Self-Sorting Assembly of Molecular Trefoil Knots of Single Handedness.
Zhong, Jiankang; Zhang, Liang; August, David P.; Whitehead, George F. S.; Leigh, David A.; Journal of the American Chemical Society 141 (2019) 14249–14256; doi:10.1021/jacs.9b06127

data_4128814
_publ_section_title
;
 Self-Sorting Assembly of Molecular Trefoil Knots of Single Handedness.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14249
_journal_page_last               14256
_journal_paper_doi               10.1021/jacs.9b06127
_journal_volume                  141
_journal_year                    2019
_chemical_absolute_configuration rmad
_chemical_formula_moiety         '3.02(C83 H95 N18 O6 Zn3), 18(B F4)'
_chemical_formula_sum            'C251 H287 B18 F72 N54 O18 Zn9'
_chemical_formula_weight         6499.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-06-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   51.9276(7)
_cell_length_b                   18.8837(2)
_cell_length_c                   18.2355(2)
_cell_measurement_reflns_used    28775
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      22.3790
_cell_measurement_theta_min      1.4880
_cell_volume                     17881.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (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)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w   -145.00  25.00   0.20    0.20    --   30.00   0.00   0.00  850
  2  \w   -145.00  25.00   0.20    0.20    --   30.00   0.00 120.00  850
  3  \w   -145.00  25.00   0.20    0.20    --   30.00   0.00 240.00  850
  4  \f      0.00 180.00   0.20    0.20   0.00   0.00   0.00    --   900
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  i19
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            192580
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        22.506
_diffrn_reflns_theta_max         22.506
_diffrn_reflns_theta_min         1.505
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       block
_exptl_crystal_F_000             6646
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 4901 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.110(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1354
_refine_ls_number_reflns         25703
_refine_ls_number_restraints     3171
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.1001
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2847
_refine_ls_wR_factor_ref         0.3229
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                14231
_reflns_number_total             25703
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b06127_si_005.cif
_cod_data_source_block           lz_stc_collection3_
_cod_database_code               4128814
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.935
_shelx_estimated_absorpt_t_min   0.876
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6_1-C7_1 = C7_1-C8_1 = C9_1-C10_1 = C10_1-C11_1
 C6_2-C7_2 = C7_2-C8_2 = C9_2-C10_2 = C10_2-C11_2
 C6_3-C7_3 = C7_3-C8_3 = C9_3-C10_3 = C10_3-C11_3
 C6_4-C7_4 = C7_4-C8_4 = C9_4-C10_4 = C10_4-C11_4
 C6_5-C7_5 = C7_5-C8_5 = C9_5-C10_5 = C10_5-C11_5
 C6_6-C7_6 = C7_6-C8_6 = C9_6-C10_6 = C10_6-C11_6
 C6_23-C7_23 = C7_23-C8_23 = C9_23-C10_23 = C10_23-C11_23
 1.54 with sigma of 0.02
 C8_1-C9_1
 C8_2-C9_2
 C8_3-C9_3
 C8_4-C9_4
 C8_5-C9_5
 C8_6-C9_6
 C8_23-C9_23
