Assembly and optical properties of 1D helical bundles induced by triphenylamine, side chains and solvents in crystals.
Pang, Zhi; Qi, Ting; Li, Baolin; Organic & biomolecular chemistry 19 (2021) 5555–5562; doi:10.1039/d1ob00389e

data_7158091
_publ_section_title
;
 Assembly and optical properties of 1D helical bundles induced by
 triphenylamine, side chains and solvents in crystals.
;
_journal_issue                   25
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5555
_journal_page_last               5562
_journal_paper_doi               10.1039/d1ob00389e
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C116 H125 N13 O14'
_chemical_formula_sum            'C116 H125 N13 O14'
_chemical_formula_weight         1925.28
_chemical_name_systematic        TPA-P6(n-He)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-04 deposited with the CCDC.	2021-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                112.9475(4)
_cell_angle_beta                 98.3767(4)
_cell_angle_gamma                100.3866(3)
_cell_formula_units_Z            4
_cell_length_a                   16.27079(7)
_cell_length_b                   24.57400(9)
_cell_length_c                   28.66463(11)
_cell_measurement_reflns_used    84444
_cell_measurement_temperature    169.99(13)
_cell_measurement_theta_max      75.4230
_cell_measurement_theta_min      2.9380
_cell_volume                     10081.84(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (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_environment      N~2~
_diffrn_ambient_temperature      169.99(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_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    -20.00   6.00   0.50    0.20    --  -47.20 101.00 -80.00   52
  2  \w    -13.00  77.00   0.50    0.20    --   47.20-101.00 174.00  180
  3  \w    -79.00 -53.00   0.50    1.00    --  -99.00 101.00 -80.00   52
  4  \w   -149.00-124.00   0.50    1.00    --  -99.00-101.00 174.00   50
  5  \w     65.00 110.00   0.50    1.00    --  103.25-101.00 174.00   90
  6  \w     32.00  59.00   0.50    1.00    --  103.25-101.00 174.00   54
  7  \w   -119.00 -85.00   0.50    0.20    --  -47.20-125.00 -30.00   68
  8  \w    -60.00  25.00   0.50    0.20    --  -47.20  38.00-150.00  170
  9  \w   -120.00 -72.00   0.50    0.20    --  -47.20-125.00-150.00   96
 10  \w    -51.00  18.00   0.50    0.20    --  -47.20  38.00 -30.00  138
 11  \w     61.00 118.00   0.50    0.20    --   47.20  38.00 -30.00  114
 12  \w     24.00  51.00   0.50    0.20    --   47.20 -57.00 -30.00   54
 13  \w    -26.00  59.00   0.50    0.20    --   47.20 -19.00   0.00  170
 14  \w   -111.00 -24.00   0.50    1.00    --  -99.00  15.00  30.00  174
 15  \w   -167.00 -85.00   0.50    1.00    --  -99.00 -61.00  60.00  164
 16  \w    -83.00 -58.00   0.50    1.00    --  -99.00 125.00-120.00   50
 17  \w   -117.00 -88.00   0.50    1.00    --  -99.00 125.00-120.00   58
 18  \w   -168.00 -71.00   0.50    1.00    --  -99.00-125.00-120.00  194
 19  \w   -115.00 -27.00   0.50    1.00    --  -99.00 125.00 -60.00  176
