A novel series of giant cobalt-calixarene macrocycles: ring-expansion and modulation of pore apertures through recrystallization.
Zhang, Kai; Du, Shao-Wu; Dalton transactions (Cambridge, England : 2003) 50 (2021) 6181–6187; doi:10.1039/d1dt00556a

data_7707116
_publ_section_title
;
 A novel series of giant cobalt-calixarene macrocycles: ring-expansion and
 modulation of pore apertures through recrystallization.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6181
_journal_page_last               6187
_journal_paper_doi               10.1039/d1dt00556a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'2(C361 H393 Cl8 Co32 N16 O79 S32), 71(C3 H7 N O)'
_chemical_formula_sum            'C935 H1283 Cl16 Co64 N87 O167 S64'
_chemical_formula_weight         22804.76
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-06 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   65.4426(5)
_cell_length_b                   35.1245(3)
_cell_length_c                   59.0133(5)
_cell_measurement_reflns_used    124653
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      55.7230
_cell_measurement_theta_min      2.1580
_cell_volume                     135650.2(19)
_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      110.6(4)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.1159
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       84
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -76
_diffrn_reflns_number            665146
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.603
_diffrn_reflns_theta_min         1.095
_exptl_absorpt_coefficient_mu    0.934
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_description       block
_exptl_crystal_F_000             39964
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
A solvent mask was calculated and 5948 electrons were found in a volume of 64221\%A^3^ in 5 void per unit cell. This is consistent with the presence of 31[C3H7NO] per Formula Unit which account for 5952 electrons per unit cell.
;
_refine_diff_density_max         1.733
_refine_diff_density_min         -1.886
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     9968
_refine_ls_number_reflns         259511
_refine_ls_number_restraints     26184
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1551
_refine_ls_R_factor_gt           0.1037
_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^)+(0.1800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2768
_refine_ls_wR_factor_ref         0.3020
_reflns_Friedel_coverage         0.980
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                108422
_reflns_number_total             259511
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00556a2.cif
_cod_data_source_block           Co32-B
_cod_depositor_comments
'Adding full bibliography for 7707115--7707120.cif.'
_cod_database_code               7707116
_shelx_shelxl_version_number     2017/1
_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, All O(H,H) groups
2. Restrained distances
 C617-C594 = C716-C594 = C734-C594
 1.54 with sigma of 0.01
 C646-C631 = C646-C731 = C661-C646
 1.54 with sigma of 0.01
 C709-C182
 2.5 with sigma of 0.01
 C583-C182
 2.5 with sigma of 0.01
 C511-C182
 2.5 with sigma of 0.01
 C557-C399 = C613-C399 = C543-C399
 1.54 with sigma of 0.01
 C362-C156 = C438-C156 = C437-C156
 1.54 with sigma of 0.01
 C693-C439 = C597-C439 = C621-C439
 1.54 with sigma of 0.01
 C725-C63
 1.5 with sigma of 0.01
 C569-C567 = C578-C569 = C694-C569
 1.54 with sigma of 0.01
 C645-C487 = C528-C487 = C556-C487
 1.54 with sigma of 0.01
