Stepwise reduction of a corannulene-based helical molecular nanographene with Na metal
Zhou, Zheng; Zhu, Yikun; Fernández-García, Jesús M.; Wei, Zheng; Fernández, Israel; Petrukhina, Marina A.; Martín, Nazario; Chemical Communications  (2022) –; doi:10.1039/D2CC00971D

data_7129903
_publ_section_title
;
 Stepwise reduction of a corannulene-based helical molecular nanographene
 with Na metal
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00971D
_journal_year                    2022
_chemical_formula_moiety         '(C76 H64), (C32 H64 Na2 O14), 0.5(C6 H14)'
_chemical_formula_sum            'C111 H135 Na2 O14'
_chemical_formula_weight         1739.16
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-10-13
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2022-01-18 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                105.9780(10)
_cell_angle_beta                 93.6390(10)
_cell_angle_gamma                102.3500(10)
_cell_formula_units_Z            2
_cell_length_a                   16.9258(9)
_cell_length_b                   16.9445(8)
_cell_length_c                   17.9330(9)
_cell_measurement_reflns_used    9613
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.27
_cell_measurement_theta_min      2.28
_cell_volume                     4788.9(4)
_computing_cell_refinement       'SAINT V.8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 v.2014.9-0 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V.8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            'Pilatus3 \\times 2M detector'
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Bruker D8 fixed-chi'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.61992
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.928
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            92339
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        21.836
_diffrn_reflns_theta_max         23.500
_diffrn_reflns_theta_min         1.039
_diffrn_source                   synchrotron
_diffrn_source_type
'Insertion Device, Station 15 ID-B, APS, Argonne Nat'l Lab'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker, 2016/2) was 
used for absorption 
correction. wR2(int) was 0.1436 before 
and 0.0592 after correction. The 
Ratio of minimum to maximum 
transmission is 0.7286. The \l/2 correction 
factor is not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1870
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.004
_exptl_crystal_size_min          0.003
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.463
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1691
_refine_ls_number_reflns         19673
_refine_ls_number_restraints     2667
_refine_ls_restrained_S_all      1.515
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0977
_refine_ls_shift/su_max          0.000
_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          0.3173