 20  \w   -115.00 -28.00   0.50    1.00    --  -99.00 125.00  60.00  174
 21  \w   -111.00 -45.00   0.50    1.00    --  -99.00  30.00  60.00  132
 22  \w   -103.00 -26.00   0.50    1.00    --  -99.00  77.00  60.00  154
 23  \w    -58.00 -32.00   0.50    1.00    --  -99.00  15.00 150.00   52
 24  \w     35.00  97.00   0.50    1.00    --  103.25 -94.00 -90.00  124
 25  \w     52.00 113.00   0.50    1.00    --  103.25 -45.00 -30.00  122
 26  \w     32.00 117.00   0.50    1.00    --  103.25-125.00-180.00  170
 27  \w    135.00 168.00   0.50    1.00    --  103.25  77.00-150.00   66
 28  \w    100.00 131.00   0.50    1.00    --  103.25  77.00-150.00   62
 29  \w     32.00 105.00   0.50    1.00    --  103.25-125.00-120.00  146
 30  \w     42.00 115.00   0.50    1.00    --  103.25 -30.00-180.00  146
 31  \w     31.00 120.00   0.50    1.00    --  103.25 -61.00 150.00  178
 32  \w    120.00 147.00   0.50    1.00    --  103.25 101.00 -80.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0881837000
_diffrn_orient_matrix_UB_12      0.0240830000
_diffrn_orient_matrix_UB_13      0.0391044000
_diffrn_orient_matrix_UB_21      -0.0372765000
_diffrn_orient_matrix_UB_22      0.0429348000
_diffrn_orient_matrix_UB_23      0.0417986000
_diffrn_orient_matrix_UB_31      -0.0256641000
_diffrn_orient_matrix_UB_32      -0.0504772000
_diffrn_orient_matrix_UB_33      0.0183114000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            135593
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.598
_diffrn_reflns_theta_min         2.953
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2921
_refine_ls_number_reflns         39991
_refine_ls_number_restraints     1264
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0737
_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/[\s^2^(Fo^2^)+(0.1449P)^2^+5.4610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2094
_refine_ls_wR_factor_ref         0.2201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                35077
_reflns_number_total             39991
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ob00389e2.cif
_cod_data_source_block           tx1737
_cod_depositor_comments
'Adding full bibliography for 7158091--7158093.cif.'
_cod_original_cell_volume        10081.83(8)
_cod_database_code               7158091
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         CHNO
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Restrained distances
 C222-C221 = C221-C220 = C223-C222 = C146-C145 = C147-C146 = C148-C147 = C149-
 C148
 1.53 with sigma of 0.01
 C92-C91 = C93-C92 = C92A-C91A = C93A-C92A = C94-C93 = C94A-C93A = C95-C94 =
 C95A-C94A = C96-C95 = C96A-C95A
 1.53 with sigma of 0.01
 C41A-C40 = C41-C40 = C42-C41 = C42A-C41A = C43-C42 = C43A-C42A = C44-C43 =
 C44A-C43A = C45-C44 = C45A-C44A = C92-C91 = C227-C226 = C228-C227 = C229-C228 =
  C230-C229 = C231-C230 = C93-C92 = C94-C93 = C96-C95 = C95-C94
 1.53 with sigma of 0.01
 C145-C1I = C146-C145 = C147-C146 = C1I-C1J = C148-C147 = C1J-C1K = C1K-C1L =
 C149-C148 = C220-C1F = C221-C220 = C222-C221 = C1G-C1H = C223-C222 = C1F-C1G =
