Chiral Molecular Nanosilicas
Zong, Zhaohui; Hao, Aiyou; Xing, Pengyao; Zhao, Yanli; Chemical Science  (2022) –; doi:10.1039/D2SC00793B

data_1566607
_publ_section_title
;
 Chiral Molecular Nanosilicas
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00793B
_journal_year                    2022
_chemical_formula_moiety         'C92 H166 Fe N4 O28 Si16'
_chemical_formula_sum            'C92 H166 Fe N4 O28 Si16'
_chemical_formula_weight         2281.57
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-07-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-15 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2474(5)
_cell_length_b                   17.2899(8)
_cell_length_c                   46.6858(17)
_cell_measurement_reflns_used    6255
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.5890
_cell_measurement_theta_min      3.1520
_cell_volume                     13114.8(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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    -43.00  23.00   1.00    0.30    --  -48.45  38.00  60.00   66
  2  \w   -103.00 -77.00   1.00    0.30    --  -48.45-126.00-109.00   26
  3  \w    -40.00  25.00   1.00    0.30    --  -48.45  38.00-180.00   65
  4  \w   -161.00-133.00   1.00    2.70    --  -86.25  -7.00  67.00   28
  5  \w   -101.00 -23.00   1.00    2.70    --  -86.25 145.00-134.00   78
  6  \w     97.00 140.00   1.00    2.70    --  106.49 126.00 -33.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0082716000
_diffrn_orient_matrix_UB_12      0.0841079000
_diffrn_orient_matrix_UB_13      -0.0104579000
_diffrn_orient_matrix_UB_21      -0.0037938000
_diffrn_orient_matrix_UB_22      0.0285439000
_diffrn_orient_matrix_UB_23      0.0311859000
_diffrn_orient_matrix_UB_31      0.0943383000
_diffrn_orient_matrix_UB_32      -0.0061533000
_diffrn_orient_matrix_UB_33      0.0021690000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            42625
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        65.499
_diffrn_reflns_theta_max         65.499
_diffrn_reflns_theta_min         2.725
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       block
_exptl_crystal_F_000             4880
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dioxane/Cyclohexane'
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.422
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details
;
 Flack x determined using 4134 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1429
_refine_ls_number_reflns         20927
_refine_ls_number_restraints     994
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1694
_refine_ls_R_factor_gt           0.1309
_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^)+(0.2000P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3442
_refine_ls_wR_factor_ref         0.3804
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_full    0.851
_reflns_Friedel_fraction_max     0.851
_reflns_number_gt                14081
_reflns_number_total             20927
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00793b2.cif
_cod_data_source_block           210315c
_cod_database_code               1566607
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         FeSiC
_shelx_estimated_absorpt_t_max   0.871
_shelx_estimated_absorpt_t_min   0.826
_diffrn_oxdiff_digest_frames
;
01b2eb776a0e2f8049d12e19ba06070c85000402ea3
;
_diffrn_oxdiff_digest_hkl
;
01fd83eed472abc52ff81ce7f1597dce72dbee
;
_reflns_odcompleteness_completeness 77.72
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C64-C37 = C64-C61 = C64-C62
 1.53 with sigma of 0.01
 C75-C64 = C74-C37
 1.53 with sigma of 0.01
 C76-C64 = C64-C77 = C62-C74
 1.53 with sigma of 0.01
 C61-C74
 1.53 with sigma of 0.01
 Si5-C37 = Si5-C75
 1.85 with sigma of 0.01
 C69-C68 = C69-C43 = C70-C69
 1.53 with sigma of 0.01
 C52-C16
 1.53 with sigma of 0.01
 C82-C52 = C52-C16 = C81-C52
 1.53 with sigma of 0.01
 C82-C81
 2.6 with sigma of 0.02
 C83-C33
 1.53 with sigma of 0.01
 C81-C16
 2.4 with sigma of 0.02
 C94-C57 = C94-C95 = C94-C93
 1.53 with sigma of 0.01
 C85-C88 = C100-C85 = C85-C87
 1.53 with sigma of 0.01
 C100-C88
 2.4 with sigma of 0.02
 C100-C87
 2.3 with sigma of 0.02
 C88-C87
