Fullerene and endometallofullerene Kagome lattices with symmetry-forced spin frustration.
Konarev, Dmitri V.; Khasanov, Salavat S.; Shimizu, Yasuhiro; Kuzmin, Alexey V.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.; Physical chemistry chemical physics : PCCP 21 (2019) 1645–1649; doi:10.1039/c8cp07017b

data_7232021
_publ_section_title
;
 Fullerene and endometallofullerene Kagome lattices with symmetry-forced
 spin frustration.
;
_journal_issue                   4
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              1645
_journal_page_last               1649
_journal_paper_doi               10.1039/c8cp07017b
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety
'2(C80@Sc3N), 2(C13 H30 P1), 0.6667(C6 H4 Cl2)'
_chemical_formula_sum            'C190 H62.67 Cl1.33 N2 P2 Sc6'
_chemical_formula_weight         2752.05
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_Hall           'P 3 -2'
_space_group_name_H-M_alt        'P 3 1 m'
_symmetry_space_group_name_Hall  'P 3 -2'
_symmetry_space_group_name_H-M   'P 3 1 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-08-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   21.2827(10)
_cell_length_b                   21.2827(10)
_cell_length_c                   22.0855(10)
_cell_measurement_reflns_used    13303
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      23.2220
_cell_measurement_theta_min      1.9300
_cell_volume                     8663.5(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      90.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1296
_diffrn_reflns_av_unetI/netI     0.0967
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46325
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        23.268
_diffrn_reflns_theta_max         23.268
_diffrn_reflns_theta_min         1.914
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             4186
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details
;
 Flack x determined using 1470 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.25(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.455
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1692
_refine_ls_number_reflns         8660
_refine_ls_number_restraints     19238
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.2138
_refine_ls_R_factor_gt           0.1493
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3455
_refine_ls_wR_factor_ref         0.3995
_reflns_Friedel_coverage         0.972
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                5104
_reflns_number_total             8660
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cp07017b2.cif
_cod_data_source_block           Sc3N@C80Bu3MePC6H4Cl2
_cod_depositor_comments
'Adding full bibliography for 7232021--7232022.cif.'
_cod_original_cell_volume        8663.5(9)