 C683-C301 = C510-C301 = C385-C301 = C420-C232 = C232-C150 = C254-C232
 1.54 with sigma of 0.01
 C649-C630 = C692-C630 = C678-C630
 1.54 with sigma of 0.01
 C691-C297 = C670-C297 = C513-C297
 1.54 with sigma of 0.01
 C498-C401 = C458-C401 = C492-C401
 1.54 with sigma of 0.01
 C461-C233 = C612-C233 = C282-C233 = C506-C474 = C672-C506 = C674-C506 = C381-
 C367 = C659-C381 = C484-C381 = C479-C114 = C640-C114 = C486-C114
 1.54 with sigma of 0.01
 C647-C634 = C673-C647 = C714-C647 = C296-C256 = C296-C258 = C618-C296 = C433-
 C321 = C587-C321 = C650-C321
 1.54 with sigma of 0.01
 C732-C473 = C561-C473 = C544-C473 = C676-C434 = C447-C434 = C684-C434 = C660-
 C593 = C713-C593 = C718-C593 = C553-C369 = C608-C369 = C468-C369
 1.54 with sigma of 0.01
 C685-C409 = C565-C409 = C577-C409 = C94-C238 = C94-C653 = C94-C546 = C706-
 C490 = C534-C490 = C741-C490 = C450-C134 = C530-C134 = C539-C134
 1.54 with sigma of 0.01
 C687-C521 = C585-C521 = C574-C521
 1.54 with sigma of 0.01
 C595-C564 = C681-C564 = C564-C545 = C457-C446 = C679-C446 = C680-C446 = C589-
 C588 = C701-C589 = C622-C589 = C690-C633 = C702-C690 = C700-C690
 1.54 with sigma of 0.01
 C746-C542 = C745-C542 = C730-C542 = C655-C568 = C575-C568 = C666-C568 = C656-
 C485 = C688-C485 = C677-C485
 1.54 with sigma of 0.01
 C721-C708 = C721-C743 = C721-C699 = C665-C541 = C689-C541 = C664-C541 = C538-
 C364 = C532-C364 = C558-C364 = C576-C292 = C371-C292 = C493-C292
 1.54 with sigma of 0.01
 C742-C654 = C722-C654 = C736-C654 = C734-C594 = C617-C594 = C716-C594 = C511-
 C444 = C583-C444 = C709-C444 = C733-C559 = C607-C559 = C740-C559
 1.54 with sigma of 0.01
 C695-C310 = C686-C310 = C598-C310
 1.54 with sigma of 0.01
 C735-C524 = C750-C524 = C749-C524 = C651-C380 = C658-C380 = C590-C380 = C638-
 C535 = C566-C535 = C535-C517
 1.54 with sigma of 0.01
 C524-C323
 1.5 with sigma of 0.001
 C55-C196
 1.47 with sigma of 0.01
 O168-C592 = O167-C727
 1.21 with sigma of 0.01
 C698-C536 = C697-C536 = C663-C536
 1.54 with sigma of 0.01
 C737-C536 = C738-C536 = C739-C536
 1.54 with sigma of 0.01
 C652-C744 = C729-C652 = C652-C637 = C515-C184 = C515-C491 = C515-C482 = C518-
 C442 = C668-C442 = C442-C435
 1.54 with sigma of 0.01
 C712-C710 = C712-C707 = C712-C711
 1.54 with sigma of 0.01
 C752-C725 = C725-C705 = C725-C751
 1.54 with sigma of 0.01
 C720-C580 = C726-C580 = C580-C571
 1.54 with sigma of 0.01
 C551-C550 = C560-C550 = C563-C550 = C748-C299 = C715-C299 = C703-C299 = C726-
 C580 = C720-C580 = C580-C571
 1.54 with sigma of 0.01
 C616-C582 = C696-C582 = C619-C582
 1.54 with sigma of 0.01
 C615-C531 = C682-C531 = C531-C516 = C419-C275 = C480-C275 = C363-C275 = C452-
 C361 = C639-C361 = C554-C361 = C671-C403 = C614-C403 = C465-C403
 1.54 with sigma of 0.01
 C514-C207 = C392-C207 = C459-C207 = C747-C644 = C717-C644 = C728-C644 = C160-
 C145 = C240-C145 = C224-C145 = C475-C398 = C398-C391 = C503-C398
 1.54 with sigma of 0.01
 C617-C716 \\sim C716-C734 \\sim C734-C617
 with sigma of 0.02
 C699-C708 \\sim C708-C743 \\sim C743-C699
 with sigma of 0.02
 C538-C532 \\sim C532-C558 \\sim C558-C538
 with sigma of 0.02
 C576-C371 \\sim C371-C493 \\sim C493-C576
 with sigma of 0.02
 C741-C706 \\sim C706-C534 \\sim C534-C741
 with sigma of 0.02
 C461-C612 \\sim C612-C282 \\sim C282-C461
 with sigma of 0.02
 C367-C659 \\sim C659-C484 \\sim C484-C367
 with sigma of 0.02
 C479-C640 \\sim C640-C486 \\sim C486-C479
 with sigma of 0.02
 C731-C661 \\sim C661-C631 \\sim C631-C731
 with sigma of 0.02
 C637-C744 \\sim C744-C729 \\sim C729-C637
 with sigma of 0.02
 C482-C491 \\sim C491-C184 \\sim C184-C482
