Spontaneous Electronic Band Formation and Switchable Behaviors in a Phase-Rich Superatomic Crystal.
O'Brien, Evan S; Russell, Jake C.; Bartnof, Matthew; Christodoulides, Alexander D.; Lee, Kihong; DeGayner, Jordan A.; Paley, Daniel W.; McGaughey, Alan J. H.; Ong, Wee-Liat; Malen, Jonathan A.; Zhu, X.-Y.; Roy, Xavier; Journal of the American Chemical Society 140 (2018) 15601–15605; doi:10.1021/jacs.8b09905

data_4133411
_publ_section_title
;
 Spontaneous Electronic Band Formation and Switchable Behaviors in a
 Phase-Rich Superatomic Crystal.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15601
_journal_page_last               15605
_journal_paper_doi               10.1021/jacs.8b09905
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         '2(C36 H90 Co6 P6 Te8), 2(C70), C140'
_chemical_formula_sum            'C352 H180 Co12 P12 Te16'
_chemical_formula_weight         7529.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-07-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.581(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.3864(6)
_cell_length_b                   16.3196(3)
_cell_length_c                   28.8221(6)
_cell_measurement_reflns_used    25835
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3970
_cell_measurement_theta_min      3.7570
_cell_volume                     11928.8(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0549
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   35.00   89.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1930  178.0000   60.0000 108

  2 omega   35.00   89.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1930  178.0000    0.0000 108

  3 omega    0.00   84.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1930   57.0000  120.0000 168

  4 omega   -2.00   86.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1930   37.0000 -180.0000 176

  5 omega    0.00   84.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1930   57.0000 -150.0000 168

  6 omega  -10.00   85.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1930   77.0000  -30.0000 190

  7 omega  -20.00   56.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1930  -99.0000 -180.0000 152

  8 omega  -50.00  -19.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1930  -57.0000   60.0000 62

  9 omega   35.00   89.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1930  178.0000 -150.0000 108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0270004000
_diffrn_orient_matrix_UB_12      0.0063889000
_diffrn_orient_matrix_UB_13      0.0042209000
_diffrn_orient_matrix_UB_21      -0.0072320000
_diffrn_orient_matrix_UB_22      -0.0260952000
_diffrn_orient_matrix_UB_23      -0.0188872000
_diffrn_orient_matrix_UB_31      0.0004959000
_diffrn_orient_matrix_UB_32      -0.0341172000