_cod_database_code               7232021
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.913
_shelx_estimated_absorpt_t_min   0.874
_oxdiff_exptl_absorpt_empirical_full_min 0.893
_oxdiff_exptl_absorpt_empirical_full_max 1.093
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.509(11)
 0.491(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C301-C302 = C302-C303 = C303-C304 = C304-C305 = C305-C301 = C307-C308 = C310-
 C311 = C313-C314 = C316-C317 = C319-C320 = C307-C323 = C308-C325 = C310-C327 =
 C311-C329 = C313-C331 = C314-C333 = C316-C335 = C317-C337 = C319-C339 = C320-
 C321 = C323-C324 = C324-C325 = C327-C328 = C328-C329 = C331-C332 = C332-C333 =
 C335-C336 = C336-C337 = C339-C340 = C340-C321 = C341-C342 = C342-C343 = C343-
 C344 = C344-C345 = C345-C341 = C347-C348 = C350-C351 = C353-C354 = C356-C357 =
 C359-C360 = C347-C363 = C348-C365 = C350-C367 = C351-C369 = C353-C371 = C354-
 C373 = C356-C375 = C357-C377 = C359-C379 = C360-C361 = C363-C364 = C364-C365 =
 C367-C368 = C368-C369 = C371-C372 = C372-C373 = C375-C376 = C376-C377 = C379-
 C380 = C380-C361
 1.40367 with sigma of 0.01
 C401-C402 = C402-C403 = C403-C404 = C404-C405 = C405-C401 = C407-C408 = C410-
 C411 = C413-C414 = C416-C417 = C419-C420 = C407-C423 = C408-C425 = C410-C427 =
 C411-C429 = C413-C431 = C414-C433 = C416-C435 = C417-C437 = C419-C439 = C420-
 C421 = C423-C424 = C424-C425 = C427-C428 = C428-C429 = C431-C432 = C432-C433 =
 C435-C436 = C436-C437 = C439-C440 = C440-C421 = C441-C442 = C442-C443 = C443-
 C444 = C444-C445 = C445-C441 = C447-C448 = C450-C451 = C453-C454 = C456-C457 =
 C459-C460 = C447-C463 = C448-C465 = C450-C467 = C451-C469 = C453-C471 = C454-
 C473 = C456-C475 = C457-C477 = C459-C479 = C460-C461 = C463-C464 = C464-C465 =
 C467-C468 = C468-C469 = C471-C472 = C472-C473 = C475-C476 = C476-C477 = C479-
 C480 = C480-C461
 1.40367 with sigma of 0.01
 C302-C312 = C303-C315 = C304-C318 = C305-C306 = C306-C307 = C311-C312 = C312-
 C313 = C314-C315 = C315-C316 = C317-C318 = C318-C319 = C320-C306 = C321-C322 =
 C322-C323 = C325-C326 = C326-C327 = C329-C330 = C330-C331 = C333-C334 = C334-
 C335 = C337-C338 = C338-C339 = C341-C349 = C342-C352 = C343-C355 = C344-C358 =
 C345-C346 = C346-C347 = C348-C349 = C349-C350 = C351-C352 = C352-C353 = C354-
 C355 = C355-C356 = C357-C358 = C358-C359 = C360-C346 = C361-C362 = C362-C363 =
 C365-C366 = C366-C367 = C369-C370 = C370-C371 = C373-C374 = C374-C375 = C377-
 C378 = C378-C379 = C322-C372 = C324-C374 = C326-C376 = C328-C378 = C330-C380 =
 C332-C362 = C334-C364 = C336-C366 = C338-C368 = C340-C370 = C309-C301 = C309-
 C308 = C309-C310
 1.45275 with sigma of 0.01
 C402-C412 = C403-C415 = C404-C418 = C405-C406 = C406-C407 = C411-C412 = C412-
 C413 = C414-C415 = C415-C416 = C417-C418 = C418-C419 = C420-C406 = C421-C422 =