 with sigma of 0.02
 C539-C530 \\sim C530-C450 \\sim C450-C539
 with sigma of 0.02
 C709-C511 \\sim C511-C583 \\sim C583-C709
 with sigma of 0.02
 C618-C258 \\sim C258-C256 \\sim C256-C618
 with sigma of 0.02
 C613-C543 \\sim C543-C557 \\sim C557-C613
 with sigma of 0.02
 C634-C673 \\sim C673-C714 \\sim C714-C634
 with sigma of 0.02
 C575-C655 \\sim C655-C666 \\sim C666-C575
 with sigma of 0.02
 C362-C437 \\sim C437-C438 \\sim C438-C362
 with sigma of 0.02
 C560-C551 \\sim C551-C563 \\sim C563-C560
 with sigma of 0.02
 C615-C516 \\sim C516-C682 \\sim C682-C615
 with sigma of 0.02
 C419-C480 \\sim C480-C363 \\sim C363-C419
 with sigma of 0.02
 C452-C554 \\sim C554-C639 \\sim C452-C554
 with sigma of 0.02
 C676-C684 \\sim C684-C447 \\sim C447-C676
 with sigma of 0.02
 C713-C718 \\sim C718-C660 \\sim C660-C713
 with sigma of 0.02
 C608-C553 \\sim C553-C468 \\sim C468-C608
 with sigma of 0.02
 C597-C621 \\sim C621-C693 \\sim C693-C597
 with sigma of 0.02
 C749-C750 \\sim C750-C735 \\sim C735-C749
 with sigma of 0.02
 C590-C658 \\sim C658-C651 \\sim C651-C590
 with sigma of 0.02
 C638-C566 \\sim C566-C517 \\sim C517-C638
 with sigma of 0.02
 C578-C567 \\sim C567-C694 \\sim C694-C578
 with sigma of 0.02
 C556-C528 \\sim C528-C645 \\sim C645-C556
 with sigma of 0.02
 C683-C510 \\sim C510-C385 \\sim C385-C683
 with sigma of 0.02
 C420-C150 \\sim C150-C254 \\sim C254-C420
 with sigma of 0.02
 C622-C588 \\sim C588-C701 \\sim C701-C622
 with sigma of 0.02
 C595-C681 \\sim C681-C545 \\sim C545-C595
 with sigma of 0.02
 C680-C679 \\sim C679-C457 \\sim C457-C680
 with sigma of 0.02
 C649-C692 \\sim C692-C678 \\sim C678-C649
 with sigma of 0.02
 C691-C670 \\sim C670-C513 \\sim C513-C691
 with sigma of 0.02
 C498-C458 \\sim C458-C492 \\sim C492-C498
 with sigma of 0.02
 C474-C672 \\sim C672-C674 \\sim C674-C474
 with sigma of 0.02
 C475-C391 \\sim C391-C503 \\sim C503-C475
 with sigma of 0.02
 C433-C587 \\sim C587-C650 \\sim C650-C433
 with sigma of 0.02
 C238-C546 \\sim C546-C653 \\sim C653-C238
 with sigma of 0.02
 C745-C746 \\sim C746-C730 \\sim C730-C745
 with sigma of 0.02
 C747-C728 \\sim C728-C717 \\sim C717-C747
 with sigma of 0.02
 C561-C732 \\sim C732-C544 \\sim C544-C561
 with sigma of 0.02
 C514-C459 \\sim C459-C392 \\sim C392-C514
 with sigma of 0.02
 C577-C685 \\sim C685-C565 \\sim C565-C577
 with sigma of 0.02
 C574-C585 \\sim C585-C687 \\sim C687-C574
 with sigma of 0.02
 C740-C607 \\sim C607-C733 \\sim C733-C740
 with sigma of 0.02
 C700-C702 \\sim C702-C633 \\sim C633-C700
 with sigma of 0.02
 C677-C688 \\sim C688-C656 \\sim C656-C677
 with sigma of 0.02
 C689-C665 \\sim C665-C664 \\sim C664-C689
 with sigma of 0.02
 C722-C736 \\sim C736-C742 \\sim C742-C722
 with sigma of 0.02
 C598-C695 \\sim C695-C686 \\sim C686-C598
 with sigma of 0.02
 C663-C697 \\sim C697-C698 \\sim C698-C663
 with sigma of 0.02
 C739-C737 \\sim C737-C738 \\sim C738-C739
 with sigma of 0.02
 C668-C518 \\sim C518-C435 \\sim C435-C668
 with sigma of 0.02
 C710-C707 \\sim C707-C711 \\sim C711-C710
 with sigma of 0.02
 C715-C748 \\sim C748-C703 \\sim C703-C715
 with sigma of 0.02
 C705-C751 \\sim C751-C752 \\sim C752-C705
 with sigma of 0.02
 C726-C720 \\sim C720-C571 \\sim C571-C726
 with sigma of 0.02
 C616-C696 \\sim C696-C619 \\sim C619-C616
 with sigma of 0.02
 C465-C614 \\sim C614-C671 \\sim C671-C465
 with sigma of 0.02
 C224-C240 \\sim C240-C160 \\sim C224-C160
 with sigma of 0.02
3. Restrained planarity
 C65, C66, C61, C62, C63, C64, C725
 with sigma of 0.02
4. Rigid bond restraints
 C431, C114
