Structural Evolution of Atomically Precise Thiolated Bimetallic [Au12+nCu32(SR)30+n](4-) (n = 0, 2, 4, 6) Nanoclusters.
Yang, Huayan; Wang, Yu; Yan, Juanzhu; Chen, Xi; Zhang, Xin; Häkkinen, Hannu; Zheng, Nanfeng; Journal of the American Chemical Society 136 (2014) 7197–7200; doi:10.1021/ja501811j

data_4121793
_publ_section_title
;
 Structural Evolution of Atomically Precise Thiolated Bimetallic
 [Au12+nCu32(SR)30+n](4-) (n = 0, 2, 4, 6) Nanoclusters.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7197
_journal_page_last               7200
_journal_paper_doi               10.1021/ja501811j
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety
'C238 H135 Au16 Cu32 F100.5 S34, 2(C23 H18.75 P), C24 H19 P, C24 H20 P'
_chemical_formula_sum            'C333 H210.5 Au16 Cu32 F101.5 O P4 S34'
_chemical_formula_weight         12554.68
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-01-05
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                80.4182(18)
_cell_angle_beta                 78.457(2)
_cell_angle_gamma                89.1904(18)
_cell_formula_units_Z            2
_cell_length_a                   22.0888(5)
_cell_length_b                   23.5810(5)
_cell_length_c                   40.2916(10)
_cell_measurement_reflns_used    30127
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.8100
_cell_measurement_theta_min      3.7820
_cell_volume                     20271.6(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.3415
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9600
_diffrn_measurement_details
;
  1 omega  -50.00   29.20   0.8000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9299   38.0000   90.0000 99

  2 omega -115.00  -11.00   0.8000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9299  -57.0000  150.0000 130

  3 omega  -50.00   34.00   0.8000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9299   38.0000  -60.0000 105

  4 omega   69.00  128.20   0.8000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9299 -178.0000  120.0000 74

  5 omega   90.00  127.60   0.8000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9299 -178.0000  -90.0000 47

  6 omega  -90.00  -60.40   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000   15.0000  120.0000 37

  7 omega -121.00  -93.00   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000   15.0000  120.0000 35

  8 omega  -47.00  -19.00   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000   45.0000  -30.0000 35

  9 omega   51.00   78.20   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1940  -30.0000  -90.0000 34

 10 omega   24.00  108.00   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1940  -94.0000    0.0000 105

 11 omega   63.00   94.20   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1940  -45.0000  -30.0000 39

 12 omega   95.40  120.20   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1940 -125.0000  -30.0000 31

 13 omega   35.00  103.00   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1940  -94.0000 -180.0000 85

 14 omega   92.00  164.00   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1940   30.0000  -60.0000 90

 15 omega   26.00  107.60   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1940  -94.0000   90.0000 102

 16 omega   45.00   93.00   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1940  -45.0000  150.0000 60

 17 omega   38.00   80.40   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1940  -30.0000   30.0000 53

 18 omega   50.00  168.40   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1940   15.0000 -120.0000 148

 19 omega   25.00  104.20   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1940  -94.0000  -90.0000 99

 20 omega   46.00   83.60   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1940  -30.0000  -60.0000 47

 21 omega   47.00   94.20   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1940  -45.0000 -120.0000 59