_diffrn_orient_matrix_UB_33      0.0152073000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            151861
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.277
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.880
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_description       block
_exptl_crystal_F_000             7256
_exptl_crystal_size_max          0.0927
_exptl_crystal_size_mid          0.0803
_exptl_crystal_size_min          0.0389
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2319
_refine_ls_number_reflns         24357
_refine_ls_number_restraints     6600
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0196P)^2^+53.0070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0869
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17458
_reflns_number_total             24357
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09905_si_004.cif
_cod_data_source_block           CoTe-C70-100
_cod_original_cell_volume        11928.8(5)
_cod_database_code               4133411
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'co6 te8 p6 c176 h90'
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.01 and sigma
for terminal atoms of 0.02
P1 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim P1B \\sim
C11B \\sim C12B \\sim C13B \\sim C14B \\sim C15B \\sim C16B: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C1_11) \\sim Ueq, Uanis(C2_11) \\sim Ueq, Uanis(C3_11) \\sim Ueq,
Uanis(C4_11) \\sim Ueq, Uanis(C5_11) \\sim Ueq, Uanis(C6_11) \\sim Ueq,
Uanis(C7_11) \\sim Ueq, Uanis(C8_11) \\sim Ueq, Uanis(C9_11) \\sim Ueq,
Uanis(C10_11) \\sim Ueq, Uanis(C11_11) \\sim Ueq, Uanis(C12_11) \\sim Ueq,
Uanis(C13_11) \\sim Ueq, Uanis(C14_11) \\sim Ueq, Uanis(C15_11) \\sim Ueq,
Uanis(C16_11) \\sim Ueq, Uanis(C17_11) \\sim Ueq, Uanis(C18_11) \\sim Ueq,
Uanis(C19_11) \\sim Ueq, Uanis(C20_11) \\sim Ueq, Uanis(C21_11) \\sim Ueq,
Uanis(C22_11) \\sim Ueq, Uanis(C23_11) \\sim Ueq, Uanis(C24_11) \\sim Ueq,
Uanis(C25_11) \\sim Ueq, Uanis(C26_11) \\sim Ueq, Uanis(C27_11) \\sim Ueq,
Uanis(C28_11) \\sim Ueq, Uanis(C29_11) \\sim Ueq, Uanis(C30_11) \\sim Ueq,
Uanis(C31_11) \\sim Ueq, Uanis(C32_11) \\sim Ueq, Uanis(C33_11) \\sim Ueq,
Uanis(C34_11) \\sim Ueq, Uanis(C35_11) \\sim Ueq, Uanis(C36_11) \\sim Ueq,
Uanis(C37_11) \\sim Ueq, Uanis(C38_11) \\sim Ueq, Uanis(C39_11) \\sim Ueq,
Uanis(C40_11) \\sim Ueq, Uanis(C41_11) \\sim Ueq, Uanis(C42_11) \\sim Ueq,
Uanis(C43_11) \\sim Ueq, Uanis(C44_11) \\sim Ueq, Uanis(C45_11) \\sim Ueq,
Uanis(C46_11) \\sim Ueq, Uanis(C47_11) \\sim Ueq, Uanis(C48_11) \\sim Ueq,
Uanis(C49_11) \\sim Ueq, Uanis(C50_11) \\sim Ueq, Uanis(C51_11) \\sim Ueq,
Uanis(C52_11) \\sim Ueq, Uanis(C53_11) \\sim Ueq, Uanis(C54_11) \\sim Ueq,