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Uiso/Uaniso restraints and constraints
C479 \\sim C114 \\sim C640 \\sim C486: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C686 \\sim C310 \\sim C695 \\sim C598 \\sim C187: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002
C383 \\sim C504 \\sim C377 \\sim C456 \\sim C494 \\sim C523: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81
\\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89
\\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97
\\sim C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104
\\sim C105 \\sim C106 \\sim C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111
\\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117 \\sim C118
\\sim C119 \\sim C120 \\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125
\\sim C126 \\sim C127 \\sim C128 \\sim C129 \\sim C130 \\sim C131 \\sim C132
\\sim C133 \\sim C134 \\sim C135 \\sim C136 \\sim C137 \\sim C138 \\sim C139
\\sim C140 \\sim C141 \\sim C142 \\sim C143 \\sim C144 \\sim C145 \\sim C146
\\sim C147 \\sim C148 \\sim C149 \\sim C150 \\sim C151 \\sim C152 \\sim C153
\\sim C154 \\sim C155 \\sim C156 \\sim C157 \\sim C158 \\sim C159 \\sim C160
\\sim C161 \\sim C162 \\sim C163 \\sim C164 \\sim C165 \\sim C166 \\sim C167
\\sim C168 \\sim C169 \\sim C170 \\sim C171 \\sim C172 \\sim C173 \\sim C174
\\sim C175 \\sim C176 \\sim C177 \\sim C178 \\sim C179 \\sim C180 \\sim C181
\\sim C182 \\sim C183 \\sim C184 \\sim C185 \\sim C186 \\sim C187 \\sim C188
\\sim C189 \\sim C190 \\sim C191 \\sim C192 \\sim C193 \\sim C194 \\sim C195
\\sim C196 \\sim C197 \\sim C198 \\sim C199 \\sim C200 \\sim C201 \\sim C202
\\sim C203 \\sim C204 \\sim C205 \\sim C206 \\sim C207 \\sim C208 \\sim C209
\\sim C210 \\sim C211 \\sim C212 \\sim C213 \\sim C214 \\sim C215 \\sim C216
\\sim C217 \\sim C218 \\sim C219 \\sim C220 \\sim C221 \\sim C222 \\sim C223
\\sim C224 \\sim C225 \\sim C226 \\sim C227 \\sim C228 \\sim C229 \\sim C230
\\sim C231 \\sim C232 \\sim C233 \\sim C234 \\sim C235 \\sim C236 \\sim C237
\\sim C238 \\sim C239 \\sim C240 \\sim C241 \\sim C242 \\sim C243 \\sim C244
\\sim C245 \\sim C246 \\sim C247 \\sim C248 \\sim C249 \\sim C250 \\sim C251
\\sim C252 \\sim C253 \\sim C254 \\sim C255 \\sim C256 \\sim C257 \\sim C258
\\sim C259 \\sim C260 \\sim C261 \\sim C262 \\sim C263 \\sim C264 \\sim C265
\\sim C266 \\sim C267 \\sim C268 \\sim C269 \\sim C270 \\sim C271 \\sim C272
\\sim C273 \\sim C274 \\sim C275 \\sim C276 \\sim C277 \\sim C278 \\sim C279
\\sim C280 \\sim C281 \\sim C282 \\sim C283 \\sim C284 \\sim C285 \\sim C286
\\sim C287 \\sim C288 \\sim C289 \\sim C290 \\sim C291 \\sim C292 \\sim C293
\\sim C294 \\sim C295 \\sim C296 \\sim C297 \\sim C298 \\sim C299 \\sim C300
\\sim C301 \\sim C302 \\sim C303 \\sim C304 \\sim C305 \\sim C306 \\sim C307
\\sim C308 \\sim C309 \\sim C310 \\sim C311 \\sim C312 \\sim C313 \\sim C314
\\sim C315 \\sim C316 \\sim C317 \\sim C318 \\sim C319 \\sim C320 \\sim C321
\\sim C322 \\sim C323 \\sim C324 \\sim C325 \\sim C326 \\sim C327 \\sim C328
\\sim C329 \\sim C330 \\sim C331 \\sim C332 \\sim C333 \\sim C334 \\sim C335
\\sim C336 \\sim C337 \\sim C338 \\sim C339 \\sim C340 \\sim C341 \\sim C342
\\sim C343 \\sim C344 \\sim C345 \\sim C346 \\sim C347 \\sim C348 \\sim C349
\\sim C350 \\sim C351 \\sim C352 \\sim C353 \\sim C354 \\sim C355 \\sim C356
\\sim C357 \\sim C358 \\sim C359 \\sim C360 \\sim C361 \\sim C362 \\sim C363
\\sim C364 \\sim C365 \\sim C366 \\sim C367 \\sim C368 \\sim C369 \\sim C370
\\sim C371 \\sim C372 \\sim C373 \\sim C374 \\sim C375 \\sim C376 \\sim C377
