Titanosiloxanes consisting of tetrahedrally coordinated Ti cores and branched siloxane cages.
Saito, Shohei; Kawamura, Kenta; Sato, Naoto; Matsuno, Takamichi; Wada, Hiroaki; Kuroda, Kazuyuki; Shimojima, Atsushi; Dalton transactions (Cambridge, England : 2003) 53 (2024) 19093–19096; doi:10.1039/d4dt02848a

data_7717452
_publ_section_title
;
 Titanosiloxanes consisting of tetrahedrally coordinated Ti cores and
 branched siloxane cages.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19093
_journal_page_last               19096
_journal_paper_doi               10.1039/d4dt02848a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C112 H252 O52 Si32 Ti'
_chemical_formula_sum            'C112 H252 O52 Si32 Ti'
_chemical_formula_weight         3377.90
_chemical_name_systematic
'tetrakis[pentacyclo[9.5.1.1 3,9 .1 5,15 .1 7,13]octasiloxane-3,5,7,9,11,13,15-heptakis(2-methylpropyl)-1-yloxy]titanium(IV)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-12-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2024-10-06 deposited with the CCDC.	2024-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.158(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.4538(7)
_cell_length_b                   21.7114(6)
_cell_length_c                   42.2709(12)
_cell_measurement_reflns_used    25463
_cell_measurement_temperature    223
_cell_measurement_theta_max      20.1870
_cell_measurement_theta_min      1.9240
_cell_volume                     18771.6(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      223
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_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    -37.00 -10.78   0.38   72.42    --  -12.80 -15.00-105.00   69
  2  \w    -48.00 -20.64   0.38   72.42    --   13.80  15.00  63.00   72
  3  \w     -2.00  44.36   0.38   72.42    --  -12.80  77.00 -60.00  122
  4  \w    -32.00   7.14   0.38   72.42    --  -12.80 -82.00 -30.00  103
  5  \w    -47.00  26.72   0.38   72.42    --  -12.80 -77.00-120.00  194
  6  \w    -16.00  39.10   0.38   72.42    --  -12.80  82.00-180.00  145
  7  \w    -37.00 -12.68   0.38   72.42    --  -12.80 -82.00 -60.00   64
  8  \w    -11.00  14.08   0.38   72.50    --   13.90 -15.00-105.00   66
  9  \w    -18.00  34.06   0.38   72.50    --  -12.90  82.00-120.00  137
 10  \w    -56.00 -48.78   0.38   72.50    --  -12.90  82.00-120.00   19
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0332034000
_diffrn_orient_matrix_UB_12      -0.0060158000
_diffrn_orient_matrix_UB_13      0.0037756000
_diffrn_orient_matrix_UB_21      0.0082752000
_diffrn_orient_matrix_UB_22      0.0022262000
_diffrn_orient_matrix_UB_23      -0.0162428000
_diffrn_orient_matrix_UB_31      0.0056401000
_diffrn_orient_matrix_UB_32      0.0320305000
_diffrn_orient_matrix_UB_33      0.0018689000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            133642
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.927
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-R
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       block
_exptl_crystal_F_000             7240
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1720
_refine_ls_number_reflns         33639
_refine_ls_number_restraints     1395
_refine_ls_restrained_S_all      8.605
_refine_ls_R_factor_all          0.2066
_refine_ls_R_factor_gt           0.1399
_refine_ls_shift/su_max          0.004
_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          0.3672
_refine_ls_wR_factor_ref         0.4126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15571
_reflns_number_total             33639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02848a2.cif
_cod_data_source_block           sx17128
_cod_depositor_comments          'Adding full bibliography for 7717452.cif.'