Uanis(C55_11) \\sim Ueq, Uanis(C56_11) \\sim Ueq, Uanis(C57_11) \\sim Ueq,
Uanis(C58_11) \\sim Ueq, Uanis(C59_11) \\sim Ueq, Uanis(C60_11) \\sim Ueq,
Uanis(C61_11) \\sim Ueq, Uanis(C62_11) \\sim Ueq, Uanis(C63_11) \\sim Ueq,
Uanis(C64_11) \\sim Ueq, Uanis(C65_11) \\sim Ueq, Uanis(C66_11) \\sim Ueq,
Uanis(C67_11) \\sim Ueq, Uanis(C68_11) \\sim Ueq, Uanis(C69_11) \\sim Ueq,
Uanis(C70_11) \\sim Ueq, Uanis(C1_12) \\sim Ueq, Uanis(C2_12) \\sim Ueq,
Uanis(C3_12) \\sim Ueq, Uanis(C4_12) \\sim Ueq, Uanis(C5_12) \\sim Ueq,
Uanis(C7_12) \\sim Ueq, Uanis(C6_12) \\sim Ueq, Uanis(C8_12) \\sim Ueq,
Uanis(C9_12) \\sim Ueq, Uanis(C10_12) \\sim Ueq, Uanis(C11_12) \\sim Ueq,
Uanis(C12_12) \\sim Ueq, Uanis(C13_12) \\sim Ueq, Uanis(C14_12) \\sim Ueq,
Uanis(C15_12) \\sim Ueq, Uanis(C16_12) \\sim Ueq, Uanis(C17_12) \\sim Ueq,
Uanis(C18_12) \\sim Ueq, Uanis(C19_12) \\sim Ueq, Uanis(C20_12) \\sim Ueq,
Uanis(C21_12) \\sim Ueq, Uanis(C22_12) \\sim Ueq, Uanis(C23_12) \\sim Ueq,
Uanis(C24_12) \\sim Ueq, Uanis(C25_12) \\sim Ueq, Uanis(C26_12) \\sim Ueq,
Uanis(C27_12) \\sim Ueq, Uanis(C28_12) \\sim Ueq, Uanis(C29_12) \\sim Ueq,
Uanis(C30_12) \\sim Ueq, Uanis(C31_12) \\sim Ueq, Uanis(C32_12) \\sim Ueq,
Uanis(C33_12) \\sim Ueq, Uanis(C34_12) \\sim Ueq, Uanis(C35_12) \\sim Ueq,
Uanis(C36_12) \\sim Ueq, Uanis(C37_12) \\sim Ueq, Uanis(C38_12) \\sim Ueq,
Uanis(C39_12) \\sim Ueq, Uanis(C40_12) \\sim Ueq, Uanis(C41_12) \\sim Ueq,
Uanis(C42_12) \\sim Ueq, Uanis(C43_12) \\sim Ueq, Uanis(C44_12) \\sim Ueq,
Uanis(C45_12) \\sim Ueq, Uanis(C46_12) \\sim Ueq, Uanis(C47_12) \\sim Ueq,
Uanis(C48_12) \\sim Ueq, Uanis(C49_12) \\sim Ueq, Uanis(C50_12) \\sim Ueq,
Uanis(C51_12) \\sim Ueq, Uanis(C52_12) \\sim Ueq, Uanis(C53_12) \\sim Ueq,
Uanis(C54_12) \\sim Ueq, Uanis(C55_12) \\sim Ueq, Uanis(C56_12) \\sim Ueq,
Uanis(C57_12) \\sim Ueq, Uanis(C58_12) \\sim Ueq, Uanis(C59_12) \\sim Ueq,
Uanis(C60_12) \\sim Ueq, Uanis(C61_12) \\sim Ueq, Uanis(C62_12) \\sim Ueq,
Uanis(C63_12) \\sim Ueq, Uanis(C64_12) \\sim Ueq, Uanis(C65_12) \\sim Ueq,
Uanis(C66_12) \\sim Ueq, Uanis(C67_12) \\sim Ueq, Uanis(C68_12) \\sim Ueq,
Uanis(C69_12) \\sim Ueq, Uanis(C70_12) \\sim Ueq, : with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C1_1) \\sim Ueq, Uanis(C2_1) \\sim Ueq, Uanis(C3_1) \\sim Ueq,
Uanis(C4_1) \\sim Ueq, Uanis(C5_1) \\sim Ueq, Uanis(C6_1) \\sim Ueq,
Uanis(C7_1) \\sim Ueq, Uanis(C8_1) \\sim Ueq, Uanis(C9_1) \\sim Ueq,
Uanis(C10_1) \\sim Ueq, Uanis(C11_1) \\sim Ueq, Uanis(C12_1) \\sim Ueq,
Uanis(C13_1) \\sim Ueq, Uanis(C14_1) \\sim Ueq, Uanis(C15_1) \\sim Ueq,
Uanis(C16_1) \\sim Ueq, Uanis(C17_1) \\sim Ueq, Uanis(C18_1) \\sim Ueq,
Uanis(C19_1) \\sim Ueq, Uanis(C20_1) \\sim Ueq, Uanis(C21_1) \\sim Ueq,
Uanis(C22_1) \\sim Ueq, Uanis(C23_1) \\sim Ueq, Uanis(C24_1) \\sim Ueq,