 22 omega   60.00   92.00   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1940  -45.0000   60.0000 40
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0301436000
_diffrn_orient_matrix_UB_12      0.0604984000
_diffrn_orient_matrix_UB_13      -0.0110178000
_diffrn_orient_matrix_UB_21      0.0478097000
_diffrn_orient_matrix_UB_22      -0.0175464000
_diffrn_orient_matrix_UB_23      0.0227248000
_diffrn_orient_matrix_UB_31      0.0432982000
_diffrn_orient_matrix_UB_32      -0.0205800000
_diffrn_orient_matrix_UB_33      -0.0304766000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            121678
_diffrn_reflns_theta_full        58.93
_diffrn_reflns_theta_max         58.93
_diffrn_reflns_theta_min         3.35
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.906
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11852
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         9.854
_refine_diff_density_min         -7.137
_refine_diff_density_rms         0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4267
_refine_ls_number_reflns         58195
_refine_ls_number_restraints     771
_refine_ls_restrained_S_all      1.276
_refine_ls_R_factor_all          0.1622
_refine_ls_R_factor_gt           0.1197
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3292
_refine_ls_wR_factor_ref         0.3694
_reflns_number_gt                34402
_reflns_number_total             58195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja501811j_si_004.cif
_cod_data_source_block           Au12Cu32@Au4
_cod_depositor_comments
'Adding full bibliography for 4121793--4121797.cif.'
_cod_original_cell_volume        20271.5(8)
_cod_original_formula_sum        'C333 H210.50 Au16 Cu32 F101.50 O P4 S34'
_cod_database_code               4121793
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C130-C133
 1.5 with sigma of 0.02
 C129-C133
 2.5 with sigma of 0.02
 C133-C131
 2.5 with sigma of 0.02
 C70-C67
 1.5 with sigma of 0.02
 C70-C66
 2.5 with sigma of 0.02
 C68-C70
 2.5 with sigma of 0.02
 P1-C245
 1.8 with sigma of 0.02
 P1-C250
 2.8 with sigma of 0.02
 P1-C246
 2.8 with sigma of 0.02
 C56-C53
 1.5 with sigma of 0.02
 F56-F57
 2.4 with sigma of 0.02
 F57-F55
 2.4 with sigma of 0.02
 F55-F56
 2.4 with sigma of 0.02
 F24-F22
 2.4 with sigma of 0.02
 F22-F23
 2.4 with sigma of 0.02
 F23-F24
 2.4 with sigma of 0.02
 F57-C133 = F56-C133 = F55-C133
 1.35 with sigma of 0.02
 F24-C56 = F23-C56 = F22-C56
 1.35 with sigma of 0.02
 C46-C49
 1.5 with sigma of 0.02
3. Restrained planarity
 C128, C129, C130, C131, C132, C127, C133
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C38 \\sim C39 \\sim C37: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
C79 \\sim C78 \\sim C80: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C38 \\sim C39 \\sim C37: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
C79 \\sim C80 \\sim C78: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C38 \\sim C37 \\sim C39: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
C79 \\sim C80 \\sim C78: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C216) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(F63) \\sim Ueq, Uanis(F85) \\sim Ueq, Uanis(F74) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C163) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C233) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C302) \\sim Ueq, Uanis(C319) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F85) \\sim Ueq, Uanis(F87) \\sim Ueq, Uanis(F86) \\sim Ueq, Uanis(C328) \\sim Ueq, Uanis(C326) \\sim Ueq, Uanis(F102) \\sim Ueq, Uanis(F101) \\sim Ueq, Uanis(C238) \\sim