Edge-centred chirality-induced enantiopure square-like sulfonylcalix[4]arene-{Co<sup>II</sup><sub>16</sub>} cages for selective (+)-/(-)-α-pinene adsorption.
Shutilov, Ilia D.; Volodin, Pavel A.; Ovsyannikov, Alexander S.; Zinoviev, Ilya M.; Guskov, Vladimir Yu; Islamov, Daut R.; Mukhametzyanov, Timur A.; Lin, Meijin; Dorovatovskii, Pavel V.; Peters, Georgy S.; Kulikova, Elizaveta S.; Burilov, Vladimir A.; Solovieva, Svetlana E.; Antipin, Igor S.; Chemical communications (Cambridge, England) 62 (2026) 1986–1990; doi:10.1039/d5cc05936d

data_7135520
_publ_section_title
;
 Edge-centred chirality-induced enantiopure square-like
 sulfonylcalix[4]arene-{Co<sup>II</sup><sub>16</sub>} cages for selective
 (+)-/(-)-&#x3b1;-pinene adsorption.
;
_journal_issue                   6
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1986
_journal_page_last               1990
_journal_paper_doi               10.1039/d5cc05936d
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety
'C224 H200 Co16 O92 S16, 8[C10N1O1H12], 8[CHCl3]'
_chemical_formula_sum            'C312 H304 Cl24 Co16 N8 O100 S16'
_chemical_formula_weight         8072.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-11-28
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-11-29 deposited with the CCDC.	2025-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.29(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.191(5)
_cell_length_b                   43.168(9)
_cell_length_c                   24.625(5)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      1.1
_cell_volume                     25275(10)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7527
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            90952
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        20.007
_diffrn_reflns_theta_max         20.007
_diffrn_reflns_theta_min         1.035
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_description       prism
_exptl_crystal_F_000             8256
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Flack x determined using 7379 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.484(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2605
_refine_ls_number_reflns         37610
_refine_ls_number_restraints     6628
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.0861
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1948P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2252
_refine_ls_wR_factor_ref         0.2913
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.910
_reflns_Friedel_fraction_max     0.910
_reflns_number_gt                21076
_reflns_number_total             37610
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05936d3.cif
_cod_data_source_block           fin
_cod_original_cell_volume        25274(10)
_cod_database_code               7135520
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.843
_shelx_estimated_absorpt_t_min   0.777
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C283-O103
 1.3 with sigma of 0.001
 C166-C167 = C167-C168 = C168-C169 = C169-C170 = C170-C165 = C165-C166
 1.39 with sigma of 0.01
 C176-C175 = C175-C174 = C174-C173 = C173-C172 = C172-C171 = C171-C176
 1.39 with sigma of 0.01
 C185-C186 = C186-C187 = C187-C188 = C188-C183 = C183-C184 = C184-C185
 1.39 with sigma of 0.01
 C248-C247 = C247-C246 = C246-C245 = C245-C244 = C244-C243 = C243-C248
 1.39 with sigma of 0.01