Uanis(C25_1) \\sim Ueq, Uanis(C26_1) \\sim Ueq, Uanis(C27_1) \\sim Ueq,
Uanis(C28_1) \\sim Ueq, Uanis(C29_1) \\sim Ueq, Uanis(C30_1) \\sim Ueq,
Uanis(C31_1) \\sim Ueq, Uanis(C32_1) \\sim Ueq, Uanis(C33_1) \\sim Ueq,
Uanis(C34_1) \\sim Ueq, Uanis(C35_1) \\sim Ueq, Uanis(C36_1) \\sim Ueq,
Uanis(C37_1) \\sim Ueq, Uanis(C38_1) \\sim Ueq, Uanis(C39_1) \\sim Ueq,
Uanis(C40_1) \\sim Ueq, Uanis(C41_1) \\sim Ueq, Uanis(C42_1) \\sim Ueq,
Uanis(C43_1) \\sim Ueq, Uanis(C44_1) \\sim Ueq, Uanis(C45_1) \\sim Ueq,
Uanis(C46_1) \\sim Ueq, Uanis(C47_1) \\sim Ueq, Uanis(C48_1) \\sim Ueq,
Uanis(C49_1) \\sim Ueq, Uanis(C50_1) \\sim Ueq, Uanis(C51_1) \\sim Ueq,
Uanis(C52_1) \\sim Ueq, Uanis(C53_1) \\sim Ueq, Uanis(C54_1) \\sim Ueq,
Uanis(C55_1) \\sim Ueq, Uanis(C56_1) \\sim Ueq, Uanis(C57_1) \\sim Ueq,
Uanis(C58_1) \\sim Ueq, Uanis(C59_1) \\sim Ueq, Uanis(C60_1) \\sim Ueq,
Uanis(C61_1) \\sim Ueq, Uanis(C62_1) \\sim Ueq, Uanis(C63_1) \\sim Ueq,
Uanis(C64_1) \\sim Ueq, Uanis(C65_1) \\sim Ueq, Uanis(C66_1) \\sim Ueq,
Uanis(C67_1) \\sim Ueq, Uanis(C68_1) \\sim Ueq, Uanis(C69_1) \\sim Ueq,
Uanis(C70_1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(P1) = Uanis(P1B)
3. Rigid body (RIGU) restrains
 C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1, C9_1, C10_1, C11_1, C12_1,
 C13_1, C14_1, C15_1, C16_1, C17_1, C18_1, C19_1, C20_1, C21_1, C22_1, C23_1,
 C24_1, C25_1, C26_1, C27_1, C28_1, C29_1, C30_1, C31_1, C32_1, C33_1, C34_1,
 C35_1, C36_1, C37_1, C38_1, C39_1, C40_1, C41_1, C42_1, C43_1, C44_1, C45_1,
 C46_1, C47_1, C48_1, C49_1, C50_1, C51_1, C52_1, C53_1, C54_1, C55_1, C56_1,
 C57_1, C58_1, C59_1, C60_1, C61_1, C62_1, C63_1, C64_1, C65_1, C66_1, C67_1,
 C68_1, C69_1, C70_1
 C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2, C9_2, C10_2, C11_2, C12_2,
 C13_2, C14_2, C15_2, C16_2, C17_2, C18_2, C19_2, C20_2, C21_2, C22_2, C23_2,
 C24_2, C25_2, C26_2, C27_2, C28_2, C29_2, C30_2, C31_2, C32_2, C33_2, C34_2,
 C35_2, C36_2, C37_2, C38_2, C39_2, C40_2, C41_2, C42_2, C43_2, C44_2, C45_2,
 C46_2, C47_2, C48_2, C49_2, C50_2, C51_2, C52_2, C53_2, C54_2, C55_2, C56_2,
 C57_2, C58_2, C59_2, C60_2, C61_2, C62_2, C63_2, C64_2, C65_2, C66_2, C67_2,
 C68_2, C69_2, C70_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_11, C2_11, C3_11, C4_11, C5_11, C6_11, C7_11, C8_11, C9_11, C10_11, C11_11,
  C12_11, C13_11, C14_11, C15_11, C16_11, C17_11, C18_11, C19_11, C20_11,
 C21_11, C22_11, C23_11, C24_11, C25_11, C26_11, C27_11, C28_11, C29_11, C30_11,
  C31_11, C32_11, C33_11, C34_11, C35_11, C36_11, C37_11, C38_11, C39_11,
 C40_11, C41_11, C42_11, C43_11, C44_11, C45_11, C46_11, C47_11, C48_11, C49_11,
  C50_11, C51_11, C52_11, C53_11, C54_11, C55_11, C56_11, C57_11, C58_11,
 C59_11, C60_11, C61_11, C62_11, C63_11, C64_11, C65_11, C66_11, C67_11, C68_11,