 C422-C423 = C425-C426 = C426-C427 = C429-C430 = C430-C431 = C433-C434 = C434-
 C435 = C437-C438 = C438-C439 = C441-C449 = C442-C452 = C443-C455 = C444-C458 =
 C445-C446 = C446-C447 = C448-C449 = C449-C450 = C451-C452 = C452-C453 = C454-
 C455 = C455-C456 = C457-C458 = C458-C459 = C460-C446 = C461-C462 = C462-C463 =
 C465-C466 = C466-C467 = C469-C470 = C470-C471 = C473-C474 = C474-C475 = C477-
 C478 = C478-C479 = C422-C472 = C424-C474 = C426-C476 = C428-C478 = C430-C480 =
 C432-C462 = C434-C464 = C436-C466 = C438-C468 = C440-C470 = C409-C401 = C409-
 C408 = C409-C410
 1.45275 with sigma of 0.01
 C301-C306 \\sim C301-C308 \\sim C306-C308 \\sim C305-C307 \\sim C301-C310
\\sim C301-C312 \\sim C310-
 C312 \\sim C302-C311 \\sim C302-C313 \\sim C302-C315 \\sim C313-C315 \\sim
C303-C312 \\sim C303-C314 ~
 C312-C314 \\sim C303-C316 \\sim C303-C318 \\sim C316-C318 \\sim C304-C315
\\sim C304-C317 \\sim C315-
 C317 \\sim C304-C319 \\sim C304-C306 \\sim C319-C306 \\sim C305-C318 \\sim
C305-C320 \\sim C318-C320 ~
 C306-C321 \\sim C306-C323 \\sim C321-C323 \\sim C307-C320 \\sim C307-C322
\\sim C320-C322 \\sim C308-
 C310 \\sim C308-C326 \\sim C310-C326 \\sim C325-C327 \\sim C311-C313 \\sim
C311-C330 \\sim C313-C330 ~
 C312-C329 \\sim C312-C331 \\sim C329-C331 \\sim C314-C316 \\sim C314-C334
\\sim C316-C334 \\sim C315-
 C333 \\sim C315-C335 \\sim C333-C335 \\sim C317-C319 \\sim C317-C338 \\sim
C319-C338 \\sim C318-C337 ~
 C318-C339 \\sim C337-C339 \\sim C341-C346 \\sim C341-C348 \\sim C346-C348
\\sim C345-C347 \\sim C345-
 C349 \\sim C347-C349 \\sim C341-C350 \\sim C341-C352 \\sim C350-C352 \\sim
C342-C349 \\sim C342-C351 ~
 C349-C351 \\sim C342-C353 \\sim C342-C355 \\sim C353-C355 \\sim C343-C352
\\sim C343-C354 \\sim C352-
 C354 \\sim C343-C356 \\sim C343-C358 \\sim C356-C358 \\sim C344-C355 \\sim
C344-C357 \\sim C355-C357 ~
 C344-C359 \\sim C344-C346 \\sim C359-C346 \\sim C345-C358 \\sim C345-C360
\\sim C358-C360
 with sigma of 0.01
 C401-C406 \\sim C401-C408 \\sim C406-C408 \\sim C405-C407 \\sim C401-C410
\\sim C401-C412 \\sim C410-
 C412 \\sim C402-C411 \\sim C402-C413 \\sim C402-C415 \\sim C413-C415 \\sim
C403-C412 \\sim C403-C414 ~
 C412-C414 \\sim C403-C416 \\sim C403-C418 \\sim C416-C418 \\sim C404-C415
\\sim C404-C417 \\sim C415-
 C417 \\sim C404-C419 \\sim C404-C406 \\sim C419-C406 \\sim C405-C418 \\sim
C405-C420 \\sim C418-C420 ~
 C406-C421 \\sim C406-C423 \\sim C421-C423 \\sim C407-C420 \\sim C407-C422
\\sim C420-C422 \\sim C408-
 C410 \\sim C408-C426 \\sim C410-C426 \\sim C425-C427 \\sim C411-C413 \\sim
C411-C430 \\sim C413-C430 ~
 C412-C429 \\sim C412-C431 \\sim C429-C431 \\sim C414-C416 \\sim C414-C434
\\sim C416-C434 \\sim C415-
 C433 \\sim C415-C435 \\sim C433-C435 \\sim C417-C419 \\sim C417-C438 \\sim
C419-C438 \\sim C418-C437 ~