 1.35 with sigma of 0.02
 C6_1-C8_1 = C9_1-C11_1
 C6_2-C8_2 = C9_2-C11_2
 C6_3-C8_3 = C9_3-C11_3
 C6_4-C8_4 = C9_4-C11_4
 C6_5-C8_5 = C9_5-C11_5
 C6_6-C8_6 = C9_6-C11_6
 C6_23-C8_23 = C9_23-C11_23
 2.4 with sigma of 0.02
 C7_1-C9_1 = C8_1-C10_1
 C7_2-C9_2 = C8_2-C10_2
 C7_3-C9_3 = C8_3-C10_3
 C7_4-C9_4 = C8_4-C10_4
 C7_5-C9_5 = C8_5-C10_5
 C7_6-C9_6 = C8_6-C10_6
 C7_23-C9_23 = C8_23-C10_23
 2.45 with sigma of 0.02
 C3B-C3B_$1
 1.35 with sigma of 0.02
 C2B-C3B_$1
 2.45 with sigma of 0.02
 C3B-C1B
 2.4 with sigma of 0.02
 C1B-C2B
 1.54 with sigma of 0.02
 O1B-C1B = O1B-C31
 1.4 with sigma of 0.02
 C2B-C3B
 1.45 with sigma of 0.02
 N2_12-F4_16
 2.9 with sigma of 0.02
 C12_10-C1_4 \\sim C12_9-C1_1 \\sim C16_1-C1_8 \\sim C16_4-C1_12 \\sim
C16_6-C12_11 \\sim C16_3-
 C12_7 \\sim C1_6-C1_10 \\sim C1_3-C1_9 \\sim C16_5-C12_12 \\sim C16_2-C12_8
\\sim C1_5-C1_11 ~
 C1_2-C1_7
 with sigma of 0.02
 O2_23-C10_23 \\sim O2_23-C10 \\sim O1_23-C7_23 \\sim O1_23-C7
 with sigma of 0.01
 O1_23-C6 \\sim O1_23-C6_23 \\sim O2_23-C11_23 \\sim O2_23-C11
 with sigma of 0.01
 C7_23-C6_23 \\sim C7-C6 \\sim C11_23-C10_23 \\sim C11-C10
 with sigma of 0.01
 C8_23-C7_23 \\sim C8-C7 \\sim C9_23-C10_23 \\sim C9-C10
 with sigma of 0.01
 C9_23-C8_23 \\sim C9-C8
 with sigma of 0.01
 C6_23-C8_23 \\sim C6-C8 \\sim C9_23-C11_23 \\sim C11-C9
 with sigma of 0.01
 C7-C9 \\sim C8-C10 \\sim C7_23-C9_23 \\sim C8_23-C10_23
 with sigma of 0.01
3. Restrained planarity
 N2_5, C16_5, C15_5, C12_12
 with sigma of 0.1
 C15_2, C16_2, C12_8, N2_2
 with sigma of 0.1
 N1_1, C1_1, C2_1, C3_1, C4_1, C5_1, O1_1
 N1_2, C1_2, C2_2, C3_2, C4_2, C5_2, O1_2
 N1_3, C1_3, C2_3, C3_3, C4_3, C5_3, O1_3
 N1_4, C1_4, C2_4, C3_4, C4_4, C5_4, O1_4
 N1_5, C1_5, C2_5, C3_5, C4_5, C5_5, O1_5
 N1_6, C1_6, C2_6, C3_6, C4_6, C5_6, O1_6
 N1_23, C1_23, C2_23, C3_23, C4_23, C5_23, O1_23
 with sigma of 0.1
 C16_1, C15_1, C14_1, C13_1, C12_1, N2_1, O2_1
 C16_2, C15_2, C14_2, C13_2, C12_2, N2_2, O2_2
 C16_3, C15_3, C14_3, C13_3, C12_3, N2_3, O2_3
 C16_4, C15_4, C14_4, C13_4, C12_4, N2_4, O2_4
 C16_5, C15_5, C14_5, C13_5, C12_5, N2_5, O2_5
 C16_6, C15_6, C14_6, C13_6, C12_6, N2_6, O2_6
 C16_23, C15_23, C14_23, C13_23, C12_23, N2_23, O2_23
 with sigma of 0.1
 C7_1, C8_1, C9_1, C10_1
 C7_2, C8_2, C9_2, C10_2
 C7_3, C8_3, C9_3, C10_3
 C7_4, C8_4, C9_4, C10_4
 C7_5, C8_5, C9_5, C10_5
 C7_6, C8_6, C9_6, C10_6
 C7_23, C8_23, C9_23, C10_23
 with sigma of 0.1
 C5_7, C6_7, C7_7, C8_7, N2_7, N3_7
 C5_8, C6_8, C7_8, C8_8, N2_8, N3_8
 C5_9, C6_9, C7_9, C8_9, N2_9, N3_9
 C5_10, C6_10, C7_10, C8_10, N2_10, N3_10
 C5_11, C6_11, C7_11, C8_11, N2_11, N3_11
 C5_12, C6_12, C7_12, C8_12, N2_12, N3_12
 C5_24, C6_24, C7_24, C8_24, N2_24, N3_24
 with sigma of 0.1
4. 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
5. Rigid body (RIGU) restrains
 C5B, C7B, C3B, C2B, C6B, C8B, C1Y, C9B, C2Z, C1B, C3C, C4B, C28, C31, C8, C9,
 C6, C10, C7, C11, N1B, N2B, N18
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{N1_8, N2_8, N3_8, N4_8, C1_8, C2_8, C3_8, C4_8, C5_8, C6_8, C7_8, C8_8, C9_8,
C10_8, C11_8, C12_8}
{N1_9, N2_9, N3_9, N4_9, C1_9, C2_9, C3_9, C4_9, C5_9, C6_9, C7_9, C8_9, C9_9,
C10_9, C11_9, C12_9}
{N1_10, N2_10, N3_10, N4_10, C1_10, C2_10, C3_10, C4_10, C5_10, C6_10, C7_10,
C8_10, C9_10, C10_10, C11_10, C12_10}
{N1_11, N2_11, N3_11, N4_11, C1_11, C2_11, C3_11, C4_11, C5_11, C6_11, C7_11,
