Assembly of strongly phosphorescent hetero-bimetallic and -trimetallic [2]catenane structures based on a coinage metal alkynyl system
Chang, Xiao-Yong; Xu, Guang-Tao; Cao, Bei; Wang, Juan-Yu; Huang, Jie-Sheng; Che, Chi-Ming; Chem. Sci.  (2017) –; doi:10.1039/C7SC03529B

data_1547533
_publ_section_title
;
 Assembly of strongly phosphorescent hetero-bimetallic and -trimetallic
 [2]catenane structures based on a coinage metal alkynyl system
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC03529B
_journal_year                    2017
_chemical_formula_moiety         'C324 H396 Ag2.88 Au6 Cu3.12'
_chemical_formula_sum            'C324 H396 Ag2.88 Au6 Cu3.12'
_chemical_formula_weight         5980.87
_chemical_name_systematic        C6-FluoAuAgCu
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-06-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-06-05 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.112(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   80.200(4)
_cell_length_b                   18.8497(10)
_cell_length_c                   51.113(3)
_cell_measurement_reflns_used    9344
_cell_measurement_temperature    200
_cell_measurement_theta_max      64.680
_cell_measurement_theta_min      3.619
_cell_volume                     60796(6)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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      200
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       93
_diffrn_reflns_limit_h_min       -94
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            306222
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        65.120
_diffrn_reflns_theta_max         65.120
_diffrn_reflns_theta_min         1.400
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.339
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1168 before and 0.0836 after correction. The Ratio of minimum to maximum transmission is 0.6808. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             24318
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene/MeCN'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.827
_refine_diff_density_min         -1.757
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3372
_refine_ls_number_reflns         51468
_refine_ls_number_restraints     1326
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0663P)^2^+949.8705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                36970
_reflns_number_total             51468
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc03529b2.cif
_cod_data_source_block           cxy660_0m
_cod_database_code               1547533
_shelx_shelxl_version_number     2016/6
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Cu1A, Ag1}
{Cu2A, Ag2}
{Ag3, Cu3A}
{Ag6, Cu6A}
{Cu4A, Ag4}
{Cu5A, Ag5}
3. Restrained distances
 C33G-C21G = C22G-C21G = C33G-C34G = C22G-C23G = C35G-C34G = C24G-C23G
 1.54 with sigma of 0.02
 C37G-C38G
 1.54 with sigma of 0.02
 C40L-C3L
 1.54 with sigma of 0.02
 C27L-C14L = C40L-C20L
 1.53 with sigma of 0.02
 C41L-C40L = C41L-C42L = C43L-C42L = C43L-C44L = C44L-C45L = C46L-C45L
 1.54 with sigma of 0.02
 C28L-C27L = C28L-C29L = C30L-C29L = C30L-C31L = C31L-C32L = C33L-C32L = C25L-
 C26L = C24L-C25L = C23L-C24L
 1.53 with sigma of 0.02
 C40L-C39L = C27L-C26L = C25L-C26L = C38L-C39L = C37L-C38L = C24L-C25L = C23L-
 C24L = C36L-C37L = C36L-C35L = C23L-C22L = C21L-C22L = C34L-C35L
 1.54 with sigma of 0.02
 C35G-C36G = C24G-C25G
 1.54 with sigma of 0.02
 C26G-C25G = C27G-C26G
 1.54 with sigma of 0.02
 C37G-C36G
 1.54 with sigma of 0.02
 C25B-C24B = C28B-C24B = C29B-C28B = C30B-C29B = C26B-C25B = C27B-C26B
 1.54 with sigma of 0.02
 C26E-C27E = C28E-C29E = C26E-C25E = C28E-C25E
 1.54 with sigma of 0.02
