#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:01:25 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300823 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/84/7718497.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7718497
loop_
_publ_author_name
'Jin, Chao-Yi'
'Zhang, Qiuxue'
'Tang, Jinkui'
'Cheng, Peng'
'Li, Licun'
_publ_section_title
;
 Unusual zig-zag-shaped Ln-radical coordination networks derived from a
 nitronyl nitroxide with two imidazole groups:
 single-crystal-to-single-crystal transformations and magnetic properties.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7718
_journal_page_last               7725
_journal_paper_doi               10.1039/d4dt03488k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'C332 H204 Dy12 F216 N48 O88, 7[C6H14], 6.5[C6H14]'
_chemical_formula_sum            'C413 H393 Dy12 F216 N48 O88'
_chemical_formula_weight         13490.73
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2025-01-17
_audit_creation_method
;Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-27 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.3810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.9955(4)
_cell_length_b                   22.7380(3)
_cell_length_c                   40.5407(5)
_cell_measurement_reflns_used    70825
_cell_measurement_temperature    113
_cell_measurement_theta_max      33.1520
_cell_measurement_theta_min      1.6930
_cell_volume                     25692.9(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      113
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  60.00   0.50   11.00    --  -30.00   0.00 180.00  360
  2  ω   -120.00  60.00   0.50   11.00    --  -30.00   0.00  90.00  360
  3  ω   -120.00   6.00   0.50   11.00    --  -30.00 -70.00 180.00  252
  4  ω    -66.00  60.00   0.50   11.00    --  -30.00  70.00  90.00  252
  5  ω    -66.00  60.00   0.50   11.00    --  -30.00  70.00 180.00  252
  6  ω    -66.00  48.00   0.50   11.00    --  -30.00  70.00   0.00  228
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0133727000
_diffrn_orient_matrix_UB_12      -0.0177988000
_diffrn_orient_matrix_UB_13      -0.0101638000
_diffrn_orient_matrix_UB_21      -0.0158665000
_diffrn_orient_matrix_UB_22      -0.0238058000
_diffrn_orient_matrix_UB_23      0.0019685000
_diffrn_orient_matrix_UB_31      -0.0147240000
_diffrn_orient_matrix_UB_32      0.0094743000
_diffrn_orient_matrix_UB_33      -0.0142026000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            235355
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        20.816
_diffrn_reflns_theta_max         20.816
_diffrn_reflns_theta_min         1.489
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.874
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pinkish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       block
_exptl_crystal_F_000             13294
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.526
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.383(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7853
_refine_ls_number_reflns         53660
_refine_ls_number_restraints     9502
_refine_ls_restrained_S_all      4.781
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1146P)²+95.1383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2021
_refine_ls_wR_factor_ref         0.2289
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                39168
_reflns_number_total             53660
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03488k2.cif
_cod_data_source_block           Dy
_cod_depositor_comments
'Adding full bibliography for 7718494--7718497.cif.'
_cod_database_code               7718497
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.835
_shelx_estimated_absorpt_t_min   0.706
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.617(16)
 0.383(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 H12A-H14B
 2.01 with sigma of 0.01
 C315-C155 = C385-C333 = C334-C336 = C288-C335 = C288-C252 = C322-C194 = C327-
 C330 = C331-C329 = C325-C294 = C10-C78 = C73-C181 = C3-C35 = C289-C166 = C173-
 C152 = C313-C312 = C377-C312 = C271-C146 = C372-C146 = C305-C266 = C305-C348 =
 C248-C115 = C150-C144 = C55-C147 = C253-C164 = C374-C187 = C187-C161 = C382-
 C190 = C309-C237 = C381-C160 = C193-C127 = C58-C154 = C60-C36 = C205-C195 =
 C349-C262 = C262-C258 = C186-C138 = C350-C186 = C59-C40 = C379-C40 = C378-C117
 = C117-C12 = C353-C170 = C290-C170 = C65-C64 = C355-C215 = C311-C215 = C198-
 C153 = C380-C198 = C268-C139 = C81-C376 = C81-C278 = C298-C352 = C298-C269 =
 C351-C293 = C111-C203 = C276-C125 = C342-C340 = C310-C301 = C338-C339 = C297-
 C210
 1.5 with sigma of 0.01
 F105-C111 = F18-C111 = F15-C111 = F81-C125 = F73-C125 = F84-C125 = F97-C351 =
 F39-C351 = F129-C351 = F142-C269 = F268-C352 = F153-C269 = F269-C352 = F144-
 C269 = F267-C352 = F177-C210 = F237-C338 = F88-C210 = F234-C338 = F126-C210 =