_cod_database_code               7717452
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Ti C112 H252 Si32 O52'
_chemical_oxdiff_usercomment     'C112 H252 O52 Si32 Ti'
_shelx_estimated_absorpt_t_max   0.969
_shelx_estimated_absorpt_t_min   0.941
_reflns_odcompleteness_completeness 97.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6846(17)
 0.3154(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C98-C99
 1.54 with sigma of 0.02
 C33-C34
 1.54 with sigma of 0.02
 C35-C34
 1.54 with sigma of 0.02
 C101-C102
 1.54 with sigma of 0.02
 C102-C103
 1.54 with sigma of 0.02
 C79-C78 = C77-C80
 1.54 with sigma of 0.02
 C100-C98
 1.54 with sigma of 0.02
 C25-C26 = C27-C28
 1.54 with sigma of 0.02
 C65-C66
 1.54 with sigma of 0.02
 C68-C66 = C66-C67
 1.54 with sigma of 0.02
 C104-C102
 1.54 with sigma of 0.02
 C110-C112
 1.54 with sigma of 0.02
 C94-C96
 1.54 with sigma of 0.02
 C89-C90
 1.54 with sigma of 0.02
 C82-C83
 1.54 with sigma of 0.02
 C82-C84
 1.54 with sigma of 0.02
 C53-C54
 1.54 with sigma of 0.02
 C54-C56
 1.54 with sigma of 0.02
 C54-C55
 1.54 with sigma of 0.02
 C110-C111
 1.54 with sigma of 0.001
 C109-C110 = C111-C112
 1.54 with sigma of 0.02
 C81-C82
 1.54 with sigma of 0.02
 C22-C21
 1.54 with sigma of 0.02
 C90-C91
 1.54 with sigma of 0.01
 C24-C22
 1.54 with sigma of 0.01
 C52-C50
 1.54 with sigma of 0.02
 C50-C51
 1.54 with sigma of 0.02
 C49-C50
 1.54 with sigma of 0.02
 C88-C86
 1.54 with sigma of 0.02
 C86-C87
 1.54 with sigma of 0.02
 C85-C86
 1.54 with sigma of 0.02
 C44-C42
 1.54 with sigma of 0.001
 C73-C74
 1.54 with sigma of 0.02
 C74-C76
 1.54 with sigma of 0.02
 C69-C70
 1.54 with sigma of 0.02
 C71-C70
 1.54 with sigma of 0.02
 C72-C70
 1.54 with sigma of 0.02
 C95-C94
 1.54 with sigma of 0.02
 C10-C12
 1.54 with sigma of 0.02
 C11-C10
 1.54 with sigma of 0.02
 C10-C9
 1.54 with sigma of 0.02
 C5-C6 = C7-C8
 1.54 with sigma of 0.001
 C42-C43
 1.54 with sigma of 0.001
 C45-C46 = C47-C48
 1.54 with sigma of 0.001
 C61-C62
 1.54 with sigma of 0.02
 C63-C62
 1.54 with sigma of 0.02
 C62-C64
 1.54 with sigma of 0.02
 C64A-C62
 1.54 with sigma of 0.02
 C37-C38
 1.54 with sigma of 0.02
 C38-C39
 1.54 with sigma of 0.02
 C38-C40
 1.54 with sigma of 0.02
 C40A-C38
 1.54 with sigma of 0.02
 Si10-C29
 1.87 with sigma of 0.02
 C30A-C29A
 1.54 with sigma of 0.02
 Si10-C29A
 1.87 with sigma of 0.02
 C31A-C30A = C32A-C30A
 1.54 with sigma of 0.02
 C32-C30 = C31-C30 = C30-C29
 1.54 with sigma of 0.02
 C20A-C18A = C20-C18 = C19A-C18A = C19-C18 = C18-C17 = C18A-C17
 1.54 with sigma of 0.02
 C1B-C105 = C106-C105
 1.54 with sigma of 0.02
 C105-C106 = C108-C107
 1.54 with sigma of 0.02
 C1B-C1A = C1B-C1C
 1.54 with sigma of 0.02
 C99-C97
 2.4 with sigma of 0.04
 C33-C36
 2.4 with sigma of 0.04
 C35-C36
 2.4 with sigma of 0.04
 C35-C33
 2.4 with sigma of 0.04
 C101-C103
 2.4 with sigma of 0.04
 C77-C79
 2.4 with sigma of 0.04
 C37-C39
 2.4 with sigma of 0.04
 C79-C80
 2.4 with sigma of 0.04
 C77-C80
 2.4 with sigma of 0.001
 C89-C92
 2.4 with sigma of 0.04
 C112-C109
 2.4 with sigma of 0.04
 C100-C97
 2.4 with sigma of 0.04
 C100-C99
 2.4 with sigma of 0.04
 C25-C28
 2.4 with sigma of 0.04
 C25-C27
 2.4 with sigma of 0.04
 C28-C27
 2.4 with sigma of 0.001
 C65-C68
 2.4 with sigma of 0.04
 C67-C65
 2.4 with sigma of 0.04
 C65-C67
 2.4 with sigma of 0.04
 C68-C67
 2.4 with sigma of 0.04
 C66-Si20
 3 with sigma of 0.04
 C101-C104
 2.4 with sigma of 0.04