 C17F-C18F = C30F-C18F = C28F-C29F = C15F-C16F = C30F-C29F = C17F-C16F
 1.54 with sigma of 0.02
 C23F-C31F = C23F-C24F = C32F-C31F = C25F-C24F = C32F-C33F = C25F-C26F = C27F-
 C26F = C34F-C33F
 1.54 with sigma of 0.02
 C16E-C15E
 1.54 with sigma of 0.02
 C32I-C20I = C20I-C19I = C18I-C19I = C31I-C32I = C30I-C31I = C17I-C18I = C30I-
 C29I = C17I-C16I = C16I-C15I = C29I-C28I
 1.54 with sigma of 0.02
 C22D-C23D = C22D-C28D = C5FB-C28D = C24D-C23D = C24D-C25D = C5FB-C29D = C30D-
 C29D = C26D-C25D
 1.54 with sigma of 0.02
 C20G-C32G = C20G-C19G = C31G-C32G = C18G-C19G = C18G-C17G = C31G-C30G = C16G-
 C17G = C30G-C29G = C15G-C16G = C29G-C28G
 1.54 with sigma of 0.02
 C14A-C13A = C14A-C15A = C16A-C15A = C16A-C17A = C18A-C17A = C18A-C19A = C20A-
 C19A = C20A-C21A = C29A-C28A = C29A-C30A = C31A-C30A = C32A-C31A = C32A-C33A =
 C35A-C34A = C35A-C36A = C37A-C36A = C22A-C21A = C25A-C22A = C38A-C37A = C38A-
 C39A = C25A-C23A = C39A-C40A = C23A-C24A
 1.54 with sigma of 0.02
 C22H-C21H = C28H-C21H = C23H-C22H = C29H-C28H = C23H-C24H = C29H-C30H = C31H-
 C30H = C25H-C24H = C32H-C31H = C32H-C33H = C26H-C25H = C26H-C27H
 1.54 with sigma of 0.02
 C24K-C23K = C28K-C23K = C24K-C25K = C28K-C29K = C26K-C25K = C30K-C29K = C26K-
 C27K = C30K-C31K
 1.54 with sigma of 0.02
 C18E-C17E = C16E-C15E
 1.54 with sigma of 0.02
 C16E-C17E
 1.54 with sigma of 0.02
 C16J-C15J = C29J-C28J = C17J-C16J = C30J-C29J = C31J-C30J = C18J-C17J = C32J-
 C31J = C19J-C18J = C33J-C32J = C20J-C19J = C21J-C20J = C34J-C33J = C35J-C34J =
 C22J-C21J = C36J-C35J = C23J-C22J = C37J-C36J = C24J-C23J = C38J-C37J = C25J-
 C24J = C39J-C38J = C46J-C25J = C40J-C39J = C46J-C27J
 1.54 with sigma of 0.02
 Au6-C1I
 2 with sigma of 0.02
 C5I-C2I
 1.46 with sigma of 0.02
 C2I-C1I
 1.2 with sigma of 0.02
 C33I-C23I = C24I-C23I = C25I-C24I = C34I-C33I = C25I-C26I = C34I-C35I = C27I-
 C26I = C35I-C36I
 1.54 with sigma of 0.02
 C18B-C17B = C17B-C16B
 1.54 with sigma of 0.02
 C26C-C27C = C39C-C40C = C39C-C38C = C26C-C25C = C25C-C24C = C38C-C37C = C36C-
 C37C = C23C-C24C = C36C-C35C = C23C-C22C = C35C-C34C = C22C-C21C = C33C-C34C =
 C20C-C21C = C32C-C33C = C19C-C20C = C32C-C31C = C19C-C18C = C17C-C18C = C30C-
 C31C = C30C-C29C = C17C-C16C = C15C-C16C = C28C-C29C
 1.54 with sigma of 0.02
 C21G-C34G
 2.52 with sigma of 0.04
 C21G-C23G
 2.52 with sigma of 0.04
 C33G-C35G = C22G-C24G
 2.52 with sigma of 0.04
 C37G-C35G
 2.52 with sigma of 0.04
 C40L-C42L = C41L-C43L = C44L-C46L = C27L-C29L = C28L-C30L = C31L-C33L
 2.52 with sigma of 0.04
 C42L-C44L = C43L-C45L = C30L-C32L = C31L-C29L
 2.52 with sigma of 0.04
 C40L-C38L = C39L-C37L = C36L-C34L = C27L-C25L = C26L-C24L = C23L-C21L
 2.52 with sigma of 0.04
 C38L-C36L = C37L-C35L = C22L-C24L = C23L-C25L
 2.52 with sigma of 0.04
 C39L-C41L = C28L-C26L
 2.52 with sigma of 0.04
 C36G-C34G = C25G-C23G
 2.52 with sigma of 0.04
 C24G-C26G = C25G-C27G
 2.52 with sigma of 0.04
 C38G-C36G
 2.52 with sigma of 0.04
 C28B-C30B = C25B-C27B = C24B-C29B
 2.52 with sigma of 0.04
 C24B-C26B = C28B-C23B
 2.52 with sigma of 0.04
 C23B-C25B
 2.52 with sigma of 0.04
 C27E-C25E
 2.52 with sigma of 0.04
 C29E-C25E
 2.52 with sigma of 0.04
 C28E-C24E
 2.52 with sigma of 0.04
 C26E-C24E
 2.52 with sigma of 0.04
 C15F-C17F = C28F-C30F = C29F-C18F
 2.52 with sigma of 0.04
 C16F-C18F = C17F-C19F
 2.52 with sigma of 0.04
 C30F-C19F
 2.52 with sigma of 0.04
 C34F-C32F = C33F-C31F = C27F-C25F = C26F-C24F
 2.52 with sigma of 0.04
 C32F-C23F
 2.52 with sigma of 0.04
 C25F-C23F
 2.52 with sigma of 0.04
 C24F-C22F
 2.52 with sigma of 0.04
 C31F-C22F
 2.52 with sigma of 0.04
 C20I-C18I = C19I-C17I
 2.52 with sigma of 0.04
 C18I-C16I = C17I-C15I = C31I-C29I = C30I-C28I = C32I-C21I
 2.52 with sigma of 0.04
 C20I-C31I