 F236-C338 = F215-C310 = F201-C310 = F124-C310 = F235-C342 = F239-C342 = F238-
 C342
 1.39 with sigma of 0.01
 C293-C292 = C298-C292 = C341-C340 = C306-C301 = C306-C297 = C341-C339 = C276-
 C148 = C203-C148 = C329-C328 = C294-C264 = C327-C328 = C264-C194 = C315-C314 =
 C314-C385 = C288-C337 = C337-C336 = C61-C181 = C10-C61 = C7-C3 = C7-C166 =
 C312-C223 = C223-C173 = C295-C198 = C295-C215 = C86-C139 = C86-C81 = C65-C159 =
  C170-C159 = C205-C167 = C60-C167 = C282-C186 = C282-C262 = C40-C221 = C221-
 C117 = C55-C15 = C164-C15 = C144-C124 = C248-C124 = C238-C146 = C305-C238 =
 C154-C142 = C142-C127 = C160-C141 = C237-C141 = C220-C190 = C220-C187
 1.41 with sigma of 0.01
 F190-C252 = F171-C252 = F189-C252 = F233-C335 = F231-C335 = F232-C335 = F176-
 C325 = F202-C325 = F220-C331 = F133-C325 = F218-C331 = F219-C331 = F118-C322 =
 F217-C330 = F216-C330 = F116-C322 = F221-C330 = F213-C322 = F227-C333 = F210-
 C324 = F224-C333 = F225-C333 = F214-C324 = F209-C324 = F229-C334 = F58-C334 =
 F228-C334 = F51-C334 = F230-C334 = F148-C334 = F226-C332 = F212-C155 = F222-
 C332 = F163-C155 = F168-C155 = F223-C332
 1.39 with sigma of 0.01
 F249-F251
 2.2 with sigma of 0.02
 F243-C346 = F179-C254 = F242-C346 = F178-C254 = F244-C346 = F192-C254 = F240-
 C347 = F245-C347 = F241-C347 = F162-C326 = F193-C326 = F166-C326 = F122-C260 =
 F158-C260 = F288-C361 = F289-C361 = F290-C361 = F143-C260 = F145-C156 = F286-
 C360 = F68-C156 = F287-C360 = F160-C156 = F285-C360 = F164-C261 = F281-C356 =
 F279-C356 = F187-C261 = F137-C261 = F280-C356 = F283-C359 = F204-C321 = F284-
 C359 = F198-C321 = F282-C359 = F188-C321
 1.39 with sigma of 0.01
 F94-C240 = F181-C240 = F136-C240 = F98-C239 = F355-C384 = F139-C239 = F354-
 C384 = F43-C239 = F353-C384 = F291-C362 = F151-C216 = F49-C216 = F292-C362 =
 F56-C216 = F293-C362 = F41-C208 = F72-C208 = F71-C208 = F1-C1A = F110-C1A =
 F31-C1A = F352-C383 = F350-C383 = F121-C219 = F351-C383 = F170-C219 = F102-C219
 1.39 with sigma of 0.01
 F109-C364 = F130-C151 = F299-C151 = F298-C364 = F157-C364 = F297-C151 = F50-
 C79 = F296-C363 = F85-C79 = F294-C363 = F295-C363 = F87-C79 = F8-C42 = F10-C42
 = F206-C42 = F55-C113 = F12-C113 = F23-C113 = F301-C365 = F205-C323 = F194-
 C323 = F300-C365 = F302-C365 = F114-C323 = F96-C183 = F305-C366 = F303-C366 =
 F59-C183 = F304-C366 = F90-C183
 1.39 with sigma of 0.01
 F275-C354 = F64-C244 = F274-C354 = F26-C244 = F152-C244 = F273-C354 = F38-
 C140 = F24-C140 = F5-C140 = F83-C74 = F103-C74 = F119-C74 = F1-C16 = F9-C16 =
 F33-C16 = F11-C1 = F6-C1 = F3-C1 = F63-C171 = F13-C171 = F17-C171
 1.39 with sigma of 0.01
 F186-C197 = F308-C370 = F306-C370 = F147-C197 = F311-C370 = F131-C197 = F47-
 C57 = F19-C57 = F21-C57 = F28-C103 = F2-C103 = F14-C103 = F310-C369 = F146-
 C191 = F150-C191 = F307-C369 = F309-C369 = F169-C191 = F182-C317 = F319-C373 =
 F175-C317 = F317-C373 = F318-C373 = F95-C317 = F315-C85 = F92-C85 = F314-C85 =
 F195-C85 = F316-C85 = F52-C85
 1.39 with sigma of 0.01
 F101-C64 = F20-C64 = F93-C64 = F277-C355 = F208-C311 = F276-C355 = F278-C355 =
  F207-C311 = F211-C311 = F89-C153 = F340-C380 = F120-C153 = F338-C380 = F30-
 C153 = F339-C380 = F328-C376 = F184-C278 = F326-C376 = F165-C278 = F327-C376 =
 F180-C278 = F123-C290 = F272-C353 = F183-C290 = F271-C353 = F104-C290 = F270-
 C353 = F323-C375 = F61-C268 = F172-C268 = F324-C375 = F82-C268 = F325-C375
 1.39 with sigma of 0.01
 F125-C138 = F259-C350 = F174-C138 = F260-C350 = F258-C350 = F155-C138 = F256-
 C349 = F191-C258 = F255-C349 = F128-C258 = F156-C258 = F257-C349 = F40-C12 =
 F332-C378 = F334-C378 = F53-C12 = F333-C378 = F141-C12 = F335-C379 = F62-C59 =
 F80-C59 = F336-C379 = F203-C59 = F337-C379 = F262-C36 = F67-C36 = F263-C36 =
 F86-C36 = F261-C36 = F77-C36
 1.39 with sigma of 0.01
 F135-C58 = F75-C58 = F7-C58 = F70-C193 = F16-C193 = F57-C193 = F107-C299 =
 F345-C381 = F140-C299 = F346-C381 = F197-C299 = F344-C381 = F199-C309 = F341-
 C309 = F106-C309 = F343-C309 = F161-C309 = F342-C309 = F200-C161 = F322-C374 =
 F320-C161 = F99-C374 = F159-C161 = F321-C374 = F349-C382 = F173-C286 = F347-
 C382 = F167-C286 = F348-C382 = F112-C286
 1.39 with sigma of 0.01
 F69-C150 = F251-C150 = F37-C150 = F250-C150 = F65-C150 = F249-C150 = F74-C115
 = F248-C115 = F115-C115 = F246-C115 = F100-C115 = F247-C115 = F254-C348 = F252-
 C348 = F149-C266 = F196-C266 = F253-C348 = F108-C266 = F35-C253 = F32-C253 =
 F34-C253 = F44-C147 = F48-C147 = F46-C147 = F127-C271 = F312-C372 = F138-C271 =
  F313-C372 = F113-C372 = F113-C271
 1.39 with sigma of 0.01
 F25-C35 = F54-C35 = F22-C35 = F79-C152 = F36-C152 = F66-C152 = F91-C289 = F78-
 C289 = F76-C289 = F42-C78 = F29-C78 = F4-C78 = F27-C73 = F45-C73 = F60-C73 =
 F330-C377 = F117-C313 = F329-C377 = F154-C313 = F111-C313 = F331-C377
 1.39 with sigma of 0.01
 O87-C385 = O75-C315
 1.26 with sigma of 0.001
 C169-C119 = C63-C169 = C371-C368 = C255-C184 = C172-C184 = C367-C368 = C316-