 C104-C103
 2.4 with sigma of 0.04
 C96-C93
 2.4 with sigma of 0.04
 C84-C83
 2.4 with sigma of 0.04
 C53-C56
 2.4 with sigma of 0.04
 C53-C55
 2.4 with sigma of 0.04
 C55-C56
 2.4 with sigma of 0.04
 C109-C111
 2.4 with sigma of 0.04
 C111-C112
 2.4 with sigma of 0.001
 C61-C63
 2.4 with sigma of 0.04
 C81-C83
 2.4 with sigma of 0.04
 C81-C84
 2.4 with sigma of 0.04
 C21-C23
 2.4 with sigma of 0.04
 C89-C91
 2.4 with sigma of 0.04
 C92-C91
 2.4 with sigma of 0.04
 C24-C21
 2.4 with sigma of 0.04
 C24-C23
 2.4 with sigma of 0.04
 C49-C51
 2.4 with sigma of 0.04
 C52-C51
 2.4 with sigma of 0.04
 C52-C49
 2.4 with sigma of 0.04
 C87-C88
 2.4 with sigma of 0.04
 C85-C88
 2.4 with sigma of 0.04
 C87-C85
 2.4 with sigma of 0.04
 C12-C11
 2.4 with sigma of 0.04
 C73-C75
 2.4 with sigma of 0.04
 C73-C76
 2.4 with sigma of 0.04
 C76-C75
 2.4 with sigma of 0.04
 C71-C69
 2.4 with sigma of 0.04
 C72-C69
 2.4 with sigma of 0.04
 C71-C72
 2.4 with sigma of 0.04
 C93-C95
 2.4 with sigma of 0.04
 C95-C96
 2.4 with sigma of 0.04
 C9-C12
 2.4 with sigma of 0.04
 C9-C11
 2.4 with sigma of 0.04
 C45-C47
 2.4 with sigma of 0.001
 C5-C7
 2.4 with sigma of 0.001
 C7-C8
 2.4 with sigma of 0.001
 C5-C8
 2.4 with sigma of 0.001
 C44-C43
 2.4 with sigma of 0.04
 C44-C41
 2.4 with sigma of 0.04
 C41-C43
 2.4 with sigma of 0.04
 Si14-C46
 2.95 with sigma of 0.04
 C47-C48
 2.4 with sigma of 0.001
 C48-C45
 2.4 with sigma of 0.001
 C61-C64
 2.4 with sigma of 0.04
 C63-C64
 2.4 with sigma of 0.04
 C37-C40
 2.4 with sigma of 0.04
 C40-C39
 2.4 with sigma of 0.04
 C30-Si10
 2.95 with sigma of 0.01
 C30A-Si10
 2.95 with sigma of 0.04
 C32A-C31A
 2.45 with sigma of 0.04
 C31A-C29A
 2.45 with sigma of 0.04
 C32A-C29A
 2.45 with sigma of 0.04
 C32-C29
 2.45 with sigma of 0.04
 C29-C31
 2.45 with sigma of 0.04
 C32-C31
 2.45 with sigma of 0.04
 C31-C29
 2.45 with sigma of 0.04
 C19A-C20A
 2.45 with sigma of 0.04
 C20-C19
 2.45 with sigma of 0.04
 C19-C17
 2.45 with sigma of 0.04
 C20-C17
 2.45 with sigma of 0.04
 C19A-C17
 2.45 with sigma of 0.04
 C20A-C17
 2.45 with sigma of 0.04
 C105-C108
 2.4 with sigma of 0.001
 C105-C107
 2.4 with sigma of 0.001
 C108-C107
 2.4 with sigma of 0.001
 C1A-C1C
 2.45 with sigma of 0.04
 C1C-C105
 2.45 with sigma of 0.04
 C1A-C105
 2.45 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C4 \\sim C2 \\sim C3 \\sim C1: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C15 \\sim C14 \\sim C16 \\sim C13: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C93: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C57 \\sim C58 \\sim C60 \\sim C59: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C33 \\sim C34 \\sim C36 \\sim C35: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C77 \\sim C78 \\sim C80 \\sim C79: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C100 \\sim C98 \\sim C97 \\sim C99: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C25 \\sim C26 \\sim C27 \\sim C28: within 1.9A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C101 \\sim C102 \\sim C103 \\sim C104: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.08
C53 \\sim C54 \\sim C56 \\sim C55: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C109 \\sim C110 \\sim C111 \\sim C112: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C89 \\sim C90 \\sim C92 \\sim C91: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C22 \\sim C23 \\sim C21 \\sim C24: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C85 \\sim C86 \\sim C88 \\sim C87: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C73 \\sim C74 \\sim C75 \\sim C76: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.08