 C418-C439 \\sim C437-C439 \\sim C441-C446 \\sim C441-C448 \\sim C446-C448
\\sim C445-C447 \\sim C445-
 C449 \\sim C447-C449 \\sim C441-C450 \\sim C441-C452 \\sim C450-C452 \\sim
C442-C449 \\sim C442-C451 ~
 C449-C451 \\sim C442-C453 \\sim C442-C455 \\sim C453-C455 \\sim C443-C452
\\sim C443-C454 \\sim C452-
 C454 \\sim C443-C456 \\sim C443-C458 \\sim C456-C458 \\sim C444-C455 \\sim
C444-C457 \\sim C455-C457 ~
 C444-C459 \\sim C444-C446 \\sim C459-C446 \\sim C445-C458 \\sim C445-C460
\\sim C458-C460
 with sigma of 0.01
 C346-C361 \\sim C346-C363 \\sim C361-C363 \\sim C347-C360 \\sim C347-C362
\\sim C360-C362 \\sim C348-
 C350 \\sim C348-C366 \\sim C350-C366 \\sim C349-C365 \\sim C349-C367 \\sim
C365-C367 \\sim C351-C353 ~
 C351-C370 \\sim C353-C370 \\sim C352-C369 \\sim C352-C371 \\sim C369-C371
\\sim C354-C356 \\sim C354-
 C374 \\sim C356-C374 \\sim C355-C373 \\sim C355-C375 \\sim C373-C375 \\sim
C357-C359 \\sim C357-C378 ~
 C359-C378 \\sim C358-C377 \\sim C358-C379 \\sim C377-C379 \\sim C321-C370
\\sim C321-C372 \\sim C370-
 C372 \\sim C322-C340 \\sim C322-C371 \\sim C340-C371 \\sim C322-C324 \\sim
C322-C373 \\sim C324-C373 ~
 C323-C372 \\sim C323-C374 \\sim C372-C374 \\sim C324-C326 \\sim C324-C375
\\sim C326-C375 \\sim C325-
 C374 \\sim C325-C376 \\sim C374-C376 \\sim C326-C328 \\sim C326-C377 \\sim
C328-C377 \\sim C327-C376 ~
 C327-C378 \\sim C376-C378 \\sim C328-C330 \\sim C328-C379 \\sim C330-C379
\\sim C329-C378 \\sim C329-
 C380 \\sim C378-C380 \\sim C330-C332 \\sim C330-C361 \\sim C332-C361 \\sim
C331-C380 \\sim C331-C362 ~
 C380-C362 \\sim C332-C334 \\sim C332-C363 \\sim C334-C363 \\sim C333-C362
\\sim C333-C364 \\sim C362-
 C364 \\sim C334-C336 \\sim C334-C365 \\sim C336-C365 \\sim C335-C364 \\sim
C335-C366 \\sim C364-C366 ~
 C336-C338 \\sim C336-C367 \\sim C338-C367 \\sim C337-C366 \\sim C337-C368
\\sim C366-C368 \\sim C338-
 C340 \\sim C338-C369 \\sim C340-C369 \\sim C339-C368 \\sim C339-C370 \\sim
C368-C370
 with sigma of 0.01
 C446-C461 \\sim C446-C463 \\sim C461-C463 \\sim C447-C460 \\sim C447-C462
\\sim C460-C462 \\sim C448-
 C450 \\sim C448-C466 \\sim C450-C466 \\sim C449-C465 \\sim C449-C467 \\sim
C465-C467 \\sim C451-C453 ~
 C451-C470 \\sim C453-C470 \\sim C452-C469 \\sim C452-C471 \\sim C469-C471
\\sim C454-C456 \\sim C454-
 C474 \\sim C456-C474 \\sim C455-C473 \\sim C455-C475 \\sim C473-C475 \\sim
C457-C459 \\sim C457-C478 ~
 C459-C478 \\sim C458-C477 \\sim C458-C479 \\sim C477-C479 \\sim C421-C470
\\sim C421-C472 \\sim C470-
 C472 \\sim C422-C440 \\sim C422-C471 \\sim C440-C471 \\sim C422-C424 \\sim
C422-C473 \\sim C424-C473 ~
 C423-C472 \\sim C423-C474 \\sim C472-C474 \\sim C424-C426 \\sim C424-C475
\\sim C426-C475 \\sim C425-
 C474 \\sim C425-C476 \\sim C474-C476 \\sim C426-C428 \\sim C426-C477 \\sim
C428-C477 \\sim C427-C476 ~
