Electrocrystallization of Monolayer-Protected Gold Clusters: Opening the Door to Quality, Quantity, and New Structures.
Antonello, Sabrina; Dainese, Tiziano; Pan, Fangfang; Rissanen, Kari; Maran, Flavio; Journal of the American Chemical Society 139 (2017) 4168–4174; doi:10.1021/jacs.7b00568

data_4125890
_publ_section_title
;
 Electrocrystallization of Monolayer-Protected Gold Clusters: Opening the
 Door to Quality, Quantity, and New Structures.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4168
_journal_page_last               4174
_journal_paper_doi               10.1021/jacs.7b00568
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         '0.25(C355 H781 Au100 S71), 0.25(C5 H11 S)'
_chemical_formula_sum            'C90 H198 Au25 S18'
_chemical_formula_weight         6781.71
_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   mixed
_audit_creation_date             2016-10-19
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                69.9940(10)
_cell_angle_beta                 80.9890(10)
_cell_angle_gamma                88.7660(10)
_cell_formula_units_Z            4
_cell_length_a                   16.9880(2)
_cell_length_b                   24.4379(3)
_cell_length_c                   35.2401(4)
_cell_measurement_reflns_used    35767
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0890
_cell_measurement_theta_min      3.4980
_cell_volume                     13569.4(3)
_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 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details
;
  1 omega -111.00  -21.00   0.5000    3.7500
omega____ theta____ kappa____ phi______ frames
    -      -41.6513  -57.0000   30.0000 180

  2 omega  -70.00   31.00   0.5000    3.7500
omega____ theta____ kappa____ phi______ frames
    -      -41.6513   57.0000 -180.0000 202

  3 omega  -96.00   -7.00   0.5000    3.7500
omega____ theta____ kappa____ phi______ frames
    -      -41.6513  125.0000  -90.0000 178

  4 omega  -33.00   55.00   0.5000    3.7500
omega____ theta____ kappa____ phi______ frames
    -       41.6513  -37.0000 -120.0000 176

  5 omega   38.00  116.00   0.5000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -30.0000 156

  6 omega   36.00   90.00   0.5000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  120.0000 108

  7 omega   39.00   95.00   0.5000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -180.0000 112

  8 omega   37.00   86.00   0.5000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -150.0000 98

  9 omega   38.00  144.00   0.5000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000    0.0000 212

 10 omega   37.00   80.00   0.5000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -90.0000 86

 11 omega   83.00  167.00   0.5000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  150.0000 168

 12 omega   37.00  116.00   0.5000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -150.0000 158

