Selective synthesis and structural transformation between a molecular ring-in-ring architecture and an abnormal trefoil knot
Dang, Li-Long; Gao, Xiang; Lin, Yue-Jian; Jin, Guo-Xin; Chemical Science  (2020) –; doi:10.1039/D0SC02733B

data_1558595
_publ_section_title
;
 Selective synthesis and structural transformation between a molecular
 ring-in-ring architecture and an abnormal trefoil knot
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02733B
_journal_year                    2020
_chemical_formula_moiety
'0.25(C434 H416 Ag4 F6 N56 O30 Rh12 S2), 0.5(C216 H208 Ag2 N28 O12 Rh6), 3.5(C F3 O3 S), C6 H14 O, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C286 H393 Ag2 F18 N31 O58 Rh6 S6'
_chemical_formula_weight         6560.85
_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
_audit_creation_date             2020-06-19
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2020-06-19 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.546(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.050(2)
_cell_length_b                   39.906(2)
_cell_length_c                   43.383(2)
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      53.87
_cell_measurement_theta_min      3.13
_cell_volume                     59170(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            417040
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.499
_diffrn_reflns_theta_max         53.499
_diffrn_reflns_theta_min         2.883
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.209
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.3223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1256 before and 0.0748 after correction.
The Ratio of minimum to maximum transmission is 0.4294.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       block
_exptl_crystal_F_000             27296
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.054
_refine_diff_density_max         1.521
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4505
_refine_ls_number_reflns         106410
_refine_ls_number_restraints     1788
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0987
_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^)+(0.0988P)^2^+407.3686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2614
_refine_ls_wR_factor_ref         0.2672
_reflns_Friedel_coverage         0.000
_reflns_number_gt                88893
_reflns_number_total             106410
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc02733b1.cif
_cod_data_source_block           platon_sq_CCDC5
_cod_original_cell_volume        59170(6)
_cod_database_code               1558595
_shelx_estimated_absorpt_t_max   0.846
_shelx_estimated_absorpt_t_min   0.711
_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. Shared sites
{S4, C736}
{O34, F10'}
{O35, F11'}
{O36, F12'}
{C436, S4'}
{F10, O34'}
{F11, O35'}
{F12, O36'}