 2.4 with sigma of 0.02
 C54-C49 = C73-C72 = C67-C49 = C73-C54 = C73-C27 = C49-C27
 1.53 with sigma of 0.01
 C65-C33 = C56-C33 = C33-C13
 1.53 with sigma of 0.01
 C71-C33 = C65-C33
 1.53 with sigma of 0.01
 C63-C34 = C63-C46 = C66-C63
 1.53 with sigma of 0.01
 C78-C43 = C80-C78 = C79-C78
 1.53 with sigma of 0.01
 C80-C79
 2.4 with sigma of 0.02
 C97-C91 = C91-C58 = C96-C91
 1.53 with sigma of 0.01
 H96C-H58A
 2.2 with sigma of 0.02
 H58A-H96A
 2.2 with sigma of 0.02
 H57A-H93A
 2.2 with sigma of 0.02
 H82A_$1-H10B
 2.2 with sigma of 0.02
 H97B_$2-H66B
 2.2 with sigma of 0.02
 H66A-H97B_$2
 2.2 with sigma of 0.02
 H81B-H98C_$3
 2.2 with sigma of 0.02
 H98A_$3-H81B
 2.2 with sigma of 0.02
 C99-C53 = C98-C53 = C53-C51
 1.53 with sigma of 0.01
 H99B-H98A
 2.2 with sigma of 0.02
 H98B-H99B
 2.2 with sigma of 0.02
 Si14-O22 = Si10-O22 = Si11-O25 = Si16-O25 = Si11-O16 = Si10-O16 = Si10-O23 =
 Si13-O23 = Si12-O13 = Si14-O28 = Si16-O28 = Si14-O13 = Si15-O26 = Si12-O27 =
 Si15-O27 = Si15-O17 = Si9-O17 = Si9-O20 = Si9-O18 = Si11-O18 = Si12-O24 = Si13-
 O24 = Si13-O20 = Si16-O26
 1.59 with sigma of 0.01
 Si0A-O20 = Si0A-O0AA = Si1A-O0AA = Si1A-O27
 1.59 with sigma of 0.01
 Si13-C0AA
 1.8 with sigma of 0.02
 C1AA-C0AA = C2AA-C1AA = C3AA-C1AA
 1.53 with sigma of 0.01
 Si9-C31 = Si16-C87 = Si15-C57 = Si12-C58 = Si14-C51 = Si10-C29 = Si11-C86
 1.8 with sigma of 0.02
 H10C-H82A_$1
 2.2 with sigma of 0.02
 Si7-O21 = Si8-O21 = Si8-O19 = Si8-O9 = Si7-O4 = Si7-O14
 1.6 with sigma of 0.01
3. Rigid bond restraints
 Si9, Si11, Si15, Si16, O17, O18, O25, O26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C27, C49, C54, C67, C72, C73
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C33, C65, C71
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C46, C63, C34, C66
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C43, C68, C69, C70, C78, C79, C80
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Si7 \\sim C43 \\sim C68 \\sim C69 \\sim C70: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Si4 \\sim C16 \\sim C52 \\sim C81 \\sim C82: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Si16 \\sim C85 \\sim C87 \\sim C88 \\sim C100: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C84 \\sim C89 \\sim C90 \\sim C86: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
Si14 \\sim C51 \\sim C53 \\sim C98 \\sim C99: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Si12 \\sim Si15 \\sim O17 \\sim O27 \\sim C57 \\sim C93 \\sim C94 \\sim C95:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
Si12 \\sim C58 \\sim C91 \\sim C96 \\sim C97: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Si13: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
Si13 \\sim Si0A \\sim C0AA \\sim C1AA \\sim C2AA \\sim C3AA: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
C31 \\sim C45 \\sim C59 \\sim C55: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
C6AA \\sim C7AA \\sim C5AA \\sim C4AA \\sim Si8 \\sim O9 \\sim O19 \\sim O21:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(Si16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C48) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C36) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C2) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N3) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(N4) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C37) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq,
Uanis(C77) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C83) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C82)
\\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C26) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma
for terminal atoms of 0.01
Uanis(O1) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C86) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C90)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C73) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C72)
\\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C71) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C56)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C34) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C46)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70)