 13 omega   32.00  160.00   0.5000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000  -30.0000 256
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0819770000
_diffrn_orient_matrix_UB_12      -0.0080402000
_diffrn_orient_matrix_UB_13      -0.0112525000
_diffrn_orient_matrix_UB_21      0.0146289000
_diffrn_orient_matrix_UB_22      0.0577516000
_diffrn_orient_matrix_UB_23      -0.0363586000
_diffrn_orient_matrix_UB_31      0.0388128000
_diffrn_orient_matrix_UB_32      -0.0332610000
_diffrn_orient_matrix_UB_33      -0.0277836000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            85842
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        66.750
_diffrn_reflns_theta_max         76.963
_diffrn_reflns_theta_min         3.149
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    52.182
_exptl_absorpt_correction_T_max  0.554
_exptl_absorpt_correction_T_min  0.239
_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_density_diffrn    3.320
_exptl_crystal_description
;
;
_exptl_crystal_F_000             12004
_exptl_crystal_size_max          0.2025
_exptl_crystal_size_mid          0.0673
_exptl_crystal_size_min          0.0536
_refine_diff_density_max         5.758
_refine_diff_density_min         -7.157
_refine_diff_density_rms         0.539
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2662
_refine_ls_number_reflns         54196
_refine_ls_number_restraints     959
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1336P)^2^+264.5028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2078
_refine_ls_wR_factor_ref         0.2227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                43783
_reflns_number_total             54196
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b00568_si_003.cif
_cod_data_source_block           au25_sc5_18
_cod_database_code               4125890
_chemical_oxdiff_formula         'C90 H150 Au25 S18'
_reflns_odcompleteness_completeness 99.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8CG-C8DG = C8BG-C8CG = C8BG-C8AG = C8DG-C8EG
 1.53 with sigma of 0.01
 C3C-C3D = C4E-C4D = C4D-C4C = C4B-C4C = C4B-C4A
 1.53 with sigma of 0.01
 C5C-C5D = C5D-C5E = C6C-C6D = C6D-C6E
 1.53 with sigma of 0.01
 C13B-C13A = C13C-C13B = C13D-C13C = C13D-C13E
 1.53 with sigma of 0.01
 C14C-C14D = C14D-C14E
 1.53 with sigma of 0.01
 C18A-C18B = C18B-C18C
 1.53 with sigma of 0.01
 C35B-C35C = C35C-C35D = C35E-C35D = C36D-C36E
 1.53 with sigma of 0.01
 C38B-C38A = C38B-C38C = C38D-C38C = C38D-C38E
 1.53 with sigma of 0.01
 C8AE-C8BE = C8BE-C8CE = C8CE-C8DE = C8DE-C8EE
 1.53 with sigma of 0.01
 C33D-C33C = C33E-C33D = C33C-C33B = C33B-C33A
 1.53 with sigma of 0.01
 C39B-C39C = C39D-C39E