3. Restrained distances
 Rh2'-N5' = Rh2'-N6'
 2.12 with sigma of 0.03
 C19'-C20' = C235-C236
 1.44 with sigma of 0.02
 N2'-C2' = N3'-C2' = N5'-C19' = N8'-C19'
 1.35 with sigma of 0.02
 N6'-C20' = N7'-C20' = N34-C236 = N35-C236
 1.35 with sigma of 0.02
 N5'-C32' = N6'-C21' = N7'-C26' = N34-C237
 1.4 with sigma of 0.02
 C237-C238 = C238-C239 = C239-C240 = C241-C242
 1.4 with sigma of 0.02
 C4-C5 = C7-C8
 1.4 with sigma of 0.02
 C23-C24 = C25-C26 = C23'-C24' = C25'-C26' = C26'-C21'
 1.4 with sigma of 0.02
 C27'-C28' = C31'-C32'
 1.4 with sigma of 0.02
 C23'-C33' = C24'-C34'
 1.5 with sigma of 0.02
 C5-C15 = C6-C16 = C11-C17 = C24-C34 = C29-C35 = C30-C36
 1.5 with sigma of 0.02
 C227-C233 = C240-C250
 1.5 with sigma of 0.02
 C228-C234 = C245-C251 = C246-C252
 1.5 with sigma of 0.02
 C169-C170 = C170-C171 = C559-C560 = C561-C557
 1.4 with sigma of 0.02
 C208-C209 = C209-C210 = C210-C211 = C211-C207
 1.4 with sigma of 0.02
 C426-C427 = C427-C423
 1.4 with sigma of 0.02
 C170-C175 = C171-C176 = C557-C562 = C560-C565
 1.5 with sigma of 0.02
 C424-C429
 1.5 with sigma of 0.02
 S8-C440
 1.8 with sigma of 0.02
 S4-O35 = C436-F10 = C436-F11 = C436-F12
 1.38 with sigma of 0.03
 C439-F20 = C440-F24
 1.32 with sigma of 0.02
 C451-O62 = C454-O62
 1.42 with sigma of 0.03
 C448-C449 = C448-C450 = C454-C455 = C454-C456
 1.52 with sigma of 0.03
4. Restrained planarity
 N2', N3', C2', C3', C4', C5', C6', C7', C8', C15', C16'
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
N6 \\sim N7 \\sim C19 \\sim C20 \\sim C26 \\sim N6' \\sim N7' \\sim C19' \\sim
C20' \\sim C26': within 2A with sigma of 0.02 and sigma for terminal atoms of
0.05
C165 \\sim C561: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.05
C167 \\sim C567: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.05
C170 \\sim C175 \\sim C570 \\sim C575: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.05
C207 \\sim C208 \\sim C211 \\sim C607 \\sim C608 \\sim C611: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.05
C423 \\sim C424 \\sim C427 \\sim C723 \\sim C724 \\sim C727: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.05
S7 \\sim O43 \\sim O44 \\sim O45: within 2.1A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Rh1) \\sim Ueq, Uanis(Rh2) \\sim Ueq, Uanis(Ag1) \\sim Ueq, Uanis(Ag2)
\\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N5) \\sim Ueq,
Uanis(N6) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C15) \\sim
Ueq, Uanis(C16) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Rh1') \\sim Ueq, Uanis(Rh2') \\sim Ueq, Uanis(Ag1') \\sim Ueq,
Uanis(Ag2') \\sim Ueq, Uanis(N2') \\sim Ueq, Uanis(N3') \\sim Ueq, Uanis(N5')
\\sim Ueq, Uanis(N6') \\sim Ueq, Uanis(N7') \\sim Ueq, Uanis(N8') \\sim Ueq,
Uanis(C2') \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C3') \\sim Ueq, Uanis(C4') \\sim Ueq, Uanis(C5') \\sim Ueq, Uanis(C6')
