Lanthanide Template Synthesis of Trefoil Knots of Single Handedness.
Zhang, Gen; Gil-Ramírez, Guzmán; Markevicius, Augustinas; Browne, Colm; Vitorica-Yrezabal, Iñigo J; Leigh, David A.; Journal of the American Chemical Society 137 (2015) 10437–10442; doi:10.1021/jacs.5b07069

data_4124246
_publ_section_title
;
 Lanthanide Template Synthesis of Trefoil Knots of Single Handedness.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10437
_journal_page_last               10442
_journal_paper_doi               10.1021/jacs.5b07069
_journal_volume                  137
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C117 H117 Eu N9 O12, 3(C F3 O3 S), C4 H10 O'
_chemical_formula_sum            'C124 H127.02 Eu F9 N9 O22 S3'
_chemical_formula_weight         2514.50
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-01-21
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4187(2)
_cell_length_b                   23.0655(3)
_cell_length_c                   31.3641(4)
_cell_measurement_reflns_used    61104
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.5590
_cell_measurement_theta_min      1.8280
_cell_volume                     12601.2(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -60.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000    0.0000    0.0000 175

  2 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000    0.0000 120

  3 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000  120.0000 120

  4 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000  240.0000 120
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0119944000
_diffrn_orient_matrix_UB_12      -0.0241283000
_diffrn_orient_matrix_UB_13      0.0110751000
_diffrn_orient_matrix_UB_21      -0.0374578000
_diffrn_orient_matrix_UB_22      -0.0094301000
_diffrn_orient_matrix_UB_23      0.0013690000
_diffrn_orient_matrix_UB_31      0.0043081000
_diffrn_orient_matrix_UB_32      -0.0148308000
_diffrn_orient_matrix_UB_33      -0.0189218000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            103892
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         24.519
_diffrn_reflns_theta_min         1.712
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       block
_exptl_crystal_F_000             5208
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.394
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details
;
 Flack x determined using 8458 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1465
_refine_ls_number_reflns         23022
_refine_ls_number_restraints     1357
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1395P)^2^+12.1577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2214
_reflns_Friedel_coverage         0.852
_reflns_friedel_fraction_full    0.999
_reflns_friedel_fraction_max     0.999
_reflns_number_gt                20409
_reflns_number_total             23022
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b07069_si_002.cif
_cod_data_source_block           dia0714_gz_eu_knot
_cod_depositor_comments
'Adding full bibliography for 4124245--4124246.cif.'
_cod_original_cell_volume        12601.1(3)
_cod_database_code               4124246
_shelxl_version_number           2014/6