C69 \\sim C70 \\sim C72 \\sim C71: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Si9 \\sim O18 \\sim Si13 \\sim O22 \\sim Si16 \\sim O26 \\sim Si12 \\sim O19
\\sim O16 \\sim O21 \\sim O23 \\sim Si11 \\sim O24 \\sim Si15 \\sim O25 \\sim
Si14 \\sim O17 \\sim Si10 \\sim O15 \\sim O20: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
C45 \\sim C46 \\sim C48 \\sim C47: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C64A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C40A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C29 \\sim C30 \\sim C31 \\sim C32 \\sim C29A \\sim C30A \\sim C31A \\sim C32A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
C18 \\sim C19 \\sim C20 \\sim C18A \\sim C19A \\sim C20A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C105 \\sim C106 \\sim C108 \\sim C107: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C1A \\sim C1B \\sim C1C: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(Si20) = Uanis(C65) = Uanis(C66) = Uanis(C68) = Uanis(C67)
Uanis(Si24) = Uanis(C81) = Uanis(C82) = Uanis(C84) = Uanis(C83)
Uanis(Si15) = Uanis(C49) = Uanis(C50) = Uanis(C51) = Uanis(C52)
Uanis(Si28) = Uanis(C93) = Uanis(C94) = Uanis(C95) = Uanis(C96)
Uanis(Si4) = Uanis(C9) = Uanis(C10) = Uanis(C12) = Uanis(C11)
Uanis(Si3) = Uanis(C5) = Uanis(C6) = Uanis(C7) = Uanis(C8)
Uanis(Si13) = Uanis(C41) = Uanis(C42) = Uanis(C43) = Uanis(C44)
5. Rigid body (RIGU) restrains
 C1, C2, C4, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C14, C15, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C93
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C57, C58, C60, C59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33, C34, C36, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C77, C78, C80, C79
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C97, C98, C100, C99
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C26, C27, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C101, C102, C103, C104
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, C54, C56, C55
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C109, C110, C111, C112
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C89, C90, C92, C91
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, C23, C21, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85, C86, C88, C87
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C73, C74, C75, C76
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C69, C70, C72, C71
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Si9, O15, O18, Si13, O17, Si14, O16, Si10, O20, Si11, O24, Si15, O21, O22,
 Si16, O25, O26, Si12, O23, O19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C45, C46, C48, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C61, C62, C63, C64, C64A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37, C38, C39, C40, C40A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29, C30, C31, C32, C29A, C30A, C31A, C32A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18, C19, C20, C18A, C19A, C20A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C105, C106, C108, C107
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, C1B, C1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H62A)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(1)