  C69_11, C70_11
 C1_12, C2_12, C3_12, C4_12, C5_12, C7_12, C6_12, C8_12, C9_12, C10_12, C11_12,
  C12_12, C13_12, C14_12, C15_12, C16_12, C17_12, C18_12, C19_12, C20_12,
 C21_12, C22_12, C23_12, C24_12, C25_12, C26_12, C27_12, C28_12, C29_12, C30_12,
  C31_12, C32_12, C33_12, C34_12, C35_12, C36_12, C37_12, C38_12, C39_12,
 C40_12, C41_12, C42_12, C43_12, C44_12, C45_12, C46_12, C47_12, C48_12, C49_12,
  C50_12, C51_12, C52_12, C53_12, C54_12, C55_12, C56_12, C57_12, C58_12,
 C59_12, C60_12, C61_12, C62_12, C63_12, C64_12, C65_12, C66_12, C67_12, C68_12,
  C69_12, C70_12
 C1_13, C2_13, C3_13, C4_13, C5_13, C7_13, C6_13, C8_13, C9_13, C10_13, C11_13,
  C12_13, C13_13, C14_13, C15_13, C16_13, C17_13, C18_13, C19_13, C20_13,
 C21_13, C22_13, C23_13, C24_13, C25_13, C26_13, C27_13, C28_13, C29_13, C30_13,
  C31_13, C32_13, C33_13, C34_13, C35_13, C36_13, C37_13, C38_13, C39_13,
 C40_13, C41_13, C42_13, C43_13, C44_13, C45_13, C46_13, C47_13, C48_13, C49_13,
  C50_13, C51_13, C52_13, C53_13, C54_13, C55_13, C56_13, C57_13, C58_13,
 C59_13, C60_13, C61_13, C62_13, C63_13, C64_13, C65_13, C66_13, C67_13, C68_13,
  C69_13, C70_13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Co1, P1, C11, C12, C13, C14, C15, C16, P1B, C11B, C12B, C13B, C14B, C15B, C16B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{Co1, P1B, C11B, C12B, C13B, C14B, C15B, C16B} sigma for 1-2: 0.02, 1-3: 0.04
as
{Co1, P1, C11, C12, C13, C14, C15, C16}
{C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2, C9_2, C10_2, C11_2, C12_2,
C13_2, C14_2, C15_2, C16_2, C17_2, C18_2, C19_2, C20_2, C21_2, C22_2, C23_2,
C24_2, C25_2, C26_2, C27_2, C28_2, C29_2, C30_2, C31_2, C32_2, C33_2, C34_2,
C35_2, C36_2, C37_2, C38_2, C39_2, C40_2, C41_2, C42_2, C43_2, C44_2, C45_2,
C46_2, C47_2, C48_2, C49_2, C50_2, C51_2, C52_2, C53_2, C54_2, C55_2, C56_2,
C57_2, C58_2, C59_2, C60_2, C61_2, C62_2, C63_2, C64_2, C65_2, C66_2, C67_2,
C68_2, C69_2, C70_2}
as
{C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1, C9_1, C10_1, C11_1, C12_1,
C13_1, C14_1, C15_1, C16_1, C17_1, C18_1, C19_1, C20_1, C21_1, C22_1, C23_1,
C24_1, C25_1, C26_1, C27_1, C28_1, C29_1, C30_1, C31_1, C32_1, C33_1, C34_1,
C35_1, C36_1, C37_1, C38_1, C39_1, C40_1, C41_1, C42_1, C43_1, C44_1, C45_1,
C46_1, C47_1, C48_1, C49_1, C50_1, C51_1, C52_1, C53_1, C54_1, C55_1, C56_1,
C57_1, C58_1, C59_1, C60_1, C61_1, C62_1, C63_1, C64_1, C65_1, C66_1, C67_1,
C68_1, C69_1, C70_1} sigma for 1-2: 0.02 1-3: 0.04
5. Others
 1*[Sof(C1)+Sof(C2)+Sof(C3)+Sof(C4)+Sof(C5)+Sof(C6)+Sof(C7)+Sof(C8)+Sof(C9)+
 Sof(C10)+Sof(C11)+Sof(C12)+Sof(C13)+Sof(C14)+Sof(C15)+Sof(C16)+Sof(C17)+
 Sof(C18)+Sof(C19)+Sof(C20)+Sof(C21)+Sof(C22)+Sof(C23)+Sof(C24)+Sof(C25)+
 Sof(C26)+Sof(C27)+Sof(C28)+Sof(C29)+Sof(C30)+Sof(C31)+Sof(C32)+Sof(C33)+