 2.52 with sigma of 0.04
 C25I-C27I = C23I-C34I = C33I-C35I = C24I-C22I
 2.52 with sigma of 0.04
 C33I-C22I
 2.52 with sigma of 0.04
 C25C-C23C = C24C-C22C = C21C-C19C = C20C-C18C = C17C-C15C = C38C-C36C = C37C-
 C35C = C34C-C32C = C33C-C31C = C30C-C28C
 2.52 with sigma of 0.04
 C22D-C5FB = C28D-C29D = C23D-C25D = C24D-C26D
 2.52 with sigma of 0.04
 C22D-C24D = C23D-C25D = C28D-C29D = C5FB-C30D
 2.52 with sigma of 0.04
 C20G-C31G = C32G-C30G = C19G-C17G = C18G-C16G
 2.52 with sigma of 0.04
 C20G-C18G = C19G-C17G = C32G-C30G = C31G-C29G
 2.52 with sigma of 0.04
 C17G-C15G = C28G-C30G
 2.52 with sigma of 0.04
 C28A-C30A = C29A-C31A = C32A-C34A = C33A-C35A = C36A-C38A = C37A-C39A = C13A-
 C15A = C14A-C16A = C17A-C19A = C18A-C20A = C21A-C25A = C22A-C23A
 2.52 with sigma of 0.04
 C30A-C32A = C31A-C33A = C34A-C36A = C35A-C37A = C38A-C40A = C15A-C17A = C16A-
 C18A = C19A-C21A = C20A-C22A = C25A-C24A
 2.52 with sigma of 0.04
 C21H-C23H = C22H-C24H = C25H-C27H = C28H-C30H = C29H-C31H
 2.52 with sigma of 0.04
 C21H-C29H = C28H-C30H = C31H-C33H = C22H-C24H = C23H-C25H
 2.52 with sigma of 0.04
 C26H-C24H = C32H-C30H = C25H-C23H = C29H-C31H
 2.52 with sigma of 0.04
 C22K-C28K = C23K-C29K = C24K-C26K = C25K-C27K
 2.52 with sigma of 0.04
 C22K-C24K = C23K-C25K = C28K-C30K = C29K-C31K
 2.52 with sigma of 0.04
 C17J-C15J
 2.52 with sigma of 0.04
 C16J-C18J
 2.52 with sigma of 0.04
 C19J-C21J
 2.52 with sigma of 0.04
 C23J-C25J
 2.52 with sigma of 0.04
 C24J-C46J
 2.52 with sigma of 0.04
 C25J-C27J
 2.52 with sigma of 0.04
 C37J-C39J = C24J-C46J
 2.52 with sigma of 0.04
 C28J-C30J = C29J-C31J = C32J-C34J = C33J-C35J = C36J-C38J = C37J-C39J
 2.52 with sigma of 0.04
 C14L-C28L
 2.6 with sigma of 0.04
 C28L-C3L
 2.6 with sigma of 0.04
 C20J-C18J
 2.52 with sigma of 0.04
 C20J-C22J
 2.52 with sigma of 0.04
 C17J-C19J = C18J-C20J = C21J-C23J = C22J-C24J = C25J-C27J = C30J-C32J = C31J-
 C33J = C34J-C36J = C35J-C37J = C38J-C40J
 2.52 with sigma of 0.04
 C20J-C14J
 2.55 with sigma of 0.04
 C20J-C3J
 2.55 with sigma of 0.04
 C2I-Au6
 3.2 with sigma of 0.04
 H18C-H37F
 2 with sigma of 0.04
 C23I-C25I = C24I-C26I = C33I-C35I = C34I-C36I
 2.52 with sigma of 0.04
 C16B-C18B = C19B-C17B
 2.52 with sigma of 0.04
 H17D-H16E
 2.35 with sigma of 0.04
 H16E-H17C
 2.35 with sigma of 0.04
 C27C-C25C = C26C-C24C = C23C-C21C = C22C-C20C = C19C-C17C = C18C-C16C = C40C-
 C38C = C39C-C37C = C36C-C34C = C35C-C33C = C32C-C30C = C31C-C29C
 2.52 with sigma of 0.04
 H35G-H36G \\sim H35H-H36G
 with sigma of 0.02
 H39C-H40D \\sim H39D-H40D
 with sigma of 0.02
4. Restrained planarity
 C9L, C14L, C13L, C12L, C11L, C10L, C27L
 with sigma of 0.1
 C15L, C20L, C19L, C18L, C17L, C16L, C40L
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C34L \\sim C35L \\sim C36L \\sim C37L \\sim C38L \\sim C39L \\sim C40L \\sim
C41L \\sim C42L \\sim C43L \\sim C44L \\sim C45L \\sim C46L: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C33G \\sim C34G \\sim C35G \\sim C36G \\sim C37G \\sim C38G: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C9L \\sim C14L \\sim C13L \\sim C12L \\sim C11L \\sim C10L: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C22B \\sim C23B \\sim C24B \\sim C25B \\sim C26B \\sim C27B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C22E \\sim C23E \\sim C24E \\sim C25E \\sim C28E \\sim C29E: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C15F \\sim C16F \\sim C18F \\sim C19F \\sim C20F \\sim C30F: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C22F \\sim C23F \\sim C31F \\sim C32F \\sim C33F \\sim C34F: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Au1 \\sim C1B \\sim C2B \\sim C26A \\sim C27A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 2.5