\\sim C378 \\sim C379 \\sim C380 \\sim C381 \\sim C382 \\sim C383 \\sim C384
\\sim C385 \\sim C386 \\sim C387 \\sim C388 \\sim C389 \\sim C390 \\sim C391
\\sim C392 \\sim C393 \\sim C394 \\sim C395 \\sim C396 \\sim C397 \\sim C398
\\sim C399 \\sim C400 \\sim C401 \\sim C402 \\sim C403 \\sim C404 \\sim C405
\\sim C406 \\sim C407 \\sim C408 \\sim C409 \\sim C410 \\sim C411 \\sim C412
\\sim C413 \\sim C414 \\sim C415 \\sim C416 \\sim C417 \\sim C418 \\sim C419
\\sim C420 \\sim C421 \\sim C422 \\sim C423 \\sim C424 \\sim C425 \\sim C426
\\sim C427 \\sim C428 \\sim C429 \\sim C430 \\sim C431 \\sim C432 \\sim C433
\\sim C434 \\sim C435 \\sim C436 \\sim C437 \\sim C438 \\sim C439 \\sim C440
\\sim C441 \\sim C442 \\sim C443 \\sim C444 \\sim C445 \\sim C446 \\sim C447
\\sim C448 \\sim C449 \\sim C450 \\sim C451 \\sim C452 \\sim C453 \\sim C454
\\sim C455 \\sim C456 \\sim C457 \\sim C458 \\sim C459 \\sim C460 \\sim C461
\\sim C462 \\sim C463 \\sim C464 \\sim C465 \\sim C466 \\sim C467 \\sim C468
\\sim C469 \\sim C470 \\sim C471 \\sim C472 \\sim C473 \\sim C474 \\sim C475
\\sim C476 \\sim C477 \\sim C478 \\sim C479 \\sim C480 \\sim C481 \\sim C482
\\sim C483 \\sim C484 \\sim C485 \\sim C486 \\sim C487 \\sim C488 \\sim C489
\\sim C490 \\sim C491 \\sim C492 \\sim C493 \\sim C494 \\sim C495 \\sim C496
\\sim C497 \\sim C498 \\sim C499 \\sim C500 \\sim C501 \\sim C502 \\sim C503
\\sim C504 \\sim C505 \\sim C506 \\sim C507 \\sim C508 \\sim C509 \\sim C510
\\sim C511 \\sim C512 \\sim C513 \\sim C514 \\sim C515 \\sim C516 \\sim C517
\\sim C518 \\sim C519 \\sim C520 \\sim C521 \\sim C522 \\sim C523 \\sim C524
\\sim C525 \\sim C526 \\sim C527 \\sim C528 \\sim C529 \\sim C530 \\sim C531
\\sim C532 \\sim C533 \\sim C534 \\sim C535 \\sim C536 \\sim C537 \\sim C538
\\sim C539 \\sim C540 \\sim C541 \\sim C542 \\sim C543 \\sim C544 \\sim C545
\\sim C546 \\sim C547 \\sim C548 \\sim C549 \\sim C550 \\sim C551 \\sim C552
\\sim C553 \\sim C554 \\sim C555 \\sim C556 \\sim C557 \\sim C558 \\sim C559
\\sim C560 \\sim C561 \\sim C562 \\sim C563 \\sim C564 \\sim C565 \\sim C566
\\sim C567 \\sim C568 \\sim C569 \\sim C570 \\sim C571 \\sim C572 \\sim C573
\\sim C574 \\sim C575 \\sim C576 \\sim C577 \\sim C578 \\sim C579 \\sim C580
\\sim C581 \\sim C582 \\sim C583 \\sim C584 \\sim C585 \\sim C586 \\sim C587
\\sim C588 \\sim C589 \\sim C590 \\sim C591 \\sim C592 \\sim C593 \\sim C594
\\sim C595 \\sim C596 \\sim C597 \\sim C598 \\sim C599 \\sim C600 \\sim C601
\\sim C602 \\sim C603 \\sim C604 \\sim C605 \\sim C606 \\sim C607 \\sim C608
\\sim C609 \\sim C610 \\sim C611 \\sim C612 \\sim C613 \\sim C614 \\sim C615
\\sim C616 \\sim C617 \\sim C618 \\sim C619 \\sim C620 \\sim C621 \\sim C622
\\sim C623 \\sim C624 \\sim C625 \\sim C626 \\sim C627 \\sim C628 \\sim C629
\\sim C630 \\sim C631 \\sim C632 \\sim C633 \\sim C634 \\sim C635 \\sim C636
\\sim C637 \\sim C638 \\sim C639 \\sim C640 \\sim C641 \\sim C642 \\sim C643
\\sim C644 \\sim C645 \\sim C646 \\sim C647 \\sim C648 \\sim C649 \\sim C650
\\sim C651 \\sim C652 \\sim C653 \\sim C654 \\sim C655 \\sim C656 \\sim C657
\\sim C658 \\sim C659 \\sim C660 \\sim C661 \\sim C662 \\sim C663 \\sim C664
\\sim C665 \\sim C666 \\sim C667 \\sim C668 \\sim C669 \\sim C670 \\sim C671
\\sim C672 \\sim C673 \\sim C674 \\sim C675 \\sim C676 \\sim C677 \\sim C678
\\sim C679 \\sim C680 \\sim C681 \\sim C682 \\sim C683 \\sim C684 \\sim C685
\\sim C686 \\sim C687 \\sim C688 \\sim C689 \\sim C690 \\sim C691 \\sim C692
\\sim C693 \\sim C694 \\sim C695 \\sim C696 \\sim C697 \\sim C698 \\sim C699