 C128 = C157-C128 = C217-C206 = C107-C206 = C13-C14 = C13-C41 = C72-C168 = C43-
 C168 = C307-C116 = C8-C116 = C281-C200 = C200-C121 = C9-C2 = C9-C53 = C11-C56 =
  C56-C249 = C285-C263 = C285-C265 = C280-C158 = C158-C114 = C102-C256 = C256-
 C149 = C358-C357 = C300-C274 = C277-C357 = C277-C274 = C345-C344 = C251-C196 =
 C343-C344 = C196-C188
 1.41 with sigma of 0.01
 C57-C119 = C103-C63 = C371-C369 = C255-C191 = C367-C370 = C172-C197 = C317-
 C316 = C373-C316 = C85-C157 = C217-C183 = C366-C217 = C107-C365 = C107-C323 =
 C42-C14 = C41-C113 = C364-C43 = C43-C151 = C363-C72 = C79-C72 = C307-C171 = C8-
 C1 = C74-C2 = C53-C16 = C140-C121 = C354-C281 = C281-C244 = C249-C208 = C11-
 C1A = C383-C263 = C263-C219 = C265-C216 = C362-C265 = C359-C358 = C321-C300 =
 C356-C277 = C277-C261 = C343-C346 = C254-C188 = C347-C345 = C326-C251 = C361-
 C149 = C260-C149 = C102-C360 = C102-C156 = C280-C240 = C384-C114 = C239-C114
 1.5 with sigma of 0.01
 C252-F171 \\sim C252-F189 \\sim C252-F190
 with sigma of 0.02
 C301-C310 \\sim C340-C342
 with sigma of 0.02
 C335-F231 \\sim C335-F232 \\sim C335-F233
 with sigma of 0.02
 F88-C210 \\sim F234-C338
 with sigma of 0.02
 C342-F235 \\sim C342-F238
 with sigma of 0.02
 F126-C210 \\sim F236-C338
 with sigma of 0.02
 C301-C306 \\sim C340-C341
 with sigma of 0.02
 C297-C306 \\sim C339-C341
 with sigma of 0.02
 F130-C151 \\sim F298-C364
 with sigma of 0.04
 F124-C310 \\sim F235-C342
 with sigma of 0.02
 C161-C187 \\sim C374-C187
 with sigma of 0.02
 C297-C301 \\sim C339-C340
 with sigma of 0.04
 C210-C297 \\sim C338-C339
 with sigma of 0.02
 F201-C310 \\sim F238-C342
 with sigma of 0.02
 C43-C151 \\sim C43-C364
 with sigma of 0.02
 F124-C301 \\sim F235-C340
 with sigma of 0.04
 C210-F177 \\sim C338-F237
 with sigma of 0.02
 F88-C297 \\sim F234-C339
 with sigma of 0.04
 C310-F215 \\sim C342-F239
 with sigma of 0.02
 C210-C306 \\sim C338-C341
 with sigma of 0.04
 F126-C297 \\sim F236-C339
 with sigma of 0.04
 C43-F130 \\sim C43-F298
 with sigma of 0.04
 F201-C301 \\sim F238-C340
 with sigma of 0.04
 C306-C310 \\sim C341-C342
 with sigma of 0.04
 C338-F236 \\sim C338-F237
 with sigma of 0.02
 C301-F215 \\sim C340-F239
 with sigma of 0.04
 C210-F177 \\sim C210-F126
 with sigma of 0.02
 F99-C161 \\sim F320-C374
 with sigma of 0.04
 F177-C297 \\sim F237-C339
 with sigma of 0.04
 F201-C301 \\sim C301-F124 \\sim C301-F215
 with sigma of 0.04
 F109-C151 \\sim F297-C364
 with sigma of 0.02
 F235-C340 \\sim F238-C340 \\sim C340-F239
 with sigma of 0.04
 F177-C297 \\sim C297-F126
 with sigma of 0.04
 F236-C339 \\sim F237-C339
 with sigma of 0.04
 F109-F130 \\sim F297-F298
 with sigma of 0.04
 C310-F201 \\sim C310-F124 \\sim C310-F215
 with sigma of 0.02
 F116-C322 \\sim F216-C330
 with sigma of 0.02
 F130-F157 \\sim F298-F299
 with sigma of 0.04
 C151-F157 \\sim C364-F299
 with sigma of 0.04
 F118-C322 \\sim F217-C330
 with sigma of 0.02
 F133-C325 \\sim F218-C331
 with sigma of 0.02
 C194-C264 \\sim C327-C328
 with sigma of 0.02
 C194-C322 \\sim C327-C330
 with sigma of 0.02
 F176-C325 \\sim F219-C331
 with sigma of 0.02
 C264-C294 \\sim C328-C329
 with sigma of 0.02
 C294-C325 \\sim C329-C331
 with sigma of 0.02
 F202-C325 \\sim F220-C331
 with sigma of 0.02
 C322-F213 \\sim C330-F221
 with sigma of 0.02
 F116-F118 \\sim F216-F217
 with sigma of 0.04
 F116-C194 \\sim F216-C327
 with sigma of 0.04
 F116-F213 \\sim F216-F221
 with sigma of 0.04
 F118-C194 \\sim F217-C327
 with sigma of 0.04
 F118-F213 \\sim F217-F221
 with sigma of 0.04
 F133-F176 \\sim F218-F219
 with sigma of 0.04
 F133-C294 \\sim F218-C329
 with sigma of 0.04
 F133-F202 \\sim F218-F220
 with sigma of 0.04
 C194-C294 \\sim C327-C329
 with sigma of 0.04
 C194-F213 \\sim C327-F221
 with sigma of 0.04
 F176-C294 \\sim F219-C329
 with sigma of 0.04
 F176-F202 \\sim F219-F220
 with sigma of 0.04
 C264-C322 \\sim C328-C330
 with sigma of 0.04
 C264-C325 \\sim C328-C331
 with sigma of 0.04
 C294-F202 \\sim C329-F220
 with sigma of 0.04
 C155-F163 \\sim C332-F222
 with sigma of 0.02
 C155-F168 \\sim C332-F223
 with sigma of 0.02
 C155-F212 \\sim C332-F226
 with sigma of 0.02
 F209-C324 \\sim F224-C333
 with sigma of 0.02
 F210-C324 \\sim F225-C333
 with sigma of 0.02
 C324-F214 \\sim C333-F227
 with sigma of 0.02
 F163-F168 \\sim F222-F223
 with sigma of 0.04
 F163-F212 \\sim F222-F226
 with sigma of 0.04
 F168-F212 \\sim F223-F226
 with sigma of 0.04
 F209-F210 \\sim F224-F225
 with sigma of 0.04
 F209-F214 \\sim F224-F227
 with sigma of 0.04
 F210-F214 \\sim F225-F227
 with sigma of 0.04
 F51-F58 \\sim F228-F229
 with sigma of 0.04
 F51-F148 \\sim F228-F230
 with sigma of 0.04
 F58-F148 \\sim F229-F230
 with sigma of 0.04
 F171-F189 \\sim F231-F232
 with sigma of 0.04
 F171-F190 \\sim F231-F233
 with sigma of 0.04
 F189-F190 \\sim F232-F233
 with sigma of 0.04
 F88-F126 \\sim F234-F236
 with sigma of 0.04
 F88-F177 \\sim F234-F237
 with sigma of 0.04