 C427-C478 \\sim C476-C478 \\sim C428-C430 \\sim C428-C479 \\sim C430-C479
\\sim C429-C478 \\sim C429-
 C480 \\sim C478-C480 \\sim C430-C432 \\sim C430-C461 \\sim C432-C461 \\sim
C431-C480 \\sim C431-C462 ~
 C480-C462 \\sim C432-C434 \\sim C432-C463 \\sim C434-C463 \\sim C433-C462
\\sim C433-C464 \\sim C462-
 C464 \\sim C434-C436 \\sim C434-C465 \\sim C436-C465 \\sim C435-C464 \\sim
C435-C466 \\sim C464-C466 ~
 C436-C438 \\sim C436-C467 \\sim C438-C467 \\sim C437-C466 \\sim C437-C468
\\sim C466-C468 \\sim C438-
 C440 \\sim C438-C469 \\sim C440-C469 \\sim C439-C468 \\sim C439-C470 \\sim
C468-C470
 with sigma of 0.01
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.003
5. Uiso/Uaniso restraints and constraints
P11 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim P31 \\sim C31 \\sim
C32 \\sim C33 \\sim C34 \\sim C35: within 1.6A with sigma of 0.006 and sigma
for terminal atoms of 0.012
Sc01 \\sim Sc02 \\sim Sc03 \\sim Sc04 \\sim Sc05 \\sim Sc06 \\sim Sc07 \\sim
Sc08 \\sim Sc09 \\sim Sc10 \\sim Sc11 \\sim Sc12 \\sim Sc13 \\sim Sc14 \\sim
Sc15 \\sim Sc16 \\sim Sc21 \\sim Sc22 \\sim Sc23 \\sim Sc24 \\sim Sc25 \\sim
Sc26 \\sim Sc27 \\sim Sc28 \\sim Sc29 \\sim Sc30 \\sim Sc31 \\sim Sc32 \\sim
Sc33 \\sim Sc34 \\sim Sc35 \\sim Sc36: within 1.5A with sigma of 0.03 and sigma
for terminal atoms of 0.06
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 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: within 1.5A with
sigma of 0.02 and sigma for terminal atoms of 0.05
Uanis(C301) \\sim Ueq, Uanis(C302) \\sim Ueq, Uanis(C303) \\sim Ueq,
Uanis(C304) \\sim Ueq, Uanis(C305) \\sim Ueq, Uanis(C306) \\sim Ueq,
Uanis(C307) \\sim Ueq, Uanis(C308) \\sim Ueq, Uanis(C309) \\sim Ueq,
Uanis(C310) \\sim Ueq, Uanis(C311) \\sim Ueq, Uanis(C312) \\sim Ueq,
Uanis(C313) \\sim Ueq, Uanis(C314) \\sim Ueq, Uanis(C315) \\sim Ueq,
Uanis(C316) \\sim Ueq, Uanis(C317) \\sim Ueq, Uanis(C318) \\sim Ueq,
Uanis(C319) \\sim Ueq, Uanis(C320) \\sim Ueq, Uanis(C321) \\sim Ueq,
Uanis(C322) \\sim Ueq, Uanis(C323) \\sim Ueq, Uanis(C324) \\sim Ueq,
Uanis(C325) \\sim Ueq, Uanis(C326) \\sim Ueq, Uanis(C327) \\sim Ueq,
Uanis(C328) \\sim Ueq, Uanis(C329) \\sim Ueq, Uanis(C330) \\sim Ueq,
Uanis(C331) \\sim Ueq, Uanis(C332) \\sim Ueq, Uanis(C333) \\sim Ueq,
Uanis(C334) \\sim Ueq, Uanis(C335) \\sim Ueq, Uanis(C336) \\sim Ueq,
Uanis(C337) \\sim Ueq, Uanis(C338) \\sim Ueq, Uanis(C339) \\sim Ueq,
Uanis(C340) \\sim Ueq, Uanis(C341) \\sim Ueq, Uanis(C342) \\sim Ueq,
Uanis(C343) \\sim Ueq, Uanis(C344) \\sim Ueq, Uanis(C345) \\sim Ueq,
Uanis(C346) \\sim Ueq, Uanis(C347) \\sim Ueq, Uanis(C348) \\sim Ueq,
Uanis(C349) \\sim Ueq, Uanis(C350) \\sim Ueq, Uanis(C351) \\sim Ueq,
Uanis(C352) \\sim Ueq, Uanis(C353) \\sim Ueq, Uanis(C354) \\sim Ueq,
Uanis(C355) \\sim Ueq, Uanis(C356) \\sim Ueq, Uanis(C357) \\sim Ueq,