 C227-C226 = C226-C1A = C228-C227 = C1A-C1B = C229-C228 = C1B-C1C = C230-C229 =
 C1C-C1D = C231-C230 = C1D-C1E
 1.53 with sigma of 0.01
 C54A-C1W = C54-C109 = C109-C108 = C1V-C1W = C1U-C1V = C108-C107 = C1T-C1U =
 C107-C106 = C106-C105 = C1S-C1T = C187-C186 = C1M-C1N = C1N-C1O = C188-C187 =
 C1O-C1P = C189-C188 = C1P-C1Q = C190-C189 = C1Q-C1R = C191-C190
 1.53 with sigma of 0.01
 C1M-O22
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C221 \\sim C222 \\sim C223 \\sim C147 \\sim C148 \\sim C149 \\sim C146: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C42A \\sim C43A \\sim C44A
\\sim C45A \\sim C41A \\sim C227 \\sim C228 \\sim C229 \\sim C230 \\sim C231
\\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim O14A \\sim
C91A \\sim O14: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C93 \\sim C94 \\sim C95 \\sim C92A \\sim C93A \\sim C94A \\sim C95A \\sim C92
\\sim C96 \\sim C96A: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C227 \\sim C228 \\sim C229 \\sim C230 \\sim C231 \\sim C1A \\sim C1B \\sim C1C
\\sim C1D \\sim C1E \\sim C146 \\sim C147 \\sim C148 \\sim C149 \\sim C1I \\sim
C1J \\sim C1K \\sim C1L \\sim C220 \\sim C221 \\sim C222 \\sim C223 \\sim C1F
\\sim C1G \\sim C1H: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C105 \\sim C106 \\sim C107 \\sim C1S \\sim C1T \\sim C1U \\sim C1V \\sim C1W
\\sim C54 \\sim C109 \\sim C54A \\sim C108 \\sim C186 \\sim C187 \\sim C188
\\sim C189 \\sim C190 \\sim C1M \\sim C1N \\sim C1O \\sim C1P \\sim C191 \\sim
C1Q \\sim C1R: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(C221) \\sim Ueq, Uanis(C222) \\sim Ueq, Uanis(C223) \\sim Ueq,
Uanis(C146) \\sim Ueq, Uanis(C147) \\sim Ueq, Uanis(C148) \\sim Ueq,
Uanis(C149) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq,
Uanis(C44A) \\sim Ueq, Uanis(C45A) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C96)
\\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C93) \\sim Ueq,
Uanis(C92) \\sim Ueq, Uanis(C91A) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(O14A)
\\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C227) \\sim Ueq, Uanis(C228) \\sim Ueq,
Uanis(C229) \\sim Ueq, Uanis(C230) \\sim Ueq, Uanis(C231) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C92) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C95)
\\sim Ueq, Uanis(C92A) \\sim Ueq, Uanis(C93A) \\sim Ueq, Uanis(C94A) \\sim Ueq,
Uanis(C95A) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C96A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C146) \\sim Ueq, Uanis(C147) \\sim Ueq, Uanis(C148) \\sim Ueq,
Uanis(C149) \\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C1J) \\sim Ueq, Uanis(C1K)
\\sim Ueq, Uanis(C1L) \\sim Ueq, Uanis(C221) \\sim Ueq, Uanis(C222) \\sim Ueq,
Uanis(C223) \\sim Ueq, Uanis(C1F) \\sim Ueq, Uanis(C1G) \\sim Ueq, Uanis(C1H)
\\sim Ueq, Uanis(C227) \\sim Ueq, Uanis(C228) \\sim Ueq, Uanis(C229) \\sim Ueq,
Uanis(C230) \\sim Ueq, Uanis(C231) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1B)
\\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C186) \\sim Ueq, Uanis(C187) \\sim Ueq, Uanis(C188) \\sim Ueq,