\\sim C700 \\sim C701 \\sim C702 \\sim C703 \\sim C704 \\sim C705 \\sim C706
\\sim C707 \\sim C708 \\sim C709 \\sim C710 \\sim C711 \\sim C712 \\sim C713
\\sim C714 \\sim C715 \\sim C716 \\sim C717 \\sim C718 \\sim C719 \\sim C720
\\sim C721 \\sim C722 \\sim C723 \\sim C724 \\sim C725 \\sim C726 \\sim C727
\\sim C728 \\sim C729 \\sim C730 \\sim C731 \\sim C732 \\sim C733 \\sim C734
\\sim C735 \\sim C736 \\sim C737 \\sim C738 \\sim C739 \\sim C740 \\sim C741
\\sim C742 \\sim C743 \\sim C744 \\sim C745 \\sim C746 \\sim C747 \\sim C748
\\sim C749 \\sim C750 \\sim C751 \\sim C752 \\sim N1 \\sim N2 \\sim N3 \\sim N4
\\sim N5 \\sim N6 \\sim N7 \\sim N8 \\sim N9 \\sim N10 \\sim N11 \\sim N12
\\sim N13 \\sim N14 \\sim N15 \\sim N16 \\sim N17 \\sim N18 \\sim N19 \\sim N20
\\sim N21 \\sim N22 \\sim N23 \\sim N24 \\sim N25 \\sim N26 \\sim N27 \\sim N28
\\sim N29 \\sim N30 \\sim N31 \\sim N32 \\sim N33 \\sim N34 \\sim N35 \\sim N36
\\sim N37 \\sim N38 \\sim N39 \\sim N40 \\sim N41 \\sim O1 \\sim O2 \\sim O3
\\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9 \\sim O10 \\sim O11 \\sim
O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O17 \\sim O18 \\sim O19 \\sim
O20 \\sim O21 \\sim O22 \\sim O23 \\sim O24 \\sim O25 \\sim O26 \\sim O27 \\sim
O28 \\sim O29 \\sim O30 \\sim O31 \\sim O32 \\sim O33 \\sim O34 \\sim O35 \\sim
O36 \\sim O37 \\sim O38 \\sim O39 \\sim O40 \\sim O41 \\sim O42 \\sim O43 \\sim
O44 \\sim O45 \\sim O46 \\sim O47 \\sim O48 \\sim O49 \\sim O50 \\sim O51 \\sim
O52 \\sim O53 \\sim O54 \\sim O55 \\sim O56 \\sim O57 \\sim O58 \\sim O59 \\sim
O60 \\sim O61 \\sim O62 \\sim O63 \\sim O64 \\sim O65 \\sim O66 \\sim O67 \\sim
O68 \\sim O69 \\sim O70 \\sim O71 \\sim O72 \\sim O73 \\sim O74 \\sim O75 \\sim
O76 \\sim O77 \\sim O78 \\sim O79 \\sim O80 \\sim O81 \\sim O82 \\sim O83 \\sim
O84 \\sim O85 \\sim O86 \\sim O87 \\sim O88 \\sim O89 \\sim O90 \\sim O91 \\sim
O92 \\sim O93 \\sim O94 \\sim O95 \\sim O96 \\sim O97 \\sim O98 \\sim O99 \\sim
O100 \\sim O101 \\sim O102 \\sim O103 \\sim O104 \\sim O105 \\sim O106 \\sim
O107 \\sim O108 \\sim O109 \\sim O110 \\sim O111 \\sim O112 \\sim O113 \\sim
O114 \\sim O115 \\sim O116 \\sim O117 \\sim O118 \\sim O119 \\sim O120 \\sim
O121 \\sim O122 \\sim O123 \\sim O124 \\sim O125 \\sim O126 \\sim O127 \\sim
O128 \\sim O129 \\sim O130 \\sim O131 \\sim O132 \\sim O133 \\sim O134 \\sim
O135 \\sim O136 \\sim O137 \\sim O138 \\sim O139 \\sim O140 \\sim O141 \\sim
O142 \\sim O143 \\sim O144 \\sim O145 \\sim O146 \\sim O147 \\sim O148 \\sim
O149 \\sim O150 \\sim O151 \\sim O152 \\sim O153 \\sim O154 \\sim O155 \\sim
O156 \\sim O157 \\sim O158 \\sim O159 \\sim O160 \\sim O161 \\sim O162 \\sim
O163 \\sim O164 \\sim O165 \\sim O166 \\sim O167 \\sim O168: within -3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02
6. Others
 Sof(C737)=Sof(H73G)=Sof(H73H)=Sof(H73I)=Sof(C738)=Sof(H73J)=Sof(H73K)=
 Sof(H73L)=Sof(C739)=Sof(H73M)=Sof(H73N)=Sof(H73O)=1-FVAR(1)
 Sof(C663)=Sof(H66D)=Sof(H66E)=Sof(H66F)=Sof(C697)=Sof(H69S)=Sof(H69T)=
 Sof(H69U)=Sof(C698)=Sof(H69V)=Sof(H69W)=Sof(H69X)=FVAR(1)
 Fixed Sof: O167(0.5) O168(0.5)
7.a Riding coordinates:
 O83(H83A,H83B), O89(H89A,H89B), O91(H91A,H91B), O92(H92A,H92B), O96(H96A,
 H96B), O107(H10E,H10F), O110(H11A,H11B), O121(H12A,H12B), C160(H16A,H16B,H16C),
  O130(H13C,H13D), O132(H13A,H13B), O144(H14C,H14D), O148(H14E,H14F), O151(H15J,
 H15K), O153(H15F,H15G), O155(H15H,H15I), C435(H43J,H43K,H43L), C474(H47A,H47B,
 H47C), O158(H15P,H15Q), O159(H15R,H15S), C503(H50A,H50B,H50C), C514(H51P,H51Q,
 H51R), C518(H51S,H51T,H51U), C571(H57A,H57B,H57C), C577(H57P,H57Q,H57R),