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.52
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{O2K, O2L}
3. Restrained distances
 C116-C10
 2.4 with sigma of 0.02
 C116-C1H
 2.4 with sigma of 0.02
 C24A-C116
 1.45 with sigma of 0.002
 C59-C44
 2.4 with sigma of 0.02
 C1-C59
 1.33 with sigma of 0.02
 C41-C42
 2.4 with sigma of 0.02
 O45-C49
 1.4 with sigma of 0.02
 C52-C49
 1.54 with sigma of 0.02
 C52-O45
 2.4 with sigma of 0.02
 O45-C46
 2.4 with sigma of 0.02
 C78-C49
 2.4 with sigma of 0.02
 C35-C3Z
 2.4 with sigma of 0.02
 C4A-O1K
 2.4 with sigma of 0.02
 C3V-C4A
 1.54 with sigma of 0.02
 C4A-O1K
 2.4 with sigma of 0.02
 C3V-C2B
 2.4 with sigma of 0.02
 O1K-C77
 2.4 with sigma of 0.02
 C2B-C77
 1.54 with sigma of 0.02
 C43-C3Z
 2.4 with sigma of 0.02
 C3Y-C43
 2.4 with sigma of 0.02
 O14A-C1AA
 2.4 with sigma of 0.02
 C1AA-C43A
 1.54 with sigma of 0.02
 C42A-C1AA
 2.4 with sigma of 0.02
 C43A-C999
 2.4 with sigma of 0.02
 C43A-C42A
 1.54 with sigma of 0.02
 C42A-C41A
 2.4 with sigma of 0.02
 C42A-C999
 1.3 with sigma of 0.02
 C999-C35A
 2.4 with sigma of 0.02
 C999-C41A
 1.54 with sigma of 0.02
 C41A-C35A
 1.54 with sigma of 0.02
 C35A-O2L
 2.4 with sigma of 0.02
 O2L-C2M
 1.45 with sigma of 0.02
 C35-O2K
 2.4 with sigma of 0.02
 O14-C3UU = O14-C3Y
 1.4 with sigma of 0.02
 C3Y-C3UU
 2.4 with sigma of 0.02
 O14A-C3ZZ
 1.455 with sigma of 0.02
 C3ZZ-C1AA
 1.54 with sigma of 0.02
 C1AA-C43A
 1.54 with sigma of 0.02
 C43A-C3ZZ
 2.4 with sigma of 0.02
 C0AA-O14A
 1.45 with sigma of 0.02
 C0AA-O14A
 1.455 with sigma of 0.02
 C3ZZ-C0AA
 2.4 with sigma of 0.02
 C24X-C116
 1.45 with sigma of 0.002
 C43-C4
 1.54 with sigma of 0.02
 C42-C4
 2.4 with sigma of 0.02
 C43-C3Y
 2.4 with sigma of 0.02
 C3Y-C4
 1.54 with sigma of 0.02
 C41A-C47
 2.4 with sigma of 0.02
 C47-C2M
 2.4 with sigma of 0.02
 C47-O2L
 1.45 with sigma of 0.02
 C47-C35A
 1.54 with sigma of 0.02
 C47-C41A
 2.4 with sigma of 0.02
 C3I-C4C
 2.4 with sigma of 0.02
 C40-C2K
 2.4 with sigma of 0.02
 C3I-C3G
 2.4 with sigma of 0.02
 C31-C3N
 1.54 with sigma of 0.02
 C40-C3I
 1.54 with sigma of 0.02
 C40-C4C
 1.54 with sigma of 0.02
 C3R-C2K
 2.3 with sigma of 0.02
 C3N-C2I
 2.3 with sigma of 0.02
 C2I-C4C
 2.3 with sigma of 0.02
 C2K-C2I
 1.33 with sigma of 0.002
 C3R-C3N
 1.54 with sigma of 0.02
 C3R-C2I
 1.54 with sigma of 0.02
 C78-C46 \\sim C52-C49
 with sigma of 0.02
 O45-C49 \\sim O45-C78
 with sigma of 0.02
 F1-C3T \\sim F10-C3T \\sim F13-C3T \\sim F12-C1G \\sim F19-C1G \\sim F16-C1G
\\sim F15-C33 \\sim F3-C33 ~
 F6-C33
 with sigma of 0.02
 O1K-C3V \\sim O1K-C2B \\sim O45-C49 \\sim O45-C78
 with sigma of 0.02
 C116-C10 \\sim C24X-C116
 with sigma of 0.02
 C4C-C2K \\sim C42-C3Z \\sim C59-C1
 with sigma of 0.02
 O2K-C2M \\sim O14-C3UU \\sim O2I-C3G \\sim O26-C2G \\sim O11-C3Q \\sim O2B-C2A
 with sigma of 0.02
 O2K-C2M \\sim O14-C3UU \\sim O2I-C3G \\sim O26-C2G \\sim O11-C3Q \\sim O2B-C2A
 with sigma of 0.02
 C44-C1 \\sim C59-C3X \\sim C4C-C2K \\sim C3R-C2I \\sim C41-C3Z \\sim C43-C42
 with sigma of 0.02
4. Restrained planarity
 C3X, C59, C1, C44
 with sigma of 0.1
 C77, C2B, O1K, C3V, C4A
 with sigma of 0.1
 C3R, C2K, C4C, C2I
 with sigma of 0.1
 C3N, C3R, C2I, C2K