 F124-F201 \\sim F235-F238
 with sigma of 0.04
 F124-F215 \\sim F235-F239
 with sigma of 0.04
 F126-F177 \\sim F236-F237
 with sigma of 0.04
 F201-F215 \\sim F238-F239
 with sigma of 0.04
 C188-C196 \\sim C343-C344
 with sigma of 0.02
 C188-C254 \\sim C343-C346
 with sigma of 0.02
 C196-C251 \\sim C344-C345
 with sigma of 0.02
 F162-C326 \\sim F240-C347
 with sigma of 0.02
 F166-C326 \\sim F241-C347
 with sigma of 0.02
 F178-C254 \\sim F242-C346
 with sigma of 0.02
 C251-C326 \\sim C345-C347
 with sigma of 0.02
 C254-F179 \\sim C346-F243
 with sigma of 0.02
 C254-F192 \\sim C346-F244
 with sigma of 0.02
 F193-C326 \\sim F245-C347
 with sigma of 0.02
 C188-F178 \\sim C343-F242
 with sigma of 0.04
 C188-C251 \\sim C343-C345
 with sigma of 0.04
 C188-F179 \\sim C343-F243
 with sigma of 0.04
 C188-F192 \\sim C343-F244
 with sigma of 0.04
 C196-C254 \\sim C344-C346
 with sigma of 0.04
 C196-C326 \\sim C344-C347
 with sigma of 0.04
 F162-F166 \\sim F240-F241
 with sigma of 0.04
 F162-C251 \\sim F240-C345
 with sigma of 0.04
 F162-F193 \\sim F240-F245
 with sigma of 0.04
 F166-C251 \\sim F241-C345
 with sigma of 0.04
 F166-F193 \\sim F241-F245
 with sigma of 0.04
 F178-F179 \\sim F242-F243
 with sigma of 0.04
 F178-F192 \\sim F242-F244
 with sigma of 0.04
 C251-F193 \\sim C345-F245
 with sigma of 0.04
 F179-F192 \\sim F243-F244
 with sigma of 0.04
 F231-F232 \\sim F231-F233 \\sim F232-F233
 with sigma of 0.04
 F171-F189 \\sim F171-F190 \\sim F189-F190
 with sigma of 0.04
 F74-C115 \\sim F248-C115
 with sigma of 0.02
 F100-C115 \\sim F247-C115
 with sigma of 0.02
 C115-F115 \\sim C115-F246
 with sigma of 0.02
 F37-C150 \\sim F250-C150
 with sigma of 0.02
 F65-C150 \\sim F249-C150
 with sigma of 0.02
 F69-C150 \\sim F251-C150
 with sigma of 0.02
 F149-C266 \\sim F253-C348
 with sigma of 0.02
 C266-C305 \\sim C348-C305
 with sigma of 0.02
 F108-F149 \\sim F252-F253
 with sigma of 0.04
 F108-C266 \\sim F252-C348
 with sigma of 0.04
 F108-F196 \\sim F252-F254
 with sigma of 0.04
 F108-C305 \\sim F252-C305
 with sigma of 0.04
 F149-F196 \\sim F253-F254
 with sigma of 0.04
 F149-C305 \\sim F253-C305
 with sigma of 0.04
 C266-F196 \\sim C348-F254
 with sigma of 0.04
 F196-C305 \\sim F254-C305
 with sigma of 0.04
 F128-C258 \\sim F256-C349
 with sigma of 0.02
 F156-C258 \\sim F255-C349
 with sigma of 0.02
 C258-C262 \\sim C349-C262
 with sigma of 0.02
 C258-F191 \\sim C349-F257
 with sigma of 0.02
 F128-F156 \\sim F256-F255
 with sigma of 0.04
 F128-C262 \\sim F256-C262
 with sigma of 0.04
 F128-F191 \\sim F256-F257
 with sigma of 0.04
 F156-C262 \\sim F255-C262
 with sigma of 0.04
 F156-F191 \\sim F255-F257
 with sigma of 0.04
 C262-F191 \\sim C262-F257
 with sigma of 0.04
 F125-C138 \\sim F260-C350
 with sigma of 0.02
 C138-C186 \\sim C350-C186
 with sigma of 0.02
 C138-F155 \\sim C350-F259
 with sigma of 0.02
 C138-F174 \\sim C350-F258
 with sigma of 0.02
 F125-C186 \\sim F260-C186
 with sigma of 0.04
 F125-F155 \\sim F260-F259
 with sigma of 0.04
 F125-F174 \\sim F260-F258
 with sigma of 0.04
 C186-F155 \\sim C186-F259
 with sigma of 0.04
 C186-F174 \\sim C186-F258
 with sigma of 0.04
 F155-F174 \\sim F259-F258
 with sigma of 0.04
 F67-C36 \\sim F263-C36
 with sigma of 0.02
 C36-F77 \\sim C36-F262
 with sigma of 0.02
 C36-F86 \\sim C36-F261
 with sigma of 0.02
 F132-C195 \\sim F266-C195
 with sigma of 0.02
 F134-C195 \\sim F264-C195
 with sigma of 0.02
 C195-F185 \\sim C195-F265
 with sigma of 0.02
 F39-C351 \\sim F129-C351 \\sim F97-C351
 with sigma of 0.02
 F142-C269 \\sim F268-C352
 with sigma of 0.02
 F144-C269 \\sim F267-C352
 with sigma of 0.02
 F153-C269 \\sim F269-C352
 with sigma of 0.02
 C269-C298 \\sim C352-C298
 with sigma of 0.02
 F142-F144 \\sim F268-F267
 with sigma of 0.04
 F142-F153 \\sim F268-F269
 with sigma of 0.04
 F142-C298 \\sim F268-C298
 with sigma of 0.04
 F144-F153 \\sim F267-F269
 with sigma of 0.04
 F144-C298 \\sim F267-C298
 with sigma of 0.04
 F153-C298 \\sim F269-C298
 with sigma of 0.04
 F104-C290 \\sim F272-C353
 with sigma of 0.02
 F123-C290 \\sim F271-C353
 with sigma of 0.02
 C170-C290 \\sim C170-C353
 with sigma of 0.02
 F183-C290 \\sim F270-C353
 with sigma of 0.02
 F104-F123 \\sim F272-F271
 with sigma of 0.04
 F104-C170 \\sim F272-C170
 with sigma of 0.04
 F104-F183 \\sim F272-F270
 with sigma of 0.04
 F123-C170 \\sim F271-C170
 with sigma of 0.04
 F123-F183 \\sim F271-F270
 with sigma of 0.04
 C170-F183 \\sim C170-F270
 with sigma of 0.04
 F26-C244 \\sim F274-C354
 with sigma of 0.02
 F64-C244 \\sim F275-C354
 with sigma of 0.02
 F152-C244 \\sim F273-C354
 with sigma of 0.02
 C244-C281 \\sim C354-C281
 with sigma of 0.02
 F26-F64 \\sim F274-F275
 with sigma of 0.04
 F26-F152 \\sim F274-F273
 with sigma of 0.04
 F26-C281 \\sim F274-C281
 with sigma of 0.04
 F64-F152 \\sim F275-F273
 with sigma of 0.04
 F64-C281 \\sim F275-C281
 with sigma of 0.04
 F152-C281 \\sim F273-C281
 with sigma of 0.04