 Sof(H62)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(1)
 Sof(H38A)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(2)
 Sof(H38)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(2)
 Sof(C30A)=Sof(H30A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C31A)=
 Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C29A)=Sof(H29C)=Sof(H29D)=1-FVAR(3)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C30)=
 Sof(H30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(3)
 Sof(H17C)=Sof(H17D)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(4)
 Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(4)
 Sof(H10P)=Sof(H10Q)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=1-FVAR(5)
 Sof(H10N)=Sof(H10O)=Sof(C106)=Sof(H106)=Sof(C107)=Sof(H10R)=Sof(H10S)=
 Sof(H10T)=Sof(C108)=Sof(H10U)=Sof(H10V)=Sof(H10W)=FVAR(5)
7.a Ternary CH refined with riding coordinates:
 C26(H26), C22(H22), C42(H42), C58(H58), C90(H90), C98(H98), C74(H74), C2(H2),
 C62(H62), C62(H62A), C34(H34), C14(H14), C18(H18), C78(H78), C82(H82),
 C38(H38), C38(H38A), C102(H102), C66(H66), C110(H110), C50(H50), C10(H10),
 C94(H94), C54(H54), C86(H86), C70(H70), C106(H106), C46(H46), C30(H30), C6(H6),
  C30A(H30A), C18A(H18A), C1B(H1BA)
7.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C61(H61A,H61B), C33(H33A,H33B), C57(H57A,H57B), C73(H73A,H73B),
 C97(H97A,H97B), C17(H17A,H17B), C17(H17C,H17D), C81(H81A,H81B), C109(H10D,
 H10E), C25(H25A,H25B), C93(H93A,H93B), C65(H65A,H65B), C13(H13A,H13B),
 C89(H89A,H89B), C37(H37A,H37B), C77(H77A,H77B), C53(H53A,H53B), C41(H41A,H41B),
  C101(H10F,H10G), C5(H5A,H5B), C49(H49A,H49B), C9(H9A,H9B), C21(H21A,H21B),
 C69(H69A,H69B), C85(H85A,H85B), C105(H10N,H10O), C105(H10P,H10Q), C29(H29A,
 H29B), C45(H45A,H45B), C29A(H29C,H29D)
7.c Me refined with riding coordinates:
 C100(H10A,H10B,H10C), C59(H59A,H59B,H59C), C23(H23A,H23B,H23C), C4(H4A,H4B,
 H4C), C60(H60A,H60B,H60C), C27(H27A,H27B,H27C), C16(H16A,H16B,H16C), C63(H63A,
 H63B,H63C), C92(H92A,H92B,H92C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C),
 C80(H80A,H80B,H80C), C3(H3A,H3B,H3C), C83(H83A,H83B,H83C), C39(H39A,H39B,H39C),
  C44(H44A,H44B,H44C), C103(H10H,H10I,H10J), C67(H67A,H67B,H67C), C99(H99A,H99B,
 H99C), C68(H68A,H68B,H68C), C104(H10K,H10L,H10M), C111(H11A,H11B,H11C),
 C36(H36A,H36B,H36C), C11(H11D,H11E,H11F), C28(H28A,H28B,H28C), C112(H11G,H11H,
 H11I), C88(H88A,H88B,H88C), C40(H40A,H40B,H40C), C79(H79A,H79B,H79C), C35(H35A,
 H35B,H35C), C12(H12A,H12B,H12C), C84(H84A,H84B,H84C), C95(H95A,H95B,H95C),
 C75(H75A,H75B,H75C), C20(H20A,H20B,H20C), C96(H96A,H96B,H96C), C64(H64A,H64B,
 H64C), C91(H91A,H91B,H91C), C24(H24A,H24B,H24C), C51(H51A,H51B,H51C), C56(H56A,
 H56B,H56C), C55(H55A,H55B,H55C), C72(H72A,H72B,H72C), C52(H52A,H52B,H52C),
 C87(H87A,H87B,H87C), C43(H43A,H43B,H43C), C76(H76A,H76B,H76C), C71(H71A,H71B,
 H71C), C107(H10R,H10S,H10T), C108(H10U,H10V,H10W), C32(H32A,H32B,H32C), C7(H7A,
 H7B,H7C), C31(H31A,H31B,H31C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C8(H8A,H8B,H8C), C64A(H64D,H64E,H64F), C40A(H40D,H40E,H40F), C32A(H32D,H32E,
 H32F), C31A(H31D,H31E,H31F), C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F),
 C1A(H1AA,H1AB,H1AC), C1C(H1CA,H1CB,H1CC)
;
_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 1.430
_oxdiff_exptl_absorpt_empirical_full_min 0.707
_publcif_funding_html
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;