C20I \\sim C28I \\sim C29I \\sim C30I \\sim C31I \\sim C32I: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C22I \\sim C23I \\sim C24I \\sim C25I \\sim C26I \\sim C27I: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C15C \\sim C16C \\sim C17C \\sim C18C \\sim C19C \\sim C20C \\sim C21C \\sim
C22C \\sim C23C \\sim C24C \\sim C25C \\sim C26C \\sim C27C: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C21D \\sim C22D \\sim C23D \\sim C24D \\sim C25D \\sim C26D \\sim C27D: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C15G \\sim C16G \\sim C17G \\sim C18G \\sim C19G \\sim C20G \\sim C21G: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C13A \\sim C14A \\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim
C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C21H \\sim C22H \\sim C23H \\sim C24H \\sim C25H \\sim C26H \\sim C27H: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C21K \\sim C22K \\sim C23K \\sim C24K \\sim C25K \\sim C26K \\sim C27K: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C15E \\sim C16E \\sim C17E \\sim C18E \\sim C19E \\sim C20E: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C28J \\sim C29J \\sim C30J \\sim C31J \\sim C32J \\sim C33J \\sim C34J \\sim
C35J \\sim C36J \\sim C37J \\sim C38J \\sim C39J \\sim C40J: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Au6 \\sim C1I \\sim C1J \\sim C2I \\sim C2J: within 2A with sigma of 0.01 and
sigma for terminal atoms of 2.5
C16B \\sim C17B \\sim C18B \\sim C19B \\sim C20B: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uanis(C46L) \\sim Ueq, Uanis(C45L) \\sim Ueq, Uanis(C44L) \\sim Ueq,
Uanis(C43L) \\sim Ueq, Uanis(C42L) \\sim Ueq, Uanis(C41L) \\sim Ueq,
Uanis(C40L) \\sim Ueq, Uanis(C39L) \\sim Ueq, Uanis(C38L) \\sim Ueq,
Uanis(C37L) \\sim Ueq, Uanis(C36L) \\sim Ueq, Uanis(C35L) \\sim Ueq,
Uanis(C34L) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C38G) \\sim Ueq, Uanis(C37G) \\sim Ueq, Uanis(C36G) \\sim Ueq,
Uanis(C35G) \\sim Ueq, Uanis(C34G) \\sim Ueq, Uanis(C33G) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9L) \\sim Ueq, Uanis(C10L) \\sim Ueq, Uanis(C11L) \\sim Ueq, Uanis(C12L)
\\sim Ueq, Uanis(C13L) \\sim Ueq, Uanis(C14L) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C1I) \\sim Ueq, Uanis(C2I) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C22G) = Uanis(C33G)
Uanis(C23G) = Uanis(C34G)
Uanis(C24G) = Uanis(C35G)
Uanis(C37G) = Uanis(C26G)
Uanis(C38G) = Uanis(C27G)
Uanis(C25B) = Uanis(C28B)
Uanis(C14L) = Uanis(C20L)
Uanis(C13L) = Uanis(C19L)
Uanis(C12L) = Uanis(C18L)
Uanis(C11L) = Uanis(C17L)
Uanis(C10L) = Uanis(C16L)
Uanis(C9L) = Uanis(C15L)
Uanis(C27L) = Uanis(C40L)
Uanis(C28L) = Uanis(C41L)
Uanis(C29L) = Uanis(C42L)
Uanis(C30L) = Uanis(C43L)
Uanis(C31L) = Uanis(C44L)
Uanis(C32L) = Uanis(C45L)
Uanis(C33L) = Uanis(C46L)
Uanis(C26L) = Uanis(C39L)
Uanis(C25L) = Uanis(C38L)
Uanis(C24L) = Uanis(C37L)
Uanis(C23L) = Uanis(C36L)
Uanis(C22L) = Uanis(C35L)
Uanis(C21L) = Uanis(C34L)
Uanis(C36G) = Uanis(C25G)
Uanis(C26B) = Uanis(C29B)
Uanis(C27B) = Uanis(C30B)
Uanis(C26E) = Uanis(C28E)
Uanis(C27E) = Uanis(C29E)
Uanis(C17F) = Uanis(C30F)
Uanis(C16F) = Uanis(C29F)
Uanis(C15F) = Uanis(C28F)
Uanis(C25F) = Uanis(C32F)
Uanis(C26F) = Uanis(C33F)
Uanis(C27F) = Uanis(C34F)
Uanis(C24F) = Uanis(C31F)
Uanis(C19I) = Uanis(C32I)
Uanis(C18I) = Uanis(C31I)
Uanis(C17I) = Uanis(C30I)
Uanis(C16I) = Uanis(C29I)
Uanis(C15I) = Uanis(C28I)
Uanis(C24I) = Uanis(C33I)
Uanis(C25I) = Uanis(C34I)
Uanis(C26I) = Uanis(C35I)
Uanis(C15C) = Uanis(C28C)
Uanis(C16C) = Uanis(C29C)
Uanis(C17C) = Uanis(C30C)
Uanis(C18C) = Uanis(C31C)
Uanis(C19C) = Uanis(C32C)
Uanis(C20C) = Uanis(C33C)
Uanis(C21C) = Uanis(C34C)
Uanis(C22C) = Uanis(C35C)
Uanis(C23C) = Uanis(C36C)
Uanis(C24C) = Uanis(C37C)