_refine_ls_wR_factor_ref         0.3347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15247
_reflns_number_total             19673
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc00971d2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7129903
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   1.000
_shelx_estimated_absorpt_t_min   0.994
_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
 O4-C82 = O4-C83 = O5-C84 = O5-C85 = O6-C86 = O6-C87 = O1-C88 = O1-C77 = O2-
 C78 = O2-C79 = O3-C80 = O3-C81
 1.43 with sigma of 0.02
 C81-C82 = C80-C79 = C77-C78 = C87-C88 = C85-C86 = C84-C83
 1.54 with sigma of 0.02
 C72-C69 = C71-C69 = C70-C69
 1.54 with sigma of 0.02
 O9-C103 = O9-C102 = O10-C101 = O10-C100 = O11-C99 = O11-C98 = O12-C97 = O12-
 C96 = O13-C95 = O13-C94 = O8-C93 = O8-C104
 1.43 with sigma of 0.02
 C103-C104 = C93-C94 = C95-C96 = C97-C98 = C100-C99 = C102-C101
 1.54 with sigma of 0.02
 O14-C105 = O14-C108
 1.43 with sigma of 0.02
 C106-C105 = C107-C106 = C107-C108
 1.54 with sigma of 0.02
 C1N-C65 = C68-C65 = C124-C65 = C67-C65 = C1O-C65 = C66-C65
 1.54 with sigma of 0.02
 C61-C21 = C1P-C21 = C64-C61 = C1Q-C1P = C1R-C1P = C61-C63 = C125-C1P = C62-C61
 1.54 with sigma of 0.02
 O4-O3 \\sim O3-O2 \\sim O2-O1 \\sim O1-O6 \\sim O6-O5 \\sim O5-O4
 with sigma of 0.02
 C86-C87 \\sim C02P-C112
 with sigma of 0.04
 O4-C84 \\sim O1A-C116
 with sigma of 0.04
 O2-C77 \\sim O3A-C111
 with sigma of 0.04
 O5-C85 \\sim O6A-C114
 with sigma of 0.02
 O3-C79 \\sim O2A-C1A
 with sigma of 0.04
 O4-C82 \\sim O1A-C113
 with sigma of 0.02
 O4-C83 \\sim O1A-C115
 with sigma of 0.02
 O6-C86 \\sim O5A-C02P
 with sigma of 0.02
 O6-C87 \\sim O5A-C112
 with sigma of 0.02
 O5-C84 \\sim O6A-C116
 with sigma of 0.02
 C88-C87 \\sim C0-C112
 with sigma of 0.02
 O6-C88 \\sim O5A-C0
 with sigma of 0.04
 C88-C77 \\sim C0-C111
 with sigma of 0.04
 O1-C77 \\sim O4A-C111
 with sigma of 0.02
 O1-C87 \\sim O4A-C112
 with sigma of 0.04
 C82-O3 \\sim C113-O2A
 with sigma of 0.04
 C82-C81 \\sim C113-C03N
 with sigma of 0.02
 C86-C85 \\sim C02P-C114
 with sigma of 0.02
 O3-C81 \\sim O2A-C03N
 with sigma of 0.02
 O3-C80 \\sim O2A-C2A
 with sigma of 0.02
 C85-C84 \\sim C114-C116
 with sigma of 0.04
 O2-C78 \\sim O3A-C110
 with sigma of 0.02
 O2-C79 \\sim O3A-C1A
 with sigma of 0.02
 C88-O1 \\sim C0-O4A
 with sigma of 0.02
 C78-C77 \\sim C110-C111
 with sigma of 0.02
 O4-C81 \\sim O1A-C03N
 with sigma of 0.04
 O6-C85 \\sim O5A-C114
 with sigma of 0.04
 O1-C78 \\sim O4A-C110
 with sigma of 0.04
 C82-C83 \\sim C113-C115
 with sigma of 0.04
 C83-C84 \\sim C115-C116
 with sigma of 0.02
 O2-C80 \\sim O3A-C2A
 with sigma of 0.04
 C78-C79 \\sim C110-C1A
 with sigma of 0.04
 C79-C80 \\sim C1A-C2A
 with sigma of 0.02
 C81-C80 \\sim C03N-C2A
 with sigma of 0.04
 O5-C86 \\sim O6A-C02P
 with sigma of 0.04
 O5-C83 \\sim O6A-C115
 with sigma of 0.04
 C70-C71 \\sim C126-C118
 with sigma of 0.04
 C31-C71 \\sim C31-C118
 with sigma of 0.04
 C70-C72 \\sim C126-C117