Ueq, Uanis(F100) \\sim Ueq, Uanis(F94) \\sim Ueq, Uanis(F75) \\sim Ueq, Uanis(F69) \\sim Ueq, Uanis(F67) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F95) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(C164) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C22) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C216) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C163) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C233) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C302) \\sim Ueq, Uanis(C319) \\sim Ueq, Uanis(F63) \\sim Ueq, Uanis(F87) \\sim Ueq, Uanis(F85) \\sim Ueq, Uanis(F74) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C22) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C216) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C163) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C233) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C302) \\sim Ueq, Uanis(C319) \\sim Ueq, Uanis(F63) \\sim Ueq, Uanis(F87) \\sim Ueq, Uanis(F85) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C1) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C216) \\sim Ueq, Uanis(C302) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C158) \\sim Ueq, Uanis(C163) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C180) \\sim Ueq, Uanis(C233) \\sim Ueq, Uanis(C235) \\sim Ueq, Uanis(C238) \\sim Ueq, Uanis(C318) \\sim Ueq, Uanis(C320) \\sim Ueq, Uanis(C326) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F63) \\sim Ueq, Uanis(F67) \\sim Ueq, Uanis(F69) \\sim Ueq, Uanis(F74) \\sim Ueq, Uanis(F75) \\sim Ueq, Uanis(F85) \\sim Ueq, Uanis(F86) \\sim Ueq, Uanis(F97) \\sim Ueq, Uanis(F100) \\sim Ueq, Uanis(F101) \\sim Ueq, Uanis(F102) \\sim Ueq, Uanis(F94) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C302) = Uanis(C58) = Uanis(C22) = Uanis(C38) = Uanis(C40) = Uanis(C36) = Uanis(C111) = Uanis(C107) = Uanis(C1)
Uanis(C164) = Uanis(C163) = Uanis(F101) = Uanis(F102) = Uanis(F100) = Uanis(C238) = Uanis(C235) = Uanis(C79) = Uanis(F86) = Uanis(F85) = Uanis(F87) = Uanis(F63) = Uanis(F75) = Uanis(F74) = Uanis(F68) = Uanis(F67) = Uanis(F69) = Uanis(C158) = Uanis(C328) = Uanis(C326) = Uanis(C318) = Uanis(C320) = Uanis(C319) = Uanis(C75) = Uanis(C76) = Uanis(C71) = Uanis(C72) = Uanis(C73) = Uanis(C60) = Uanis(F95) = Uanis(C18) = Uanis(C180)
Uanis(C1) = Uanis(C22) = Uanis(C36) = Uanis(C38) = Uanis(C40) = Uanis(C58) = Uanis(C107) = Uanis(C111) = Uanis(C216) = Uanis(C302) = Uanis(C18) = Uanis(C29) = Uanis(C60) = Uanis(C71) = Uanis(C72) = Uanis(C73) = Uanis(C75) = Uanis(C76) = Uanis(C79) = Uanis(C85) = Uanis(C118) = Uanis(C158) = Uanis(C163) = Uanis(C164) = Uanis(C180) = Uanis(C233) = Uanis(C235) = Uanis(C238) = Uanis(C218) = Uanis(C319) = Uanis(C320) = Uanis(C326) = Uanis(C328)
Uanis(C1) = Uanis(C22) = Uanis(C36) = Uanis(C38) = Uanis(C40) = Uanis(C107) = Uanis(C58) = Uanis(C111) = Uanis(C216) = Uanis(C302) = Uanis(C18) = Uanis(C60)
Uanis(C72) = Uanis(C73) = Uanis(C75) = Uanis(C76) = Uanis(C79) = Uanis(C85) = Uanis(C118) = Uanis(C158) = Uanis(C163) = Uanis(C164) = Uanis(C180) = Uanis(C233) = Uanis(C235) = Uanis(C238) = Uanis(C318) = Uanis(C319) = Uanis(C320) = Uanis(C326) = Uanis(C328)
Uanis(F63) = Uanis(F67) = Uanis(F68) = Uanis(F69) = Uanis(F74) = Uanis(F75) = Uanis(F85) = Uanis(F86) = Uanis(F87) = Uanis(F95) = Uanis(F100) = Uanis(F101) = Uanis(F102)
5. Others
 Sof(C310)=Sof(H310)=Sof(C309)=Sof(H309)=Sof(H308)=Sof(C307)=Sof(H307)=
 Sof(C306)=Sof(H306)=FVAR(1)
 Sof(C250)=Sof(H250)=Sof(C249)=Sof(H249)=Sof(H248)=Sof(C247)=Sof(H247)=
 Sof(C246)=Sof(H246)=FVAR(2)
 Sof(F12)=Sof(F11A)=Sof(F88)=1-FVAR(3)
 Sof(F89)=Sof(F12A)=Sof(F11)=FVAR(3)
