.79721(19)  0.35685(6)  0.03695(19)  Uani  0.8456(9)
  H8   H   0.77713(9)  0.68904(19)  0.30681(6)     0.066(2)  Uani  0.8456(9)
  C9   C   0.81404(8)  1.00878(18)  0.41556(6)  0.03740(18)  Uani  0.8456(9)
  H9   H   0.91325(8)  1.06563(18)  0.40659(6)     0.062(2)  Uani  0.8456(9)
  C4   C   0.34183(6)  0.54742(12)  0.38488(4)  0.03381(15)  Uani  0.8456(9)
  H4   H   0.40458(6)  0.70877(12)  0.43234(4)     0.053(2)  Uani  0.8456(9)
  C7   C   0.60494(6)  0.71838(13)  0.35901(4)  0.03449(15)  Uani  0.8456(9)
  H7   H   0.56059(6)  0.84662(13)  0.40372(4)     0.055(2)  Uani  0.8456(9)
  C6   C   0.52512(8)  0.49589(16)  0.31109(5)  0.03818(17)  Uani  0.8456(9)
  H6   H   0.56294(8)  0.37377(16)  0.26145(5)     0.076(3)  Uani  0.8456(9)
  C1   C   0.22692(6)  0.85195(13)  0.51616(5)  0.03430(15)  Uani  0.8456(9)
  H1   H   0.32574(6)  0.91861(13)  0.50866(5)     0.050(2)  Uani  0.8456(9)


loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  C2   H2       1.1030  .
  C2   C1   1.3948(11)  .
  C2   C3   1.4036(12)  .
  C5   H5       1.1030  .
  C5   C4   1.3939(10)  .
  C5   C6   1.4064(11)  .
  C3   H3       1.1030  .
  C3   C4    1.3954(9)  .
  C8   H8       1.1030  .
  C8   C7   1.3938(10)  .
  C8   C9   1.4126(12)  .
  C9   H9       1.1030  .
  C9   C1   1.3846(10)  3_676
  C4   H4       1.1030  .
  C7   H7       1.1030  .
  C7   C6   1.3928(10)  .
  C6   H6       1.1030  .
  C1   H1       1.1030  .
  C1A  H1A      1.1030  .
  C1A  C9A    1.386(6)  3_676
  C1A  C2A    1.408(5)  .
  C2A  H2A      1.1030  .
  C2A  C3A    1.380(6)  .
  C3A  H3A      1.1030  .
  C3A  C4A    1.397(6)  .
  C4A  H4A      1.1030  .
  C4A  C5A    1.385(5)  .
  C5A  H5A      1.1030  .
  C5A  C6A    1.382(6)  .
  C6A  H6A      1.1030  .
  C6A  C7A    1.406(6)  .
  C7A  H7A      1.1030  .
  C7A  C8A    1.370(6)  .
  C8A  H8A      1.1030  .
  C8A  C9A    1.369(7)  .
  C9A  H9A      1.1030  .

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
  C3   C2   H2   117.92(5)  .      .
  C1   C2   H2   117.92(5)  .      .
  C1   C2   C3   124.16(8)  .      .
  C4   C5   H5   117.97(5)  .      .
  C6   C5   H5   117.97(5)  .      .
  C6   C5   C4   124.05(8)  .      .
  H3   C3   C2   118.13(5)  .      .
  C4   C3   C2   123.73(7)  .      .
  C4   C3   H3   118.13(4)  .      .
  C9   C8   H8   118.38(5)  .      .
  C7   C8   H8   118.38(5)  .      .
  C7   C8   C9   123.25(8)  .      .
  H9   C9   C8   118.51(5)  .      .
  C1   C9   C8   122.98(7)  3_676  .
  C1   C9   H9   118.51(5)  3_676  .
  C3   C4   C5   126.36(7)  .      .
  H4   C4   C5   116.82(5)  .      .
  H4   C4   C3   116.82(4)  .      .
  H7   C7   C8   116.34(5)  .      .
  C6   C7   C8   127.32(7)  .      .
  C6   C7   H7   116.34(4)  .      .
  C7   C6   C5   123.87(7)  .      .
  H6   C6   C5   118.06(5)  .      .
  H6   C6   C7   118.06(4)  .      .
  C9   C1   C2   127.98(7)  3_676  .
  H1   C1   C2   116.01(5)  .      .
  H1   C1   C9   116.01(5)  .      3_676
  C2A  C1A  H1A   116.5(2)  .      .
  C9A  C1A  H1A   116.5(3)  3_676  .
  C9A  C1A  C2A   127.0(4)  3_676  .
  H2A  C2A  C1A   118.3(2)  .      .
  C3A  C2A  C1A   123.4(5)  .      .
  C3A  C2A  H2A   118.3(3)  .      .
  H3A  C3A  C2A   117.3(3)  .      .
  C4A  C3A  C2A   125.3(5)  .      .
  C4A  C3A  H3A   117.3(3)  .      .
  H4A  C4A  C3A   116.2(3)  .      .
  C5A  C4A  C3A   127.5(4)  .      .
  C5A  C4A  H4A   116.2(3)  .      .
  H5A  C5A  C4A   117.9(3)  .      .
  C6A  C5A  C4A   124.2(5)  .      .
  C6A  C5A  H5A   117.9(3)  .      .
  H6A  C6A  C5A   118.2(3)  .      .
  C7A  C6A  C5A   123.7(5)  .      .
  C7A  C6A  H6A   118.2(3)  .      .
  H7A  C7A  C6A   114.2(3)  .      .
  C8A  C7A  C6A   131.6(4)  .      .
  C8A  C7A  H7A   114.2(3)  .      .
  H8A  C8A  C7A   116.6(3)  .      .
  C9A  C8A  C7A   126.8(5)  .      .
  C9A  C8A  H8A   116.6(4)  .      .
  C8A  C9A  C1A   122.4(6)  .      3_676
  H9A  C9A  C1A   118.8(3)  .      3_676
  H9A  C9A  C8A   118.8(4)  .      .