 C215-C311 \\sim C215-C355
 with sigma of 0.02
 F207-C311 \\sim F278-C355
 with sigma of 0.02
 C311-F208 \\sim C355-F276
 with sigma of 0.02
 C311-F211 \\sim C355-F277
 with sigma of 0.02
 C215-F207 \\sim C215-F278
 with sigma of 0.04
 C215-F208 \\sim C215-F276
 with sigma of 0.04
 C215-F211 \\sim C215-F277
 with sigma of 0.04
 F207-F208 \\sim F278-F276
 with sigma of 0.04
 F207-F211 \\sim F278-F277
 with sigma of 0.04
 F208-F211 \\sim F276-F277
 with sigma of 0.04
 F137-C261 \\sim F279-C356
 with sigma of 0.02
 F164-C261 \\sim F280-C356
 with sigma of 0.02
 C261-F187 \\sim C356-F281
 with sigma of 0.02
 C261-C277 \\sim C356-C277
 with sigma of 0.02
 F188-C321 \\sim F282-C359
 with sigma of 0.02
 C274-C277 \\sim C357-C277
 with sigma of 0.02
 C274-C300 \\sim C357-C358
 with sigma of 0.02
 F198-C321 \\sim F283-C359
 with sigma of 0.02
 C300-C321 \\sim C358-C359
 with sigma of 0.02
 F204-C321 \\sim F284-C359
 with sigma of 0.02
 F137-F164 \\sim F279-F280
 with sigma of 0.04
 F137-F187 \\sim F279-F281
 with sigma of 0.04
 F137-C277 \\sim F279-C277
 with sigma of 0.04
 F164-F187 \\sim F280-F281
 with sigma of 0.04
 F164-C277 \\sim F280-C277
 with sigma of 0.04
 F187-C277 \\sim F281-C277
 with sigma of 0.04
 F188-F198 \\sim F282-F283
 with sigma of 0.04
 F188-C300 \\sim F282-C358
 with sigma of 0.04
 F188-F204 \\sim F282-F284
 with sigma of 0.04
 C274-C321 \\sim C357-C359
 with sigma of 0.04
 C277-C300 \\sim C277-C358
 with sigma of 0.04
 F198-C300 \\sim F283-C358
 with sigma of 0.04
 F198-F204 \\sim F283-F284
 with sigma of 0.04
 C300-F204 \\sim C358-F284
 with sigma of 0.04
 F68-C156 \\sim F287-C360
 with sigma of 0.02
 C102-C156 \\sim C102-C360
 with sigma of 0.02
 C156-F145 \\sim C360-F286
 with sigma of 0.02
 C156-F160 \\sim C360-F285
 with sigma of 0.02
 F68-C102 \\sim F287-C102
 with sigma of 0.04
 F68-F145 \\sim F287-F286
 with sigma of 0.04
 F68-F160 \\sim F287-F285
 with sigma of 0.04
 C102-F145 \\sim C102-F286
 with sigma of 0.04
 C102-F160 \\sim C102-F285
 with sigma of 0.04
 F145-F160 \\sim F286-F285
 with sigma of 0.04
 F122-C260 \\sim F288-C361
 with sigma of 0.02
 C149-C260 \\sim C149-C361
 with sigma of 0.02
 F143-C260 \\sim F290-C361
 with sigma of 0.02
 F158-C260 \\sim F289-C361
 with sigma of 0.02
 F122-C149 \\sim F288-C149
 with sigma of 0.04
 F122-F143 \\sim F288-F290
 with sigma of 0.04
 F122-F158 \\sim F288-F289
 with sigma of 0.04
 C149-F143 \\sim C149-F290
 with sigma of 0.04
 C149-F158 \\sim C149-F289
 with sigma of 0.04
 F143-F158 \\sim F290-F289
 with sigma of 0.04
 F49-C216 \\sim F291-C362
 with sigma of 0.02
 F56-C216 \\sim F292-C362
 with sigma of 0.02
 F151-C216 \\sim F293-C362
 with sigma of 0.02
 C216-C265 \\sim C362-C265
 with sigma of 0.02
 F49-F56 \\sim F291-F292
 with sigma of 0.04
 F49-F151 \\sim F291-F293
 with sigma of 0.04
 F49-C265 \\sim F291-C265
 with sigma of 0.04
 F56-F151 \\sim F292-F293
 with sigma of 0.04
 F56-C265 \\sim F292-C265
 with sigma of 0.04
 F151-C265 \\sim F293-C265
 with sigma of 0.04
 F50-C79 \\sim F295-C363
 with sigma of 0.02
 F85-C79 \\sim F294-C363
 with sigma of 0.02
 F87-C79 \\sim F296-C363
 with sigma of 0.02
 C72-C79 \\sim C72-C363
 with sigma of 0.02
 F50-F85 \\sim F295-F294
 with sigma of 0.04
 F50-F87 \\sim F295-F296
 with sigma of 0.04
 F50-C72 \\sim F295-C72
 with sigma of 0.04
 F85-F87 \\sim F294-F296
 with sigma of 0.04
 F85-C72 \\sim F294-C72
 with sigma of 0.04
 F87-C72 \\sim F296-C72
 with sigma of 0.04
 C43-F109 \\sim C43-F297
 with sigma of 0.04
 C43-F157 \\sim C43-F299
 with sigma of 0.04
 F109-F157 \\sim F297-F299
 with sigma of 0.04
 C107-C323 \\sim C107-C365
 with sigma of 0.02
 F114-C323 \\sim F300-C365
 with sigma of 0.02
 F194-C323 \\sim F301-C365
 with sigma of 0.02
 F205-C323 \\sim F302-C365
 with sigma of 0.02
 C107-F114 \\sim C107-F300
 with sigma of 0.04
 C107-F194 \\sim C107-F301
 with sigma of 0.04
 C107-F205 \\sim C107-F302
 with sigma of 0.04
 F114-F194 \\sim F300-F301
 with sigma of 0.04
 F114-F205 \\sim F300-F302
 with sigma of 0.04
 F194-F205 \\sim F301-F302
 with sigma of 0.04
 F59-C183 \\sim F305-C366
 with sigma of 0.02
 F90-C183 \\sim F303-C366
 with sigma of 0.02
 F96-C183 \\sim F304-C366
 with sigma of 0.02
 C183-C217 \\sim C366-C217
 with sigma of 0.02
 F59-F90 \\sim F305-F303
 with sigma of 0.04
 F59-F96 \\sim F305-F304
 with sigma of 0.04
 F59-C217 \\sim F305-C217
 with sigma of 0.04
 F90-F96 \\sim F303-F304
 with sigma of 0.04
 F90-C217 \\sim F303-C217
 with sigma of 0.04
 F96-C217 \\sim F304-C217
 with sigma of 0.04
 F131-C197 \\sim F306-C370
 with sigma of 0.02
 F146-C191 \\sim F307-C369
 with sigma of 0.02
 F147-C197 \\sim F308-C370
 with sigma of 0.02
 C172-C184 \\sim C367-C368
 with sigma of 0.02
 C172-C197 \\sim C367-C370
 with sigma of 0.02
 F150-C191 \\sim F309-C369
 with sigma of 0.02
 C184-C255 \\sim C368-C371
 with sigma of 0.02
 C191-F169 \\sim C369-F310
 with sigma of 0.02
 C191-C255 \\sim C369-C371