 Sof(F62A)=Sof(F76A)=1-FVAR(4)
 Sof(F61)=Sof(F76)=FVAR(4)
 Sof(F78A)=Sof(F77A)=1-FVAR(5)
 Sof(F77)=Sof(F78)=FVAR(5)
 Sof(F21)=1-FVAR(6)
 Sof(F19)=Sof(F30)=FVAR(6)
 Sof(F43A)=1-FVAR(7)
 Sof(F45)=FVAR(7)
 Sof(F72)=1-FVAR(8)
 Sof(F72A)=FVAR(8)
6.a Aromatic/amide H refined with riding coordinates:
 C191(H191), C213(H213), C230(H230), C212(H212), C23(H23), C24(H24), C26(H26),
 C27(H27), C334(H334), C142(H142), C143(H143), C16(H16), C219(H219), C30(H30),
 C215(H215), C223(H223), C160(H160), C125(H125), C192(H192), C41(H41), C40(H40),
  C38(H38), C37(H37), C205(H205), C220(H220), C291(H291), C107(H107),
 C108(H108), C110(H110), C111(H111), C332(H332), C163(H163), C17(H17), C76(H76),
  C75(H75), C73(H73), C72(H72), C222(H222), C174(H174), C69(H69), C68(H68),
 C66(H66), C65(H65), C209(H209), C292(H292), C12(H12), C202(H202), C124(H124),
 C199(H199), C195(H195), C333(H333), C288(H288), C324(H324), C325(H325),
 C326(H326), C327(H327), C290(H290), C156(H156), C194(H194), C159(H159),
 C296(H296), C208(H208), C294(H294), C237(H237), C104(H104), C121(H121),
 C34(H34), C295(H295), C216(H216), C233(H233), C145(H145), C229(H229),
 C198(H198), C157(H157), C226(H226), C19(H19), C31(H31), C330(H330), C20(H20),
 C122(H122), C146(H146), C2(H2), C9(H9), C298(H298), C206(H206), C164(H164),
 C236(H236), C181(H181), C227(H227), C173(H173), C171(H171), C33(H33),
 C201(H201), C331(H331), C13(H13), C297(H297), C170(H170), C177(H177), C6(H6),
 C289(H289), C149(H149), C5(H5), C10(H10), C100(H100), C59(H59), C58(H58),
 C62(H62), C61(H61), C3(H3), C178(H178), C318(H318), C319(H319), C320(H320),
 C321(H321), C322(H322), C234(H234), C180(H180), C153(H153), C244(H244),
 C114(H114), C115(H115), C117(H117), C118(H118), C103(H103), C185(H185),
 C188(H188), C187(H187), C261(H261), C262(H262), C258(H258), C259(H259),
 C260(H260), C150(H150), C243(H243), C250(H250), C249(H249), C248(H248),
 C247(H247), C246(H246), C89(H89), C90(H90), C86(H86), C87(H87), C135(H135),
 C304(H304), C303(H303), C302(H302), C301(H301), C300(H300), C282(H282),
 C283(H283), C284(H284), C285(H285), C286(H286), C152(H152), C240(H240),
 C316(H316), C315(H315), C314(H314), C313(H313), C312(H312), C139(H139),
 C101(H101), C242(H242), C167(H167), C136(H136), C276(H276), C277(H277),
 C278(H278), C279(H279), C280(H280), C82(H82), C83(H83), C79(H79), C80(H80),
 C138(H138), C241(H241), C93(H93), C94(H94), C96(H96), C97(H97), C270(H270),
 C274(H274), C273(H273), C272(H272), C271(H271), C265(H265), C266(H266),
 C267(H267), C268(H268), C264(H264), C54(H54), C55(H55), C51(H51), C52(H52),
 C166(H166), C45(H45), C47(H47), C48(H48), C44(H44), C128(H128), C129(H129),
 C131(H131), C132(H132), C255(H255), C254(H254), C253(H253), C252(H252),
 C256(H256), C310(H310), C309(H309), C308(H308), C307(H307), C306(H306)
6.b Fitted hexagon refined as free rotating group:
 C22(C23,C24,C25,C26,C27), C36(C41,C40,C39,C38,C37), C107(C108,C109,C110,C111,
 C106), C71(C76,C75,C74,C73,C72), C64(C69,C68,C67,C66,C65), C323(C324,C325,C326,
 C327,C328), C60(C59,C58,C57,C62,C61), C318(C319,C320,C321,C322,C317),
 C113(C114,C115,C116,C117,C118), C186(C185,C184,C183,C188,C187), C261(C262,C257,
 C258,C259,C260), C245(C250,C249,C248,C247,C246), C89(C90,C85,C86,C87,C88),
 C304(C303,C302,C301,C300,C299), C281(C282,C283,C284,C285,C286), C311(C316,C315,
 C314,C313,C312), C275(C276,C277,C278,C279,C280), C81(C82,C83,C78,C79,C80),
 C92(C93,C94,C95,C96,C97), C270(C269,C274,C273,C272,C271), C265(C266,C267,C268,
 C263,C264), C53(C54,C55,C50,C51,C52), C45(C46,C47,C48,C43,C44), C128(C129,C130,
 C131,C132,C127), C255(C254,C253,C252,C251,C256), C305(C310,C309,C308,C307,C306)
;