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_7232022
_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         '2C60, 2(C13 H30 P1), 0.6667(C6 H4 Cl2)'
_chemical_formula_sum            'C150 H62.67 Cl1.33 P2'
_chemical_formula_weight         1973.87
_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             2018-08-12
_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                   19.7234(10)
_cell_length_b                   19.7234(10)
_cell_length_c                   20.1242(19)
_cell_measurement_reflns_used    3870
_cell_measurement_temperature    50(2)
_cell_measurement_theta_max      22.0690
_cell_measurement_theta_min      2.2900
_cell_volume                     6779.7(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (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)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      He
_diffrn_ambient_temperature      50.0(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0292210000
_diffrn_orient_matrix_UB_12      -0.0089732000
_diffrn_orient_matrix_UB_13      0.0096186000
_diffrn_orient_matrix_UB_21      0.0033820000
_diffrn_orient_matrix_UB_22      0.0181334000
_diffrn_orient_matrix_UB_23      0.0312329000
_diffrn_orient_matrix_UB_31      -0.0293061000
_diffrn_orient_matrix_UB_32      -0.0362522000
_diffrn_orient_matrix_UB_33      0.0132156000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34652
_diffrn_reflns_point_group_measured_fraction_full 0.827
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         2.065
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43d (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    1.450
_exptl_crystal_description       block
_exptl_crystal_F_000             3046
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Flack x determined using 1220 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.14(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.727
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1213
_refine_ls_number_reflns         6745
_refine_ls_number_restraints     10159
_refine_ls_restrained_S_all      1.276
_refine_ls_R_factor_all          0.2053
_refine_ls_R_factor_gt           0.1587
_refine_ls_shift/su_max          0.006
_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          0.4081
_refine_ls_wR_factor_ref         0.4516
_reflns_Friedel_coverage         0.661
_reflns_Friedel_fraction_full    0.660
_reflns_Friedel_fraction_max     0.660
_reflns_number_gt                4273
_reflns_number_total             6745
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cp07017b1.cif
_cod_data_source_block           Bu3MePC60C6H4Cl2
_cod_depositor_comments
'Adding full bibliography for 7232021--7232022.cif.'
_cod_original_cell_volume        6779.7(9)
_cod_database_code               7232022
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.941
_shelx_estimated_absorpt_t_min   0.934
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.511(11)
 0.489(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 = C303-C304 = C305-C306 = C312-C321 = C311-C320 = C307-C314 = C308-
 C315 = C309-C317 = C310-C318 = C319-C329 = C330-C355 = C313-C323 = C322-C357 =
 C324-C358 = C325-C360 = C316-C326 = C327-C352 = C328-C354 = C331-C332 = C333-
 C334 = C335-C336 = C342-C351 = C341-C350 = C337-C344 = C338-C345 = C339-C347 =
 C349-C359 = C343-C353 = C346-C356 = C340-C348
 1.39 with sigma of 0.006
 C302-C303 = C302-C308 = C303-C309 = C308-C316 = C309-C316 = C304-C305 = C304-
 C310 = C305-C311 = C310-C319 = C311-C319 = C306-C301 = C306-C312 = C301-C307 =
 C312-C313 = C313-C307 = C320-C321 = C320-C330 = C330-C356 = C321-C322 = C322-
 C356 = C314-C315 = C314-C324 = C315-C325 = C324-C359 = C359-C325 = C317-C318 =
 C317-C327 = C327-C353 = C318-C328 = C328-C353 = C323-C357 = C323-C358 = C326-
 C360 = C326-C352 = C329-C354 = C329-C355 = C332-C333 = C332-C338 = C333-C339 =
 C338-C346 = C334-C335 = C334-C340 = C335-C341 = C340-C349 = C341-C349 = C336-
 C331 = C336-C342 = C331-C337 = C342-C343 = C343-C337 = C350-C351 = C350-C360 =
 C339-C346 = C351-C352 = C344-C345 = C344-C354 = C345-C355 = C347-C348 = C347-
 C357 = C348-C358
 1.44902 with sigma of 0.006
 P1A-C11A \\sim P1B-C11B \\sim P2A-C21A \\sim P2B-C21B
 with sigma of 0.002
 C301-C303 \\sim C302-C304 \\sim C303-C305 \\sim C304-C306 \\sim C305-C301
\\sim C306-C302 \\sim C301-
 C314 \\sim C307-C315 \\sim C314-C308 \\sim C315-C302 \\sim C308-C301 \\sim
C302-C307 \\sim C303-C317 ~
 C309-C318 \\sim C317-C310 \\sim C318-C304 \\sim C310-C303 \\sim C304-C309
\\sim C305-C320 \\sim C311-
 C321 \\sim C320-C312 \\sim C321-C306 \\sim C312-C305 \\sim C306-C311 \\sim
C308-C325 \\sim C315-C360 ~
 C325-C326 \\sim C360-C316 \\sim C326-C308 \\sim C316-C315 \\sim C310-C328
\\sim C318-C354 \\sim C328-
 C329 \\sim C354-C319 \\sim C329-C310 \\sim C319-C318 \\sim C312-C322 \\sim
C321-C357 \\sim C322-C323 ~