 with sigma of 0.02
 C197-F186 \\sim C370-F311
 with sigma of 0.02
 F131-F147 \\sim F306-F308
 with sigma of 0.04
 F131-C172 \\sim F306-C367
 with sigma of 0.04
 F131-F186 \\sim F306-F311
 with sigma of 0.04
 F146-F150 \\sim F307-F309
 with sigma of 0.04
 F146-F169 \\sim F307-F310
 with sigma of 0.04
 F146-C255 \\sim F307-C371
 with sigma of 0.04
 F147-C172 \\sim F308-C367
 with sigma of 0.04
 F147-F186 \\sim F308-F311
 with sigma of 0.04
 C172-C255 \\sim C367-C371
 with sigma of 0.04
 C172-F186 \\sim C367-F311
 with sigma of 0.04
 F150-F169 \\sim F309-F310
 with sigma of 0.04
 F150-C255 \\sim F309-C371
 with sigma of 0.04
 C184-C191 \\sim C368-C369
 with sigma of 0.04
 C184-C197 \\sim C368-C370
 with sigma of 0.04
 F169-C255 \\sim F310-C371
 with sigma of 0.04
 F113-C271 \\sim F113-C372
 with sigma of 0.02
 F127-C271 \\sim F312-C372
 with sigma of 0.02
 F138-C271 \\sim F313-C372
 with sigma of 0.02
 C146-C271 \\sim C146-C372
 with sigma of 0.02
 F113-F127 \\sim F113-F312
 with sigma of 0.04
 F113-F138 \\sim F113-F313
 with sigma of 0.04
 F127-F138 \\sim F312-F313
 with sigma of 0.04
 F127-C146 \\sim F312-C146
 with sigma of 0.04
 F138-C146 \\sim F313-C146
 with sigma of 0.04
 F52-C85 \\sim F314-C85
 with sigma of 0.02
 F92-C85 \\sim F316-C85
 with sigma of 0.02
 C85-F195 \\sim C85-F315
 with sigma of 0.02
 F95-C317 \\sim F318-C373
 with sigma of 0.02
 F175-C317 \\sim F317-C373
 with sigma of 0.02
 F182-C317 \\sim F319-C373
 with sigma of 0.02
 C316-C317 \\sim C316-C373
 with sigma of 0.02
 F95-F175 \\sim F318-F317
 with sigma of 0.04
 F95-F182 \\sim F318-F319
 with sigma of 0.04
 F95-C316 \\sim F318-C316
 with sigma of 0.04
 F175-F182 \\sim F317-F319
 with sigma of 0.04
 F175-C316 \\sim F317-C316
 with sigma of 0.04
 F182-C316 \\sim F319-C316
 with sigma of 0.04
 F99-C187 \\sim F320-C187
 with sigma of 0.04
 F159-F200 \\sim F159-F320
 with sigma of 0.04
 F99-F321 \\sim F99-F322
 with sigma of 0.04
 C374-F99 \\sim C374-F322
 with sigma of 0.02
 F61-C268 \\sim F324-C375
 with sigma of 0.02
 F82-C268 \\sim F323-C375
 with sigma of 0.02
 C139-C268 \\sim C139-C375
 with sigma of 0.02
 F172-C268 \\sim F325-C375
 with sigma of 0.02
 F61-F82 \\sim F324-F323
 with sigma of 0.04
 F61-C139 \\sim F324-C139
 with sigma of 0.04
 F61-F172 \\sim F324-F325
 with sigma of 0.04
 F82-C139 \\sim F323-C139
 with sigma of 0.04
 F82-F172 \\sim F323-F325
 with sigma of 0.04
 C139-F172 \\sim C139-F325
 with sigma of 0.04
 C81-C278 \\sim C81-C376
 with sigma of 0.02
 F165-C278 \\sim F328-C376
 with sigma of 0.02
 F180-C278 \\sim F326-C376
 with sigma of 0.02
 F184-C278 \\sim F327-C376
 with sigma of 0.02
 C81-F165 \\sim C81-F328
 with sigma of 0.04
 C81-F180 \\sim C81-F326
 with sigma of 0.04
 C81-F184 \\sim C81-F327
 with sigma of 0.04
 F165-F180 \\sim F328-F326
 with sigma of 0.04
 F165-F184 \\sim F328-F327
 with sigma of 0.04
 F180-F184 \\sim F326-F327
 with sigma of 0.04
 F111-C313 \\sim F329-C377
 with sigma of 0.02
 F117-C313 \\sim F331-C377
 with sigma of 0.02
 F154-C313 \\sim F330-C377
 with sigma of 0.02
 C312-C313 \\sim C312-C377
 with sigma of 0.02
 F111-F117 \\sim F329-F331
 with sigma of 0.04
 F111-F154 \\sim F329-F330
 with sigma of 0.04
 F111-C312 \\sim F329-C312
 with sigma of 0.04
 F117-F154 \\sim F331-F330
 with sigma of 0.04
 F117-C312 \\sim F331-C312
 with sigma of 0.04
 F154-C312 \\sim F330-C312
 with sigma of 0.04
 C12-F40 \\sim C378-F333
 with sigma of 0.02
 C12-F53 \\sim C378-F332
 with sigma of 0.02
 C12-C117 \\sim C378-C117
 with sigma of 0.02
 C12-F141 \\sim C378-F334
 with sigma of 0.02
 F40-F53 \\sim F333-F332
 with sigma of 0.04
 F40-C117 \\sim F333-C117
 with sigma of 0.04
 F40-F141 \\sim F333-F334
 with sigma of 0.04
 F53-C117 \\sim F332-C117
 with sigma of 0.04
 F53-F141 \\sim F332-F334
 with sigma of 0.04
 C117-F141 \\sim C117-F334
 with sigma of 0.04
 F62-C59 \\sim F336-C379
 with sigma of 0.02
 C40-C59 \\sim C40-C379
 with sigma of 0.02
 F80-C59 \\sim F337-C379
 with sigma of 0.02
 C59-F203 \\sim C379-F335
 with sigma of 0.02
 F62-C40 \\sim F336-C40
 with sigma of 0.04
 F62-F80 \\sim F336-F337
 with sigma of 0.04
 F62-F203 \\sim F336-F335
 with sigma of 0.04
 C40-F80 \\sim C40-F337
 with sigma of 0.04
 C40-F203 \\sim C40-F335
 with sigma of 0.04
 F80-F203 \\sim F337-F335
 with sigma of 0.04
 F30-C153 \\sim F340-C380
 with sigma of 0.02
 F89-C153 \\sim F338-C380
 with sigma of 0.02
 F120-C153 \\sim F339-C380
 with sigma of 0.02
 C153-C198 \\sim C380-C198
 with sigma of 0.02
 F30-F89 \\sim F340-F338
 with sigma of 0.04
 F30-F120 \\sim F340-F339
 with sigma of 0.04
 F30-C198 \\sim F340-C198
 with sigma of 0.04
 F89-F120 \\sim F338-F339
 with sigma of 0.04
 F89-C198 \\sim F338-C198
 with sigma of 0.04
 F120-C198 \\sim F339-C198
 with sigma of 0.04
 F106-C309 \\sim F342-C309
 with sigma of 0.02
 F161-C309 \\sim F341-C309
 with sigma of 0.02
 F199-C309 \\sim F343-C309
 with sigma of 0.02
 F107-C299 \\sim F346-C381