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
  C2   C3   C4   C5   -177.68(8)  .      .  .      .
  C2   C1   C9   C8    178.78(9)  .      .  3_676  3_676
  C5   C6   C7   C8    175.30(8)  .      .  .      .
  C3   C2   C1   C9   -174.82(8)  .      .  .      3_676
  C3   C4   C5   C6    174.65(8)  .      .  .      .
  C8   C9   C1   C2   -178.78(8)  .      .  3_676  3_676
  C9   C8   C7   C6   -173.23(7)  .      .  .      .
  C4   C5   C6   C7    -2.30(11)  .      .  .      .
  C4   C3   C2   C1     -0.03(8)  .      .  .      .
  C7   C8   C9   C1     3.16(10)  .      .  .      3_676
  C1A  C2A  C3A  C4A     -2.0(5)  .      .  .      .
  C1A  C9A  C8A  C7A      0.5(8)  3_676  .  .      .
  C2A  C1A  C9A  C8A    175.7(5)  .      .  3_676  3_676
  C2A  C3A  C4A  C5A   -176.8(5)  .      .  .      .
  C3A  C2A  C1A  C9A    178.6(5)  .      .  .      3_676
  C3A  C4A  C5A  C6A   -177.1(5)  .      .  .      .
  C4A  C5A  C6A  C7A      0.0(5)  .      .  .      .
  C5A  C6A  C7A  C8A    174.4(5)  .      .  .      .
  C6A  C7A  C8A  C9A   -179.5(6)  .      .  .      .
  C8A  C9A  C1A  C2A   -175.7(5)  .      .  3_676  3_676

loop_
  _restr_RIGU_atom_site_label_1
  _restr_RIGU_atom_site_label_2
  _restr_RIGU_target_weight_param
  _restr_RIGU_U13_diff
  _restr_RIGU_U23_diff
  _restr_RIGU_U33_diff
  C1A  C2A  0.004000  -0.001910   0.001670   0.001169
  C1A  C3A  0.004000  -0.000948   0.009315   0.005894
  C2A  C3A  0.004000   0.003246   0.008000   0.001414
  C2A  C4A  0.004000   0.007802   0.006404  -0.001109
  C3A  C4A  0.004000   0.002805   0.001249   0.000450
  C3A  C5A  0.004000   0.007037   0.008820  -0.002015
  C4A  C5A  0.004000   0.000320   0.004799  -0.000973
  C4A  C6A  0.004000   0.005825   0.007120   0.000681
  C5A  C6A  0.004000   0.007100   0.004662   0.001546
  C5A  C7A  0.004000   0.003992   0.008315  -0.007585
  C6A  C7A  0.004000  -0.001729   0.000981  -0.001982
  C6A  C8A  0.004000   0.003762   0.005480  -0.002003
  C7A  C8A  0.004000   0.004823   0.002066   0.004162
  C7A  C9A  0.004000   0.008723   0.004270  -0.002453
  C8A  C9A  0.004000   0.004290   0.003846  -0.006824
  C2   C3   0.004000  -0.002582   0.009108  -0.000382
  C2   C4   0.004000   0.009363   0.009774  -0.000442
  C2   C1   0.004000  -0.003742  -0.002219   0.000213
  C5   C4   0.004000   0.000090  -0.006114  -0.001305
  C5   C3   0.004000   0.011911  -0.011852  -0.001460
  C5   C6   0.004000   0.005588   0.005458  -0.000856
  C5   C7   0.004000   0.007185   0.009419   0.000305
  C3   C1   0.004000  -0.008965  -0.005429  -0.002836
  C3   C4   0.004000   0.007930   0.001613   0.000084
  C8   C9   0.004000   0.006527   0.006205  -0.001632
  C8   C7   0.004000   0.001836  -0.006149  -0.001334
  C8   C6   0.004000   0.008410  -0.013203  -0.002132
  C9   C7   0.004000   0.007342  -0.010222  -0.000146
  C4   C6   0.004000   0.007444   0.010008  -0.000541
  C7   C6   0.004000   0.003948  -0.006453   0.000059