\\sim Ueq, Uanis(C7') \\sim Ueq, Uanis(C8') \\sim Ueq, Uanis(C15') \\sim Ueq,
Uanis(C16') \\sim Ueq, Uanis(C19') \\sim Ueq, Uanis(C20') \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C21') \\sim Ueq, Uanis(C22') \\sim Ueq, Uanis(C23') \\sim Ueq,
Uanis(C24') \\sim Ueq, Uanis(C25') \\sim Ueq, Uanis(C26') \\sim Ueq,
Uanis(C27') \\sim Ueq, Uanis(C28') \\sim Ueq, Uanis(C29') \\sim Ueq,
Uanis(C30') \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C31') \\sim Ueq, Uanis(C32') \\sim Ueq, Uanis(C33') \\sim Ueq,
Uanis(C34') \\sim Ueq, Uanis(C35') \\sim Ueq, Uanis(C36') \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C157) \\sim Ueq, Uanis(C158) \\sim Ueq, Uanis(C159) \\sim Ueq,
Uanis(C160) \\sim Ueq, Uanis(C161) \\sim Ueq, Uanis(C162) \\sim Ueq,
Uanis(C163) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C165) \\sim Ueq,
Uanis(C166) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C557) \\sim Ueq, Uanis(C558) \\sim Ueq, Uanis(C559) \\sim Ueq,
Uanis(C560) \\sim Ueq, Uanis(C561) \\sim Ueq, Uanis(C562) \\sim Ueq,
Uanis(C563) \\sim Ueq, Uanis(C564) \\sim Ueq, Uanis(C565) \\sim Ueq,
Uanis(C566) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C167) \\sim Ueq, Uanis(C168) \\sim Ueq, Uanis(C169) \\sim Ueq,
Uanis(C170) \\sim Ueq, Uanis(C171) \\sim Ueq, Uanis(C172) \\sim Ueq,
Uanis(C173) \\sim Ueq, Uanis(C174) \\sim Ueq, Uanis(C175) \\sim Ueq,
Uanis(C176) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C567) \\sim Ueq, Uanis(C568) \\sim Ueq, Uanis(C569) \\sim Ueq,
Uanis(C570) \\sim Ueq, Uanis(C571) \\sim Ueq, Uanis(C572) \\sim Ueq,
Uanis(C573) \\sim Ueq, Uanis(C575) \\sim Ueq, Uanis(C576) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C207) \\sim Ueq, Uanis(C208) \\sim Ueq, Uanis(C209) \\sim Ueq,
Uanis(C210) \\sim Ueq, Uanis(C211) \\sim Ueq, Uanis(C212) \\sim Ueq,
Uanis(C213) \\sim Ueq, Uanis(C214) \\sim Ueq, Uanis(C215) \\sim Ueq,
Uanis(C216) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C607) \\sim Ueq, Uanis(C608) \\sim Ueq, Uanis(C609) \\sim Ueq,
Uanis(C610) \\sim Ueq, Uanis(C611) \\sim Ueq, Uanis(C612) \\sim Ueq,
Uanis(C613) \\sim Ueq, Uanis(C614) \\sim Ueq, Uanis(C615) \\sim Ueq,
Uanis(C616) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Rh8) \\sim Ueq, Uanis(Rh8') \\sim Ueq, Uanis(C383) \\sim Ueq, Uanis(C384)
\\sim Ueq, Uanis(C385) \\sim Ueq, Uanis(C386) \\sim Ueq, Uanis(C387) \\sim Ueq,
Uanis(C388) \\sim Ueq, Uanis(C389) \\sim Ueq, Uanis(C390) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C391) \\sim Ueq, Uanis(C392) \\sim Ueq, Uanis(C683) \\sim Ueq,
Uanis(C684) \\sim Ueq, Uanis(C685) \\sim Ueq, Uanis(C686) \\sim Ueq,
Uanis(C687) \\sim Ueq, Uanis(C688) \\sim Ueq, Uanis(C689) \\sim Ueq,
Uanis(C690) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C691) \\sim Ueq, Uanis(C692) \\sim Ueq, Uanis(C423) \\sim Ueq,
Uanis(C424) \\sim Ueq, Uanis(C425) \\sim Ueq, Uanis(C426) \\sim Ueq,