Uanis(C189) \\sim Ueq, Uanis(C190) \\sim Ueq, Uanis(C191) \\sim Ueq, Uanis(C1M)
\\sim Ueq, Uanis(C1N) \\sim Ueq, Uanis(C1O) \\sim Ueq, Uanis(C1P) \\sim Ueq,
Uanis(C1Q) \\sim Ueq, Uanis(C1R) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C107)
\\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C1S) \\sim Ueq,
Uanis(C1T) \\sim Ueq, Uanis(C1U) \\sim Ueq, Uanis(C1V) \\sim Ueq, Uanis(C1W)
\\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C54A) \\sim Ueq, Uanis(C105) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H40C)=Sof(H40D)=Sof(H14E)=Sof(H14F)=Sof(H22C)=Sof(H22D)=Sof(H22Q)=
 Sof(H22R)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=
 Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=
 Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(O14A)=Sof(C91A)=Sof(H91C)=Sof(H91D)=
 Sof(C92A)=Sof(H92C)=Sof(H92D)=Sof(C93A)=Sof(H93C)=Sof(H93D)=Sof(C94A)=
 Sof(H94C)=Sof(H94D)=Sof(C95A)=Sof(H95C)=Sof(H95D)=Sof(C96A)=Sof(H96D)=
 Sof(H96E)=Sof(H96F)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(C1E)=Sof(H1EA)=
 Sof(H1EB)=Sof(H1EC)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(C1G)=Sof(H1GA)=Sof(H1GB)=
 Sof(C1H)=Sof(H1HA)=Sof(H1HB)=Sof(H1HC)=Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(C1J)=
 Sof(H1JA)=Sof(H1JB)=Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(C1L)=Sof(H1LA)=Sof(H1LB)=
 Sof(H1LC)=Sof(C1M)=Sof(H1MA)=Sof(H1MB)=Sof(C1N)=Sof(H1NA)=Sof(H1NB)=Sof(C1O)=
 Sof(H1OA)=Sof(H1OB)=Sof(C1P)=Sof(H1PA)=Sof(H1PB)=Sof(C1Q)=Sof(H1QA)=Sof(H1QB)=
 Sof(C1R)=Sof(H1RA)=Sof(H1RB)=Sof(H1RC)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C1T)=
 Sof(H1TA)=Sof(H1TB)=Sof(C1U)=Sof(H1UA)=Sof(H1UB)=Sof(C1V)=Sof(H1VA)=Sof(H1VB)=
 Sof(C1W)=Sof(H1WA)=Sof(H1WB)=Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(1)
 Sof(O14)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=
 Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=
 Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C91)=
 Sof(H91A)=Sof(H91B)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(C93)=Sof(H93A)=Sof(H93B)=
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(C96)=Sof(H96A)=
 Sof(H96B)=Sof(H96C)=Sof(C105)=Sof(H10M)=Sof(H10N)=Sof(C106)=Sof(H10O)=
 Sof(H10P)=Sof(C107)=Sof(H10Q)=Sof(H10R)=Sof(C108)=Sof(H10S)=Sof(H10T)=
 Sof(C109)=Sof(H10U)=Sof(H10V)=Sof(H14C)=Sof(H14D)=Sof(C146)=Sof(H14G)=
 Sof(H14H)=Sof(C147)=Sof(H14I)=Sof(H14J)=Sof(C148)=Sof(H14K)=Sof(H14L)=
 Sof(C149)=Sof(H14M)=Sof(H14N)=Sof(H14O)=Sof(C186)=Sof(H18A)=Sof(H18B)=
 Sof(C187)=Sof(H18C)=Sof(H18D)=Sof(C188)=Sof(H18E)=Sof(H18F)=Sof(C189)=
 Sof(H18G)=Sof(H18H)=Sof(C190)=Sof(H19A)=Sof(H19B)=Sof(C191)=Sof(H19C)=
 Sof(H19D)=Sof(H19E)=Sof(H22A)=Sof(H22B)=Sof(C221)=Sof(H22E)=Sof(H22F)=
 Sof(C222)=Sof(H22G)=Sof(H22H)=Sof(C223)=Sof(H22I)=Sof(H22J)=Sof(H22K)=
 Sof(H22O)=Sof(H22P)=Sof(C227)=Sof(H22S)=Sof(H22T)=Sof(C228)=Sof(H22U)=
 Sof(H22V)=Sof(C229)=Sof(H22W)=Sof(H22X)=Sof(C230)=Sof(H23A)=Sof(H23B)=
 Sof(C231)=Sof(H23C)=Sof(H23D)=Sof(H23E)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C40(H40C,H40D), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,