 1.53 with sigma of 0.01
 S28-C28A = S28-C8AE = S34-C34A
 1.83 with sigma of 0.02
 C23C-C23E = C23C-C3AE
 2.54 with sigma of 0.02
 C8BE-S28
 2.8 with sigma of 0.02
 C37B-C37A = C37C-C37B = C37D-C37C = C37E-C37D
 1.53 with sigma of 0.01
 C28A-C28B = C28B-C28C = C28C-C28D = C28D-C28E
 1.53 with sigma of 0.01
 C7DG-C7CG = C7EG-C7DG = C7CG-C7BG = C7BG-C7AG
 1.53 with sigma of 0.01
 C29D-C29E = C32D-C32E
 1.53 with sigma of 0.01
 C24A-C24B = C24B-C24C = C24D-C24C = C24E-C24D = C25D-C25E
 1.53 with sigma of 0.01
 C19B-C19C = C19C-C19D = C19D-C19E = C19B-C9CD = C9CD-C9DD = C9DD-C9ED
 1.53 with sigma of 0.01
 C12D-C12E = C12D-C12C = C12C-C12B = C12B-C12A
 1.53 with sigma of 0.01
 C29C-C29E = C35C-C35E
 2.54 with sigma of 0.02
 C22B-C22C = C23B-C23A = C23C-C23B = C23D-C23C = C23E-C23D
 1.53 with sigma of 0.01
 C3AE-C23B
 1.53 with sigma of 0.01
 H12F-H9DF_$1
 2.2 with sigma of 0.02
 C17A-C17B = C17B-C17C = C17C-C17D = C17D-C17E
 1.53 with sigma of 0.01
 C17C-C17E
 2.54 with sigma of 0.02
 H17I-H34H_$2
 2.2 with sigma of 0.02
 H12C-H12I = H12K-H19K = H19M-H12K = H24J-H9EA = H9EC-H8DD
 2.2 with sigma of 0.02
 H6BB-H8ED_$3
 2.2 with sigma of 0.02
 C8EB-C8DB = C8DB-C8CB = C8CB-C8B
 1.53 with sigma of 0.01
 C8C-C8D = C8D-C8E
 1.53 with sigma of 0.01
 C9B-C9C = C9C-C9D = C9D-C9E = C9B-C9CB = C9CB-C9DB = C9DB-C9EB
 1.53 with sigma of 0.01
 C34A-C34B = C34B-C34C = C34C-C34D = C34D-C34E
 1.53 with sigma of 0.01
 C27B-C27A = C27B-C27C = C27C-C27D = C27D-C27E = C27A-C7BE = C7BE-C7CE = C7CE-
 C7DE = C7DE-C7EE
 1.53 with sigma of 0.01
 H9EC-H8EB
 2.2 with sigma of 0.04
 H9EC-H8EC
 2.2 with sigma of 0.04
 C8AG-C8CG \\sim C8BG-C8DG \\sim C8CG-C8EG
 with sigma of 0.02
 C4E-C4C \\sim C4D-C4B \\sim C4A-C4C
 with sigma of 0.02
 C38A-C38C \\sim C38B-C38D \\sim C38C-C38E
 with sigma of 0.02
 C8AE-C8CE \\sim C8BE-C8DE \\sim C8CE-C8EE
 with sigma of 0.02
 C37C-C37A \\sim C37B-C37D \\sim C37C-C37E
 with sigma of 0.02
 C7AG-C7CG \\sim C7CG-C7EG \\sim C7DG-C7BG
 with sigma of 0.02
 C12E-C12C \\sim C12B-C12D \\sim C12A-C12C
 with sigma of 0.02
 C24A-C24C \\sim C24B-C24D \\sim C24C-C24E
 with sigma of 0.02
 S23B-C3AE \\sim S23-C23A
 with sigma of 0.01
 C8CB-C8EB \\sim C8DB-C8B
 with sigma of 0.02
 C27A-C27C \\sim C27B-C27D \\sim C27C-C27E
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C8AE \\sim C8BE: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.02
Uanis(C38A) \\sim Ueq, Uanis(C38B) \\sim Ueq, Uanis(C15A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(Au82) \\sim Ueq, Uanis(Au81) \\sim Ueq, Uanis(Au66) \\sim Ueq,
Uanis(Au68) \\sim Ueq, Uanis(Au67) \\sim Ueq, Uanis(Au73) \\sim Ueq,
Uanis(Au64) \\sim Ueq, Uanis(Au65) \\sim Ueq, Uanis(Au63) \\sim Ueq,