Uanis(C427) \\sim Ueq, Uanis(C428) \\sim Ueq, Uanis(C429) \\sim Ueq,
Uanis(C430) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C431) \\sim Ueq, Uanis(C432) \\sim Ueq, Uanis(C723) \\sim Ueq,
Uanis(C724) \\sim Ueq, Uanis(C725) \\sim Ueq, Uanis(C726) \\sim Ueq,
Uanis(C727) \\sim Ueq, Uanis(C728) \\sim Ueq, Uanis(C729) \\sim Ueq,
Uanis(C730) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C731) \\sim Ueq, Uanis(C732) \\sim Ueq, Uanis(N34) \\sim Ueq, Uanis(N35)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C227) \\sim Ueq,
Uanis(C228) \\sim Ueq, Uanis(C233) \\sim Ueq, Uanis(C234) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C235) \\sim Ueq, Uanis(C236) \\sim Ueq, Uanis(C237) \\sim Ueq,
Uanis(C238) \\sim Ueq, Uanis(C239) \\sim Ueq, Uanis(C240) \\sim Ueq,
Uanis(C241) \\sim Ueq, Uanis(C242) \\sim Ueq, Uanis(C245) \\sim Ueq,
Uanis(C246) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C249) \\sim Ueq, Uanis(C251) \\sim Ueq, Uanis(C252) \\sim Ueq,
Uanis(C436) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12)
\\sim Ueq, Uanis(C439) \\sim Ueq, Uanis(C440) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C448) \\sim Ueq, Uanis(C449) \\sim Ueq, Uanis(C450) \\sim Ueq, Uanis(O62)
\\sim Ueq, Uanis(C451) \\sim Ueq, Uanis(C454) \\sim Ueq, Uanis(C455) \\sim Ueq,
: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O44) \\sim Ueq, Uanis(O45) \\sim Ueq, Uanis(O46) \\sim Ueq, Uanis(O47)
\\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F22) \\sim Ueq,
Uanis(F23) \\sim Ueq, Uanis(F24) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C156) \\sim Ueq, Uanis(C380) \\sim Ueq, Uanis(C381) \\sim Ueq, Uanis(O34)
\\sim Ueq, Uanis(O35) \\sim Ueq, Uanis(O36) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C574) \\sim Ueq, Uanis(C250) \\sim Ueq, Uanis(O36) \\sim Ueq, Uanis(O43)
\\sim Ueq, Uanis(O48) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(S4) = Uanis(C736)
Uanis(O34) = Uanis(F10')
Uanis(O35) = Uanis(F11')
Uanis(O36) = Uanis(F12')
Uanis(C436) = Uanis(S4')
Uanis(F10) = Uanis(O34')
Uanis(F11) = Uanis(O35')
Uanis(F12) = Uanis(O36')
6. Others
 Sof(Ag1')=Sof(Ag2')=Sof(Rh1')=Sof(Rh2')=Sof(N2')=Sof(N3')=Sof(C2')=Sof(C3')=
 Sof(C4')=Sof(H4')=Sof(C5')=Sof(C6')=Sof(C7')=Sof(H7')=Sof(C8')=Sof(C15')=
 Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16')=Sof(H16S)=Sof(H16T)=Sof(H16U)=Sof(N5')=
 Sof(N6')=Sof(N7')=Sof(N8')=Sof(C19')=Sof(C20')=Sof(C21')=Sof(C22')=Sof(H22')=
 Sof(C23')=Sof(C24')=Sof(C25')=Sof(H25')=Sof(C26')=Sof(C27')=Sof(C28')=
 Sof(H28')=Sof(C29')=Sof(C30')=Sof(C31')=Sof(H31')=Sof(C32')=Sof(C33')=
 Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34')=Sof(H34D)=Sof(H34E)=Sof(H34F)=
 Sof(C35')=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36')=Sof(H36D)=Sof(H36E)=
 Sof(H36F)=Sof(C557)=Sof(C558)=Sof(C559)=Sof(C560)=Sof(C561)=Sof(C562)=
 Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C563)=Sof(H56D)=Sof(H56E)=Sof(H56F)=
 Sof(C564)=Sof(H56G)=Sof(H56H)=Sof(H56I)=Sof(C565)=Sof(H56J)=Sof(H56K)=
 Sof(H56L)=Sof(C566)=Sof(H56M)=Sof(H56N)=Sof(H56O)=Sof(C567)=Sof(C568)=
 Sof(C569)=Sof(C570)=Sof(C571)=Sof(C572)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C573)=Sof(H57D)=Sof(H57E)=Sof(H57F)=Sof(C574)=Sof(H57G)=Sof(H57H)=
 Sof(H57I)=Sof(C575)=Sof(H57J)=Sof(H57K)=Sof(H57L)=Sof(C576)=Sof(H57M)=
 Sof(H57N)=Sof(H57O)=1-FVAR(1)
 Sof(Ag1)=Sof(Ag2)=Sof(Rh1)=Sof(Rh2)=Sof(N2)=Sof(N3)=Sof(C2)=Sof(C3)=Sof(C4)=
 Sof(H4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(N5)=Sof(N6)=Sof(N7)=
 Sof(N8)=Sof(C19)=Sof(C20)=Sof(C21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(C24)=
 Sof(C25)=Sof(H25)=Sof(C26)=Sof(C27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(C30)=
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=
 Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=
 Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C157)=Sof(C158)=Sof(C159)=Sof(C160)=
 Sof(C161)=Sof(C162)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C163)=Sof(H16G)=
 Sof(H16H)=Sof(H16I)=Sof(C164)=Sof(H16J)=Sof(H16K)=Sof(H16L)=Sof(C165)=
 Sof(H16M)=Sof(H16N)=Sof(H16O)=Sof(C166)=Sof(H16P)=Sof(H16Q)=Sof(H16R)=
 Sof(C167)=Sof(C168)=Sof(C169)=Sof(C170)=Sof(C171)=Sof(C172)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=Sof(C173)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C174)=
 Sof(H17G)=Sof(H17H)=Sof(H17I)=Sof(C175)=Sof(H17J)=Sof(H17K)=Sof(H17L)=
 Sof(C176)=Sof(H17M)=Sof(H17N)=Sof(H17O)=FVAR(1)
 Sof(C607)=Sof(C608)=Sof(C609)=Sof(C610)=Sof(C611)=Sof(C612)=Sof(H61A)=
 Sof(H61B)=Sof(H61C)=Sof(C613)=Sof(H61D)=Sof(H61E)=Sof(H61F)=Sof(C614)=
 Sof(H61G)=Sof(H61H)=Sof(H61I)=Sof(C615)=Sof(H61J)=Sof(H61K)=Sof(H61L)=
 Sof(C616)=Sof(H61M)=Sof(H61N)=Sof(H61O)=1-FVAR(2)
 Sof(C207)=Sof(C208)=Sof(C209)=Sof(C210)=Sof(C211)=Sof(C212)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=Sof(C213)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C214)=
 Sof(H21G)=Sof(H21H)=Sof(H21I)=Sof(C215)=Sof(H21J)=Sof(H21K)=Sof(H21L)=
 Sof(C216)=Sof(H21M)=Sof(H21N)=Sof(H21O)=FVAR(2)
 Sof(Rh8')=Sof(C683)=Sof(C684)=Sof(C685)=Sof(C686)=Sof(C687)=Sof(C688)=
 Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C689)=Sof(H68D)=Sof(H68E)=Sof(H68F)=
 Sof(C690)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C691)=Sof(H69G)=Sof(H69H)=
 Sof(H69I)=Sof(C692)=Sof(H69J)=Sof(H69K)=Sof(H69L)=1-FVAR(3)
 Sof(Rh8)=Sof(C383)=Sof(C384)=Sof(C385)=Sof(C386)=Sof(C387)=Sof(C388)=
 Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C389)=Sof(H38D)=Sof(H38E)=Sof(H38F)=
 Sof(C390)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C391)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=Sof(C392)=Sof(H39G)=Sof(H39H)=Sof(H39I)=FVAR(3)
 Sof(C723)=Sof(C724)=Sof(C725)=Sof(C726)=Sof(C727)=Sof(C728)=Sof(H72D)=