 Sof(C34)+Sof(C35)+Sof(C36)+Sof(C37)+Sof(C38)+Sof(C39)+Sof(C40)+Sof(C41)+
 Sof(C42)+Sof(C43)+Sof(C44)+Sof(C45)+Sof(C46)+Sof(C47)+Sof(C48)+Sof(C49)+
 Sof(C50)+Sof(C51)+Sof(C52)+Sof(C53)+Sof(C54)+Sof(C55)+Sof(C56)+Sof(C57)+
 Sof(C58)+Sof(C59)+Sof(C60)+Sof(C61)+Sof(C62)+Sof(C63)+Sof(C64)+Sof(C65)+
 Sof(C66)+Sof(C67)+Sof(C68)+Sof(C69)+Sof(C70)]+1*[Sof(C1)+Sof(C2)+Sof(C3)+
 Sof(C4)+Sof(C5)+Sof(C7)+Sof(C6)+Sof(C8)+Sof(C9)+Sof(C10)+Sof(C11)+Sof(C12)+
 Sof(C13)+Sof(C14)+Sof(C15)+Sof(C16)+Sof(C17)+Sof(C18)+Sof(C19)+Sof(C20)+
 Sof(C21)+Sof(C22)+Sof(C23)+Sof(C24)+Sof(C25)+Sof(C26)+Sof(C27)+Sof(C28)+
 Sof(C29)+Sof(C30)+Sof(C31)+Sof(C32)+Sof(C33)+Sof(C34)+Sof(C35)+Sof(C36)+
 Sof(C37)+Sof(C38)+Sof(C39)+Sof(C40)+Sof(C41)+Sof(C42)+Sof(C43)+Sof(C44)+
 Sof(C45)+Sof(C46)+Sof(C47)+Sof(C48)+Sof(C49)+Sof(C50)+Sof(C51)+Sof(C52)+
 Sof(C53)+Sof(C54)+Sof(C55)+Sof(C56)+Sof(C57)+Sof(C58)+Sof(C59)+Sof(C60)+
 Sof(C61)+Sof(C62)+Sof(C63)+Sof(C64)+Sof(C65)+Sof(C66)+Sof(C67)+Sof(C68)+
 Sof(C69)+Sof(C70)]+1*[Sof(C1)+Sof(C2)+Sof(C3)+Sof(C4)+Sof(C5)+Sof(C7)+Sof(C6)+
 Sof(C8)+Sof(C9)+Sof(C10)+Sof(C11)+Sof(C12)+Sof(C13)+Sof(C14)+Sof(C15)+Sof(C16)+
 Sof(C17)+Sof(C18)+Sof(C19)+Sof(C20)+Sof(C21)+Sof(C22)+Sof(C23)+Sof(C24)+
 Sof(C25)+Sof(C26)+Sof(C27)+Sof(C28)+Sof(C29)+Sof(C30)+Sof(C31)+Sof(C32)+
 Sof(C33)+Sof(C34)+Sof(C35)+Sof(C36)+Sof(C37)+Sof(C38)+Sof(C39)+Sof(C40)+
 Sof(C41)+Sof(C42)+Sof(C43)+Sof(C44)+Sof(C45)+Sof(C46)+Sof(C47)+Sof(C48)+
 Sof(C49)+Sof(C50)+Sof(C51)+Sof(C52)+Sof(C53)+Sof(C54)+Sof(C55)+Sof(C56)+
 Sof(C57)+Sof(C58)+Sof(C59)+Sof(C60)+Sof(C61)+Sof(C62)+Sof(C63)+Sof(C64)+
 Sof(C65)+Sof(C66)+Sof(C67)+Sof(C68)+Sof(C69)+Sof(C70)+Sof(Q1)+Sof(Q2)+Sof(Q3)+
 Sof(Q4)+Sof(Q5)+Sof(Q6)+Sof(Q7)+Sof(Q8)+Sof(Q9)+Sof(Q10)+Sof(Q11)+Sof(Q12)+
 Sof(Q13)+Sof(Q14)+Sof(Q15)+Sof(Q16)+Sof(Q17)+Sof(Q18)+Sof(Q19)+Sof(Q20)+
 Sof(Q21)+Sof(Q22)+Sof(Q23)+Sof(Q24)+Sof(Q25)+Sof(Q26)+Sof(Q27)+Sof(Q28)+
 Sof(Q29)+Sof(Q30)+Sof(Q31)+Sof(Q32)+Sof(Q33)+Sof(Q34)+Sof(Q35)+Sof(Q36)+
 Sof(Q37)+Sof(Q38)+Sof(Q39)+Sof(Q40)+Sof(Q41)+Sof(Q42)+Sof(Q43)+Sof(Q44)+
 Sof(Q45)+Sof(Q46)+Sof(Q47)+Sof(Q48)+Sof(Q49)+Sof(Q50)+Sof(Q51)+Sof(Q52)+
 Sof(Q53)+Sof(Q54)+Sof(Q55)+Sof(Q56)+Sof(Q57)+Sof(Q58)+Sof(Q59)+Sof(Q60)]=1
 with esd of 0.0001
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(C16)=Sof(C17)=
 Sof(C18)=Sof(C19)=Sof(C20)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(C24)=Sof(C25)=
 Sof(C26)=Sof(C27)=Sof(C28)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(C32)=Sof(C33)=
 Sof(C34)=Sof(C35)=Sof(C36)=Sof(C37)=Sof(C38)=Sof(C39)=Sof(C40)=Sof(C41)=
 Sof(C42)=Sof(C43)=Sof(C44)=Sof(C45)=Sof(C46)=Sof(C47)=Sof(C48)=Sof(C49)=
 Sof(C50)=Sof(C51)=Sof(C52)=Sof(C53)=Sof(C54)=Sof(C55)=Sof(C56)=Sof(C57)=
 Sof(C58)=Sof(C59)=Sof(C60)=Sof(C61)=Sof(C62)=Sof(C63)=Sof(C64)=Sof(C65)=