Uanis(C25C) = Uanis(C38C)
Uanis(C26C) = Uanis(C39C)
Uanis(C23D) = Uanis(C28D)
Uanis(C24D) = Uanis(C5FB)
Uanis(C25D) = Uanis(C29D)
Uanis(C26D) = Uanis(C30D)
Uanis(C19G) = Uanis(C32G)
Uanis(C18G) = Uanis(C31G)
Uanis(C17G) = Uanis(C30G)
Uanis(C16G) = Uanis(C29G)
Uanis(C15G) = Uanis(C28G)
Uanis(C13A) = Uanis(C28A)
Uanis(C14A) = Uanis(C29A)
Uanis(C15A) = Uanis(C30A)
Uanis(C16A) = Uanis(C31A)
Uanis(C17A) = Uanis(C32A)
Uanis(C18A) = Uanis(C33A)
Uanis(C19A) = Uanis(C34A)
Uanis(C20A) = Uanis(C35A)
Uanis(C21A) = Uanis(C36A)
Uanis(C22A) = Uanis(C37A)
Uanis(C25A) = Uanis(C38A)
Uanis(C23A) = Uanis(C39A)
Uanis(C24A) = Uanis(C40A)
Uanis(C22H) = Uanis(C28H)
Uanis(C23H) = Uanis(C29H)
Uanis(C24H) = Uanis(C30H)
Uanis(C25H) = Uanis(C31H)
Uanis(C26H) = Uanis(C32H)
Uanis(C27H) = Uanis(C33H)
Uanis(C24K) = Uanis(C28K)
Uanis(C25K) = Uanis(C29K)
Uanis(C26K) = Uanis(C30K)
Uanis(C27K) = Uanis(C31K)
Uanis(C27J) = Uanis(C40J)
Uanis(C25J) = Uanis(C38J)
Uanis(C46J) = Uanis(C39J)
Uanis(C19J) = Uanis(C32J)
Uanis(C18J) = Uanis(C31J)
Uanis(C22J) = Uanis(C35J)
Uanis(C17J) = Uanis(C30J)
Uanis(C16J) = Uanis(C29J)
Uanis(C28J) = Uanis(C15J)
Uanis(C24J) = Uanis(C37J)
Uanis(C21J) = Uanis(C34J)
Uanis(C23J) = Uanis(C36J)
Uanis(C20J) = Uanis(C33J)
Uanis(Ag1) = Uanis(Cu1A)
Uanis(Cu1A) = Uanis(Ag1)
Uanis(Ag2) = Uanis(Cu2A)
Uanis(Cu2A) = Uanis(Ag2)
Uanis(Ag3) = Uanis(Cu3A)
Uanis(Ag6) = Uanis(Cu6A)
Uanis(Ag4) = Uanis(Cu4A)
Uanis(Cu4A) = Uanis(Ag4)
Uanis(Ag5) = Uanis(Cu5A)
Uanis(Cu5A) = Uanis(Ag5)
Uanis(C27I) = Uanis(C36I)
Uanis(C27C) = Uanis(C40C)
6. Others
 Sof(C33G)=Sof(H33G)=Sof(H33H)=Sof(C34G)=Sof(H34D)=Sof(H34E)=Sof(C35G)=
 Sof(H35E)=Sof(H35F)=Sof(C36G)=Sof(H36E)=Sof(H36F)=Sof(C37G)=Sof(H37E)=
 Sof(H37F)=Sof(C38G)=Sof(H38E)=Sof(H38F)=Sof(H38G)=1-FVAR(1)
 Sof(C22G)=Sof(H22O)=Sof(H22P)=Sof(C23G)=Sof(H23O)=Sof(H23P)=Sof(C24G)=
 Sof(H24P)=Sof(H24Q)=Sof(C25G)=Sof(H25O)=Sof(H25P)=Sof(C26G)=Sof(H26L)=
 Sof(H26M)=Sof(C27G)=Sof(H27M)=Sof(H27N)=Sof(H27O)=FVAR(1)
 Sof(H24F)=Sof(H24G)=Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(C29B)=Sof(H29C)=
 Sof(H29D)=1-FVAR(2)
 Sof(H24D)=Sof(H24E)=Sof(C25B)=Sof(H25C)=Sof(H25D)=Sof(C26B)=Sof(H26A)=
 Sof(H26B)=FVAR(2)
 Sof(C15L)=Sof(C20L)=Sof(C19L)=Sof(H19L)=Sof(C18L)=Sof(H18L)=Sof(C17L)=
 Sof(H17L)=Sof(C16L)=Sof(H16L)=Sof(C34L)=Sof(H34H)=Sof(H34I)=Sof(H34J)=
 Sof(C35L)=Sof(H35K)=Sof(H35L)=Sof(C36L)=Sof(H36L)=Sof(H36M)=Sof(C37L)=
 Sof(H37I)=Sof(H37J)=Sof(C38L)=Sof(H38J)=Sof(H38K)=Sof(C39L)=Sof(H39G)=
 Sof(H39H)=Sof(C40L)=Sof(C41L)=Sof(H41A)=Sof(H41B)=Sof(C42L)=Sof(H42A)=
 Sof(H42B)=Sof(C43L)=Sof(H43A)=Sof(H43B)=Sof(C44L)=Sof(H44A)=Sof(H44B)=
 Sof(C45L)=Sof(H45A)=Sof(H45B)=Sof(C46L)=Sof(H46C)=Sof(H46D)=Sof(H46E)=1-FVAR(3)
 Sof(C9L)=Sof(C14L)=Sof(C13L)=Sof(H13L)=Sof(C12L)=Sof(H12L)=Sof(C11L)=
 Sof(H11L)=Sof(C10L)=Sof(H10L)=Sof(C21L)=Sof(H21G)=Sof(H21H)=Sof(H21I)=
 Sof(C22L)=Sof(H22Y)=Sof(HD)=Sof(C23L)=Sof(H23Z)=Sof(HH)=Sof(C24L)=Sof(H24Z)=
 Sof(HI)=Sof(C25L)=Sof(H25Y)=Sof(HJ)=Sof(C26L)=Sof(H26T)=Sof(H26U)=Sof(C27L)=
 Sof(C28L)=Sof(H28)=Sof(HO)=Sof(C29L)=Sof(H29X)=Sof(H29Y)=Sof(C30L)=Sof(H30W)=
 Sof(H30X)=Sof(C31L)=Sof(H31R)=Sof(H31S)=Sof(C32L)=Sof(H32O)=Sof(H32P)=
 Sof(C33L)=Sof(H33P)=Sof(H33Q)=Sof(H33R)=FVAR(3)
 Sof(C30B)=Sof(H30C)=Sof(H30D)=Sof(H30E)=1-FVAR(4)
 Sof(C27B)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(4)
 Sof(H25K)=Sof(H25L)=Sof(C28E)=Sof(H28K)=Sof(H28L)=Sof(C29E)=Sof(H29I)=
 Sof(H29J)=Sof(H29K)=1-FVAR(5)
 Sof(H25I)=Sof(H25J)=Sof(C26E)=Sof(H26H)=Sof(H26I)=Sof(C27E)=Sof(H27G)=
 Sof(H27H)=Sof(H27I)=FVAR(5)
 Sof(H18N)=Sof(H18O)=Sof(C28F)=Sof(H28M)=Sof(H28N)=Sof(H28O)=Sof(C29F)=
 Sof(H29L)=Sof(H29M)=Sof(C30F)=Sof(H30K)=Sof(H30L)=1-FVAR(6)
 Sof(C15F)=Sof(H15L)=Sof(H15M)=Sof(H15N)=Sof(C16F)=Sof(H16M)=Sof(H16N)=
 Sof(C17F)=Sof(H17K)=Sof(H17M)=Sof(H18K)=Sof(H18M)=FVAR(6)