 Sof(H72E)=Sof(H72F)=Sof(C729)=Sof(H72G)=Sof(H72H)=Sof(H72I)=Sof(C730)=
 Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C731)=Sof(H73D)=Sof(H73E)=Sof(H73F)=
 Sof(C732)=Sof(H73G)=Sof(H73H)=Sof(H73I)=1-FVAR(4)
 Sof(C423)=Sof(C424)=Sof(C425)=Sof(C426)=Sof(C427)=Sof(C428)=Sof(H42J)=
 Sof(H42K)=Sof(H42L)=Sof(C429)=Sof(H42M)=Sof(H42N)=Sof(H42O)=Sof(C430)=
 Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C431)=Sof(H43D)=Sof(H43E)=Sof(H43F)=
 Sof(C432)=Sof(H43G)=Sof(H43H)=Sof(H43I)=FVAR(4)
 Sof(C736)=Sof(F10')=Sof(F11')=Sof(F12')=Sof(S4')=Sof(O34')=Sof(O35')=
 Sof(O36')=1-FVAR(5)
 Sof(S4)=Sof(O34)=Sof(O35)=Sof(O36)=Sof(C436)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(5)
7.a :
 C157(C158,C159,C160,C161,C162,C163,C164,C165,C166,C167,C168,C169,C170,C171,
 C172,C173,C174,C175,C176,Ag1',Ag2',Rh1',Rh2',N2',N3',C2',C3',C4',C5',C6',C7',
 C8',C15',C16',N5',N6',N7',N8',C19',C20',C21',C22',C23',C24',C25',C26',C27',
 C28',C29',C30',C31',C32',C33',C34',C35',C36',C557,C558,C559,C560,C561,C562,
 C563,C564,C565,C566), C567(C568,C569,C570,C571,C572,C573,C574,C575,C576,N1,N4,
 N9,N10,N11,N12,N13,N14,N15,N16,N17,N18,N19,N20,N21,N22,N23,N24,N25,N26,N27,N28,
 N29,N30,N31,N32,N33,N34,N35,N36,N37,N38,N39,N40,N41,N42,N43,N44,N45,N46,N47,
 N48,N49,N50,N51,N52,N53,N54,N55,N56,O1,O2,O3,O4,O5,O6,O7,O8,O9,O10,O11,O12,O13,
 O14,O15,O16,O17,O18,O19,O20,O21,O22,O23,O24,O25,O26,O27,O28,O29,O30,O31,O32,
 O33,O37,O38,O39,O40,O41,O42,O43,O44,O45,O46,O47,O48,S1,S2,S3,S5,S6,S7,S8,F1,F2,
 F3,F4,F5,F6,F7,F8,F9,F13,F14,F15,F16,F17,F18,F19,F20,F21,F22,F23,F24,C1,C9,C10,
 C11,C12,C13,C14,C17,C18,C37,C38,C39,C40,C41,C42,C43,C44,C45,C46,C47,C48,C49,
 C50,C51,C52,C53,C54,C55,C56,C57,C58,C59,C60,C61,C62,C63,C64,C65,C66,C67,C68,
 C69,C70,C71,C72,C73,C74,C75,C76,C77,C78,C79,C80,C81,C82,C83,C84,C85,C86,C87,
 C88,C89,C90,C91,C92,C93,C94,C95,C96,C97,C98,C99,C100,C101,C102,C103,C104,C105,
 C106,C107,C108,C109,C110,C111,C112,C113,C114,C115,C116,C117,C118,C119,C120,
 C121,C122,C123,C124,C125,C126,C127,C128,C129,C130,C131,C132,C133,C134,C135,
 C136,C137,C138,C139,C140,C141,C142,C143,C144,C145,C146,C147,C148,C149,C150,
 C151,C152,C153,C154,C155,C156,C177,C178,C179,C180,C181,C182,C183,C184,C185,
 C186,C187,C188,C189,C190,C191,C192,C193,C194,C195,C196,C197,C198,C199,C200,
 C201,C202,C203,C204,C205,C206,C207,C208,C209,C210,C211,C212,C213,C214,C215,
 C216), C607(C608,C609,C610,C611,C612,C613,C614,C615,C616,Rh8), C383(C384,C385,
 C386,C387,C388,C389,C390,C391,C392,Rh8'), C683(C684,C685,C686,C687,C688,C689,
 C690,C691,C692,C217,C218,C219,C220,C221,C222,C223,C224,C225,C226,C227,C228,
 C229,C230,C231,C232,C233,C234,C235,C236,C237,C238,C239,C240,C241,C242,C243,
 C244,C245,C246,C247,C248,C249,C250,C251,C252,C253,C254,C255,C256,C257,C258,
 C259,C260,C261,C262,C263,C264,C265,C266,C267,C268,C269,C270,C271,C272,C273,
 C274,C275,C276,C277,C278,C279,C280,C281,C282,C283,C284,C285,C286,C287,C288,