 Sof(C66)=Sof(C67)=Sof(C68)=Sof(C69)=Sof(C70)=FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(C16)=Sof(C17)=
 Sof(C18)=Sof(C19)=Sof(C20)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(C24)=Sof(C25)=
 Sof(C26)=Sof(C27)=Sof(C28)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(C32)=Sof(C33)=
 Sof(C34)=Sof(C35)=Sof(C36)=Sof(C37)=Sof(C38)=Sof(C39)=Sof(C40)=Sof(C41)=
 Sof(C42)=Sof(C43)=Sof(C44)=Sof(C45)=Sof(C46)=Sof(C47)=Sof(C48)=Sof(C49)=
 Sof(C50)=Sof(C51)=Sof(C52)=Sof(C53)=Sof(C54)=Sof(C55)=Sof(C56)=Sof(C57)=
 Sof(C58)=Sof(C59)=Sof(C60)=Sof(C61)=Sof(C62)=Sof(C63)=Sof(C64)=Sof(C65)=
 Sof(C66)=Sof(C67)=Sof(C68)=Sof(C69)=Sof(C70)=1-FVAR(2)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(C16)=Sof(C17)=
 Sof(C18)=Sof(C19)=Sof(C20)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(C24)=Sof(C25)=
 Sof(C26)=Sof(C27)=Sof(C28)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(C32)=Sof(C33)=
 Sof(C34)=Sof(C35)=Sof(C36)=Sof(C37)=Sof(C38)=Sof(C39)=Sof(C40)=Sof(C41)=
 Sof(C42)=Sof(C43)=Sof(C44)=Sof(C45)=Sof(C46)=Sof(C47)=Sof(C48)=Sof(C49)=
 Sof(C50)=Sof(C51)=Sof(C52)=Sof(C53)=Sof(C54)=Sof(C55)=Sof(C56)=Sof(C57)=
 Sof(C58)=Sof(C59)=Sof(C60)=Sof(C61)=Sof(C62)=Sof(C63)=Sof(C64)=Sof(C65)=
 Sof(C66)=Sof(C67)=Sof(C68)=Sof(C69)=Sof(C70)=FVAR(2)
 Sof(P1B)=Sof(C11B)=Sof(H11C)=Sof(H11D)=Sof(C12B)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C13B)=Sof(H13C)=Sof(H13D)=Sof(C14B)=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=Sof(C15B)=Sof(H15C)=Sof(H15D)=Sof(C16B)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=1-FVAR(3)
 Sof(P1)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=
 Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(3)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C7)=Sof(C6)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(C16)=Sof(C17)=
 Sof(C18)=Sof(C19)=Sof(C20)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(C24)=Sof(C25)=
 Sof(C26)=Sof(C27)=Sof(C28)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(C32)=Sof(C33)=
 Sof(C34)=Sof(C35)=Sof(C36)=Sof(C37)=Sof(C38)=Sof(C39)=Sof(C40)=Sof(C41)=
 Sof(C42)=Sof(C43)=Sof(C44)=Sof(C45)=Sof(C46)=Sof(C47)=Sof(C48)=Sof(C49)=
 Sof(C50)=Sof(C51)=Sof(C52)=Sof(C53)=Sof(C54)=Sof(C55)=Sof(C56)=Sof(C57)=
 Sof(C58)=Sof(C59)=Sof(C60)=Sof(C61)=Sof(C62)=Sof(C63)=Sof(C64)=Sof(C65)=
 Sof(C66)=Sof(C67)=Sof(C68)=Sof(C69)=Sof(C70)=FVAR(4)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C7)=Sof(C6)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(C16)=Sof(C17)=
 Sof(C18)=Sof(C19)=Sof(C20)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(C24)=Sof(C25)=
 Sof(C26)=Sof(C27)=Sof(C28)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(C32)=Sof(C33)=
 Sof(C34)=Sof(C35)=Sof(C36)=Sof(C37)=Sof(C38)=Sof(C39)=Sof(C40)=Sof(C41)=