 C253-C254 = C254-C249 = C249-C250 = C250-C251 = C251-C252 = C252-C253
 1.39 with sigma of 0.01
 C177-C182 = C182-C181 = C181-C180 = C180-C179 = C179-C178 = C178-C177
 1.39 with sigma of 0.01
 C258-C259 = C259-C260 = C260-C255 = C255-C256 = C256-C257 = C257-C258
 1.39 with sigma of 0.01
 C240-C241 = C241-C242 = C242-C237 = C237-C238 = C238-C239 = C239-C240
 1.39 with sigma of 0.01
 C189-C194 = C194-C193 = C193-C192 = C192-C191 = C191-C190 = C190-C189
 1.39 with sigma of 0.01
 C196-C197 = C197-C198 = C198-C199 = C199-C200 = C200-C195 = C195-C196
 1.39 with sigma of 0.01
 C207-C212 = C212-C211 = C211-C210 = C210-C209 = C209-C208 = C208-C207
 1.39 with sigma of 0.01
 C156-C157 = C157-C158 = C158-C153 = C153-C154 = C154-C155 = C155-C156
 1.39 with sigma of 0.01
 C152-C151 = C151-C150 = C150-C149 = C149-C148 = C148-C147 = C147-C152
 1.39 with sigma of 0.01
 C145-C146 = C146-C141 = C141-C142 = C142-C143 = C143-C144 = C144-C145
 1.39 with sigma of 0.01
 C161-C162 = C162-C163 = C163-C164 = C164-C159 = C159-C160 = C160-C161
 1.39 with sigma of 0.01
 C206-C205 = C205-C204 = C204-C203 = C203-C202 = C202-C201 = C201-C206
 1.39 with sigma of 0.01
 C270-C271 = C271-C272 = C272-C267 = C267-C268 = C268-C269 = C269-C270
 1.39 with sigma of 0.01
 C276-C277 = C277-C278 = C278-C273 = C273-C274 = C274-C275 = C275-C276
 1.39 with sigma of 0.01
 C281-C282 = C282-C283 = C283-C284 = C284-C279 = C279-C280 = C280-C281
 1.39 with sigma of 0.01
 C264-C265 = C265-C266 = C266-C261 = C261-C262 = C262-C263 = C263-C264
 1.39 with sigma of 0.01
 C235-C236 = C236-C231 = C231-C232 = C232-C233 = C233-C234 = C234-C235
 1.39 with sigma of 0.01
 C217-C218 = C218-C213 = C213-C214 = C214-C215 = C215-C216 = C216-C217
 1.39 with sigma of 0.01
 C228-C229 = C229-C230 = C230-C225 = C225-C226 = C226-C227 = C227-C228
 1.39 with sigma of 0.01
 C222-C223 = C223-C224 = C224-C219 = C219-C220 = C220-C221 = C221-C222
 1.39 with sigma of 0.01
 C253-C133
 1.5 with sigma of 0.01
 C249-C125
 1.5 with sigma of 0.01
 C127-C258
 1.5 with sigma of 0.01
 C264-C138
 1.5 with sigma of 0.01
 C132-C262
 1.5 with sigma of 0.01
 C270-C130
 1.5 with sigma of 0.01
 C272-C139
 1.5 with sigma of 0.01
 C276-C129
 1.5 with sigma of 0.01
 C278-C131
 1.5 with sigma of 0.01
 C279-C137
 1.5 with sigma of 0.01
 C281-C128
 1.5 with sigma of 0.01
 C248-C126
 1.5 with sigma of 0.01
 C244-C136
 1.5 with sigma of 0.01
 C238-C135
 1.5 with sigma of 0.01
 C240-C134
 1.5 with sigma of 0.01
 C140-C256
 1.5 with sigma of 0.01
 C346-C232 \\sim C342-C214
 with sigma of 0.001
 C225-C334 \\sim C153-C322
 with sigma of 0.001
 C153-C322 \\sim C164-C326
 with sigma of 0.001
 C164-C326 \\sim C149-C318
 with sigma of 0.001
 C149-C318 \\sim C142-C330
 with sigma of 0.001
 C142-C330 \\sim C188-C314
 with sigma of 0.001
 C188-C314 \\sim C169-C310
 with sigma of 0.001
 C169-C310 \\sim C173-C306
 with sigma of 0.001
 C173-C306 \\sim C180-C302
 with sigma of 0.001
 C180-C302 \\sim C188-C314
 with sigma of 0.001
 C188-C314 \\sim C298-C210
 with sigma of 0.001
 C298-C210 \\sim C294-C192
 with sigma of 0.001
 C294-C192 \\sim C203-C286
 with sigma of 0.001
 C203-C286 \\sim C199-C290
 with sigma of 0.001
 C214-C342 \\sim C219-C338
 with sigma of 0.001
 C219-C338 \\sim C225-C334
 with sigma of 0.001
 C283-O103 \\sim C242-O102
 with sigma of 0.001
 C242-O102 \\sim C246-O104
 with sigma of 0.001
 C274-O105 \\sim C246-O104
 with sigma of 0.001