 Sof(H23M)=Sof(H23N)=Sof(C31F)=Sof(H31E)=Sof(H31F)=Sof(C32F)=Sof(H32E)=
 Sof(H32F)=Sof(C33F)=Sof(H33E)=Sof(H33F)=Sof(C34F)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=1-FVAR(7)
 Sof(H23K)=Sof(H23L)=Sof(C24F)=Sof(H24N)=Sof(H24O)=Sof(C25F)=Sof(H25M)=
 Sof(H25N)=Sof(C26F)=Sof(H26J)=Sof(H26K)=Sof(C27F)=Sof(H27J)=Sof(H27K)=
 Sof(H27L)=FVAR(7)
 Sof(C28J)=Sof(H28X)=Sof(H28Y)=Sof(HM)=Sof(C29J)=Sof(H29T)=Sof(H29U)=Sof(C30J)=
 Sof(H30S)=Sof(H30T)=Sof(C31J)=Sof(H31M)=Sof(H31N)=Sof(C32J)=Sof(H32M)=
 Sof(H32N)=Sof(C33J)=Sof(H33N)=Sof(H33O)=Sof(C34J)=Sof(C35J)=Sof(H35I)=
 Sof(H35J)=Sof(C36J)=Sof(H36J)=Sof(H36K)=Sof(C37J)=Sof(H37G)=Sof(H37H)=
 Sof(C38J)=Sof(H38H)=Sof(H38I)=Sof(C39J)=Sof(H39E)=Sof(H39F)=Sof(C40J)=
 Sof(H40G)=Sof(H40H)=Sof(H40I)=1-FVAR(8)
 Sof(C15J)=Sof(H15X)=Sof(H15Y)=Sof(H)=Sof(C16J)=Sof(H16U)=Sof(H16V)=Sof(C17J)=
 Sof(H17T)=Sof(H17U)=Sof(C18J)=Sof(H18V)=Sof(H18W)=Sof(C19J)=Sof(H19R)=
 Sof(H19S)=Sof(C20J)=Sof(H20W)=Sof(H20X)=Sof(C21J)=Sof(C22J)=Sof(H22U)=
 Sof(H22V)=Sof(C23J)=Sof(H23W)=Sof(H23X)=Sof(C24J)=Sof(H24V)=Sof(H24W)=
 Sof(C25J)=Sof(H25U)=Sof(H25V)=Sof(C46J)=Sof(H46A)=Sof(H46B)=Sof(C27J)=
 Sof(H27V)=Sof(H27W)=Sof(H27X)=FVAR(8)
 Sof(H20U)=Sof(H20V)=Sof(C28I)=Sof(H28U)=Sof(H28V)=Sof(H28W)=Sof(C29I)=
 Sof(H29R)=Sof(H29S)=Sof(C30I)=Sof(H30Q)=Sof(H30R)=Sof(C31I)=Sof(H31K)=
 Sof(H31L)=Sof(C32I)=Sof(H32K)=Sof(H32L)=1-FVAR(9)
 Sof(C15I)=Sof(H15U)=Sof(H15V)=Sof(H15W)=Sof(C16I)=Sof(H16S)=Sof(H16T)=
 Sof(C17I)=Sof(H17R)=Sof(H17S)=Sof(C18I)=Sof(H18T)=Sof(H18U)=Sof(C19I)=
 Sof(H19P)=Sof(H19Q)=Sof(H20S)=Sof(H20T)=FVAR(9)
 Sof(H23U)=Sof(H23V)=Sof(C33I)=Sof(H33L)=Sof(H33M)=Sof(C34I)=Sof(H34F)=
 Sof(H34G)=Sof(C35I)=Sof(H35G)=Sof(H35H)=Sof(C36I)=Sof(H36G)=Sof(H36H)=
 Sof(H36I)=1-FVAR(10)
 Sof(H23S)=Sof(H23T)=Sof(C24I)=Sof(H24T)=Sof(H24U)=Sof(C25I)=Sof(H25S)=
 Sof(H25T)=Sof(C26I)=Sof(H26P)=Sof(H26Q)=Sof(C27I)=Sof(H27S)=Sof(H27T)=
 Sof(H27U)=FVAR(10)
 Sof(C28C)=Sof(H28F)=Sof(H28G)=Sof(H28H)=Sof(C29C)=Sof(H29E)=Sof(H29F)=
 Sof(C30C)=Sof(H30F)=Sof(H30G)=Sof(C31C)=Sof(H31C)=Sof(H31D)=Sof(C32C)=
 Sof(H32C)=Sof(H32D)=Sof(C33C)=Sof(H33C)=Sof(H33D)=Sof(C34C)=Sof(C35C)=
 Sof(H35C)=Sof(H35D)=Sof(C36C)=Sof(H36C)=Sof(H36D)=Sof(C37C)=Sof(H37C)=
 Sof(H37D)=Sof(C38C)=Sof(H38C)=Sof(H38D)=Sof(C39C)=Sof(H39C)=Sof(H39D)=
 Sof(C40C)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(11)
 Sof(C15C)=Sof(H15C)=Sof(H15D)=Sof(H15E)=Sof(C16C)=Sof(H16F)=Sof(H16G)=
 Sof(C17C)=Sof(H17E)=Sof(H17F)=Sof(C18C)=Sof(H18E)=Sof(H18F)=Sof(C19C)=
 Sof(H19C)=Sof(H19D)=Sof(C20C)=Sof(H20E)=Sof(H20F)=Sof(C21C)=Sof(C22C)=
 Sof(H22E)=Sof(H22F)=Sof(C23C)=Sof(H23E)=Sof(H23F)=Sof(C24C)=Sof(H24H)=
 Sof(H24I)=Sof(C25C)=Sof(H25E)=Sof(H25F)=Sof(C26C)=Sof(H26C)=Sof(H26D)=
 Sof(C27C)=Sof(H27D)=Sof(H27E)=Sof(H27F)=FVAR(11)
 Sof(C5FB)=Sof(H5FA)=Sof(H5FB)=Sof(H22I)=Sof(H22J)=Sof(C28D)=Sof(H28I)=
 Sof(H28J)=Sof(C29D)=Sof(H29G)=Sof(H29H)=Sof(C30D)=Sof(H30H)=Sof(H30I)=
 Sof(H30J)=1-FVAR(12)
 Sof(H22G)=Sof(H22H)=Sof(C23D)=Sof(H23G)=Sof(H23H)=Sof(C24D)=Sof(H24J)=
 Sof(H24K)=Sof(C25D)=Sof(H25G)=Sof(H25H)=Sof(C26D)=Sof(H26E)=Sof(H26F)=
 Sof(H26G)=FVAR(12)
 Sof(H20O)=Sof(H20P)=Sof(C28G)=Sof(H28P)=Sof(H28Q)=Sof(H28R)=Sof(C29G)=
 Sof(H29N)=Sof(H29O)=Sof(C30G)=Sof(H30M)=Sof(H30N)=Sof(C31G)=Sof(H31G)=
 Sof(H31H)=Sof(C32G)=Sof(H32G)=Sof(H32H)=1-FVAR(13)
 Sof(C15G)=Sof(H15O)=Sof(H15P)=Sof(H15Q)=Sof(C16G)=Sof(H16O)=Sof(H16P)=
 Sof(C17G)=Sof(H17N)=Sof(H17O)=Sof(C18G)=Sof(H18P)=Sof(H18Q)=Sof(C19G)=
 Sof(H19K)=Sof(H19M)=Sof(H20M)=Sof(H20N)=FVAR(13)
 Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29A)=Sof(H29A)=Sof(H29B)=
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=
 Sof(H32A)=Sof(H32B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(C35A)=
 Sof(H35A)=Sof(H35B)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(C37A)=Sof(H37A)=