Uanis(Au62) \\sim Ueq, Uanis(Au77) \\sim Ueq, Uanis(Au69) \\sim Ueq,
Uanis(Au71) \\sim Ueq, Uanis(Au84) \\sim Ueq, Uanis(Au83) \\sim Ueq,
Uanis(Au80) \\sim Ueq, Uanis(Au61) \\sim Ueq, Uanis(Au75) \\sim Ueq,
Uanis(Au85) \\sim Ueq, Uanis(C9E) \\sim Ueq, Uanis(C9DD) \\sim Ueq: with sigma
of 0.003 and sigma for terminal atoms of 0.006
Uanis(C4A) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C4C) \\sim Ueq, Uanis(C3C)
\\sim Ueq, Uanis(C3D) \\sim Ueq, Uanis(C3E) \\sim Ueq, Uanis(C2C) \\sim Ueq,
Uanis(C2D) \\sim Ueq, Uanis(C2E) \\sim Ueq, Uanis(C5D) \\sim Ueq, Uanis(C8D)
\\sim Ueq, Uanis(C8E) \\sim Ueq, Uanis(C8EB) \\sim Ueq, Uanis(C8DB) \\sim Ueq,
Uanis(C8CB) \\sim Ueq, Uanis(C8C) \\sim Ueq, Uanis(C15E) \\sim Ueq, Uanis(C16C)
\\sim Ueq, Uanis(C16D) \\sim Ueq, Uanis(C16B) \\sim Ueq, Uanis(C14E) \\sim Ueq,
Uanis(C13B) \\sim Ueq, Uanis(C13C) \\sim Ueq, Uanis(C13D) \\sim Ueq,
Uanis(C17C) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C17D) \\sim Ueq,
Uanis(C12C) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C19E) \\sim Ueq,
Uanis(C9ED) \\sim Ueq, Uanis(C19C) \\sim Ueq, Uanis(C35D) \\sim Ueq,
Uanis(C8AG) \\sim Ueq, Uanis(C7BG) \\sim Ueq, Uanis(C7AG) \\sim Ueq,
Uanis(C37C) \\sim Ueq, Uanis(C37D) \\sim Ueq, Uanis(C37E) \\sim Ueq,
Uanis(C39B) \\sim Ueq, Uanis(C39D) \\sim Ueq, Uanis(C7CG) \\sim Ueq,
Uanis(C38E) \\sim Ueq, Uanis(C21C) \\sim Ueq, Uanis(C21D) \\sim Ueq,
Uanis(C21E) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C37B) \\sim Ueq,
Uanis(C32B) \\sim Ueq, Uanis(C32E) \\sim Ueq, Uanis(C28B) \\sim Ueq,
Uanis(C27A) \\sim Ueq, Uanis(C27B) \\sim Ueq, Uanis(C7BE) \\sim Ueq, Uanis(C9D)
\\sim Ueq, Uanis(C33D) \\sim Ueq, Uanis(C6C) \\sim Ueq, Uanis(C6D) \\sim Ueq,
Uanis(C6E) \\sim Ueq, Uanis(C11D) \\sim Ueq, Uanis(C11E) \\sim Ueq, Uanis(C12B)
\\sim Ueq, Uanis(C23C) \\sim Ueq, Uanis(C24C) \\sim Ueq, Uanis(C26D) \\sim Ueq,
Uanis(C26E) \\sim Ueq, Uanis(C33E) \\sim Ueq, Uanis(C36D) \\sim Ueq,
Uanis(C36E) \\sim Ueq, Uanis(C38D) \\sim Ueq, Uanis(C7EG) \\sim Ueq,
Uanis(C27D) \\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(C23B) \\sim Ueq,
Uanis(C23D) \\sim Ueq, Uanis(C34B) \\sim Ueq, Uanis(C25E) \\sim Ueq,
Uanis(C11B) \\sim Ueq, Uanis(C9DB) \\sim Ueq, Uanis(C8DG) \\sim Ueq,
Uanis(C8CG) \\sim Ueq, Uanis(C28D) \\sim Ueq, Uanis(C7EE) \\sim Ueq,
Uanis(C28C) \\sim Ueq, Uanis(C7DE) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C8BG) \\sim Ueq, Uanis(C28E) \\sim Ueq, Uanis(C5E) \\sim Ueq, Uanis(C25D)
\\sim Ueq, Uanis(C7DG) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C29E) \\sim Ueq,
Uanis(C34C) \\sim Ueq, Uanis(C35C) \\sim Ueq, Uanis(C39E) \\sim Ueq,
Uanis(C8CE) \\sim Ueq, Uanis(C8DE) \\sim Ueq, Uanis(C8EE) \\sim Ueq,