 Sof(C42)=Sof(C43)=Sof(C44)=Sof(C45)=Sof(C46)=Sof(C47)=Sof(C48)=Sof(C49)=
 Sof(C50)=Sof(C51)=Sof(C52)=Sof(C53)=Sof(C54)=Sof(C55)=Sof(C56)=Sof(C57)=
 Sof(C58)=Sof(C59)=Sof(C60)=Sof(C61)=Sof(C62)=Sof(C63)=Sof(C64)=Sof(C65)=
 Sof(C66)=Sof(C67)=Sof(C68)=Sof(C69)=Sof(C70)=Sof(Q1)=Sof(Q2)=Sof(Q3)=Sof(Q4)=
 Sof(Q5)=Sof(Q6)=Sof(Q7)=Sof(Q8)=Sof(Q9)=Sof(Q10)=Sof(Q11)=Sof(Q12)=Sof(Q13)=
 Sof(Q14)=Sof(Q15)=Sof(Q16)=Sof(Q17)=Sof(Q18)=Sof(Q19)=Sof(Q20)=Sof(Q21)=
 Sof(Q22)=Sof(Q23)=Sof(Q24)=Sof(Q25)=Sof(Q26)=Sof(Q27)=Sof(Q28)=Sof(Q29)=
 Sof(Q30)=Sof(Q31)=Sof(Q32)=Sof(Q33)=Sof(Q34)=Sof(Q35)=Sof(Q36)=Sof(Q37)=
 Sof(Q38)=Sof(Q39)=Sof(Q40)=Sof(Q41)=Sof(Q42)=Sof(Q43)=Sof(Q44)=Sof(Q45)=
 Sof(Q46)=Sof(Q47)=Sof(Q48)=Sof(Q49)=Sof(Q50)=Sof(Q51)=Sof(Q52)=Sof(Q53)=
 Sof(Q54)=Sof(Q55)=Sof(Q56)=Sof(Q57)=Sof(Q58)=Sof(Q59)=Sof(Q60)=FVAR(5)
 Uiso(C1)=Uiso(C2)=Uiso(C3)=Uiso(C4)=Uiso(C5)=Uiso(C7)=Uiso(C6)=Uiso(C8)=
 Uiso(C9)=Uiso(C10)=Uiso(C11)=Uiso(C12)=Uiso(C13)=Uiso(C14)=Uiso(C15)=Uiso(C16)=
 Uiso(C17)=Uiso(C18)=Uiso(C19)=Uiso(C20)=Uiso(C21)=Uiso(C22)=Uiso(C23)=
 Uiso(C24)=Uiso(C25)=Uiso(C26)=Uiso(C27)=Uiso(C28)=Uiso(C29)=Uiso(C30)=
 Uiso(C31)=Uiso(C32)=Uiso(C33)=Uiso(C34)=Uiso(C35)=Uiso(C36)=Uiso(C37)=
 Uiso(C38)=Uiso(C39)=Uiso(C40)=Uiso(C41)=Uiso(C42)=Uiso(C43)=Uiso(C44)=
 Uiso(C45)=Uiso(C46)=Uiso(C47)=Uiso(C48)=Uiso(C49)=Uiso(C50)=Uiso(C51)=
 Uiso(C52)=Uiso(C53)=Uiso(C54)=Uiso(C55)=Uiso(C56)=Uiso(C57)=Uiso(C58)=
 Uiso(C59)=Uiso(C60)=Uiso(C61)=Uiso(C62)=Uiso(C63)=Uiso(C64)=Uiso(C65)=
 Uiso(C66)=Uiso(C67)=Uiso(C68)=Uiso(C69)=Uiso(C70)=FVAR(6)
6.a Free rotating group:
 C1(C2,C3,C4,C5,C7,C6,C8,C9,C10,C11,C12,C13,C14,C15,C16,C17,C18,C19,C20,C21,
 C22,C23,C24,C25,C26,C27,C28,C29,C30,C31,C32,C33,C34,C35,C36,C37,C38,C39,C40,
 C41,C42,C43,C44,C45,C46,C47,C48,C49,C50,C51,C52,C53,C54,C55,C56,C57,C58,C59,
 C60,C61,C62,C63,C64,C65,C66,C67,C68,C69,C70)
6.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C11B(H11C,H11D), C13B(H13C,
 H13D), C15B(H15C,H15D), C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B),
 C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B), C41(H41A,H41B), C43(H43A,H43B),
  C45(H45A,H45B), C51(H51A,H51B), C53(H53A,H53B), C55(H55A,H55B), C61(H61A,
 H61B), C63(H63A,H63B), C65(H65A,H65B)
6.c Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C12B(H12D,H12E,
 H12F), C14B(H14D,H14E,H14F), C16B(H16D,H16E,H16F), C62(H62A,H62B,H62C),
 C64(H64A,H64B,H64C), C66(H66A,H66B,H66C)
6.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C42(H42A,H42B,H42C), C44(H44A,
 H44B,H44C), C46(H46A,H46B,H46C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C),
 C56(H56A,H56B,H56C)
;
_shelx_res_checksum              52532
_shelx_hkl_checksum              38170
_olex2_submission_special_instructions 'No special instructions were received'