 C289,C290,C291,C292,C293,C294,C295,C296,C297,C298,C299,C300,C301,C302,C303,
 C304,C305,C306,C307,C308,C309,C310,C311,C312,C313,C314,C315,C316,C317,C318,
 C319,C320,C321,C322,C323,C324,C325,C326,C327,C328,C329,C330,C331,C332,C333,
 C334,C335,C336,C337,C338,C339,C340,C341,C342,C343,C344,C345,C346,C347,C348,
 C349,C350,C351,C352,C353,C354,C355,C356,C357,C358,C359,C360,C361,C362,C363,
 C364,C365,C366,C367,C368,C369,C370,C371,C372,C373,C374,C375,C376,C377,C378,
 C379,C380,C381,C382,C393,C394,C395,C396,C397,C398,C399,C400,C401,C402,C403,
 C404,C405,C406,C407,C408,C409,C410,C411,C412,C413,C414,C415,C416,C417,C418,
 C419,C420,C421,C422,C423,C424,C425,C426,C427,C428,C429,C430,C431,C432),
 C723(C724,C725,C726,C727,C728,C729,C730,C731,C732,C433,C434,C435,C437,C438,
 C439,C440,S4,O34,O35,O36,C436,F10,F11,F12,C736,F10',F11',F12',S4',O34',O35',
 O36',C445,C446,C447,C448,C449,C450,O61,C451,C452,C453,C454,C455,C456,O62,C457,
 C458,C459,N57,O63)
7.b Ternary CH refined with riding coordinates:
 C445(H445), C448(H448), C451(H451), C454(H454)
7.c Secondary CH2 refined with riding coordinates:
 C78(H78A,H78B), C95(H95A,H95B), C106(H10A,H10B), C123(H12A,H12B), C134(H13A,
 H13B), C151(H15G,H15H), C294(H29A,H29B), C311(H31A,H31B), C322(H32A,H32B),
 C339(H33G,H33H), C350(H35G,H35H), C367(H36G,H36H)
7.d Me refined with riding coordinates:
 C17(H17P,H17Q,H17R), C390(H39A,H39B,H39C), C690(H69D,H69E,H69F), C691(H69G,
 H69H,H69I)
7.e Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C22(H22), C25(H25), C28(H28), C31(H31), C4'(H4'), C7'(H7'),
 C22'(H22'), C25'(H25'), C28'(H28'), C31'(H31'), C10(H10), C13(H13), C40(H40),
 C43(H43), C46(H46), C49(H49), C58(H58), C61(H61), C64(H64), C67(H67), C73(H73),
  C74(H74), C76(H76), C77(H77), C81(H81), C83(H83), C84(H84), C89(H89),
 C91(H91), C92(H92), C96(H96), C97(H97), C99(H99), C100(H100), C101(H101),
 C102(H102), C104(H104), C105(H105), C109(H109), C111(H111), C112(H112),
 C117(H117), C119(H119), C120(H120), C124(H124), C125(H125), C127(H127),
 C128(H128), C129(H129), C130(H130), C132(H132), C133(H133), C137(H137),
 C139(H139), C140(H140), C145(H145), C147(H147), C148(H148), C152(H152),
 C153(H153), C155(H155), C156(H156), C220(H220), C223(H223), C226(H226),
 C229(H229), C238(H238), C241(H241), C244(H244), C247(H247), C256(H256),
 C259(H259), C262(H262), C265(H265), C274(H274), C277(H277), C280(H280),
 C283(H283), C289(H289), C290(H290), C292(H292), C293(H293), C297(H297),
 C299(H299), C300(H300), C305(H305), C307(H307), C308(H308), C312(H312),
 C313(H313), C315(H315), C316(H316), C317(H317), C318(H318), C320(H320),
 C321(H321), C325(H325), C327(H327), C328(H328), C333(H333), C335(H335),
 C336(H336), C340(H340), C341(H341), C343(H343), C344(H344), C345(H345),
 C346(H346), C348(H348), C349(H349), C353(H353), C355(H355), C356(H356),
 C361(H361), C363(H363), C364(H364), C368(H368), C369(H369), C371(H371),