loop_
  _restr_U_similar_atom_site_label_1
  _restr_U_similar_atom_site_label_2
  _restr_U_similar_weight_param
  C2   C3   0.0100
  C2   C1   0.0100
  C2   C1A  0.0100
  C2   C2A  0.0100
  C5   C4   0.0100
  C5   C6   0.0100
  C5   C2A  0.0100
  C5   C3A  0.0100
  C5   C4A  0.0100
  C5   C5A  0.0100
  C3   C4   0.0100
  C3   C1A  0.0100
  C3   C2A  0.0100
  C3   C3A  0.0100
  C8   C9   0.0100
  C8   C7   0.0100
  C8   C5A  0.0100
  C8   C6A  0.0100
  C8   C7A  0.0100
  C8   C8A  0.0100
  C9   C6A  0.0100
  C9   C7A  0.0100
  C9   C8A  0.0100
  C9   C9A  0.0100
  C4   C1A  0.0100
  C4   C2A  0.0100
  C4   C3A  0.0100
  C4   C4A  0.0100
  C7   C6   0.0100
  C7   C4A  0.0100
  C7   C5A  0.0100
  C7   C6A  0.0100
  C7   C7A  0.0100
  C6   C3A  0.0100
  C6   C4A  0.0100
  C6   C5A  0.0100
  C6   C6A  0.0100
  C1   C1A  0.0100
  C1A  C2A  0.0100
  C2A  C3A  0.0100
  C3A  C4A  0.0100
  C4A  C5A  0.0100
  C5A  C6A  0.0100
  C6A  C7A  0.0100
  C7A  C8A  0.0100
  C8A  C9A  0.0100

loop_
  _restr_equal_distance_atom_site_label_1
  _restr_equal_distance_atom_site_label_2
  _restr_equal_distance_site_symmetry_2
  _restr_equal_distance_class_id
  C5   C4   1   1
  C5A  C4A  1   1
  C4A  C6A  1   2
  C4   C6   1   2
  C2A  C4A  1   3
  C2   C4   1   3
  C2   C1   1   4
  C2A  C1A  1   4
  C6A  C8A  1   5
  C6   C8   1   5
  C7   C6   1   6
  C7A  C6A  1   6
  C3A  C5A  1   7
  C3   C5   1   7
  C8   C7   1   8
  C8A  C7A  1   8
  C7A  C9A  1   9
  C7   C9   1   9
  C4   C3   1  10
  C4A  C3A  1  10
  C3   C2   1  11
  C3A  C2A  1  11
  C9   C8   1  12
  C9A  C8A  1  12
  C6   C5   1  13
  C6A  C5A  1  13
  C1A  C3A  1  14
  C1   C3   1  14

loop_
  _restr_equal_distance_class_class_id
  _restr_equal_distance_class_target_weight_param
  _restr_equal_distance_class_average
  _restr_equal_distance_class_esd
  _restr_equal_distance_class_diff_max
   1  0.0200  1.3894  0.0044  0.0044
   2  0.0400  2.4594  0.0137  0.0137
   3  0.0400  2.4674  0.0008  0.0008
   4  0.0200  1.4013  0.0065  0.0065
   5  0.0400  2.5145  0.0173  0.0173
   6  0.0200  1.3991  0.0064  0.0064
   7  0.0400  2.4922  0.0030  0.0030
   8  0.0200  1.3818  0.0120  0.0120
   9  0.0400  2.4594  0.0099  0.0099
  10  0.0200  1.3960  0.0006  0.0006
  11  0.0200  1.3918  0.0117  0.0117
  12  0.0200  1.3908  0.0218  0.0218
  13  0.0200  1.3941  0.0123  0.0123
  14  0.0400  2.4635  0.0092  0.0092

loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
  1  x,y,z
  2  -x+1/2,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x-1/2,-y-1/2,z-1/2

loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
  C  0.01788  0.00908  'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'  'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
  H  0.00000  0.00000  'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'  'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'