 Sof(H37B)=Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(C39A)=Sof(H39A)=Sof(H39B)=
 Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(H40C)=1-FVAR(14)
 Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14A)=Sof(H14A)=Sof(H14B)=
 Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(C17A)=
 Sof(H17A)=Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=Sof(C20A)=
 Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(C22A)=Sof(H22A)=
 Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=Sof(C25A)=Sof(H25A)=Sof(H25B)=FVAR(14)
 Sof(C28H)=Sof(H28S)=Sof(H28T)=Sof(C29H)=Sof(H29P)=Sof(H29Q)=Sof(C30H)=
 Sof(H30O)=Sof(H30P)=Sof(C31H)=Sof(H31I)=Sof(H31J)=Sof(C32H)=Sof(H32I)=
 Sof(H32J)=Sof(C33H)=Sof(H33I)=Sof(H33J)=Sof(H33K)=1-FVAR(15)
 Sof(C22H)=Sof(H22Q)=Sof(H22R)=Sof(C23H)=Sof(H23Q)=Sof(H23R)=Sof(C24H)=
 Sof(H24R)=Sof(H24S)=Sof(C25H)=Sof(H25Q)=Sof(H25R)=Sof(C26H)=Sof(H26N)=
 Sof(H26O)=Sof(C27H)=Sof(H27P)=Sof(H27Q)=Sof(H27R)=FVAR(15)
 Sof(HF)=Sof(HG)=Sof(C28K)=Sof(H28Z)=Sof(HN)=Sof(C29K)=Sof(H29V)=Sof(H29W)=
 Sof(C30K)=Sof(H30U)=Sof(H30V)=Sof(C31K)=Sof(H31O)=Sof(H31P)=Sof(H31Q)=1-
 FVAR(16)
 Sof(H23Y)=Sof(HE)=Sof(C24K)=Sof(H24X)=Sof(H24Y)=Sof(C25K)=Sof(H25W)=Sof(H25X)=
 Sof(C26K)=Sof(H26R)=Sof(H26S)=Sof(C27K)=Sof(H27Y)=Sof(HK)=Sof(HL)=FVAR(16)
 Sof(Ag1)=1-FVAR(17)
 Sof(Cu1A)=FVAR(17)
 Sof(Ag2)=1-FVAR(18)
 Sof(Cu2A)=FVAR(18)
 Sof(Cu3A)=1-FVAR(19)
 Sof(Ag3)=FVAR(19)
 Sof(Cu6A)=1-FVAR(20)
 Sof(Ag6)=FVAR(20)
 Sof(Ag4)=1-FVAR(21)
 Sof(Cu4A)=FVAR(21)
 Sof(Ag5)=1-FVAR(22)
 Sof(Cu5A)=FVAR(22)
 Fixed X: C36I(0.744469) C40C(0.57875)
 Fixed Y: C36I(0.20772) C40C(1.05063)
 Fixed Z: C36I(0.732949) C40C(0.31687)
7.a Secondary CH2 refined with riding coordinates:
 C5FB(H5FA,H5FB), C14A(H14A,H14B), C15A(H15A,H15B), C16A(H16A,H16B), C16C(H16F,
 H16G), C16D(H16H,H16I), C16E(H16J,H16K), C16F(H16M,H16N), C16G(H16O,H16P),
 C16H(H16Q,H16R), C16I(H16S,H16T), C16J(H16U,H16V), C16K(H16W,H16X), C17A(H17A,
 H17B), C17B(H17C,H17D), C17C(H17E,H17F), C17D(H17G,H17H), C17E(H17I,H17J),
 C17F(H17K,H17M), C17G(H17N,H17O), C17H(H17P,H17Q), C17I(H17R,H17S), C17J(H17T,
 H17U), C17K(H17V,H17W), C18A(H18A,H18B), C18B(H18C,H18D), C18C(H18E,H18F),
 C18D(H18G,H18H), C18E(H18I,H18J), C18F(H18K,H18M), C18F(H18N,H18O), C18G(H18P,
 H18Q), C18H(H18R,H18S), C18I(H18T,H18U), C18J(H18V,H18W), C18K(H18X,H18Y),
 C19B(H19A,H19B), C19C(H19C,H19D), C19D(H19E,H19F), C19E(H19G,H19H), C19F(H19I,
 H19J), C19G(H19K,H19M), C19H(H19N,H19O), C19I(H19P,H19Q), C19J(H19R,H19S),
 C19K(H19T,H19U), C20A(H20A,H20B), C20B(H20C,H20D), C20C(H20E,H20F), C20D(H20G,
 H20H), C20E(H20I,H20J), C20F(H20K,H20L), C20G(H20M,H20N), C20G(H20O,H20P),
 C20H(H20Q,H20R), C20I(H20S,H20T), C20I(H20U,H20V), C20J(H20W,H20X), C20K(H20Y,
 HC), C21A(H21A,H21B), C21B(H21C,H21D), C21D(H21E,H21F), C22A(H22A,H22B),
 C22B(H22C,H22D), C22C(H22E,H22F), C22D(H22G,H22H), C22D(H22I,H22J), C22E(H22K,
 H22L), C22F(H22M,H22N), C22G(H22O,H22P), C22H(H22Q,H22R), C22I(H22S,H22T),
 C22J(H22U,H22V), C22K(H22W,H22X), C22L(H22Y,HD), C23A(H23A,H23B), C23B(H23C,
 H23D), C23C(H23E,H23F), C23D(H23G,H23H), C23E(H23I,H23J), C23F(H23K,H23L),
 C23F(H23M,H23N), C23G(H23O,H23P), C23H(H23Q,H23R), C23I(H23S,H23T), C23I(H23U,
 H23V), C23J(H23W,H23X), C23K(H23Y,HE), C23K(HF,HG), C23L(H23Z,HH), C24B(H24D,
 H24E), C24B(H24F,H24G), C24C(H24H,H24I), C24D(H24J,H24K), C24E(H24L,H24M),
 C24F(H24N,H24O), C24G(H24P,H24Q), C24H(H24R,H24S), C24I(H24T,H24U), C24J(H24V,
 H24W), C24K(H24X,H24Y), C24L(H24Z,HI), C25A(H25A,H25B), C25B(H25C,H25D),
 C25C(H25E,H25F), C25D(H25G,H25H), C25E(H25I,H25J), C25E(H25K,H25L), C25F(H25M,
 H25N), C25G(H25O,H25P), C25H(H25Q,H25R), C25I(H25S,H25T), C25J(H25U,H25V),
 C25K(H25W,H25X), C25L(H25Y,HJ), C26B(H26A,H26B), C26C(H26C,H26D), C26E(H26H,