 C372(H372), C457(H457)
7.f Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C162(H16D,H16E,H16F),
 C163(H16G,H16H,H16I), C164(H16J,H16K,H16L), C165(H16M,H16N,H16O), C166(H16P,
 H16Q,H16R), C172(H17A,H17B,H17C), C173(H17D,H17E,H17F), C174(H17G,H17H,H17I),
 C175(H17J,H17K,H17L), C176(H17M,H17N,H17O), C15'(H15D,H15E,H15F), C16'(H16S,
 H16T,H16U), C33'(H33D,H33E,H33F), C34'(H34D,H34E,H34F), C35'(H35D,H35E,H35F),
 C36'(H36D,H36E,H36F), C562(H56A,H56B,H56C), C563(H56D,H56E,H56F), C564(H56G,
 H56H,H56I), C565(H56J,H56K,H56L), C566(H56M,H56N,H56O), C572(H57A,H57B,H57C),
 C573(H57D,H57E,H57F), C574(H57G,H57H,H57I), C575(H57J,H57K,H57L), C576(H57M,
 H57N,H57O), C18(H18A,H18B,H18C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C182(H18D,H18E,H18F),
 C183(H18G,H18H,H18I), C184(H18J,H18K,H18L), C185(H18M,H18N,H18O), C186(H18P,
 H18Q,H18R), C192(H19A,H19B,H19C), C193(H19D,H19E,H19F), C194(H19G,H19H,H19I),
 C195(H19J,H19K,H19L), C196(H19M,H19N,H19O), C202(H20A,H20B,H20C), C203(H20D,
 H20E,H20F), C204(H20G,H20H,H20I), C205(H20J,H20K,H20L), C206(H20M,H20N,H20O),
 C212(H21A,H21B,H21C), C213(H21D,H21E,H21F), C214(H21G,H21H,H21I), C215(H21J,
 H21K,H21L), C216(H21M,H21N,H21O), C612(H61A,H61B,H61C), C613(H61D,H61E,H61F),
 C614(H61G,H61H,H61I), C615(H61J,H61K,H61L), C616(H61M,H61N,H61O), C388(H38A,
 H38B,H38C), C389(H38D,H38E,H38F), C391(H39D,H39E,H39F), C392(H39G,H39H,H39I),
 C688(H68A,H68B,H68C), C689(H68D,H68E,H68F), C692(H69J,H69K,H69L), C231(H23A,
 H23B,H23C), C232(H23D,H23E,H23F), C233(H23G,H23H,H23I), C234(H23J,H23K,H23L),
 C249(H24A,H24B,H24C), C250(H25A,H25B,H25C), C251(H25D,H25E,H25F), C252(H25G,
 H25H,H25I), C267(H26A,H26B,H26C), C268(H26D,H26E,H26F), C269(H26G,H26H,H26I),
 C270(H27A,H27B,H27C), C285(H28A,H28B,H28C), C286(H28D,H28E,H28F), C287(H28G,
 H28H,H28I), C288(H28J,H28K,H28L), C378(H37A,H37B,H37C), C379(H37D,H37E,H37F),
 C380(H38G,H38H,H38I), C381(H38J,H38K,H38L), C382(H38M,H38N,H38O), C398(H39J,
 H39K,H39L), C399(H39M,H39N,H39O), C400(H40A,H40B,H40C), C401(H40D,H40E,H40F),
 C402(H40G,H40H,H40I), C408(H40J,H40K,H40L), C409(H40M,H40N,H40O), C410(H41A,
 H41B,H41C), C411(H41D,H41E,H41F), C412(H41G,H41H,H41I), C418(H41J,H41K,H41L),
 C419(H41M,H41N,H41O), C420(H42A,H42B,H42C), C421(H42D,H42E,H42F), C422(H42G,
 H42H,H42I), C428(H42J,H42K,H42L), C429(H42M,H42N,H42O), C430(H43A,H43B,H43C),
 C431(H43D,H43E,H43F), C432(H43G,H43H,H43I), C728(H72D,H72E,H72F), C729(H72G,
 H72H,H72I), C730(H73A,H73B,H73C), C731(H73D,H73E,H73F), C732(H73G,H73H,H73I),
 C446(H44A,H44B,H44C), C447(H44D,H44E,H44F), C449(H44G,H44H,H44I), C450(H45A,
 H45B,H45C), C452(H45D,H45E,H45F), C453(H45G,H45H,H45I), C455(H45J,H45K,H45L),
 C456(H45M,H45N,H45O), C458(H45P,H45Q,H45R), C459(H45S,H45T,H45U)
;
_shelx_res_checksum              96511
_shelx_fab_checksum              2420
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'