 H43B), C44(H44A,H44B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B),
 C78(H78A,H78B), C79(H79A,H79B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B),
  C94(H94A,H94B), C95(H95A,H95B), C99(H99A,H99B), C100(H10B,H10C), C101(H10D,
 H10E), C102(H10F,H10G), C103(H10H,H10I), C105(H10M,H10N), C106(H10O,H10P),
 C107(H10Q,H10R), C108(H10S,H10T), C109(H10U,H10V), C110(H11A,H11B), C111(H11C,
 H11D), C112(H11E,H11F), C113(H11G,H11H), C114(H11I,H11J), C144(H14A,H14B),
 C145(H14C,H14D), C145(H14E,H14F), C146(H14G,H14H), C147(H14I,H14J), C148(H14K,
 H14L), C160(H16A,H16B), C161(H16C,H16D), C162(H16E,H16F), C163(H16G,H16H),
 C164(H16I,H16J), C186(H18A,H18B), C187(H18C,H18D), C188(H18E,H18F), C189(H18G,
 H18H), C190(H19A,H19B), C203(H20A,H20B), C204(H20C,H20D), C205(H20E,H20F),
 C206(H20G,H20H), C207(H20I,H20J), C218(H21A,H21B), C219(H21C,H21D), C220(H22A,
 H22B), C220(H22C,H22D), C221(H22E,H22F), C222(H22G,H22H), C226(H22O,H22P),
 C226(H22Q,H22R), C227(H22S,H22T), C228(H22U,H22V), C229(H22W,H22X), C230(H23A,
 H23B), C42A(H42C,H42D), C43A(H43C,H43D), C44A(H44C,H44D), C41A(H41C,H41D),
 C91A(H91C,H91D), C92A(H92C,H92D), C93A(H93C,H93D), C94A(H94C,H94D), C95A(H95C,
 H95D), C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB),
 C1F(H1FA,H1FB), C1G(H1GA,H1GB), C1I(H1IA,H1IB), C1J(H1JA,H1JB), C1K(H1KA,H1KB),
  C1M(H1MA,H1MB), C1N(H1NA,H1NB), C1O(H1OA,H1OB), C1P(H1PA,H1PB), C1Q(H1QA,
 H1QB), C1S(H1SA,H1SB), C1T(H1TA,H1TB), C1U(H1UA,H1UB), C1V(H1VA,H1VB),
 C1W(H1WA,H1WB)
5.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), N6(H6), N8(H8), N10(H10), N12(H12), C2(H2A), C3(H3), C4(H4A),
 C5(H5), C6(H6A), C8(H8A), C9(H9), C10(H10A), C11(H11), C12(H12A), C14(H14),
 C15(H15A), C17(H17A), C18(H18), C23(H23), C24(H24A), C25(H25), C27(H27),
 C31(H31), C32(H32), C33(H33), C37(H37), C47(H47), C48(H48), C49(H49), C52(H52),
  C57(H57), C58(H58), C59(H59), C63(H63), C67(H67), C68(H68), C69(H69),
 C73(H73), C83(H83), C84(H84), C85(H85), C89(H89), N15(H15), N17(H17), N19(H19),
  N21(H21), N24(H24), N26(H26), C117(H117), C118(H118), C119(H119), C120(H120),
 C121(H121), C123(H123), C124(H124), C125(H125), C126(H126), C127(H127),
 C129(H129), C130(H130), C132(H132), C133(H133), C136(H136), C137(H137),
 C138(H138), C142(H142), C154(H154), C155(H155), C156(H156), C158(H158),
 C168(H168), C169(H169), C170(H170), C174(H174), C178(H178), C179(H179),
 C180(H180), C184(H184), C194(H194), C195(H195), C196(H196), C200(H200),
 C210(H210), C211(H211), C212(H212), C216(H216)
5.c Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C54(H54A,H54B,H54C), C80(H80A,H80B,H80C), C96(H96A,H96B,
 H96C), C98(H98A,H98B,H98C), C104(H10J,H10K,H10L), C115(H11K,H11L,H11M),
 C149(H14M,H14N,H14O), C165(H16K,H16L,H16M), C191(H19C,H19D,H19E), C208(H20K,
 H20L,H20M), C223(H22I,H22J,H22K), C225(H22L,H22M,H22N), C231(H23C,H23D,H23E),
 C45A(H45D,H45E,H45F), C96A(H96D,H96E,H96F), C1E(H1EA,H1EB,H1EC), C1H(H1HA,H1HB,
 H1HC), C1L(H1LA,H1LB,H1LC), C1R(H1RA,H1RB,H1RC), C54A(H54D,H54E,H54F)
;
_shelx_res_checksum              83659
_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 1.523
_oxdiff_exptl_absorpt_empirical_full_min 0.529