 C585(H58G,H58H,H58I), C598(H59J,H59K,H59L), C607(H60D,H60E,H60F), C610(H61Y,H,
 HA), C616(H61G,H61H,H61I), C633(H63A,H63B,H63C), C650(H65G,H65H,H65I),
 C653(H65J,H65K,H65L), C656(H65P,H65Q,H65R), C663(H66D,H66E,H66F), C665(H66M,
 H66N,H66O), C668(H66S,H66T,H66U), C671(H67D,H67E,H67F), C697(H69S,H69T,H69U),
 C698(H69V,H69W,H69X), C707(H70P,H70Q,H70R), C719(H719), C720(H72A,H72B,H72C),
 C722(H72G,H72H,H72I), C726(H72D,H72E,H72F), C728(H72J,H72K,H72L), C732(H73A,
 H73B,H73C), C733(H73V,H73W,H73X), C737(H73G,H73H,H73I), C738(H73J,H73K,H73L),
 C739(H73M,H73N,H73O), C740(H74G,H74H,H74I), C745(H74V,H74W,H74X), C748(H74A,
 H74B,H74C), C752(H75G,H75H,H75I)
7.b Rotating group:
 O80(H80A,H80B), O94(H94A,H94B), O99(H99A,H99B), O101(H10A,H10B), O108(H10G,
 H10H), O109(H10C,H10D), O113(H11C,H11D), O115(H11E,H11F), O118(H11G,H11H),
 O141(H14A,H14B), O146(H14I,H14J), O149(H14G,H14H), O150(H15D,H15E), O156(H15L,
 H15M), O157(H15N,H15O)
7.c Ternary CH refined with riding coordinates:
 C121(H121)
7.d Secondary CH2 refined with riding coordinates:
 C197(H19A,H19B)
7.e Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C34(H34), C37(H37),
 C41(H41), C42(H42), C43(H43), C62(H62), C64(H64), C67(H67), C72(H72), C74(H74),
  C76(H76), C78(H78), C79(H79), C81(H81), C83(H83), C87(H87), C88(H88),
 C89(H89), C95(H95), C99(H99), C101(H101), C107(H107), C110(H110), C113(H113),
 C117(H117), C120(H120), C126(H126), C128(H128), C132(H132), C133(H133),
 C136(H136), C137(H137), C143(H143), C159(H159), C163(H163), C167(H167),
 C169(H169), C174(H174), C175(H175), C176(H176), C177(H177), C179(H179),
 C181(H181), C185(H185), C186(H186), C188(H188), C193(H193), C200(H200),
 C202(H202), C206(H206), C211(H211), C215(H215), C216(H216), C221(H221),
 C222(H222), C228(H228), C239(H239), C249(H249), C251(H251), C259(H259),
 C262(H262), C265(H265), C266(H266), C268(H268), C271(H271), C276(H276),
 C278(H278), C289(H289), C291(H291), C293(H293), C298(H298), C302(H302),
 C304(H304), C306(H306), C307(H307), C311(H311), C317(H317), C319(H319),
 C325(H325), C327(H327), C328(H328), C333(H333), C338(H338), C342(H342),
 C343(H343), C344(H344), C348(H348), C352(H352), C354(H354), C358(H358),
 C360(H360), C365(H365), C366(H366), C368(H368), C370(H370), C372(H372),
 C376(H376), C384(H384), C386(H386), C388(H388), C390(H390), C397(H397),
 C408(H408), C411(H411), C413(H413), C421(H421), C422(H422), C428(H428),
 C430(H430), C448(H448), C454(H454), C460(H460), C466(H466), C467(H467),
 C470(H470), C472(H472), C477(H477), C489(H489), C501(H501), C504(H504),
 C507(H507), C508(H508), C519(H519), C520(H520), C522(H522), C523(H523),
 C526(H526), C527(H527), C533(H533), C552(H552), C573(H573), C584(H584),
 C596(H596), C602(H602), C604(H604), C606(H606), C609(H609), C626(H626),
 C628(H628), C635(H635), C662(H662), C667(H667), C669(H669), C704(H704),
 C724(H724)
7.f Fitted hexagon refined as free rotating group:
 C61(C62,C63,C64,C65,C66), C164(C165,C166,C167,C168,C169), C315(C316,C317,C318,
 C319,C320), C351(C352,C353,C354,C355,C356), C425(C426,C427,C428,C429,C430),
 C599(C600,C601,C602,C603,C604), C623(C624,C625,C626,C627,C628)
7.g Idealised Me refined as rotating group:
 C103(H10I,H10J,H10K), C150(H15A,H15B,H15C), C184(H18A,H18B,H18C), C214(H21A,
 H21B,H21C), C224(H22A,H22B,H22C), C238(H23A,H23B,H23C), C240(H24A,H24B,H24C),
 C254(H25A,H25B,H25C), C256(H25D,H25E,H25F), C258(H25G,H25H,H25I), C282(H28A,
 H28B,H28C), C329(H32A,H32B,H32C), C362(H36A,H36B,H36C), C363(H36D,H36E,H36F),
 C367(H36G,H36H,H36I), C371(H37A,H37B,H37C), C385(H38A,H38B,H38C), C391(H39A,
