Variation of guest selectivity within [Fe4L4](8+) tetrahedral cages through subtle modification of the face-capping ligand.
Ferguson, Alan; Staniland, Robert W.; Fitchett, Christopher M.; Squire, Marie A.; Williamson, Bryce E.; Kruger, Paul E.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14550–14553; doi:10.1039/c4dt02337d

data_7032102
_publ_section_title
;
 Variation of guest selectivity within [Fe4L4](8+) tetrahedral cages
 through subtle modification of the face-capping ligand.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14550
_journal_page_last               14553
_journal_paper_doi               10.1039/c4dt02337d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'2(C168 H120 Fe4 N24 O12), 16(C2 F6 N O4 S2), 46.17(C2 H3 N), 6.5(H2 O)'
_chemical_formula_sum            'C460.34 H391.51 F96 Fe8 N110.17 O94.5 S32'
_chemical_formula_weight         12275.75
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2013-06-17
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 113.394(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   44.5214(9)
_cell_length_b                   27.5022(3)
_cell_length_c                   46.4109(9)
_cell_measurement_reflns_used    25265
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      72.3360
_cell_measurement_theta_min      3.1700
_cell_volume                     52155.8(18)
_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
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean 5.3250
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9651
_diffrn_measurement_details
;
  1 omega  -88.00   -2.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.9063  125.0000 -120.0000 86
 
  2 omega -116.00  -19.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.9063  -37.0000  -60.0000 97
 
  3 omega -110.00  -78.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000 -125.0000   90.0000 32
 
  4 omega -111.00  -85.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000 -125.0000   30.0000 26
 
  5 omega   28.00  156.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -15.0000  120.0000 128
 
  6 omega   81.00  107.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801 -125.0000 -120.0000 26
 
  7 omega  134.00  173.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  125.0000 -180.0000 39
 
  8 omega   35.00   99.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -45.0000  -60.0000 64
 
  9 omega   33.00   70.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -45.0000  -90.0000 37
 
 10 omega   31.00   83.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801  -30.0000    0.0000 52
 
 11 omega  138.00  165.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801   15.0000 -180.0000 27
 