\\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O22) \\sim Ueq, Uanis(O28) \\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O25)
\\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(O20) \\sim Ueq,
Uanis(O17) \\sim Ueq, Uanis(O27) \\sim Ueq, Uanis(O26) \\sim Ueq, Uanis(O13)
\\sim Ueq, Uanis(Si11) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Si13) \\sim Ueq, Uanis(Si15) \\sim Ueq, Uanis(O13) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(Si13) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Si1A) \\sim Ueq, Uanis(O0AA) \\sim Ueq, Uanis(Si0A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C59)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4AA) \\sim Ueq, Uanis(C5AA) \\sim Ueq, Uanis(C6AA) \\sim Ueq,
Uanis(C7AA) \\sim Ueq, Uanis(Si8) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O19)
\\sim Ueq, Uanis(O21) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O9) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O21) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(H33A)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C83)=Sof(H83A)=Sof(H83B)=
 Sof(H83C)=1-FVAR(1)
 Sof(H33)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C65)=Sof(H65A)=Sof(H65B)=
 Sof(H65C)=FVAR(1)
 Sof(H27C)=Sof(H27D)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C72)=Sof(H72A)=
 Sof(H72B)=Sof(H72C)=Sof(C73)=Sof(H73)=1-FVAR(2)
 Sof(H27A)=Sof(H27B)=Sof(C49)=Sof(H49)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C67)=
 Sof(H67A)=Sof(H67B)=Sof(H67C)=FVAR(2)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=
 Sof(C74)=Sof(H74)=Sof(C75)=Sof(H75A)=Sof(H75B)=1-FVAR(3)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C64)=Sof(H64)=Sof(C76)=Sof(H76A)=Sof(H76B)=
 Sof(H76C)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=FVAR(3)
 Sof(H43C)=Sof(H43D)=Sof(C78)=Sof(H78)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=
 Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=1-FVAR(4)
 Sof(H43A)=Sof(H43B)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=Sof(H69)=
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(4)
 Sof(Si1A)=Sof(Si0A)=Sof(O0AA)=1-FVAR(5)
 Sof(Si12)=Sof(Si13)=Sof(O24)=FVAR(5)
6.a Riding coordinates:
 N1(H1), C54(H54A,H54B,H54C), C54(H54D,H54E,H54F), C55(H55A,H55B,H55C),
 C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C79(H79A,H79B,H79C), C80(H80A,H80B,
 H80C), C89(H89A,H89B,H89C)
6.b Ternary CH refined with riding coordinates:
 C6(H6), C22(H22), C24(H24), C33(H33), C33(H33A), C45(H45), C49(H49), C52(H52),
  C53(H53), C63(H63), C64(H64), C69(H69), C73(H73), C74(H74), C78(H78),
 C84(H84), C85(H85), C91(H91), C94(H94), C1AA(H1AA), C5AA(H5AA)
6.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C13(H13A,H13B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
 C21(H21A,H21B), C26(H26A,H26B), C27(H27A,H27B), C27(H27C,H27D), C28(H28A,H28B),
  C29(H29A,H29B), C31(H31A,H31B), C34(H34A,H34B), C37(H37A,H37B), C41(H41A,
 H41B), C43(H43A,H43B), C43(H43C,H43D), C51(H51A,H51B), C57(H57A,H57B),
 C58(H58A,H58B), C75(H75A,H75B), C86(H86A,H86B), C87(H87A,H87B), C0AA(H0AA,
 H0AB), C4AA(H4AA,H4AB)
6.d Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), N4(H4), C8(H8), C9(H9), C10(H10), C12(H12), C15(H15),
 C19(H19), C20(H20), C25(H25), C32(H32), C35(H35), C36(H36), C38(H38), C39(H39),
  C42(H42), C44(H44), C48(H48), C50(H50)
6.e Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C56(H56A,H56B,H56C), C59(H59A,H59B,H59C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C70(H70A,
 H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C76(H76A,H76B,H76C),
 C77(H77A,H77B,H77C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C83(H83A,H83B,
 H83C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C93(H93A,H93B,H93C), C95(H95A,
 H95B,H95C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C),
 C99(H99A,H99B,H99C), C100(H10A,H10B,H10C), C3AA(H3AA,H3AB,H3AC), C2AA(H2AA,
 H2AB,H2AC), C7AA(H7AA,H7AB,H7AC), C6AA(H6AA,H6AB,H6AC)
;
_shelx_res_checksum              8498
_shelx_hkl_checksum              46626
_shelx_fab_checksum              93908
_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 1.309
_oxdiff_exptl_absorpt_empirical_full_min 0.708