 C357-C313 \\sim C323-C312 \\sim C313-C321 \\sim C309-C326 \\sim C316-C352
\\sim C326-C327 \\sim C352-
 C317 \\sim C327-C309 \\sim C317-C316 \\sim C311-C329 \\sim C319-C355 \\sim
C329-C330 \\sim C355-C320 ~
 C330-C311 \\sim C320-C319 \\sim C307-C323 \\sim C313-C358 \\sim C323-C324
\\sim C358-C314 \\sim C324-
 C307 \\sim C314-C313 \\sim C331-C333 \\sim C332-C334 \\sim C333-C335 \\sim
C334-C336 \\sim C335-C331 ~
 C336-C332 \\sim C331-C344 \\sim C337-C345 \\sim C344-C338 \\sim C345-C332
\\sim C338-C331 \\sim C332-
 C337 \\sim C333-C347 \\sim C339-C348 \\sim C347-C340 \\sim C348-C334 \\sim
C340-C333 \\sim C334-C339 ~
 C335-C350 \\sim C341-C351 \\sim C350-C342 \\sim C351-C336 \\sim C342-C335
\\sim C336-C341 \\sim C338-
 C355 \\sim C345-C330 \\sim C355-C356 \\sim C330-C346 \\sim C356-C338 \\sim
C346-C345 \\sim C340-C358 ~
 C348-C324 \\sim C358-C359 \\sim C324-C349 \\sim C359-C340 \\sim C349-C348
\\sim C342-C352 \\sim C351-
 C327 \\sim C352-C353 \\sim C327-C343 \\sim C353-C342 \\sim C343-C351 \\sim
C339-C356 \\sim C346-C322 ~
 C356-C357 \\sim C322-C347 \\sim C357-C339 \\sim C347-C346 \\sim C341-C359
\\sim C349-C325 \\sim C359-
 C360 \\sim C325-C350 \\sim C360-C341 \\sim C350-C349 \\sim C337-C353 \\sim
C343-C328 \\sim C353-C354 ~
 C328-C344 \\sim C354-C337 \\sim C344-C343
 with sigma of 0.009
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
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 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: within 2A with sigma of 0.012 and sigma for terminal atoms of 0.024
P1A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim P1B \\sim C11B
\\sim C12B \\sim C13B \\sim C14B \\sim C15B \\sim P2A \\sim C21A \\sim C22A
\\sim C23A \\sim C24A \\sim C25A \\sim P2B \\sim C21B \\sim C22B \\sim C23B
\\sim C24B \\sim C25B: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
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(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: with sigma
of 0.022 and sigma for terminal atoms of 0.044
Uanis(P1A) = Uanis(P1B)
Uanis(C11A) = Uanis(C11B)
Uanis(P2A) = Uanis(P2B)
Uanis(C21A) = Uanis(C21B)
Uanis(C403) = Uanis(C433)
Uanis(C434) = Uanis(C404)
Uanis(C409) = Uanis(C439)
Uanis(C353) = Uanis(C323)
Uanis(C343) = Uanis(C313)
6. Same fragment restrains
{C301, C302, C303, C304, C305, C306, C307, C308, C309, C310, C311, C312, C313,
C314, C315, C316, C317, C318, C319, C320, C321, C322, C323, C324, C325, C326,
C327, C328, C329, C330, C331, C332, C333, C334, C335, C336, C337, C338, C339,
C340, C341, C342, C343, C344, C345, C346, C347, C348, C349, C350, C351, C352,
C353, C354, C355, C356, C357, C358, C359, C360} sigma for 1-2: 0.004, 1-3: 0.008
as
{C401, C402, C403, C404, C405, C406, C407, C408, C409, C410, C411, C412, C413,
C414, C415, C416, C417, C418, C419, C420, C421, C422, C423, C424, C425, C426,
C427, C428, C429, C430, C431, C432, C433, C434, C435, C436, C437, C438, C439,
C440, C441, C442, C443, C444, C445, C446, C447, C448, C449, C450, C451, C452,
C453, C454, C455, C456, C457, C458, C459, C460}
7. Others
 Sof(C12B)=Sof(H12C)=Sof(H12D)=Sof(C13B)=Sof(H13C)=Sof(H13D)=Sof(C14B)=
 Sof(H14C)=Sof(H14D)=Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C22B)=
 Sof(H22C)=Sof(H22D)=Sof(C23B)=Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24C)=
 Sof(H24D)=Sof(C25B)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(2)
 Sof(P1B)=Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(P2B)=Sof(C21B)=Sof(H21D)=
 Sof(H21E)=Sof(H21F)=0.33333*(1-FVAR(3))
 Sof(P1A)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(P2A)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=0.33333*FVAR(3)
 Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(C14A)=
 Sof(H14A)=Sof(H14B)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C22A)=
 Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24A)=
 Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(2)
 Fixed Sof: C301(0.5) C302(0.5) C303(0.5) C304(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) C339(0.5) C340(0.5) C341(0.5)
 C342(0.5) C343(0.5) C344(0.5) C345(0.5) C346(0.5) C347(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) 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)
 Fixed U33: C403(0.097) C433(0.097)
8.a Secondary CH2 refined with riding coordinates:
 C12A(H12A,H12B), C13A(H13A,H13B), C14A(H14A,H14B), C12B(H12C,H12D), C13B(H13C,
 H13D), C14B(H14C,H14D), C22A(H22A,H22B), C23A(H23A,H23B), C24A(H24A,H24B),
 C22B(H22C,H22D), C23B(H23C,H23D), C24B(H24C,H24D)
8.b Me refined with riding coordinates:
 C11A(H11A,H11B,H11C), C15A(H15A,H15B,H15C), C11B(H11D,H11E,H11F), C15B(H15D,
 H15E,H15F), C21A(H21A,H21B,H21C), C25A(H25A,H25B,H25C), C21B(H21D,H21E,H21F),
 C25B(H25D,H25E,H25F)
;
_shelx_res_checksum              85044
_shelx_hkl_checksum              99576
_shelx_fab_checksum              63334
_olex2_submission_special_instructions 'No special instructions were received'