 12 omega   72.00  133.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7801   15.0000 -180.0000 61
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0318272000
_diffrn_orient_matrix_UB_12      -0.0250628000
_diffrn_orient_matrix_UB_13      0.0219455000
_diffrn_orient_matrix_UB_21      -0.0154464000
_diffrn_orient_matrix_UB_22      -0.0101497000
_diffrn_orient_matrix_UB_23      0.0237776000
_diffrn_orient_matrix_UB_31      -0.0130526000
_diffrn_orient_matrix_UB_32      -0.0490787000
_diffrn_orient_matrix_UB_33      -0.0161272000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.1245
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            186248
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.089
_diffrn_reflns_theta_min         5.553
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.990
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83742
_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            purple
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       block
_exptl_crystal_F_000             20755
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         2.155
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5155
_refine_ls_number_reflns         88721
_refine_ls_number_restraints     243
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1963
_refine_ls_R_factor_gt           0.1293
_refine_ls_shift/su_max          0.007
_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          0.3343
_refine_ls_wR_factor_ref         0.3736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                36883
_reflns_number_total             88721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02337d2.cif
_cod_data_source_block           '[BF4@1]'
_cod_depositor_comments
'Adding full bibliography for 7032102--7032104.cif.'
_cod_original_cell_volume        52156.0(18)
_cod_database_code               7032102
_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
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C700-F1Q
 1.3 with sigma of 0.02
 C700-F1D
 1.3 with sigma of 0.02
 C700-F39
 1.3 with sigma of 0.02
 C454-S47
 1.7 with sigma of 0.02
 C454-F510
 1.3 with sigma of 0.02
 C454-F593
 1.3 with sigma of 0.02
 C454-F733
 1.3 with sigma of 0.02
 C750-S11
 1.7 with sigma of 0.02
 C750-F7
 1.3 with sigma of 0.02
 C750-F14
 1.3 with sigma of 0.02
 C750-F11
 1.3 with sigma of 0.02
 C600-F12
 1.3 with sigma of 0.02
 C600-F47
 1.3 with sigma of 0.02
 C600-F1I
 1.3 with sigma of 0.02
 S347-O4G
 1.4 with sigma of 0.02
 C850-F43
 1.3 with sigma of 0.02
 F5K-C850
 1.3 with sigma of 0.02
 C850-F1A
 1.3 with sigma of 0.02
 S347-C850
 1.7 with sigma of 0.02
 N4J-C4Q
 1.15 with sigma of 0.02
 N4-S347
 1.575 with sigma of 0.02
 O17-S16
 1.4 with sigma of 0.02
 S16-O1Q
 1.4 with sigma of 0.02
 C4Y-F1H
 1.3 with sigma of 0.02
 C4Y-F37
 1.3 with sigma of 0.02
 C19-F1J
 1.3 with sigma of 0.02
 C19-F2M
 1.3 with sigma of 0.02
 S21-O1T
 1.4 with sigma of 0.02
 S21-O20
 1.4 with sigma of 0.02
 S14-O408
 1.4 with sigma of 0.02
 S14-O5
 1.4 with sigma of 0.02
 C4Y-F1E
 1.3 with sigma of 0.02
 C4Y-F436
 1.3 with sigma of 0.02
 F1N-C4Y
 1.3 with sigma of 0.02
 FNT7-C4Y
 1.3 with sigma of 0.02
 O10-S13
 1.4 with sigma of 0.02
 S13-O408
 1.4 with sigma of 0.02
 C19-F1M
 1.3 with sigma of 0.02
 S39-O2Q
 1.4 with sigma of 0.02
 S39-O9
 1.4 with sigma of 0.02
 S39-C1E
 1.8 with sigma of 0.02
 F1F-C1E
 1.3 with sigma of 0.02
 C1E-F15