Uanis(C358) \\sim Ueq, Uanis(C359) \\sim Ueq, Uanis(C360) \\sim Ueq,
Uanis(C361) \\sim Ueq, Uanis(C362) \\sim Ueq, Uanis(C363) \\sim Ueq,
Uanis(C364) \\sim Ueq, Uanis(C365) \\sim Ueq, Uanis(C366) \\sim Ueq,
Uanis(C367) \\sim Ueq, Uanis(C368) \\sim Ueq, Uanis(C369) \\sim Ueq,
Uanis(C370) \\sim Ueq, Uanis(C371) \\sim Ueq, Uanis(C372) \\sim Ueq,
Uanis(C373) \\sim Ueq, Uanis(C374) \\sim Ueq, Uanis(C375) \\sim Ueq,
Uanis(C376) \\sim Ueq, Uanis(C377) \\sim Ueq, Uanis(C378) \\sim Ueq,
Uanis(C379) \\sim Ueq, Uanis(C380) \\sim Ueq, Uanis(C401) \\sim Ueq,
Uanis(C402) \\sim Ueq, Uanis(C403) \\sim Ueq, Uanis(C404) \\sim Ueq,
Uanis(C405) \\sim Ueq, Uanis(C406) \\sim Ueq, Uanis(C407) \\sim Ueq,
Uanis(C408) \\sim Ueq, Uanis(C409) \\sim Ueq, Uanis(C410) \\sim Ueq,
Uanis(C411) \\sim Ueq, Uanis(C412) \\sim Ueq, Uanis(C413) \\sim Ueq,
Uanis(C414) \\sim Ueq, Uanis(C415) \\sim Ueq, Uanis(C416) \\sim Ueq,
Uanis(C417) \\sim Ueq, Uanis(C418) \\sim Ueq, Uanis(C419) \\sim Ueq,
Uanis(C420) \\sim Ueq, Uanis(C421) \\sim Ueq, Uanis(C422) \\sim Ueq,
Uanis(C423) \\sim Ueq, Uanis(C424) \\sim Ueq, Uanis(C425) \\sim Ueq,
Uanis(C426) \\sim Ueq, Uanis(C427) \\sim Ueq, Uanis(C428) \\sim Ueq,
Uanis(C429) \\sim Ueq, Uanis(C430) \\sim Ueq, Uanis(C431) \\sim Ueq,
Uanis(C432) \\sim Ueq, Uanis(C433) \\sim Ueq, Uanis(C434) \\sim Ueq,
Uanis(C435) \\sim Ueq, Uanis(C436) \\sim Ueq, Uanis(C437) \\sim Ueq,
Uanis(C438) \\sim Ueq, Uanis(C439) \\sim Ueq, Uanis(C440) \\sim Ueq,
Uanis(C441) \\sim Ueq, Uanis(C442) \\sim Ueq, Uanis(C443) \\sim Ueq,
Uanis(C444) \\sim Ueq, Uanis(C445) \\sim Ueq, Uanis(C446) \\sim Ueq,
Uanis(C447) \\sim Ueq, Uanis(C448) \\sim Ueq, Uanis(C449) \\sim Ueq,
Uanis(C450) \\sim Ueq, Uanis(C451) \\sim Ueq, Uanis(C452) \\sim Ueq,
Uanis(C453) \\sim Ueq, Uanis(C454) \\sim Ueq, Uanis(C455) \\sim Ueq,
Uanis(C456) \\sim Ueq, Uanis(C457) \\sim Ueq, Uanis(C458) \\sim Ueq,
Uanis(C459) \\sim Ueq, Uanis(C460) \\sim Ueq, Uanis(C461) \\sim Ueq,
Uanis(C462) \\sim Ueq, Uanis(C463) \\sim Ueq, Uanis(C464) \\sim Ueq,
Uanis(C465) \\sim Ueq, Uanis(C466) \\sim Ueq, Uanis(C467) \\sim Ueq,
Uanis(C468) \\sim Ueq, Uanis(C469) \\sim Ueq, Uanis(C470) \\sim Ueq,
Uanis(C471) \\sim Ueq, Uanis(C472) \\sim Ueq, Uanis(C473) \\sim Ueq,
Uanis(C474) \\sim Ueq, Uanis(C475) \\sim Ueq, Uanis(C476) \\sim Ueq,
Uanis(C477) \\sim Ueq, Uanis(C478) \\sim Ueq, Uanis(C479) \\sim Ueq,
Uanis(C480) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.05
Uanis(C11) = Uanis(C31)
Uanis(C12) = Uanis(C32)
Uanis(C13) = Uanis(C33)
Uanis(C14) = Uanis(C34)
Uanis(C15) = Uanis(C35)
Uanis(C440) = Uanis(C480)
Uanis(C469) = Uanis(C429) = Uanis(C422)
Uanis(C450) = Uanis(C410)
Uanis(C404) = Uanis(C444)
Uanis(C480) = Uanis(C429) = Uanis(C431) = Uanis(C430)
Uanis(C401) = Uanis(C409) = Uanis(C408) = Uanis(C410)
Uanis(C442) = Uanis(C402)
Uanis(C441) = Uanis(C401)