 C283-O103 \\sim C260-O101
 with sigma of 0.001
 C260-O101 \\sim C251-O107
 with sigma of 0.001
 C268-O108 \\sim C266-O106
 with sigma of 0.001
 C266-O106 \\sim C283-O103
 with sigma of 0.001
 C166-C168 \\sim C167-C169 \\sim C168-C170 \\sim C169-C165 \\sim C170-C166
\\sim C165-C167
 with sigma of 0.02
 C176-C174 \\sim C175-C173 \\sim C174-C172 \\sim C173-C171 \\sim C172-C176
\\sim C171-C175
 with sigma of 0.02
 C185-C187 \\sim C186-C188 \\sim C187-C183 \\sim C188-C184 \\sim C183-C185
\\sim C184-C186
 with sigma of 0.02
 C248-C246 \\sim C247-C245 \\sim C246-C244 \\sim C245-C243 \\sim C244-C248
\\sim C243-C247
 with sigma of 0.02
 C253-C249 \\sim C254-C250 \\sim C249-C251 \\sim C250-C252 \\sim C251-C253
\\sim C252-C254
 with sigma of 0.02
 C177-C181 \\sim C182-C180 \\sim C181-C179 \\sim C180-C178 \\sim C179-C177
\\sim C178-C182
 with sigma of 0.02
 C258-C260 \\sim C259-C255 \\sim C260-C256 \\sim C255-C257 \\sim C256-C258
\\sim C257-C259
 with sigma of 0.02
 C240-C242 \\sim C241-C237 \\sim C242-C238 \\sim C237-C239 \\sim C238-C240
\\sim C239-C241
 with sigma of 0.02
 C189-C193 \\sim C194-C192 \\sim C193-C191 \\sim C192-C190 \\sim C191-C189
\\sim C190-C194
 with sigma of 0.02
 C196-C198 \\sim C197-C199 \\sim C198-C200 \\sim C199-C195 \\sim C200-C196
\\sim C195-C197
 with sigma of 0.02
 C207-C211 \\sim C212-C210 \\sim C211-C209 \\sim C210-C208 \\sim C209-C207
\\sim C208-C212
 with sigma of 0.02
 C156-C158 \\sim C157-C153 \\sim C158-C154 \\sim C153-C155 \\sim C154-C156
\\sim C155-C157
 with sigma of 0.02
 C152-C150 \\sim C151-C149 \\sim C150-C148 \\sim C149-C147 \\sim C148-C152
\\sim C147-C151
 with sigma of 0.02
 C145-C141 \\sim C146-C142 \\sim C141-C143 \\sim C142-C144 \\sim C143-C145
\\sim C144-C146
 with sigma of 0.02
 C161-C163 \\sim C162-C164 \\sim C163-C159 \\sim C164-C160 \\sim C159-C161
\\sim C160-C162
 with sigma of 0.02
 C206-C204 \\sim C205-C203 \\sim C204-C202 \\sim C203-C201 \\sim C202-C206
\\sim C201-C205
 with sigma of 0.02
 C270-C272 \\sim C271-C267 \\sim C272-C268 \\sim C267-C269 \\sim C268-C270
\\sim C269-C271
 with sigma of 0.02
 C276-C278 \\sim C277-C273 \\sim C278-C274 \\sim C273-C275 \\sim C274-C276
\\sim C275-C277
 with sigma of 0.02
 C281-C283 \\sim C282-C284 \\sim C283-C279 \\sim C284-C280 \\sim C279-C281
\\sim C280-C282
 with sigma of 0.02
 C264-C266 \\sim C265-C261 \\sim C266-C262 \\sim C261-C263 \\sim C262-C264
\\sim C263-C265
 with sigma of 0.02
 C235-C231 \\sim C236-C232 \\sim C231-C233 \\sim C232-C234 \\sim C233-C235
\\sim C234-C236
 with sigma of 0.02
 C217-C213 \\sim C218-C214 \\sim C213-C215 \\sim C214-C216 \\sim C215-C217
\\sim C216-C218
 with sigma of 0.02
 C228-C230 \\sim C229-C225 \\sim C230-C226 \\sim C225-C227 \\sim C226-C228
\\sim C227-C229
 with sigma of 0.02
 C222-C224 \\sim C223-C219 \\sim C224-C220 \\sim C219-C221 \\sim C220-C222
\\sim C221-C223
 with sigma of 0.02
 C186-S117 \\sim C184-S123
 with sigma of 0.001
3. Restrained planarity
 C166, C167, C168, C169, C170, C165
 with sigma of 0.1
 C176, C175, C174, C173, C172, C171
 with sigma of 0.1
 C185, C186, C187, C188, C183, C184
 with sigma of 0.1
 C248, C247, C246, C245, C244, C243
 with sigma of 0.1
 C253, C254, C249, C250, C251, C252
 with sigma of 0.1
 C177, C182, C181, C180, C179, C178
 with sigma of 0.1
 C258, C259, C260, C255, C256, C257
 with sigma of 0.1
 C240, C241, C242, C237, C238, C239
 with sigma of 0.1
 C189, C194, C193, C192, C191, C190