 with sigma of 0.04
 C72-C71 \\sim C117-C118
 with sigma of 0.04
 C31-C70 \\sim C31-C126
 with sigma of 0.04
 C31-C72 \\sim C31-C117
 with sigma of 0.04
 C31-C69 \\sim C31-C109
 with sigma of 0.02
 C69-C70 \\sim C109-C126
 with sigma of 0.02
 C69-C72 \\sim C109-C117
 with sigma of 0.02
 C69-C71 \\sim C109-C118
 with sigma of 0.02
 O8-O13 \\sim O13-O12 \\sim O12-O11 \\sim O11-O10 \\sim O10-O9 \\sim O9-O8
 with sigma of 0.02
 C105-C106 \\sim C127-C119
 with sigma of 0.02
 C105-C108 \\sim C127-C120
 with sigma of 0.04
 C106-C107 \\sim C119-C10
 with sigma of 0.02
 C108-C107 \\sim C120-C10
 with sigma of 0.02
 C105-C107 \\sim C127-C10
 with sigma of 0.04
 C106-C108 \\sim C119-C120
 with sigma of 0.04
 O14-C106 \\sim O0-C119
 with sigma of 0.04
 O14-C107 \\sim O0-C10
 with sigma of 0.04
 O14-C105 \\sim O0-C127
 with sigma of 0.02
 O14-C108 \\sim O0-C120
 with sigma of 0.02
 O11-C97 \\sim O15-C1G
 with sigma of 0.04
 O10-C100 \\sim O21-C1E
 with sigma of 0.02
 Na2-C99 \\sim Na2-C02V
 with sigma of 0.04
 O10-C99 \\sim O21-C02V
 with sigma of 0.04
 O8-C104 \\sim O22-C122
 with sigma of 0.02
 C97-C96 \\sim C1G-C1I
 with sigma of 0.04
 O8-C103 \\sim O22-C1B
 with sigma of 0.04
 O10-C101 \\sim O21-C1C
 with sigma of 0.02
 O9-C104 \\sim O16-C122
 with sigma of 0.04
 O8-C93 \\sim O22-C1F
 with sigma of 0.02
 O11-C99 \\sim O15-C02V
 with sigma of 0.02
 O11-C98 \\sim O15-C02{
 with sigma of 0.02
 O9-C103 \\sim O16-C1B
 with sigma of 0.02
 O9-C102 \\sim O16-C1H
 with sigma of 0.02
 C96-C95 \\sim C1I-C1J
 with sigma of 0.02
 O9-C101 \\sim O16-C1C
 with sigma of 0.04
 O12-C98 \\sim O17-C02{
 with sigma of 0.04
 O13-C96 \\sim O18-C1I
 with sigma of 0.04
 O10-C102 \\sim O21-C1H
 with sigma of 0.04
 C103-C102 \\sim C1B-C1H
 with sigma of 0.04
 O8-C94 \\sim O22-C1D
 with sigma of 0.04
 O11-C100 \\sim O15-C1E
 with sigma of 0.04
 C94-C95 \\sim C1D-C1J
 with sigma of 0.04
 C99-C98 \\sim C02V-C02{
 with sigma of 0.04
 O12-C95 \\sim O17-C1J
 with sigma of 0.04
 O12-C97 \\sim O17-C1G
 with sigma of 0.02
 O12-C96 \\sim O17-C1I
 with sigma of 0.02
 O13-C93 \\sim O18-C1F
 with sigma of 0.04
 O13-C94 \\sim O18-C1D
 with sigma of 0.02
 O13-C95 \\sim O18-C1J
 with sigma of 0.02
 C101-C100 \\sim C1C-C1E
 with sigma of 0.04
 C104-C103 \\sim C122-C1B
 with sigma of 0.02
 C101-C102 \\sim C1C-C1H
 with sigma of 0.02
 C94-C93 \\sim C1D-C1F
 with sigma of 0.02
 C99-C100 \\sim C02V-C1E
 with sigma of 0.02
 C98-C97 \\sim C02{-C1G
 with sigma of 0.02
 C104-C93 \\sim C122-C1F
 with sigma of 0.04
 C92-C91 \\sim C123-C1M
 with sigma of 0.02
 O7-C92 \\sim O19-C123
 with sigma of 0.02
 C90-C89 \\sim C1L-C1K
 with sigma of 0.02
 C90-C91 \\sim C1L-C1M
 with sigma of 0.02
 C92-C89 \\sim C123-C1K
 with sigma of 0.04
 O7-C90 \\sim O19-C1L
 with sigma of 0.04
 O7-C91 \\sim O19-C1M
 with sigma of 0.04
 C92-C90 \\sim C123-C1L
 with sigma of 0.04
 C89-C91 \\sim C1K-C1M
 with sigma of 0.04
 O7-C89 \\sim O19-C1K
 with sigma of 0.02