Uanis(C451) = Uanis(C411)
6. Others
 16*[Sof(Sc01)+Sof(Sc02)+Sof(Sc03)+Sof(Sc04)+Sof(Sc05)+Sof(Sc06)+Sof(Sc07)+
 Sof(Sc08)+Sof(Sc09)+Sof(Sc10)+Sof(Sc11)+Sof(Sc12)+Sof(Sc13)+Sof(Sc14)+
 Sof(Sc15)+Sof(Sc16)+Sof(Sc21)+Sof(Sc22)+Sof(Sc23)+Sof(Sc24)+Sof(Sc25)+
 Sof(Sc26)+Sof(Sc27)+Sof(Sc28)+Sof(Sc29)+Sof(Sc30)+Sof(Sc31)+Sof(Sc32)+
 Sof(Sc33)+Sof(Sc34)+Sof(Sc35)+Sof(Sc36)]=3 with esd of 0.001
 1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=FVAR(2)
 Sof(Sc01)=Sof(Sc02)=Sof(Sc03)=Sof(Sc04)=Sof(Sc05)=Sof(Sc06)=Sof(Sc07)=
 Sof(Sc08)=Sof(Sc09)=Sof(Sc10)=Sof(Sc11)=Sof(Sc12)=Sof(Sc13)=Sof(Sc14)=
 Sof(Sc15)=Sof(Sc16)=Sof(Sc21)=Sof(Sc22)=Sof(Sc23)=Sof(Sc24)=Sof(Sc25)=
 Sof(Sc26)=Sof(Sc27)=Sof(Sc28)=Sof(Sc29)=Sof(Sc30)=Sof(Sc31)=Sof(Sc32)=
 Sof(Sc33)=Sof(Sc34)=Sof(Sc35)=Sof(Sc36)=0.5*FVAR(4)
 Fixed Sof: H11A(0.33333) H11B(0.33333) H11C(0.33333) H31A(0.33333)
 H31B(0.33333) H31C(0.33333) C301(0.5) C303(0.5) C305(0.5) C306(0.5) C307(0.5)
 C308(0.5) C309(0.5) C310(0.5) C311(0.5) C312(0.5) C313(0.5) C314(0.5)
 C315(0.5) C316(0.5) C317(0.5) C318(0.5) C319(0.5) C320(0.5) C321(0.5)
 C322(0.5) C323(0.5) C324(0.5) C325(0.5) C326(0.5) C327(0.5) C328(0.5)
 C329(0.5) C330(0.5) C331(0.5) C332(0.5) C333(0.5) C334(0.5) C335(0.5)
 C336(0.5) C337(0.5) C338(0.5) C340(0.5) C341(0.5) C343(0.5) C345(0.5)
 C346(0.5) C347(0.5) C348(0.5) C349(0.5) C350(0.5) C351(0.5) C352(0.5)
 C353(0.5) C354(0.5) C355(0.5) C356(0.5) C357(0.5) C358(0.5) C359(0.5)
 C360(0.5) C361(0.5) C362(0.5) C363(0.5) C364(0.5) C365(0.5) C366(0.5)
 C367(0.5) C368(0.5) C369(0.5) C370(0.5) C371(0.5) C372(0.5) C373(0.5)
 C374(0.5) C375(0.5) C376(0.5) C377(0.5) C378(0.5) C380(0.5) C401(0.5)
 C402(0.5) C403(0.5) C404(0.5) C405(0.5) C406(0.5) C407(0.5) C408(0.5)
 C409(0.5) C410(0.5) C411(0.5) C412(0.5) C413(0.5) C414(0.5) C415(0.5)
 C416(0.5) C417(0.5) C418(0.5) C419(0.5) C420(0.5) C421(0.5) C422(0.5)
 C423(0.5) C424(0.5) C425(0.5) C426(0.5) C427(0.5) C428(0.5) C429(0.5)
 C430(0.5) C431(0.5) C432(0.5) C433(0.5) C434(0.5) C435(0.5) C436(0.5)
 C437(0.5) C438(0.5) C439(0.5) C440(0.5) C441(0.5) C442(0.5) C443(0.5)
 C444(0.5) C445(0.5) C446(0.5) C447(0.5) C448(0.5) C449(0.5) C450(0.5)
 C451(0.5) C452(0.5) C453(0.5) C454(0.5) C455(0.5) C456(0.5) C457(0.5)
 C458(0.5) C459(0.5) C460(0.5) C461(0.5) C462(0.5) C463(0.5) C464(0.5)
 C465(0.5) C466(0.5) C467(0.5) C468(0.5) C469(0.5) C470(0.5) C471(0.5)
 C472(0.5) C473(0.5) C474(0.5) C475(0.5) C476(0.5) C477(0.5) C478(0.5)
 C479(0.5) C480(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B)
7.b Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C31(H31A,H31B,H31C), C35(H35A,H35B,
 H35C)
;
_shelx_res_checksum              16692
_shelx_hkl_checksum              63598
_shelx_fab_checksum              44979
_olex2_submission_special_instructions 'No special instructions were received'