 1.3 with sigma of 0.02
 C1E-F457
 1.3 with sigma of 0.02
 N14-S39
 1.575 with sigma of 0.02
 S1D-O449
 1.4 with sigma of 0.02
 C600-S1D
 1.8 with sigma of 0.02
 S1D-N14
 1.575 with sigma of 0.02
 O1P-S1D
 1.4 with sigma of 0.02
 N2N-C58
 1.15 with sigma of 0.02
 C1R-S17
 1.7 with sigma of 0.02
 C1R-F5
 1.3 with sigma of 0.02
 C1R-F2
 1.3 with sigma of 0.02
 FNT8-C1R
 1.3 with sigma of 0.02
 S18-CNT8
 1.7 with sigma of 0.02
 CNT8-F2
 1.3 with sigma of 0.02
 CNT8-F5
 1.3 with sigma of 0.02
 F1P-CNT8
 1.3 with sigma of 0.02
 C1B-C58
 1.45 with sigma of 0.02
 C1B-C4Q
 1.45 with sigma of 0.02
 O1S-S347
 1.4 with sigma of 0.02
 C800-S63
 1.7 with sigma of 0.02
 C1Z-F8
 1.3 with sigma of 0.02
 C1Z-F6
 1.3 with sigma of 0.02
 C1Z-F13
 1.3 with sigma of 0.02
 C800-F3T
 1.3 with sigma of 0.02
 C800-F3L
 1.3 with sigma of 0.02
 C800-F1C
 1.3 with sigma of 0.02
 C900-F1G
 1.3 with sigma of 0.02
 C900-F33
 1.3 with sigma of 0.02
 C900-F18
 1.3 with sigma of 0.02
 C700-S31
 1.7 with sigma of 0.02
 S166-C900
 1.7 with sigma of 0.02
 N884-S166
 1.6 with sigma of 0.02
 N884-S31
 1.6 with sigma of 0.02
 S166-O1K
 1.4 with sigma of 0.02
 S166-O1O
 1.4 with sigma of 0.02
 S31-O1J
 1.4 with sigma of 0.02
 S31-O1I
 1.4 with sigma of 0.02
 C38-F20
 1.3 with sigma of 0.02
 C38-F17
 1.3 with sigma of 0.02
 C38-F1U
 1.3 with sigma of 0.02
 O1L-S25
 1.4 with sigma of 0.02
 S25-C38
 1.7 with sigma of 0.02
 S25-O1D
 1.4 with sigma of 0.02
 C1O-F4
 1.3 with sigma of 0.02
 C1O-F30
 1.3 with sigma of 0.02
 F1-C1O
 1.3 with sigma of 0.02
 C1O-S12
 1.7 with sigma of 0.02
 C4L-S20
 1.7 with sigma of 0.02
 C4L-F3
 1.3 with sigma of 0.02
 C4L-F441
 1.3 with sigma of 0.02
 C4L-F38
 1.3 with sigma of 0.02
 C6-F32
 1.3 with sigma of 0.02
 F28-C6
 1.3 with sigma of 0.02
 C6-F34
 1.3 with sigma of 0.02
 S38-O3S
 1.4 with sigma of 0.02
 S38-O2D
 1.4 with sigma of 0.02
 C3-F1B
 1.3 with sigma of 0.02
 C3-F5I
 1.3 with sigma of 0.02
 C3-F1K
 1.3 with sigma of 0.02
 C3-S38
 1.7 with sigma of 0.02
 C3-F5I
 1.3 with sigma of 0.02
 C3-F1B
 1.3 with sigma of 0.02
 C3-F1K
 1.3 with sigma of 0.02
 S38-C3
 1.7 with sigma of 0.02
 S38-N7
 1.575 with sigma of 0.02
 C2O-F22
 1.3 with sigma of 0.02
 C2O-F9
 1.3 with sigma of 0.02
 C2O-F445
 1.3 with sigma of 0.02
 C2O-S10
 1.7 with sigma of 0.02
 S7-O13
 1.4 with sigma of 0.02
 S7-O1B
 1.4 with sigma of 0.02
 N4-S7
 1.575 with sigma of 0.02
 C1-S7
 1.7 with sigma of 0.02
 C1-F1O
 1.3 with sigma of 0.02
 C1-F19
 1.3 with sigma of 0.02
 C1-F16
 1.3 with sigma of 0.02
 C1-F1L
 1.3 with sigma of 0.02
 C1-F10
 1.3 with sigma of 0.02
 C1-F1T
 1.3 with sigma of 0.02
 C6-S15
 1.7 with sigma of 0.02
 S15-O1Y
 1.4 with sigma of 0.02
 S15-O4
 1.4 with sigma of 0.02
 S15-N7
 1.575 with sigma of 0.02
 F1Q-F1D
 2.15 with sigma of 0.005
 F1Q-F39
 2.15 with sigma of 0.005
 F39-F1D
 2.15 with sigma of 0.005
 F11-F14
 2.15 with sigma of 0.04
 F11-F7
 2.15 with sigma of 0.04
 F7-F14
 2.15 with sigma of 0.04
 F12-F47
 2.15 with sigma of 0.04
 F12-F1I
 2.15 with sigma of 0.04
 F1I-F47
 2.15 with sigma of 0.04
 F1G-F33
 2.15 with sigma of 0.04
 F1G-F18
 2.15 with sigma of 0.04
 F18-F33
 2.15 with sigma of 0.04
 F5K-F43
 2.15 with sigma of 0.04
 F43-F1A
 2.15 with sigma of 0.04
 F1A-F5K
 2.15 with sigma of 0.04
 S347-F43
 2.6 with sigma of 0.04
 S347-F5K
 2.6 with sigma of 0.04
 S347-F1A
 2.6 with sigma of 0.04
 F16-F1O
 2.15 with sigma of 0.01
 F1O-F10
 2.15 with sigma of 0.01
 F16-F10