 with sigma of 0.02
 F140-C299 \\sim F344-C381
 with sigma of 0.02
 C160-C299 \\sim C160-C381
 with sigma of 0.02
 F197-C299 \\sim F345-C381
 with sigma of 0.02
 F107-F140 \\sim F346-F344
 with sigma of 0.04
 F107-C160 \\sim F346-C160
 with sigma of 0.04
 F107-F197 \\sim F346-F345
 with sigma of 0.04
 F140-C160 \\sim F344-C160
 with sigma of 0.04
 F140-F197 \\sim F344-F345
 with sigma of 0.04
 C160-F197 \\sim C160-F345
 with sigma of 0.04
 F112-C286 \\sim F347-C382
 with sigma of 0.02
 C190-C286 \\sim C190-C382
 with sigma of 0.02
 F167-C286 \\sim F349-C382
 with sigma of 0.02
 F173-C286 \\sim F348-C382
 with sigma of 0.02
 F112-C190 \\sim F347-C190
 with sigma of 0.04
 F112-F167 \\sim F347-F349
 with sigma of 0.04
 F112-F173 \\sim F347-F348
 with sigma of 0.04
 C190-F167 \\sim C190-F349
 with sigma of 0.04
 C190-F173 \\sim C190-F348
 with sigma of 0.04
 F167-F173 \\sim F349-F348
 with sigma of 0.04
 F102-C219 \\sim F351-C383
 with sigma of 0.02
 F121-C219 \\sim F350-C383
 with sigma of 0.02
 F170-C219 \\sim F352-C383
 with sigma of 0.02
 C219-C263 \\sim C383-C263
 with sigma of 0.02
 F102-F121 \\sim F351-F350
 with sigma of 0.04
 F102-F170 \\sim F351-F352
 with sigma of 0.04
 F102-C263 \\sim F351-C263
 with sigma of 0.04
 F121-F170 \\sim F350-F352
 with sigma of 0.04
 F121-C263 \\sim F350-C263
 with sigma of 0.04
 F170-C263 \\sim F352-C263
 with sigma of 0.04
 F43-C239 \\sim F355-C384
 with sigma of 0.02
 F98-C239 \\sim F354-C384
 with sigma of 0.02
 C114-C239 \\sim C114-C384
 with sigma of 0.02
 F139-C239 \\sim F353-C384
 with sigma of 0.02
 F43-F98 \\sim F355-F354
 with sigma of 0.04
 F43-C114 \\sim F355-C114
 with sigma of 0.04
 F43-F139 \\sim F355-F353
 with sigma of 0.04
 F98-C114 \\sim F354-C114
 with sigma of 0.04
 F98-F139 \\sim F354-F353
 with sigma of 0.04
 C114-F139 \\sim C114-F353
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.8A
Uanis(F26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(F216)=Sof(F217)=Sof(F218)=Sof(C327)=Sof(F219)=Sof(C328)=Sof(H328)=
 Sof(C329)=Sof(F220)=Sof(C330)=Sof(F221)=Sof(C331)=1-FVAR(1)
 Sof(F116)=Sof(F118)=Sof(F133)=Sof(C194)=Sof(F176)=Sof(C264)=Sof(H264)=
 Sof(C294)=Sof(F202)=Sof(C322)=Sof(F213)=Sof(C325)=FVAR(1)
 Sof(C332)=Sof(F222)=Sof(F223)=Sof(F224)=Sof(F225)=Sof(C333)=Sof(F226)=
 Sof(F227)=1-FVAR(2)
 Sof(C155)=Sof(F163)=Sof(F168)=Sof(F209)=Sof(F210)=Sof(C324)=Sof(F212)=
 Sof(F214)=FVAR(2)
 Sof(F228)=Sof(F229)=Sof(F230)=Sof(F231)=Sof(C335)=Sof(F232)=Sof(F233)=1-FVAR(3)
 Sof(F51)=Sof(F58)=Sof(F148)=Sof(F171)=Sof(C252)=Sof(F189)=Sof(F190)=FVAR(3)
 Sof(F234)=Sof(F235)=Sof(F236)=Sof(C338)=Sof(F237)=Sof(C339)=Sof(F238)=
 Sof(C340)=Sof(C341)=Sof(H341)=Sof(C342)=Sof(F239)=1-FVAR(4)
 Sof(F88)=Sof(F124)=Sof(F126)=Sof(C210)=Sof(F177)=Sof(C297)=Sof(F201)=
 Sof(C301)=Sof(C306)=Sof(H306)=Sof(C310)=Sof(F215)=FVAR(4)
 Sof(C343)=Sof(C344)=Sof(H344)=Sof(F240)=Sof(F241)=Sof(F242)=Sof(C345)=
 Sof(C346)=Sof(F243)=Sof(F244)=Sof(F245)=Sof(C347)=1-FVAR(5)
 Sof(C188)=Sof(C196)=Sof(H196)=Sof(F162)=Sof(F166)=Sof(F178)=Sof(C251)=
 Sof(C254)=Sof(F179)=Sof(F192)=Sof(F193)=Sof(C326)=FVAR(5)
 Sof(F246)=Sof(F247)=Sof(F248)=1-FVAR(6)
 Sof(F74)=Sof(F100)=Sof(F115)=FVAR(6)
 Sof(F249)=Sof(F250)=Sof(F251)=1-FVAR(7)
 Sof(F37)=Sof(F65)=Sof(F69)=FVAR(7)
 Sof(F252)=Sof(C348)=Sof(F253)=Sof(F254)=1-FVAR(8)
 Sof(F108)=Sof(F149)=Sof(C266)=Sof(F196)=FVAR(8)
 Sof(F255)=Sof(F256)=Sof(C349)=Sof(F257)=1-FVAR(9)
 Sof(F128)=Sof(F156)=Sof(C258)=Sof(F191)=FVAR(9)
 Sof(F258)=Sof(C350)=Sof(F259)=Sof(F260)=1-FVAR(10)
 Sof(F125)=Sof(C138)=Sof(F155)=Sof(F174)=FVAR(10)
 Sof(F261)=Sof(F262)=Sof(F263)=1-FVAR(11)
 Sof(F67)=Sof(F77)=Sof(F86)=FVAR(11)
 Sof(F264)=Sof(F265)=Sof(F266)=1-FVAR(12)
 Sof(F132)=Sof(F134)=Sof(F185)=FVAR(12)
 Sof(F267)=Sof(F268)=Sof(C352)=Sof(F269)=1-FVAR(13)
 Sof(F142)=Sof(F144)=Sof(F153)=Sof(C269)=FVAR(13)
 Sof(F270)=Sof(C353)=Sof(F271)=Sof(F272)=1-FVAR(14)
 Sof(F104)=Sof(F123)=Sof(F183)=Sof(C290)=FVAR(14)
 Sof(C354)=Sof(F273)=Sof(F274)=Sof(F275)=1-FVAR(15)
 Sof(F26)=Sof(F64)=Sof(F152)=Sof(C244)=FVAR(15)
 Sof(F276)=Sof(F277)=Sof(C355)=Sof(F278)=1-FVAR(16)
 Sof(F207)=Sof(C311)=Sof(F208)=Sof(F211)=FVAR(16)
 Sof(F279)=Sof(F280)=Sof(C356)=Sof(F281)=Sof(F282)=Sof(C357)=Sof(H357)=
 Sof(F283)=Sof(C358)=Sof(F284)=Sof(C359)=1-FVAR(17)
 Sof(F137)=Sof(F164)=Sof(C261)=Sof(F187)=Sof(F188)=Sof(C274)=Sof(H274)=
 Sof(F198)=Sof(C300)=Sof(F204)=Sof(C321)=FVAR(17)
 Sof(F285)=Sof(F286)=Sof(F287)=Sof(C360)=1-FVAR(18)
 Sof(F68)=Sof(C156)=Sof(F145)=Sof(F160)=FVAR(18)
 Sof(F288)=Sof(F289)=Sof(C361)=Sof(F290)=1-FVAR(19)
 Sof(F122)=Sof(F143)=Sof(F158)=Sof(C260)=FVAR(19)
 Sof(C362)=Sof(F291)=Sof(F292)=Sof(F293)=1-FVAR(20)
 Sof(F49)=Sof(F56)=Sof(F151)=Sof(C216)=FVAR(20)
 Sof(F294)=Sof(F295)=Sof(C363)=Sof(F296)=1-FVAR(21)
 Sof(F50)=Sof(F85)=Sof(F87)=Sof(C79)=FVAR(21)
 Sof(F130)=Sof(C151)=Sof(F297)=Sof(F299)=1-FVAR(22)
 Sof(F109)=Sof(F157)=Sof(C364)=Sof(F298)=FVAR(22)
 Sof(F300)=Sof(F301)=Sof(F302)=Sof(C365)=1-FVAR(23)