 H26I), C26F(H26J,H26K), C26G(H26L,H26M), C26H(H26N,H26O), C26I(H26P,H26Q),
 C46J(H46A,H46B), C26K(H26R,H26S), C26L(H26T,H26U), C28B(H28D,H28E), C28D(H28I,
 H28J), C28E(H28K,H28L), C28H(H28S,H28T), C28K(H28Z,HN), C28L(H28,HO),
 C29A(H29A,H29B), C29B(H29C,H29D), C29C(H29E,H29F), C29D(H29G,H29H), C29F(H29L,
 H29M), C29G(H29N,H29O), C29H(H29P,H29Q), C29I(H29R,H29S), C29J(H29T,H29U),
 C29K(H29V,H29W), C29L(H29X,H29Y), C30A(H30A,H30B), C30C(H30F,H30G), C30F(H30K,
 H30L), C30G(H30M,H30N), C30H(H30O,H30P), C30I(H30Q,H30R), C30J(H30S,H30T),
 C30K(H30U,H30V), C30L(H30W,H30X), C31A(H31A,H31B), C31C(H31C,H31D), C31F(H31E,
 H31F), C31G(H31G,H31H), C31H(H31I,H31J), C31I(H31K,H31L), C31J(H31M,H31N),
 C31L(H31R,H31S), C32A(H32A,H32B), C32C(H32C,H32D), C32F(H32E,H32F), C32G(H32G,
 H32H), C32H(H32I,H32J), C32I(H32K,H32L), C32J(H32M,H32N), C32L(H32O,H32P),
 C33A(H33A,H33B), C33C(H33C,H33D), C33F(H33E,H33F), C33G(H33G,H33H), C33I(H33L,
 H33M), C33J(H33N,H33O), C34G(H34D,H34E), C34I(H34F,H34G), C35A(H35A,H35B),
 C35C(H35C,H35D), C35G(H35E,H35F), C35I(H35G,H35H), C35J(H35I,H35J), C35L(H35K,
 H35L), C36A(H36A,H36B), C36C(H36C,H36D), C36G(H36E,H36F), C36J(H36J,H36K),
 C36L(H36L,H36M), C37A(H37A,H37B), C37C(H37C,H37D), C37G(H37E,H37F), C37J(H37G,
 H37H), C37L(H37I,H37J), C38A(H38A,H38B), C38C(H38C,H38D), C38J(H38H,H38I),
 C38L(H38J,H38K), C39A(H39A,H39B), C39C(H39C,H39D), C39J(H39E,H39F), C39L(H39G,
 H39H), C41L(H41A,H41B), C42L(H42A,H42B), C43L(H43A,H43B), C44L(H44A,H44B),
 C45L(H45A,H45B)
7.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C4B(H4B), C4C(H4C), C4D(H4D), C4E(H4E),
 C4F(H4F), C4G(H4G), C4H(H4H), C4I(H4I), C4J(H4J), C4K(H4K), C4L(H4L), C5A(H5A),
  C5H(H5H), C6B(H6B), C6C(H6C), C6D(H6D), C6E(H6E), C6F(H6F), C6G(H6G),
 C6I(H6I), C6J(H6J), C6K(H6K), C6L(H6L), C7B(H7B), C7C(H7C), C7D(H7D), C7E(H7E),
  C7F(H7F), C7G(H7G), C7I(H7I), C7J(H7J), C7K(H7K), C7L(H7L), C8A(H8A),
 C8H(H8H), C9A(H9A), C13L(H13L), C12L(H12L), C11L(H11L), C10L(H10L), C10B(H10B),
  C10C(H10C), C10D(H10D), C10E(H10E), C10F(H10F), C10G(H10G), C10H(H10H),
 C10I(H10I), C10J(H10J), C10K(H10K), C11A(H11A), C11B(H11B), C11C(H11C),
 C11D(H11D), C11E(H11E), C11F(H11F), C11G(H11G), C11H(H11H), C11I(H11I),
 C11J(H11J), C11K(H11K), C12B(H12B), C12C(H12C), C12D(H12D), C12E(H12E),
 C12F(H12F), C12G(H12G), C12H(H12H), C12I(H12I), C12J(H12J), C12K(H12K),
 C13B(H13D), C13C(H13E), C13D(H13F), C13E(H13G), C13F(H13H), C13G(H13I),
 C13H(H13J), C13I(H13K), C13J(H13M), C13K(H13N), C19L(H19L), C18L(H18L),
 C17L(H17L), C16L(H16L)
7.c Fitted hexagon refined as free rotating group:
 C9L(C14L,C13L,C12L,C11L,C10L), C15L(C20L,C19L,C18L,C17L,C16L)
7.d Idealised Me refined as rotating group:
 C13A(H13A,H13B,H13C), C15C(H15C,H15D,H15E), C15D(H15F,H15G,H15H), C15E(H15I,
 H15J,H15K), C15F(H15L,H15M,H15N), C15G(H15O,H15P,H15Q), C15H(H15R,H15S,H15T),
 C15I(H15U,H15V,H15W), C15J(H15X,H15Y,H), C15K(H15Z,HA,HB), C16B(H16C,H16D,
 H16E), C21L(H21G,H21H,H21I), C24A(H24A,H24B,H24C), C26D(H26E,H26F,H26G),
 C27B(H27A,H27B,H27C), C27C(H27D,H27E,H27F), C27E(H27G,H27H,H27I), C27F(H27J,
 H27K,H27L), C27G(H27M,H27N,H27O), C27H(H27P,H27Q,H27R), C27I(H27S,H27T,H27U),
 C27J(H27V,H27W,H27X), C27K(H27Y,HK,HL), C28A(H28A,H28B,H28C), C28C(H28F,H28G,
 H28H), C28F(H28M,H28N,H28O), C28G(H28P,H28Q,H28R), C28I(H28U,H28V,H28W),
 C28J(H28X,H28Y,HM), C29E(H29I,H29J,H29K), C30B(H30C,H30D,H30E), C30D(H30H,H30I,
 H30J), C31K(H31O,H31P,H31Q), C33H(H33I,H33J,H33K), C33L(H33P,H33Q,H33R),
 C34F(H34A,H34B,H34C), C34L(H34H,H34I,H34J), C36I(H36G,H36H,H36I), C38G(H38E,
 H38F,H38G), C40A(H40A,H40B,H40C), C40C(H40D,H40E,H40F), C40J(H40G,H40H,H40I),
 C46L(H46C,H46D,H46E)
;
_olex2_submission_special_instructions 'No special instructions were received'