C8_11, C9_11, C10_11, C11_11, C12_11}
{N1_12, N2_12, N3_12, N4_12, C1_12, C2_12, C3_12, C4_12, C5_12, C6_12, C7_12,
C8_12, C9_12, C10_12, C11_12, C12_12}
{N1_24, N2_24, N3_24, N4_24, C1_24, C2_24, C3_24, C4_24, C5_24, C6_24, C7_24,
C8_24, C9_24, C10_24, C11_24, C12_24}
as
{N1_7, N2_7, N3_7, N4_7, C1_7, C2_7, C3_7, C4_7, C5_7, C6_7, C7_7, C8_7, C9_7,
C10_7, C11_7, C12_7} sigma for 1-2: 0.02 1-3: 0.04
{O1_2, O2_2, N1_2, N2_2, C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2, C9_2,
C10_2, C11_2, C12_2, C13_2, C14_2, C15_2, C16_2}
{O1_3, O2_3, N1_3, N2_3, C1_3, C2_3, C3_3, C4_3, C5_3, C6_3, C7_3, C8_3, C9_3,
C10_3, C11_3, C12_3, C13_3, C14_3, C15_3, C16_3}
{O1_4, O2_4, N1_4, N2_4, C1_4, C2_4, C3_4, C4_4, C5_4, C6_4, C7_4, C8_4, C9_4,
C10_4, C11_4, C12_4, C13_4, C14_4, C15_4, C16_4}
{O1_5, O2_5, N1_5, N2_5, C1_5, C2_5, C3_5, C4_5, C5_5, C6_5, C7_5, C8_5, C9_5,
C10_5, C11_5, C12_5, C13_5, C14_5, C15_5, C16_5}
{O1_6, O2_6, N1_6, N2_6, C1_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6, C8_6, C9_6,
C10_6, C11_6, C12_6, C13_6, C14_6, C15_6, C16_6}
{O1_23, O2_23, N1_23, N2_23, C1_23, C2_23, C3_23, C4_23, C5_23, C6_23, C7_23,
C8_23, C9_23, C10_23, C11_23, C12_23, C13_23, C14_23, C15_23, C16_23}
as
{O1_1, O2_1, N1_1, N2_1, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1, C9_1,
C10_1, C11_1, C12_1, C13_1, C14_1, C15_1, C16_1} sigma for 1-2: 0.02 1-3: 0.04
{F1_14, F2_14, F3_14, F4_14, B1_14}
{F1_15, F2_15, F3_15, F4_15, B1_15}
{F1_16, F2_16, F3_16, F4_16, B1_16}
{F1_17, F2_17, F3_17, F4_17, B1_17}
{F1_18, F2_18, F3_18, F4_18, B1_18}
{F1_19, F2_19, F3_19, F4_19, B1_19}
{F1_20, F2_20, F3_20, F4_20, B1_20}
{F1_21, F2_21, F3_21, F4_21, B1_21}
as
{F1_13, F2_13, F3_13, F4_13, B1_13} sigma for 1-2: 0.02 1-3: 0.04
7. Others
 Sof(Zn1)=Sof(Zn3)=Sof(Zn2)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C6)=Sof(H6A)=
 Sof(H6C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C7)=Sof(H7A)=Sof(H7C)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=Sof(O1)=Sof(O2)=Sof(N1)=Sof(N2)=Sof(C1)=Sof(C2)=Sof(H2)=
 Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10A)=Sof(H10B)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(C14)=Sof(H14)=
 Sof(C15)=Sof(H15)=Sof(C16)=Sof(O1)=Sof(O2)=Sof(N1)=Sof(N2)=Sof(C1)=Sof(C2)=
 Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(O1)=Sof(O2)=Sof(N1)=Sof(N2)=Sof(C1)=
 Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6A)=
 Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12)=Sof(C13)=
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(N4)=
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=
 Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(C9)=
 Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(N4)=Sof(C1)=Sof(H1A)=Sof(H1B)=
 Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(N1)=
 Sof(N2)=Sof(N3)=Sof(N4)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7)=
 Sof(H7)=Sof(C8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11A)=Sof(H11B)=
 Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=1-FVAR(1)
 Sof(Zn2A)=Sof(Zn3A)=Sof(Zn1A)=Sof(O1)=Sof(O2)=Sof(N1)=Sof(N2)=Sof(C1)=Sof(C2)=
 Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(O1)=Sof(O2)=Sof(N1)=Sof(N2)=Sof(C1)=
 Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6A)=
 Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12)=Sof(C13)=