 C65-C67 \\sim C65-C124
 with sigma of 0.02
 C65-C66 \\sim C65-C1O
 with sigma of 0.02
 C65-C68 \\sim C65-C1N
 with sigma of 0.02
 C124-C1O \\sim C1O-C1N \\sim C1N-C124
 with sigma of 0.02
 C63-C61 \\sim C1R-C1P
 with sigma of 0.02
 C61-C62 \\sim C1P-C125
 with sigma of 0.02
 C21-C63 \\sim C21-C1R
 with sigma of 0.04
 C64-C62 \\sim C1Q-C125
 with sigma of 0.04
 C21-C61 \\sim C21-C1P
 with sigma of 0.02
 C61-C64 \\sim C1P-C1Q
 with sigma of 0.02
 C21-C64 \\sim C21-C1Q
 with sigma of 0.04
 C21-C62 \\sim C21-C125
 with sigma of 0.04
 C63-C64 \\sim C1R-C1Q
 with sigma of 0.04
 C63-C62 \\sim C1R-C125
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C57 \\sim C58 \\sim C03D \\sim C60 \\sim C03H \\sim C03J \\sim C59: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O5 \\sim O4 \\sim O6 \\sim C88 \\sim O1 \\sim C82 \\sim C86 \\sim O3 \\sim O2
\\sim C78 \\sim C77 \\sim C87 \\sim C85 \\sim C83 \\sim C84 \\sim C81 \\sim C79
\\sim C80 \\sim O6A \\sim O1A \\sim O5A \\sim C0 \\sim O4A \\sim C113 \\sim
C02P \\sim O2A \\sim O3A \\sim C110 \\sim C111 \\sim C112 \\sim C114 \\sim C115
\\sim C116 \\sim C03N \\sim C1A \\sim C2A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C69 \\sim C70 \\sim C72 \\sim C71 \\sim C117 \\sim C109 \\sim C118 \\sim C126:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C98 \\sim O15 \\sim O11 \\sim O0 \\sim O14 \\sim O8 \\sim O13 \\sim O10 \\sim
O17 \\sim O18 \\sim O12 \\sim C02V \\sim C02{ \\sim C99 \\sim C127 \\sim C120
\\sim C105 \\sim C108 \\sim C104 \\sim C93 \\sim C94 \\sim C95 \\sim C101 \\sim
C100 \\sim C1G \\sim C1I \\sim C1D \\sim C1J \\sim C97 \\sim C96 \\sim C1E
\\sim C119 \\sim C10 \\sim C106 \\sim C107 \\sim C103 \\sim C102 \\sim C1F
\\sim O21 \\sim O9 \\sim O22 \\sim C1C \\sim C122 \\sim C1H \\sim C1B \\sim
O16: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O7 \\sim C92 \\sim C90 \\sim C89 \\sim C91 \\sim C123 \\sim O19 \\sim C1K \\sim
C1L \\sim C1M: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C65 \\sim C68 \\sim C67 \\sim C66 \\sim C124 \\sim C1N \\sim C1O: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C63 \\sim C61 \\sim C64 \\sim C62 \\sim C125 \\sim C1P \\sim C1Q \\sim C1R:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C57, C58, C03D, C60, C03H, C03J, C59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, O4, O6, C88, O1, C82, C86, O3, O2, C78, C77, C87, C85, C83, C84, C81, C79,
  C80, O6A, O1A, O5A, C0, O4A, C113, C02P, O2A, O3A, C110, C111, C112, C114,
 C115, C116, C03N, C1A, C2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C69, C70, C72, C71, C117, C109, C118, C126
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1J, O15, O11, O0, O14, O8, O13, O10, O17, O18, O12, C02V, C02{, C99, C98,
 C127, C120, C105, C108, C104, C93, C94, C95, C101, C100, C1G, C1I, C1D, C97,
 C96, C1E, C119, C10, C106, C107, C103, C102, C1F, O21, O9, O22, C1C, C122, C1H,
  C1B, O16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7, C92, C90, C89, C91, C123, O19, C1K, C1L, C1M