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C77 \\sim C2B \\sim C3V \\sim C4A \\sim C52 \\sim C49 \\sim C78 \\sim C46:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
O1K \\sim O45: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C3Y \\sim C3Z: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
O14 \\sim O2K: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C10 \\sim C24X \\sim C9XX \\sim C24A \\sim C9A \\sim C2CX \\sim C37X \\sim C2D
\\sim C2DX \\sim C37A \\sim C2OX \\sim C1H \\sim C3CC \\sim C45 \\sim C3UU
\\sim C0AA \\sim C3FF \\sim C20 \\sim C2VV \\sim C1K: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
O14 \\sim O14A \\sim C3Y \\sim C3Z \\sim C1AA \\sim C4 \\sim C43A \\sim C43
\\sim C42 \\sim C42A \\sim C3Z \\sim C999 \\sim C41 \\sim C41A \\sim C35 \\sim
C35A \\sim C47 \\sim O2L: within 1.7A with sigma of 0.002 and sigma for
terminal atoms of 0.004
O14A \\sim C3ZZ \\sim C1AA \\sim C43A \\sim C42A \\sim C999 \\sim C41A \\sim
C35A \\sim C47 \\sim O2L \\sim O14 \\sim C3Y \\sim C4 \\sim C43 \\sim C42 \\sim
C3Z \\sim C41 \\sim C35: within 1.7A with sigma of 0.002 and sigma for terminal
atoms of 0.004
C3K \\sim C3Q \\sim C26 \\sim C3P \\sim C3L \\sim C2L \\sim C2H \\sim C2R \\sim
C1E \\sim C1D: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C31 \\sim C3N \\sim C3R \\sim C2I \\sim C2K \\sim C4C \\sim C40 \\sim C3I \\sim
O2I: within 1.7A with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C3UU) \\sim Ueq, Uanis(C3FF) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O2I) \\sim Ueq, Uanis(C3I) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C4C)
\\sim Ueq, Uanis(C2K) \\sim Ueq, Uanis(C2I) \\sim Ueq, Uanis(C3R) \\sim Ueq,
Uanis(C3N) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(O26) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C77) = Uanis(C2B) = Uanis(C4A) = Uanis(C3V) = Uanis(C52) = Uanis(C49) =
Uanis(C78) = Uanis(C46)
Uanis(O2K) = Uanis(O2L)
Uanis(C35) = Uanis(C41) = Uanis(C3Z) = Uanis(C42) = Uanis(C43) = Uanis(C4) =
Uanis(C3Y)
Uanis(C3ZZ) = Uanis(C3Y)
Uanis(C3ZZ) = Uanis(C1AA) = Uanis(C43A) = Uanis(C42A) = Uanis(C999) =
Uanis(C41A) = Uanis(C35A) = Uanis(C47)
Uanis(C24X) = Uanis(C9XX) = Uanis(C2CX) = Uanis(C37X) = Uanis(C2DX) =
Uanis(C2OX) = Uanis(C2VV) = Uanis(C3UU) = Uanis(C3FF) = Uanis(C3CC)
Uanis(O2I) = Uanis(C3I)
6. Rigid body (RIGU) restrains
 O2B, C3M, C3O, O11, C3S, C3W, C3X, C44, C1, C59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C46, C78, O45, C49, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C3G, C3J, C3B, C2Q, C2J, C2E, C1Y, C22, C1Z
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C77, C2B, O1K, C3V, C4A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.04
 C3T, F10, F1, F13, O10, S1, O3T, O12
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C3Y, O14, C4, C43, C42, C3Z, C41, C35, O2K
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9A, C24A, C10, C1H, C2DX, C37A, C1K, C20, C0AA, C45, O14A, C3Z, C1AA, C43A,
 C42A, C999, C41A, C35A, C47, O2L
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O26, O2I, C31, C3I, C3N, C2I, C3R, C40, C2K, C4C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3G, C3J, C3B, C2Q, C2J, C28, O2I, C3I, C40, C4C, C2K, C2I, C3R, C3N, C31,