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(O1)=Sof(O2)=Sof(N1)=Sof(N2)=
 Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=
 Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12)=
 Sof(C13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(N1)=Sof(N2)=Sof(N3)=
 Sof(N4)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(H3C)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=
 Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(N4)=Sof(C1)=Sof(H1A)=
 Sof(H1B)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4)=
 Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(C9)=Sof(H9)=Sof(C10)=
 Sof(H10)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(N1)=Sof(N2)=Sof(N3)=Sof(N4)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2)=
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=Sof(H6)=
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=FVAR(1)
 Fixed Sof: C3B(0.5) H3B(0.5)
8.a Ternary CH refined with riding coordinates:
 C7B(H7B), C2(H2), C10(H10), C2(H2), C10(H10), C2(H2), C10(H10), C2(H2),
 C10(H10), C2(H2), C10(H10), C2(H2), C10(H10), C2(H2), C10(H10)
8.b Secondary CH2 refined with riding coordinates:
 C2B(H2BA,H2BB), C9B(H9BA,H9BB), C1B(H1BA,H1BB), C6(H6A,H6C), C10(H10A,H10B),
 C7(H7A,H7C), C11(H11A,H11B), C6(H6A,H6B), C7(H7A,H7B), C10(H10A,H10B),
 C11(H11A,H11B), C6(H6A,H6B), C7(H7A,H7B), C10(H10A,H10B), C11(H11A,H11B),
 C6(H6A,H6B), C7(H7A,H7B), C10(H10A,H10B), C11(H11A,H11B), C6(H6A,H6B), C7(H7A,
 H7B), C10(H10A,H10B), C11(H11A,H11B), C6(H6A,H6B), C7(H7A,H7B), C10(H10A,H10B),
  C11(H11A,H11B), C6(H6A,H6B), C7(H7A,H7B), C10(H10A,H10B), C11(H11A,H11B),
 C1(H1A,H1B), C12(H12A,H12B), C1(H1A,H1B), C12(H12A,H12B), C1(H1A,H1B),
 C12(H12A,H12B), C1(H1A,H1B), C12(H12A,H12B), C1(H1A,H1B), C12(H12A,H12B),
 C1(H1A,H1B), C12(H12A,H12B), C6(H6A,H6B), C7(H7A,H7B), C10(H10A,H10B),
 C11(H11A,H11B), C1(H1A,H1B), C12(H12A,H12B)
8.c Me refined with riding coordinates:
 C8B(H8BA,H8BB,H8BC), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C3(H3A,H3B,H3C),
 C11(H11A,H11B,H11C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C3(H3A,H3B,H3C),
 C11(H11A,H11B,H11C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C3(H3A,H3B,H3C),
 C11(H11A,H11B,H11C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C)
8.d Aromatic/amide H refined with riding coordinates:
 C3B(H3B), C6B(H6B), C2Z(H2Z), C3C(H3C), C4B(H4B), C28(H28), C8(H8), C9(H9),
 C2(H2), C3(H3), C5(H5), C8(H8), C9(H9), C12(H12), C14(H14), C15(H15), C2(H2),
 C3(H3), C5(H5), C8(H8), C9(H9), C12(H12), C14(H14), C15(H15), C2(H2), C3(H3),
 C5(H5), C8(H8), C9(H9), C12(H12), C14(H14), C15(H15), C2(H2), C3(H3), C5(H5),
 C8(H8), C9(H9), C12(H12), C14(H14), C15(H15), C2(H2), C3(H3), C5(H5), C8(H8),
 C9(H9), C12(H12), C14(H14), C15(H15), C2(H2), C3(H3), C5(H5), C8(H8), C9(H9),
 C12(H12), C14(H14), C15(H15), C4(H4), C6(H6), C7(H7), C9(H9), C4(H4), C6(H6),
 C7(H7), C9(H9), C4(H4), C6(H6), C7(H7), C9(H9), C4(H4), C6(H6), C7(H7), C9(H9),
  C4(H4), C6(H6), C7(H7), C9(H9), C4(H4), C6(H6), C7(H7), C9(H9), C2(H2),
 C3(H3), C5(H5), C8(H8), C9(H9), C12(H12), C14(H14), C15(H15), C4(H4), C6(H6),
 C7(H7), C9(H9)
;
_shelx_res_checksum              37545
_shelx_hkl_checksum              12608
_shelx_fab_checksum              35200
_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
;