 Sof(F114)=Sof(F194)=Sof(F205)=Sof(C323)=FVAR(23)
 Sof(F303)=Sof(C366)=Sof(F304)=Sof(F305)=1-FVAR(24)
 Sof(F59)=Sof(F90)=Sof(F96)=Sof(C183)=FVAR(24)
 Sof(F306)=Sof(F307)=Sof(F308)=Sof(C367)=Sof(F309)=Sof(C369)=Sof(C370)=
 Sof(F310)=Sof(C371)=Sof(F311)=1-FVAR(25)
 Sof(F131)=Sof(F146)=Sof(F147)=Sof(C172)=Sof(F150)=Sof(C191)=Sof(C197)=
 Sof(F169)=Sof(C255)=Sof(F186)=FVAR(25)
 Sof(C372)=Sof(F312)=Sof(F313)=1-FVAR(26)
 Sof(F127)=Sof(F138)=Sof(C271)=FVAR(26)
 Sof(F314)=Sof(F315)=Sof(F316)=1-FVAR(27)
 Sof(F52)=Sof(F92)=Sof(F195)=FVAR(27)
 Sof(F317)=Sof(F318)=Sof(C373)=Sof(F319)=1-FVAR(28)
 Sof(F95)=Sof(F175)=Sof(F182)=Sof(C317)=FVAR(28)
 Sof(C161)=Sof(F159)=Sof(F200)=Sof(F320)=1-FVAR(29)
 Sof(F99)=Sof(F321)=Sof(F322)=Sof(C374)=FVAR(29)
 Sof(F323)=Sof(F324)=Sof(C375)=Sof(F325)=1-FVAR(30)
 Sof(F61)=Sof(F82)=Sof(F172)=Sof(C268)=FVAR(30)
 Sof(F326)=Sof(F327)=Sof(C376)=Sof(F328)=1-FVAR(31)
 Sof(F165)=Sof(F180)=Sof(F184)=Sof(C278)=FVAR(31)
 Sof(F329)=Sof(C377)=Sof(F330)=Sof(F331)=1-FVAR(32)
 Sof(F111)=Sof(F117)=Sof(F154)=Sof(C313)=FVAR(32)
 Sof(F332)=Sof(C378)=Sof(F333)=Sof(F334)=1-FVAR(33)
 Sof(C12)=Sof(F40)=Sof(F53)=Sof(F141)=FVAR(33)
 Sof(F335)=Sof(F336)=Sof(F337)=Sof(C379)=1-FVAR(34)
 Sof(F62)=Sof(F80)=Sof(C59)=Sof(F203)=FVAR(34)
 Sof(F338)=Sof(C380)=Sof(F339)=Sof(F340)=1-FVAR(35)
 Sof(F30)=Sof(F89)=Sof(F120)=Sof(C153)=FVAR(35)
 Sof(F341)=Sof(F342)=Sof(F343)=1-FVAR(36)
 Sof(F106)=Sof(F161)=Sof(F199)=FVAR(36)
 Sof(F344)=Sof(C381)=Sof(F345)=Sof(F346)=1-FVAR(37)
 Sof(F107)=Sof(F140)=Sof(F197)=Sof(C299)=FVAR(37)
 Sof(F347)=Sof(F348)=Sof(F349)=Sof(C382)=1-FVAR(38)
 Sof(F112)=Sof(F167)=Sof(F173)=Sof(C286)=FVAR(38)
 Sof(F350)=Sof(F351)=Sof(F352)=Sof(C383)=1-FVAR(39)
 Sof(F102)=Sof(F121)=Sof(F170)=Sof(C219)=FVAR(39)
 Sof(F353)=Sof(F354)=Sof(C384)=Sof(F355)=1-FVAR(40)
 Sof(F43)=Sof(F98)=Sof(F139)=Sof(C239)=FVAR(40)
 Fixed Sof: C184(0.5) H184(0.5) C368(0.5) H368(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C13(H13), C15(H15), C20(H20), C21(H21), C22(H22), C24(H24),
 C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
  C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C51(H51), C56(H56),
 C61(H61), C62(H62), C66(H66), C68(H68), C70(H70), C75(H75), C76(H76), C77(H77),
  C82(H82), C83(H83), C84(H84), C86(H86), C87(H87), C89(H89), C91(H91),
 C93(H93), C94(H94), C95(H95), C96(H96), C98(H98), C100(H100), C104(H104),
 C105(H105), C106(H106), C108(H108), C109(H109), C110(H110), C116(H116),
 C120(H120), C124(H124), C128(H128), C129(H129), C131(H131), C133(H133),
 C135(H135), C136(H136), C137(H137), C141(H141), C142(H142), C148(H148),
 C158(H158), C159(H159), C167(H167), C168(H168), C169(H169), C174(H174),
 C176(H176), C178(H178), C184(H184), C192(H192), C196(H196), C200(H200),
 C206(H206), C211(H211), C212(H212), C213(H213), C220(H220), C221(H221),
 C223(H223), C225(H225), C226(H226), C227(H227), C228(H228), C229(H229),
 C230(H230), C231(H231), C233(H233), C235(H235), C238(H238), C241(H241),
 C242(H242), C243(H243), C245(H245), C246(H246), C247(H247), C256(H256),
 C264(H264), C274(H274), C282(H282), C285(H285), C292(H292), C295(H295),
 C306(H306), C314(H314), C328(H328), C337(H337), C341(H341), C344(H344),
 C357(H357), C368(H368)
6.b Fitted pentagon refined as free rotating group:
 N21(C20,C21,N30,C22), C29(N3,C30,N6,C31), N1A(C32,C33,N8,C34), N29(C44,C45,N7,
 C46), N35(C75,N19,C76,C77), N36(C82,C83,N38,C84), N37(C93,C94,N10,C95),
 C104(N41,C105,C106,N1), C108(N11,C109,C110,N39), N42(C135,C136,N14,C137),
 C211(N18,C212,C213,N40), C225(N24,C226,C227,N5), C228(C229,N22,C230,N27),
 C241(C242,N47,C243,N23), N45(C245,N16,C246,C247)
6.c Fitted hexagon refined as free rotating group:
 C23(C24,C25,C26,C27,C28), C47(C48,C49,C50,C51,C52), C66(C67,C68,C69,C70,C71),
 C87(C88,C89,C90,C91,C92), C96(C97,C98,C99,C100,C101), C129(C130,C131,C132,C133,
 C134), C174(C175,C176,C177,C178,C179), C231(C232,C233,C234,C235,C236)
6.d Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C112(H11A,H11B,H11C), C118(H11D,H11E,H11F), C122(H12A,
 H12B,H12C), C123(H12D,H12E,H12F), C145(H14A,H14B,H14C), C162(H16A,H16B,H16C),
 C180(H18A,H18B,H18C), C189(H18D,H18E,H18F), C199(H19A,H19B,H19C), C201(H20A,
 H20B,H20C), C204(H20D,H20E,H20F), C207(H20G,H20H,H20I), C214(H21A,H21B,H21C),
 C222(H22A,H22B,H22C), C250(H25A,H25B,H25C), C257(H25D,H25E,H25F), C267(H26A,
 H26B,H26C), C270(H27A,H27B,H27C), C272(H27D,H27E,H27F), C273(H27G,H27H,H27I),
 C275(H27J,H27K,H27L), C279(H27M,H27N,H27O), C283(H28A,H28B,H28C), C284(H28D,
 H28E,H28F), C287(H28G,H28H,H28I), C291(H29A,H29B,H29C), C296(H29D,H29E,H29F),
 C302(H30A,H30B,H30C), C303(H30D,H30E,H30F), C304(H30G,H30H,H30I), C308(H30J,
 H30K,H30L)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1358 electrons were 
found in a volume of 6400Å³ in 6 voids per unit cell. 
This is consistent with the presence of 
7[C6H14], 6.5[C6H14] per formula unit 
which account for 1350 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