 H39B,H39C), C392(H39D,H39E,H39F), C416(H41D,H41E,H41F), C419(H41A,H41B,H41C),
 C420(H42A,H42B,H42C), C433(H43G,H43H,H43I), C437(H43A,H43B,H43C), C438(H43D,
 H43E,H43F), C447(H44A,H44B,H44C), C450(H45J,H45K,H45L), C452(H45A,H45B,H45C),
 C457(H45D,H45E,H45F), C458(H45G,H45H,H45I), C459(H45M,H45N,H45O), C461(H46G,
 H46H,H46I), C465(H46A,H46B,H46C), C468(H46D,H46E,H46F), C471(H47J,H47K,H47L),
 C475(H47D,H47E,H47F), C479(H47G,H47H,H47I), C480(H48A,H48B,H48C), C482(H48D,
 H48E,H48F), C484(H48G,H48H,H48I), C486(H48J,H48K,H48L), C491(H49G,H49H,H49I),
 C492(H49A,H49B,H49C), C493(H49J,H49K,H49L), C497(H49M,H49N,H49O), C498(H49D,
 H49E,H49F), C502(H50D,H50E,H50F), C510(H51A,H51B,H51C), C511(H51M,H51N,H51O),
 C513(H51D,H51E,H51F), C516(H51G,H51H,H51I), C517(H51J,H51K,H51L), C528(H52A,
 H52B,H52C), C530(H53A,H53B,H53C), C532(H53D,H53E,H53F), C534(H53G,H53H,H53I),
 C538(H53J,H53K,H53L), C539(H53M,H53N,H53O), C543(H54G,H54H,H54I), C544(H54A,
 H54B,H54C), C545(H54D,H54E,H54F), C546(H54J,H54K,H54L), C551(H55A,H55B,H55C),
 C553(H55D,H55E,H55F), C554(H55G,H55H,H55I), C556(H55J,H55K,H55L), C557(H55M,
 H55N,H55O), C558(H55P,H55Q,H55R), C560(H56A,H56B,H56C), C561(H56D,H56E,H56F),
 C563(H56G,H56H,H56I), C565(H56P,H56Q,H56R), C566(H56J,H56K,H56L), C567(H56M,
 H56N,H56O), C574(H57G,H57H,H57I), C575(H57J,H57K,H57L), C576(H57M,H57N,H57O),
 C578(H57D,H57E,H57F), C583(H58D,H58E,H58F), C587(H58J,H58K,H58L), C588(H58A,
 H58B,H58C), C590(H59A,H59B,H59C), C591(H59M,H59N,H59O), C595(H59D,H59E,H59F),
 C597(H59G,H59H,H59I), C608(H60A,H60B,H60C), C611(H61Z,HB,HC), C612(H61M,H61N,
 H61O), C613(H61P,H61Q,H61R), C614(H61A,H61B,H61C), C615(H61D,H61E,H61F),
 C617(H61S,H61T,H61U), C618(H61V,H61W,H61X), C619(H61J,H61K,H61L), C621(H62A,
 H62B,H62C), C622(H62D,H62E,H62F), C631(H63J,H63K,H63L), C632(H63V,H63W,H63X),
 C634(H63M,H63N,H63O), C636(H63S,H63T,H63U), C637(H63P,H63Q,H63R), C638(H63D,
 H63E,H63F), C639(H63G,H63H,H63I), C640(H64G,H64H,H64I), C641(H64J,H64K,H64L),
 C642(H64S,H64T,H64U), C643(H64M,H64N,H64O), C645(H64A,H64B,H64C), C648(H64P,
 H64Q,H64R), C649(H64D,H64E,H64F), C651(H65A,H65B,H65C), C655(H65M,H65N,H65O),
 C658(H65D,H65E,H65F), C659(H65S,H65T,H65U), C660(H66A,H66B,H66C), C661(H66G,
 H66H,H66I), C664(H66J,H66K,H66L), C666(H66P,H66Q,H66R), C670(H67A,H67B,H67C),
 C672(H67P,H67Q,H67R), C673(H67S,H67T,H67U), C674(H67V,H67W,H67X), C676(H67G,
 H67H,H67I), C677(H67Y,HD,HE), C678(H67J,H67K,H67L), C679(H67M,H67N,H67O),
 C680(H68A,H68B,H68C), C681(H68D,H68E,H68F), C682(H68G,H68H,H68I), C683(H68J,
 H68K,H68L), C684(H68M,H68N,H68O), C685(H68S,H68T,H68U), C686(H68P,H68Q,H68R),
 C687(H68V,H68W,H68X), C688(H68Y,HF,HG), C689(H68Z,HH,HI), C691(H69A,H69B,H69C),
  C692(H69D,H69E,H69F), C693(H69G,H69H,H69I), C694(H69J,H69K,H69L), C695(H69M,
 H69N,H69O), C696(H69P,H69Q,H69R), C699(H69Y,HJ,HK), C700(H70A,H70B,H70C),
 C701(H70D,H70E,H70F), C702(H70G,H70H,H70I), C703(H70J,H70K,H70L), C705(H70M,
 H70N,H70O), C706(H70S,H70T,H70U), C708(H70V,H70W,H70X), C709(H70Y,HL,HM),
 C710(H71A,H71B,H71C), C711(H71D,H71E,H71F), C713(H71G,H71H,H71I), C714(H71P,
 H71Q,H71R), C715(H71J,H71K,H71L), C716(H71S,H71T,H71U), C717(H71V,H71W,H71X),
 C718(H71M,H71N,H71O), C723(H72P,H72Q,H72R), C729(H72M,H72N,H72O), C730(H73P,
 H73Q,H73R), C731(H73S,H73T,H73U), C734(H73Y,HN,HO), C735(H73D,H73E,H73F),
 C736(H73Z,HP,HQ), C741(H74J,H74K,H74L), C742(H74M,H74N,H74O), C743(H74P,H74Q,
 H74R), C744(H74S,H74T,H74U), C746(H74Y,HR,HS), C747(H74Z,HT,HU), C749(H74D,
 H74E,H74F), C750(H75A,H75B,H75C), C751(H75D,H75E,H75F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20