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C65, C68, C67, C66, C124, C1N, C1O
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C63, C61, C64, C62, C125, C1P, C1Q, C1R
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C03D)=Sof(H03A)=Sof(H03B)=Sof(H03C)=Sof(C03H)=Sof(H03D)=Sof(H03E)=
 Sof(H03F)=Sof(C03J)=Sof(H03G)=Sof(H03H)=Sof(H03I)=1-FVAR(1)
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(1)
 Sof(O6A)=Sof(O1A)=Sof(O5A)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(O4A)=Sof(C113)=
 Sof(H11G)=Sof(H11H)=Sof(C02P)=Sof(H02A)=Sof(H02B)=Sof(O2A)=Sof(O3A)=Sof(C110)=
 Sof(H11I)=Sof(H11J)=Sof(C111)=Sof(H11K)=Sof(H11L)=Sof(C112)=Sof(H11M)=
 Sof(H11N)=Sof(C114)=Sof(H11O)=Sof(H11P)=Sof(C115)=Sof(H11Q)=Sof(H11R)=
 Sof(C116)=Sof(H11S)=Sof(H11T)=Sof(C03N)=Sof(H03J)=Sof(H03K)=Sof(C1A)=Sof(H1AA)=
 Sof(H1AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=1-FVAR(2)
 Sof(O5)=Sof(O4)=Sof(O6)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(O1)=Sof(C82)=
 Sof(H82A)=Sof(H82B)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(O3)=Sof(O2)=Sof(C78)=
 Sof(H78A)=Sof(H78B)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C87)=Sof(H87A)=Sof(H87B)=
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(C84)=Sof(H84A)=
 Sof(H84B)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(C80)=
 Sof(H80A)=Sof(H80B)=FVAR(2)
 Sof(C117)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C109)=Sof(C118)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=Sof(C126)=Sof(H12A)=Sof(H12B)=Sof(H12C)=1-FVAR(3)
 Sof(C69)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C72)=Sof(H72A)=Sof(H72B)=
 Sof(H72C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=FVAR(3)
 Sof(O0)=Sof(C127)=Sof(H12L)=Sof(H12M)=Sof(C119)=Sof(H11U)=Sof(H11V)=Sof(C120)=
 Sof(H12N)=Sof(H12O)=Sof(C10)=Sof(H10S)=Sof(H10T)=1-FVAR(4)
 Sof(O14)=Sof(C105)=Sof(H10A)=Sof(H10B)=Sof(C106)=Sof(H10C)=Sof(H10D)=
 Sof(C108)=Sof(H10G)=Sof(H10H)=Sof(C107)=Sof(H10M)=Sof(H10N)=FVAR(4)
 Sof(O21)=Sof(O22)=Sof(O15)=Sof(O16)=Sof(O17)=Sof(O18)=Sof(C122)=Sof(H12P)=
 Sof(H12Q)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C1D)=
 Sof(H1DA)=Sof(H1DB)=Sof(C02V)=Sof(H02C)=Sof(H02D)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=
 Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(C02{)=Sof(H02E)=Sof(H02F)=Sof(C1G)=Sof(H1GA)=
 Sof(H1GB)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(C1J)=
 Sof(H1JA)=Sof(H1JB)=1-FVAR(5)
 Sof(O10)=Sof(O8)=Sof(O11)=Sof(O9)=Sof(O12)=Sof(O13)=Sof(C104)=Sof(H10E)=
 Sof(H10F)=Sof(C103)=Sof(H10I)=Sof(H10J)=Sof(C101)=Sof(H10K)=Sof(H10L)=Sof(C94)=
 Sof(H94A)=Sof(H94B)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(C100)=Sof(H10O)=Sof(H10P)=
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(C97)=Sof(H97A)=
 Sof(H97B)=Sof(C102)=Sof(H10Q)=Sof(H10R)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(C95)=
 Sof(H95A)=Sof(H95B)=FVAR(5)