 with sigma of 0.1
 C196, C197, C198, C199, C200, C195
 with sigma of 0.1
 C207, C212, C211, C210, C209, C208
 with sigma of 0.1
 C156, C157, C158, C153, C154, C155
 with sigma of 0.1
 C152, C151, C150, C149, C148, C147
 with sigma of 0.1
 C145, C146, C141, C142, C143, C144
 with sigma of 0.1
 C161, C162, C163, C164, C159, C160
 with sigma of 0.1
 C206, C205, C204, C203, C202, C201
 with sigma of 0.1
 C270, C271, C272, C267, C268, C269
 with sigma of 0.1
 C276, C277, C278, C273, C274, C275
 with sigma of 0.1
 C281, C282, C283, C284, C279, C280
 with sigma of 0.1
 C264, C265, C266, C261, C262, C263
 with sigma of 0.1
 C235, C236, C231, C232, C233, C234
 with sigma of 0.1
 C217, C218, C213, C214, C215, C216
 with sigma of 0.1
 C228, C229, C230, C225, C226, C227
 with sigma of 0.1
 C222, C223, C224, C219, C220, C221
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(O61) \\sim Ueq, Uanis(O95) \\sim Ueq, Uanis(O58) \\sim Ueq, Uanis(O85)
\\sim Ueq, Uanis(C304) \\sim Ueq: with sigma of 0.003 and sigma for terminal
atoms of 0.006
Uanis(C265) \\sim Ueq, Uanis(O101) \\sim Ueq, Uanis(O76) \\sim Ueq, Uanis(O102)
\\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.006
Uanis(C176) \\sim Ueq, Uanis(O106) \\sim Ueq, Uanis(O108) \\sim Ueq,
Uanis(O107) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.006
Uanis(C219) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C330) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C310) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C334) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C251) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C250) \\sim Ueq, Uanis(C253) \\sim Ueq: with sigma of 0.004 and sigma for
terminal atoms of 0.008
Uanis(C322) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C328) \\sim Ueq, Uanis(O23) \\sim Ueq: with sigma of 0.004 and sigma for
terminal atoms of 0.008
Uanis(C158) \\sim Ueq, Uanis(C155) \\sim Ueq, Uanis(C317) \\sim Ueq,
Uanis(C320) \\sim Ueq, Uanis(C147) \\sim Ueq, Uanis(C295) \\sim Ueq,
Uanis(C293) \\sim Ueq, Uanis(C287) \\sim Ueq, Uanis(C180) \\sim Ueq,
Uanis(C179) \\sim Ueq, Uanis(C181) \\sim Ueq, Uanis(C280) \\sim Ueq,
Uanis(C130) \\sim Ueq, Uanis(C160) \\sim Ueq, Uanis(C161) \\sim Ueq,
Uanis(C204) \\sim Ueq, Uanis(C172) \\sim Ueq, Uanis(C174) \\sim Ueq,
Uanis(C289) \\sim Ueq, Uanis(O104) \\sim Ueq, Uanis(C125) \\sim Ueq,
Uanis(C252) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C222) \\sim Ueq, Uanis(C221) \\sim Ueq, Uanis(C325) \\sim Ueq: with sigma
of 0.003 and sigma for terminal atoms of 0.006
Uanis(O33) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C266) \\sim Ueq, Uanis(C260) \\sim Ueq, Uanis(C128) \\sim Ueq,
Uanis(C242) \\sim Ueq, Uanis(C245) \\sim Ueq, Uanis(C261) \\sim Ueq, Uanis(O61)
\\sim Ueq, Uanis(O95) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C194) \\sim Ueq, Uanis(O58) \\sim Ueq, Uanis(O94) \\sim Ueq, Uanis(O92)
\\sim Ueq, Uanis(O61) \\sim Ueq, Uanis(C236) \\sim Ueq, Uanis(O99) \\sim Ueq,
Uanis(C227) \\sim Ueq, Uanis(C132) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(O58) \\sim Ueq, Uanis(O92) \\sim Ueq, Uanis(O85) \\sim Ueq, Uanis(O93)
\\sim Ueq, Uanis(O48) \\sim Ueq, Uanis(O57) \\sim Ueq, Uanis(O40) \\sim Ueq,
Uanis(O94) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C198) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C145) \\sim Ueq, Uanis(C207) \\sim Ueq, Uanis(C273) \\sim Ueq,