 O26, C2G, C2F, C2P, C1T, C1V, C2T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(O1K)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3V)=Sof(H3VA)=Sof(H3VB)=Sof(C4A)=
 Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(H47C)=
 Sof(H47D)=Sof(O2L)=1-FVAR(1)
 Sof(O2K)=Sof(O45)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C49)=Sof(H49A)=
 Sof(H49B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C78)=Sof(H78A)=Sof(H78B)=
 Sof(H47A)=Sof(H47B)=FVAR(1)
 Sof(H11A)=Sof(O14A)=Sof(C3ZZ)=Sof(H3ZA)=Sof(H3ZB)=Sof(C1AA)=Sof(H1AA)=
 Sof(H1AB)=Sof(C43A)=Sof(H43C)=Sof(H43D)=Sof(C42A)=Sof(H42A)=Sof(C999)=
 Sof(H999)=Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C10)=
 Sof(H10A)=Sof(C24A)=Sof(C1H)=Sof(H1HA)=Sof(C37A)=Sof(H37A)=Sof(C2D)=Sof(C9A)=
 Sof(C1K)=Sof(H1KA)=Sof(C20)=Sof(H20A)=Sof(C0AA)=Sof(C45)=Sof(H45)=1-FVAR(2)
 Sof(H116)=Sof(C3FF)=Sof(H3FF)=Sof(C3UU)=Sof(C3CC)=Sof(H3CC)=Sof(C37X)=
 Sof(C2CX)=Sof(C2VV)=Sof(H2VV)=Sof(C9XX)=Sof(H9XX)=Sof(C24X)=Sof(C2OX)=
 Sof(H2OX)=Sof(C2DX)=Sof(H2DX)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(O14)=Sof(C3Y)=
 Sof(H3YA)=Sof(H3YB)=Sof(C3Z)=Sof(H3Z)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=
 Sof(H42)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(2)
8.a :
 C10(C24A,C1H,C37A,C2D,C9A,C1K,C20,C0AA,C45)
8.b Ternary CH refined with riding coordinates:
 C116(H116), C116(H11A), C1B(H1B), C1F(H1F), C1N(H1N), C1P(H1P), C30(H30)
8.c Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C35(H35A,H35B), C3I(H3IB,H3IA), C3M(H3MA,H3MB), C3N(H3NA,
 H3NB), C3O(H3OA,H3OB), C3R(H3RA,H3RB), C3S(H3SA,H3SB), C3W(H3WA,H3WB),
 C3X(H3XA,H3XB), C3Y(H3YA,H3YB), C40(H40A,H40B), C41(H41A,H41B), C43(H43A,H43B),
  C44(H44A,H44B), C4(H4A,H4B), C2B(H2BA,H2BB), C3V(H3VA,H3VB), C49(H49A,H49B),
 C4C(H4CA,H4CB), C78(H78A,H78B), C3ZZ(H3ZA,H3ZB), C1AA(H1AA,H1AB), C43A(H43C,
 H43D), C41A(H41C,H41D), C35A(H35C,H35D), C47(H47A,H47B), C47(H47C,H47D)
8.d Me refined with riding coordinates:
 C1J(H1JA,H1JB,H1JC), C2W(H2WA,H2WB,H2WC), C2Y(H2YA,H2YB,H2YC), C2Z(H2ZA,H2ZB,
 H2ZC), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C4A(H4AA,
 H4AB,H4AC), C52(H52A,H52B,H52C), C77(H77A,H77B,H77C)
8.e Aromatic/amide H refined with riding coordinates:
 N10(H10), C18(H18), C23(H23), C75(H75), N20(H20), N2(H2), C2(H2A), C3(H3),
 N4(H4), C5(H5), C19(H19), C1C(H1C), N1H(H1H), N1K(H1K), C1O(H1O), C1R(H1R),
 C1S(H1S), C1U(H1U), C1X(H1X), C1Y(H1Y), C22(H22), C2Q(H2Q), C28(H28), C3J(H3J),
  C3B(H3B), C27(H27), C29(H29), C2F(H2F), C2H(H2H), C1D(H1D), C2R(H2R),
 C2N(H2N), C2P(H2P), C2S(H2S), C2T(H2T), C3FF(H3FF), C3CC(H3CC), C2VV(H2VV),
 C9XX(H9XX), C2OX(H2OX), C2DX(H2DX), C2X(H2X), C32(H32), C34(H34), C36(H36),
 C3D(H3D), C3E(H3E), C3H(H3H), C3K(H3K), C3P(H3P), C26(H26), C2I(H2I), C3Z(H3Z),
  C42(H42), C2K(H2K), C1(H1), C59(H59), C42A(H42A), C999(H999), C10(H10A),
 C1H(H1HA), C37A(H37A), C1K(H1KA), C20(H20A), C45(H45)
8.f Fitted hexagon refined as free rotating group:
 C2H(C2L,C3L,C1D,C1E,C2R), C3FF(C3UU,C3CC,C37X,C2CX,C2VV)
8.g Naphthalene refined as free rotating group:
 C1Y(C22,C1Z,C2Q,C2E,C2J,C28,C3G,C3J,C3B)
;
_shelx_res_checksum              43304
_shelx_hkl_checksum              34003
_olex2_submission_special_instructions 'No special instructions were received'