 2.15 with sigma of 0.01
 F1H-F37
 2.15 with sigma of 0.04
 F1J-F2M
 2.15 with sigma of 0.04
 F37-F436
 2.15 with sigma of 0.04
 F436-F1H
 2.15 with sigma of 0.04
 F1E-F1N
 2.15 with sigma of 0.04
 FNT7-F1E
 2.15 with sigma of 0.04
 FNT7-F1N
 2.15 with sigma of 0.04
 F19-F1L
 2.15 with sigma of 0.01
 F1L-F1T
 2.15 with sigma of 0.04
 F19-F1T
 2.15 with sigma of 0.04
 F1J-F1M
 2.15 with sigma of 0.04
 F1M-F2M
 2.15 with sigma of 0.04
 F1F-F15
 2.15 with sigma of 0.04
 F15-F457
 2.15 with sigma of 0.04
 F1F-F457
 2.15 with sigma of 0.04
 F47-S1D
 2.6 with sigma of 0.02
 S1D-F12
 2.6 with sigma of 0.02
 S1D-F1I
 2.6 with sigma of 0.005
 F5-F2
 2.15 with sigma of 0.04
 F2-F1P
 2.15 with sigma of 0.04
 F5-F1P
 2.15 with sigma of 0.04
 FNT8-F5
 2.15 with sigma of 0.04
 FNT8-F2
 2.15 with sigma of 0.04
 C1B-N2N
 2.6 with sigma of 0.04
 F1C-F3T
 2.15 with sigma of 0.04
 F1C-F3L
 2.15 with sigma of 0.04
 F3L-F3T
 2.15 with sigma of 0.04
 F13-F8
 2.15 with sigma of 0.04
 F13-F6
 2.15 with sigma of 0.04
 F8-F6
 2.15 with sigma of 0.04
 S31-F39
 2.6 with sigma of 0.005
 S31-F1Q
 2.6 with sigma of 0.005
 S31-F1D
 2.6 with sigma of 0.005
 C38-O1L
 2.5 with sigma of 0.04
 F441-F3
 2.15 with sigma of 0.04
 F3-F38
 2.15 with sigma of 0.04
 F38-F441
 2.15 with sigma of 0.04
 F4-F30
 2.15 with sigma of 0.04
 F4-F1
 2.15 with sigma of 0.04
 F1-F30
 2.15 with sigma of 0.04
 F28-F34
 2.15 with sigma of 0.04
 F34-F32
 2.15 with sigma of 0.04
 F28-F32
 2.15 with sigma of 0.04
 S38-F5I
 2.6 with sigma of 0.04
 S38-F1B
 2.6 with sigma of 0.04
 S38-F1K
 2.6 with sigma of 0.04
 F5I-F1K
 2.15 with sigma of 0.04
 F1B-F5I
 2.15 with sigma of 0.04
 F1B-F1K
 2.15 with sigma of 0.04
 F5I-F1K
 2.15 with sigma of 0.04
 F5I-F1B
 2.15 with sigma of 0.04
 F1B-F1K
 2.15 with sigma of 0.04
 F1K-S38
 2.6 with sigma of 0.04
 F1T-S7
 2.6 with sigma of 0.04
 S38-S15
 2.8 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C572 \\sim C654 \\sim C582 \\sim C578: within 1.7A with sigma of 0.04 and sigma
Uanis(C2O) \\sim Ueq, Uanis(F445) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F9) \\s
Uiso(C4L) = Uiso(F441) = Uiso(F38) = Uiso(F3)
Uiso(S11) = Uiso(O8) = Uiso(C750) = Uiso(O1C) = Uiso(F7) = Uiso(F14) = Uiso(F11)
Uiso(S1D) = Uiso(O449) = Uiso(F47) = Uiso(C600) = Uiso(F12) = Uiso(F1I) = Uiso(N
Uiso(C1R) = Uiso(FNT8) = Uiso(S17) = Uiso(O1H)
Uiso(F2) = Uiso(F5)
Uiso(S63) = Uiso(S36) = Uiso(N670) = Uiso(O1F) = Uiso(F13) = Uiso(O1G) = Uiso(C1
Uiso(O1I) = Uiso(C700) = Uiso(F39) = Uiso(F1D) = Uiso(F1Q) = Uiso(S31) = Uiso(O1
Uiso(O1D) = Uiso(S25) = Uiso(O1L) = Uiso(C38) = Uiso(F17) = Uiso(F1U) = Uiso(F20
Uiso(C1O) = Uiso(F4) = Uiso(F30) = Uiso(F1)
Uiso(O1B) = Uiso(O13) = Uiso(F16) = Uiso(F1L) = Uiso(F10) = Uiso(F1T) = Uiso(F1O
Uiso(N7) = Uiso(C6) = Uiso(O4) = Uiso(O1Y) = Uiso(F28) = Uiso(F32) = Uiso(F34) =
4. Others
 Fixed Sof: S2(0.45) S9(0.5) S67(0.5) O121(0.5) O175(0.5) F337(0.5) F380(0.5)
 S13(0.66666) S21(0.66666) S264(0.33333) F436(0.66666) N614(0.66666)
 S14(0.33333) O10(0.66666) F19(0.4) F29(0.5) F37(0.66666) F1E(0.33333) F16(0.6)
 O20(0.66666) H1BA(0.5) H1BB(0.5) H1BC(0.5) H1BD(0.5) H1BE(0.5) H1BF(0.5)
 O5(0.33333) F10(0.6) F1H(0.66666) N1I(0.66666) S33(0.55) O1T(0.66666)
 C2H(0.66666) H2HA(0.66666) H2HB(0.66666) H2HC(0.66666) C2J(0.5) N2K(0.33333)
 F2M(0.5) N2N(0.5) O2Y(0.33333) C3H(0.66666) O3R(0.5) N4J(0.5) C4Q(0.5)
 O51(0.5) C58(0.5) F1L(0.4) F1T(0.4) F1O(0.6) C19(0.5) O1X(0.33333) F1J(0.5)