Uanis(C262) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C216) \\sim Ueq,
Uanis(C218) \\sim Ueq, Uanis(C236) \\sim Ueq, Uanis(C134) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O83) \\sim Ueq, Uanis(O77) \\sim Ueq, Uanis(O58) \\sim Ueq, Uanis(C139)
\\sim Ueq, Uanis(O92) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Co12) \\sim Ueq, Uanis(Co10) \\sim Ueq: with sigma of 0.004 and sigma for
terminal atoms of 0.008
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C330) = Uanis(C329) = Uanis(C331) = Uanis(C332)
Uanis(C322) = Uanis(C324) = Uanis(C321) = Uanis(C323)
Uanis(C342) = Uanis(C344) = Uanis(C343) = Uanis(C341)
Uanis(C306) = Uanis(C307) = Uanis(C305) = Uanis(C308)
Uanis(C334) = Uanis(C336) = Uanis(C335) = Uanis(C333)
Uanis(C309) = Uanis(C310) = Uanis(C311) = Uanis(C312)
Uanis(C338) = Uanis(C339) = Uanis(C337) = Uanis(C340)
Uanis(C219) = Uanis(C339)
Uanis(C330) = Uanis(C142)
Uanis(C169) = Uanis(C310)
5. Rigid body (RIGU) restrains
 C303, C304, C302, C301
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Free rotating group:
 C141(C142,C143,C144,C145,C146), C147(C148,C149,C150,C151,C152), C153(C154,
 C155,C156,C157,C158), C159(C160,C161,C162,C163,C164), C165(C166,C167,C168,C169,
 C170), C171(C172,C173,C174,C175,C176), 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,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)
6.b Me refined with riding coordinates:
 C285(H28A,H28B,H28C), C287(H28D,H28E,H28F), C288(H28G,H28H,H28I), C289(H28J,
 H28K,H28L), C291(H29A,H29B,H29C), C292(H29D,H29E,H29F), C293(H29G,H29H,H29I),
 C295(H29J,H29K,H29L), C296(H29M,H29N,H29O), C297(H29P,H29Q,H29R), C299(H29S,
 H29T,H29U), C300(H30A,H30B,H30C), C301(H30D,H30E,H30F), C303(H30G,H30H,H30I),
 C304(H30J,H30K,H30L), C305(H30M,H30N,H30O), C307(H30P,H30Q,H30R), C308(H30S,
 H30T,H30U), C309(H30V,H30W,H30X), C311(H31A,H31B,H31C), C312(H31D,H31E,H31F),
 C313(H31G,H31H,H31I), C315(H31J,H31K,H31L), C316(H31M,H31N,H31O), C317(H31P,
 H31Q,H31R), C319(H31S,H31T,H31U), C320(H32A,H32B,H32C), C321(H32D,H32E,H32F),
 C323(H32G,H32H,H32I), C324(H32J,H32K,H32L), C325(H32M,H32N,H32O), C327(H32P,
 H32Q,H32R), C328(H32S,H32T,H32U), C329(H32V,H32W,H32X), C331(H33A,H33B,H33C),
 C332(H33D,H33E,H33F), C333(H33G,H33H,H33I), C335(H33J,H33K,H33L), C336(H33M,
 H33N,H33O), C337(H33P,H33Q,H33R), C339(H33S,H33T,H33U), C340(H34A,H34B,H34C),
 C341(H34D,H34E,H34F), C343(H34G,H34H,H34I), C344(H34J,H34K,H34L), C345(H34M,
 H34N,H34O), C347(H34P,H34Q,H34R), C348(H34S,H34T,H34U)
6.c Aromatic/amide H refined with riding coordinates:
 C141(H141), C143(H143), C148(H148), C150(H150), C154(H154), C158(H158),
 C159(H159), C163(H163), C168(H168), C170(H170), C172(H172), C174(H174),
 C179(H179), C181(H181), C183(H183), C187(H187), C191(H191), C193(H193),
 C198(H198), C200(H200), C202(H202), C204(H204), C209(H209), C211(H211),
 C213(H213), C215(H215), C220(H220), C224(H224), C226(H226), C230(H230),
 C231(H231), C233(H233), C237(H237), C239(H239), C241(H241), C243(H243),
 C245(H245), C247(H247), C250(H250), C252(H252), C254(H254), C255(H255),
 C257(H257), C259(H259), C261(H261), C263(H263), C265(H265), C267(H267),
 C269(H269), C271(H271), C273(H273), C275(H275), C277(H277), C280(H280),
 C282(H282), C284(H284)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              228
_shelx_fab_checksum              10093
_olex2_submission_special_instructions 'No special instructions were received'