Uanis(C29D) \\sim Ueq, Uanis(C7E) \\sim Ueq, Uanis(C12E) \\sim Ueq, Uanis(C4E)
\\sim Ueq, Uanis(C23E) \\sim Ueq, Uanis(C27C) \\sim Ueq, Uanis(C35E) \\sim Ueq,
Uanis(C24A) \\sim Ueq, Uanis(C8EG) \\sim Ueq, Uanis(C9C) \\sim Ueq, Uanis(S34)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(S38B) = Uanis(S38)
Uanis(C1D) = Uanis(C4D) = Uanis(C23D)
Uanis(C2E) = Uanis(C8E) = Uanis(C8EB)
Uanis(C3AE) = Uanis(C23A)
Uanis(C7CE) = Uanis(C27C)
Uanis(C7DG) = Uanis(C38C) = Uanis(C38D)
Uanis(C8CG) = Uanis(C39C)
Uanis(C8EG) = Uanis(C39E)
Uanis(C9ED) = Uanis(C37E)
Uanis(C9CD) = Uanis(C19C)
Uanis(C9DD) = Uanis(C19D)
Uanis(C11C) = Uanis(C34C)
Uanis(C11D) = Uanis(C12D) = Uanis(C32D) = Uanis(C34D)
Uanis(C13E) = Uanis(C21E)
Uanis(C17C) = Uanis(C33C)
Uanis(C17D) = Uanis(C33D)
Uanis(C25E) = Uanis(C31E)
Uanis(C26D) = Uanis(C29D)
Uanis(C35E) = Uanis(C36E)
Uanis(Au31) = Uanis(Au65)
Uanis(Au28) = Uanis(Au62)
Uanis(C8D) = Uanis(C8DB) = Uanis(C9D) = Uanis(C9DB)
Uanis(C9E) = Uanis(C27E) = Uanis(C24D)
Uanis(C9EB) = Uanis(C6E)
Uanis(C26E) = Uanis(C29E)
Uanis(C11E) = Uanis(C12E) = Uanis(C32E) = Uanis(C34E)
Uanis(C7EE) = Uanis(C14E) = Uanis(C15E) = Uanis(C17E) = Uanis(C28C) =
Uanis(C28D) = Uanis(C28E) = Uanis(C33E)
Uanis(C1E) = Uanis(C4E) = Uanis(C23E) = Uanis(C7E)
4. Others
 Fixed Sof: Au27(0.88) Au28(0.88) Au29(0.88) Au30(0.88) Au31(0.88) Au32(0.88)
 Au33(0.88) Au34(0.88) Au35(0.88) Au36(0.88) Au37(0.88) Au38(0.88) Au39(0.88)
 Au40(0.88) Au41(0.88) Au42(0.88) Au43(0.88) Au44(0.88) Au45(0.88) Au46(0.88)
 Au47(0.88) Au48(0.88) Au49(0.88) Au50(0.88) Au51(0.88) Au61(0.12) Au62(0.12)
 Au63(0.12) Au64(0.12) Au65(0.12) Au66(0.12) Au67(0.12) Au68(0.12) Au69(0.12)
 Au70(0.12) Au71(0.12) Au72(0.12) Au73(0.12) Au74(0.12) Au75(0.12) Au76(0.12)
 Au77(0.12) Au78(0.12) Au79(0.12) Au80(0.12) Au81(0.12) Au82(0.12) Au83(0.12)
 Au84(0.12) Au85(0.12) C3AE(0.3) H3AC(0.3) H3AD(0.3) C7AG(0.5) H7AC(0.5)
 H7AD(0.5) C7BE(0.5) H7BC(0.5) H7BD(0.5) C7BG(0.5) H7BE(0.5) H7BF(0.5)
 C7CE(0.5) H7CC(0.5) H7CD(0.5) C7CG(0.5) H7CE(0.5) H7CF(0.5) C7DE(0.5)
 H7DC(0.5) H7DD(0.5) C7DG(0.5) H7DE(0.5) H7DF(0.5) C7EE(0.5) H7ED(0.5)
 H7EE(0.5) H7EF(0.5) C7EG(0.5) H7EG(0.5) H7EH(0.5) H7EI(0.5) C8AE(0.5)
 H8AC(0.5) H8AD(0.5) H8BA(0.5) H8BB(0.5) H8BC(0.5) H8BD(0.5) C8BE(0.5)
 H8BE(0.5) H8BF(0.5) C8C(0.5) H8CA(0.5) H8CB(0.5) C8CB(0.5) H8CC(0.5) H8CD(0.5)
 C8CE(0.5) H8CE(0.5) H8CF(0.5) C8D(0.5) H8DA(0.5) H8DB(0.5) C8DB(0.5) H8DC(0.5)
 H8DD(0.5) C8DE(0.5) H8DE(0.5) H8DF(0.5) C8E(0.5) H8EA(0.5) H8EB(0.5) H8EC(0.5)
 C8EB(0.5) H8ED(0.5) H8EE(0.5) H8EF(0.5) C8EE(0.5) H8EG(0.5) H8EH(0.5)
 H8EI(0.5) H9BA(0.5) H9BB(0.5) H9BC(0.5) H9BD(0.5) C9C(0.5) H9CA(0.5) H9CB(0.5)
 C9CB(0.5) H9CC(0.5) H9CD(0.5) C9CD(0.5) H9CE(0.5) H9CF(0.5) C9D(0.5) H9DA(0.5)