 Sof(C123)=Sof(H12J)=Sof(H12K)=Sof(O19)=Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(C1L)=
 Sof(H1LA)=Sof(H1LB)=Sof(C1M)=Sof(H1MA)=Sof(H1MB)=1-FVAR(6)
 Sof(O7)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(C89)=
 Sof(H89A)=Sof(H89B)=Sof(C91)=Sof(H91A)=Sof(H91B)=FVAR(6)
 Sof(C124)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C1N)=Sof(H1NA)=Sof(H1NB)=
 Sof(H1NC)=Sof(C1O)=Sof(H1OA)=Sof(H1OB)=Sof(H1OC)=1-FVAR(7)
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(7)
 Sof(C125)=Sof(H12G)=Sof(H12H)=Sof(H12I)=Sof(C1P)=Sof(C1Q)=Sof(H1QA)=Sof(H1QB)=
 Sof(H1QC)=Sof(C1R)=Sof(H1RA)=Sof(H1RB)=Sof(H1RC)=1-FVAR(8)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C61)=Sof(C64)=Sof(H64A)=Sof(H64B)=
 Sof(H64C)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(8)
6.a Secondary CH2 refined with riding coordinates:
 C105(H10A,H10B), C88(H88A,H88B), C82(H82A,H82B), C106(H10C,H10D), C92(H92A,
 H92B), C104(H10E,H10F), C108(H10G,H10H), C103(H10I,H10J), C101(H10K,H10L),
 C94(H94A,H94B), C86(H86A,H86B), C107(H10M,H10N), C99(H99A,H99B), C100(H10O,
 H10P), C93(H93A,H93B), C90(H90A,H90B), C98(H98A,H98B), C78(H78A,H78B),
 C89(H89A,H89B), C97(H97A,H97B), C91(H91A,H91B), C102(H10Q,H10R), C96(H96A,
 H96B), C77(H77A,H77B), C87(H87A,H87B), C95(H95A,H95B), C85(H85A,H85B),
 C83(H83A,H83B), C84(H84A,H84B), C81(H81A,H81B), C79(H79A,H79B), C80(H80A,H80B),
  C0(H0A,H0B), C113(H11G,H11H), C02P(H02A,H02B), C110(H11I,H11J), C111(H11K,
 H11L), C112(H11M,H11N), C114(H11O,H11P), C115(H11Q,H11R), C116(H11S,H11T),
 C03N(H03J,H03K), C1A(H1AA,H1AB), C2A(H2AA,H2AB), C127(H12L,H12M), C119(H11U,
 H11V), C120(H12N,H12O), C10(H10S,H10T), C122(H12P,H12Q), C1B(H1BA,H1BB),
 C1C(H1CA,H1CB), C1D(H1DA,H1DB), C02V(H02C,H02D), C1E(H1EA,H1EB), C1F(H1FA,
 H1FB), C02{(H02E,H02F), C1G(H1GA,H1GB), C1H(H1HA,H1HB), C1I(H1IA,H1IB),
 C1J(H1JA,H1JB), C123(H12J,H12K), C1K(H1KA,H1KB), C1L(H1LA,H1LB), C1M(H1MA,H1MB)
6.b Me refined with riding coordinates:
 C1N(H1NA,H1NB,H1NC)
6.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C14(H14), C35(H35), C8(H8), C37(H37), C25(H25), C15(H15), C27(H27),
 C7(H7), C20(H20), C32(H32), C22(H22), C41(H41), C30(H30), C42(H42), C44(H44),
 C45(H45), C47(H47), C48(H48)
6.d Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C63(H63A,H63B,
 H63C), C68(H68A,H68B,H68C), C67(H67A,H67B,H67C), C64(H64A,H64B,H64C), C66(H66A,
 H66B,H66C), C62(H62A,H62B,H62C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C),
 C71(H71A,H71B,H71C), C58(H58A,H58B,H58C), C03D(H03A,H03B,H03C), C60(H60A,H60B,
 H60C), C03H(H03D,H03E,H03F), C03J(H03G,H03H,H03I), C59(H59A,H59B,H59C),
 C117(H11A,H11B,H11C), C118(H11D,H11E,H11F), C126(H12A,H12B,H12C), C124(H12D,
 H12E,H12F), C1O(H1OA,H1OB,H1OC), C125(H12G,H12H,H12I), C1Q(H1QA,H1QB,H1QC),
 C1R(H1RA,H1RB,H1RC)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              69882
_shelx_fab_checksum              24061
_olex2_submission_special_instructions 'No special instructions were received'