 F1M(0.5) F1N(0.33333) FNT7(0.33333) S17(0.5) S18(0.5) O1A(0.5) O1H(0.5)
 F1P(0.5) C1R(0.5) FNT8(0.5) CNT8(0.5)
5.a Me refined with riding coordinates:
 C266(H26A,H26B,H26C), C585(H58A,H58B,H58C), C421(H42A,H42B,H42C), C549(H54A,
 H54B,H54C), C536(H53A,H53B,H53C), C468(H46A,H46B,H46C), C12(H12A,H12B,H12C),
 C1B(H1BA,H1BB,H1BC), C1B(H1BD,H1BE,H1BF), C1J(H1JA,H1JB,H1JC), C1P(H1PA,H1PB,
 H1PC), C2H(H2HA,H2HB,H2HC), C16(H16A,H16B,H16C), C3W(H3WA,H3WB,H3WC)
5.b Aromatic/amide H refined with riding coordinates:
 C48(H48), C50(H50), C53(H53), C73(H73), C75(H75), C77(H77), C80(H80),
 C86(H86), C96(H96), C98(H98), C114(H114), C115(H115), C117(H117), C127(H127),
 C129(H129), C134(H134), C145(H145), C146(H146), C147(H147), C149(H149),
 C150(H150), C151(H151), C158(H158), C159(H159), C160(H160), C162(H162),
 C165(H165), C170(H170), C177(H177), C182(H182), C184(H184), C185(H185),
 C191(H191), C207(H207), C208(H208), C210(H210), C217(H217), C218(H218),
 C233(H233), C234(H234), C237(H237), C241(H241), C244(H244), C245(H245),
 C246(H246), C248(H248), C253(H253), C256(H256), C258(H258), C262(H262),
 C265(H265), C275(H275), C285(H285), C288(H288), C291(H291), C297(H297),
 C302(H302), C303(H303), C306(H306), C307(H307), C309(H309), C310(H310),
 C316(H316), C317(H317), C321(H321), C323(H323), C324(H324), C326(H326),
 C327(H327), C333(H333), C334(H334), C338(H338), C339(H339), C348(H348),
 C351(H351), C353(H353), C355(H355), C357(H357), C359(H359), C363(H363),
 C365(H365), C369(H369), C370(H370), C371(H371), C372(H372), C374(H374),
 C377(H377), C381(H381), C383(H383), C384(H384), C386(H386), C389(H389),
 C394(H394), C395(H395), C400(H400), C428(H428), C429(H429), C431(H431),
 C437(H437), C448(H448), C453(H453), C456(H456), C462(H462), C472(H472),
 C474(H474), C479(H479), C483(H483), C490(H490), C519(H519), C522(H522),
 C534(H534), C561(H561), C574(H574), C594(H594), C598(H598), C637(H637),
 C690(H690), C707(H707), C749(H749), C141(H141), C156(H156), C186(H186),
 C188(H188), C189(H189), C194(H194), C195(H195), C199(H199), C203(H203),
 C204(H204), C209(H209), C213(H213), C214(H214), C220(H220), C224(H224),
 C226(H226), C232(H232), C239(H239), C242(H242), C249(H249), C252(H252),
 C254(H254), C255(H255), C267(H267), C269(H269), C270(H270), C271(H271),
 C272(H272), C273(H273), C279(H279), C280(H280), C283(H283), C284(H284),
 C287(H287), C289(H289), C292(H292), C296(H296), C298(H298), C313(H313),
 C314(H314), C315(H315), C318(H318), C319(H319), C330(H330), C335(H335),
 C341(H341), C342(H342), C345(H345), C346(H346), C349(H349), C358(H358),
 C360(H360), C362(H362), C366(H366), C367(H367), C368(H368), C376(H376),
 C378(H378), C387(H387), C388(H388), C390(H390), C391(H391), C392(H392),
 C393(H393), C397(H397), C401(H401), C402(H402), C405(H405), C407(H407),
 C409(H409), C411(H411), C412(H412), C415(H415), C416(H416), C420(H420),
 C422(H422), C424(H424), C427(H427), C432(H432), C433(H433), C434(H434),
 C435(H435), C438(H438), C439(H439), C442(H442), C443(H443), C452(H452),
 C455(H455), C463(H463), C465(H465), C466(H466), C469(H469), C470(H470),
 C471(H471), C475(H475), C476(H476), C478(H478), C480(H480), C488(H488),
 C492(H492), C493(H493), C499(H499), C504(H504), C524(H524), C531(H531),
 C532(H532), C541(H541), C556(H556), C559(H559), C570(H570), C572(H572),
 C575(H575), C578(H578), C582(H582), C583(H583), C586(H586), C595(H595),
 C624(H624), C654(H654), C17(H17), C24(H24)
;
_shelxl_version_number           2013-2