 H9DB(0.5) C9DB(0.5) H9DC(0.5) H9DD(0.5) C9DD(0.5) H9DE(0.5) H9DF(0.5) C9E(0.5)
 H9EA(0.5) H9EB(0.5) H9EC(0.5) C9EB(0.5) H9ED(0.5) H9EE(0.5) H9EF(0.5)
 C9ED(0.5) H9EG(0.5) H9EH(0.5) H9EI(0.5) H19E(0.5) H19F(0.5) H19C(0.5)
 H19D(0.5) C19C(0.5) H19G(0.5) H19H(0.5) C19D(0.5) H19I(0.5) H19J(0.5)
 C19E(0.5) H19K(0.5) H19L(0.5) H19M(0.5) C23A(0.7) H23A(0.7) H23B(0.7)
 H23C(0.7) H23D(0.7) H23E(0.3) H23F(0.3) H27C(0.5) H27D(0.5) H27A(0.5)
 H27B(0.5) C27B(0.5) H27E(0.5) H27F(0.5) C27C(0.5) H27G(0.5) H27H(0.5)
 C27D(0.5) H27I(0.5) H27J(0.5) C27E(0.5) H27K(0.5) H27L(0.5) H27M(0.5)
 C28A(0.5) H28A(0.5) H28B(0.5) C28B(0.5) H28C(0.5) H28D(0.5) C28C(0.5)
 H28E(0.5) H28F(0.5) C28D(0.5) H28G(0.5) H28H(0.5) C28E(0.5) H28I(0.5)
 H28J(0.5) H28K(0.5) C37A(0.5) H37A(0.5) H37B(0.5) C37B(0.5) H37C(0.5)
 H37D(0.5) C37C(0.5) H37E(0.5) H37F(0.5) C37D(0.5) H37G(0.5) H37H(0.5)
 C37E(0.5) H37I(0.5) H37J(0.5) H37K(0.5) C38A(0.5) H38A(0.5) H38B(0.5)
 C38B(0.5) H38C(0.5) H38D(0.5) C38C(0.5) H38E(0.5) H38F(0.5) C38D(0.5)
 H38G(0.5) H38H(0.5) C38E(0.5) H38I(0.5) H38J(0.5) H38K(0.5) S23(0.7) S23B(0.3)
 S37(0.5) S37B(0.5) S38(0.5) C8AG(0.5) H8AE(0.5) H8AF(0.5) C8BG(0.5) H8BG(0.5)
 H8BH(0.5) C8CG(0.5) H8CG(0.5) H8CH(0.5) C8DG(0.5) H8DG(0.5) H8DH(0.5)
 C8EG(0.5) H8EJ(0.5) H8EK(0.5) H8EL(0.5) S38B(0.5)
5.a Riding coordinates:
 C1E(H1EA,H1EB,H1EC), C7EE(H7ED,H7EE,H7EF), C7EG(H7EG,H7EH,H7EI), C8EB(H8ED,
 H8EE,H8EF), C9EB(H9ED,H9EE,H9EF), C9ED(H9EG,H9EH,H9EI), C11E(H11I,H11J,H11K),
 C17E(H17I,H17J,H17K), C21E(H21I,H21J,H21K), C26E(H26I,H26J,H26K), C27E(H27K,
 H27L,H27M), C28E(H28I,H28J,H28K), C29E(H29I,H29J,H29K), C34E(H34I,H34J,H34K),
 C37E(H37I,H37J,H37K), C8EG(H8EJ,H8EK,H8EL)
5.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C2A(H2AA,
 H2AB), C2B(H2BA,H2BB), C2C(H2CA,H2CB), C2D(H2DA,H2DB), C3A(H3AA,H3AB),
 C3AE(H3AC,H3AD), C3B(H3BA,H3BB), C3C(H3CA,H3CB), C3D(H3DA,H3DB), C4A(H4AA,
 H4AB), C4B(H4BA,H4BB), C4C(H4CA,H4CB), C4D(H4DA,H4DB), C5A(H5AA,H5AB),
 C5B(H5BA,H5BB), C5C(H5CA,H5CB), C5D(H5DA,H5DB), C6A(H6AA,H6AB), C6B(H6BA,H6BB),
  C6C(H6CA,H6CB), C6D(H6DA,H6DB), C7A(H7AA,H7AB), C7AG(H7AC,H7AD), C7B(H7BA,
 H7BB), C7BE(H7BC,H7BD), C7BG(H7BE,H7BF), C7C(H7CA,H7CB), C7CE(H7CC,H7CD),
 C7CG(H7CE,H7CF), C7D(H7DA,H7DB), C7DE(H7DC,H7DD), C7DG(H7DE,H7DF), C8A(H8AA,
 H8AB), C8AE(H8AC,H8AD), C8B(H8BA,H8BB), C8B(H8BC,H8BD), C8BE(H8BE,H8BF),
 C8C(H8CA,H8CB), C8CB(H8CC,H8CD), C8CE(H8CE,H8CF), C8D(H8DA,H8DB), C8DB(H8DC,
 H8DD), C8DE(H8DE,H8DF), C9A(H9AA,H9AB), C9B(H9BA,H9BB), C9B(H9BC,H9BD),
 C9C(H9CA,H9CB), C9CB(H9CC,H9CD), C9CD(H9CE,H9CF), C9D(H9DA,H9DB), C9DB(H9DC,
 H9DD), C9DD(H9DE,H9DF), C11A(H11A,H11B), C11B(H11C,H11D), C11C(H11E,H11F),
 C11D(H11G,H11H), C12A(H12A,H12B), C12B(H12C,H12D), C12C(H12E,H12F), C12D(H12G,
 H12H), C13A(H13A,H13B), C13B(H13C,H13D), C13C(H13E,H13F), C13D(H13G,H13H),
 C14A(H14A,H14B), C14B(H14C,H14D), C14C(H14E,H14F), C14D(H14G,H14H), C15A(H15A,
 H15B), C15B(H15C,H15D), C15C(H15E,H15F), C15D(H15G,H15H), C16A(H16A,H16B),
 C16B(H16C,H16D), C16C(H16E,H16F), C16D(H16G,H16H), C17A(H17A,H17B), C17B(H17C,
 H17D), C17C(H17E,H17F), C17D(H17G,H17H), C18A(H18A,H18B), C18B(H18C,H18D),
 C18C(H18E,H18F), C18D(H18G,H18H), C19A(H19A,H19B), C19B(H19E,H19F), C19B(H19C,
 H19D), C19C(H19G,H19H), C19D(H19I,H19J), C21A(H21A,H21B), C21B(H21C,H21D),
 C21C(H21E,H21F), C21D(H21G,H21H), C22A(H22A,H22B), C22B(H22C,H22D), C22C(H22E,
 H22F), C22D(H22G,H22H), C23A(H23A,H23B), C23B(H23C,H23D), C23B(H23E,H23F),
 C23C(H23G,H23H), C23D(H23I,H23J), C24A(H24A,H24B), C24B(H24C,H24D), C24C(H24E,
 H24F), C24D(H24G,H24H), C25A(H25A,H25B), C25B(H25C,H25D), C25C(H25E,H25F),
 C25D(H25G,H25H), C26A(H26A,H26B), C26B(H26C,H26D), C26C(H26E,H26F), C26D(H26G,
 H26H), C27A(H27C,H27D), C27A(H27A,H27B), C27B(H27E,H27F), C27C(H27G,H27H),
 C27D(H27I,H27J), C28A(H28A,H28B), C28B(H28C,H28D), C28C(H28E,H28F), C28D(H28G,
 H28H), C29A(H29A,H29B), C29B(H29C,H29D), C29C(H29E,H29F), C29D(H29G,H29H),
 C31A(H31A,H31B), C31B(H31C,H31D), C31C(H31E,H31F), C31D(H31G,H31H), C32A(H32A,
 H32B), C32B(H32C,H32D), C32C(H32E,H32F), C32D(H32G,H32H), C33A(H33A,H33B),
 C33B(H33C,H33D), C33C(H33E,H33F), C33D(H33G,H33H), C34A(H34A,H34B), C34B(H34C,
 H34D), C34C(H34E,H34F), C34D(H34G,H34H), C35A(H35A,H35B), C35B(H35C,H35D),
 C35C(H35E,H35F), C35D(H35G,H35H), C36A(H36A,H36B), C36B(H36C,H36D), C36C(H36E,
 H36F), C36D(H36G,H36H), C37A(H37A,H37B), C37B(H37C,H37D), C37C(H37E,H37F),
 C37D(H37G,H37H), C38A(H38A,H38B), C38B(H38C,H38D), C38C(H38E,H38F), C38D(H38G,
 H38H), C39A(H39A,H39B), C39B(H39C,H39D), C39C(H39E,H39F), C39D(H39G,H39H),
 C8AG(H8AE,H8AF), C8BG(H8BG,H8BH), C8CG(H8CG,H8CH), C8DG(H8DG,H8DH)
5.c Idealised Me refined as rotating group:
 C2E(H2EA,H2EB,H2EC), C3E(H3EA,H3EB,H3EC), C4E(H4EA,H4EB,H4EC), C5E(H5EA,H5EB,
 H5EC), C6E(H6EA,H6EB,H6EC), C7E(H7EA,H7EB,H7EC), C8E(H8EA,H8EB,H8EC),
 C8EE(H8EG,H8EH,H8EI), C9E(H9EA,H9EB,H9EC), C12E(H12I,H12J,H12K), C13E(H13I,
 H13J,H13K), C14E(H14I,H14J,H14K), C15E(H15I,H15J,H15K), C16E(H16I,H16J,H16K),
 C18E(H18I,H18J,H18K), C19E(H19K,H19L,H19M), C22E(H22I,H22J,H22K), C23E(H23K,
 H23L,H23M), C24E(H24I,H24J,H24K), C25E(H25I,H25J,H25K), C31E(H31I,H31J,H31K),
 C32E(H32I,H32J,H32K), C33E(H33I,H33J,H33K), C35E(H35I,H35J,H35K), C36E(H36I,
 H36J,H36K), C38E(H38I,H38J,H38K), C39E(H39I,H39J,H39K)
;
_shelx_res_checksum              75173
_shelx_hkl_checksum              75797
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'