A versatile and highly efficient post-functionalization method for grafting organic molecules onto Anderson-type polyoxometalates.
Vanhaecht, Stef; Jacobs, Jeroen; Van Meervelt, Luc; Parac-Vogt, Tatjana N; Dalton transactions (Cambridge, England : 2003) 44 (2015) 19059–19062; doi:10.1039/c5dt03559g

data_7036915
_publ_section_title
;
 A versatile and highly efficient post-functionalization method for
 grafting organic molecules onto Anderson-type polyoxometalates.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19059
_journal_page_last               19062
_journal_paper_doi               10.1039/c5dt03559g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'4(C12 H18 Mn Mo6 N8 O26), 11(C16 H36 N), C14.62 H30.23 N, 10(C2 H3 N), 0.5(C2 H6 O)'
_chemical_formula_sum            'C259.62 H531.23 Mn4 Mo24 N54 O104.5'
_chemical_formula_weight         8604.29
_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
_audit_creation_date             2015-09-28
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-09-28 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                112.9562(15)
_cell_angle_beta                 91.6469(13)
_cell_angle_gamma                102.4493(12)
_cell_formula_units_Z            2
_cell_length_a                   22.0899(3)
_cell_length_b                   29.6893(4)
_cell_length_c                   31.1610(5)
_cell_measurement_reflns_used    48494
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.0940
_cell_measurement_theta_min      3.0150
_cell_volume                     18230.2(5)
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -19.00   25.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -99.0000 -120.0000 44

  2 omega  -20.00    5.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -99.0000   90.0000 25

  3 omega   10.00   83.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   38.0000   90.0000 73

  4 omega   35.00   95.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701  178.0000  -60.0000 60

  5 omega  -28.00   33.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701  -57.0000  -30.0000 61

  6 omega  -37.00   40.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701  -57.0000  120.0000 77

  7 omega  -54.00   15.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701  -38.0000  -90.0000 69
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0176105000
_diffrn_orient_matrix_UB_12      0.0092528000
_diffrn_orient_matrix_UB_13      0.0224098000
_diffrn_orient_matrix_UB_21      -0.0199186000
_diffrn_orient_matrix_UB_22      -0.0190577000
_diffrn_orient_matrix_UB_23      0.0049885000
_diffrn_orient_matrix_UB_31      0.0197915000
_diffrn_orient_matrix_UB_32      -0.0163667000
_diffrn_orient_matrix_UB_33      -0.0096838000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            133565
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.774
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76155
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             8822
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.422
_refine_diff_density_min         -2.911
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4208
_refine_ls_number_reflns         66545
_refine_ls_number_restraints     4105
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+338.8137P+1.0000sin\q/\l] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                48000
_reflns_number_total             66545
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03559g2.cif
_cod_data_source_block           tpv1000_sq
_cod_depositor_comments          'Adding full bibliography for 7036915.cif.'
_cod_original_cell_volume        18230.3(5)
_cod_original_formula_sum        'C259.62 H531.23 Mn4 Mo24 N54 O104.50'
_cod_database_code               7036915
_chemical_oxdiff_formula         'C H N O Mo'
_reflns_odcompleteness_completeness 99.62
_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, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 N20_7-C21_7 = N20_7-C25_7 = N20_7-C29_7 = N20_7-C33_7
 N20_8-C21_8 = N20_8-C25_8 = N20_8-C29_8 = N20_8-C33_8
 N20_9-C21_9 = N20_9-C25_9 = N20_9-C29_9 = N20_9-C33_9
 N20_10-C21_10 = N20_10-C25_10 = N20_10-C29_10 = N20_10-C33_10
 N20_11-C21_11 = N20_11-C25_11 = N20_11-C29_11 = N20_11-C33_11
 N20_12-C21_12 = N20_12-C25_12 = N20_12-C29_12 = N20_12-C33_12
 N20_13-C21_13 = N20_13-C25_13 = N20_13-C29_13 = N20_13-C33_13
 N20_14-C21_14 = N20_14-C25_14 = N20_14-C29_14 = N20_14-C33_14
 N20_15-C21_15 = N20_15-C25_15 = N20_15-C29_15 = N20_15-C33_15
 N20_16-C21_16 = N20_16-C25_16 = N20_16-C29_16 = N20_16-C33_16
 1.522 with sigma of 0.01
 C21_7-C22_7 = C25_7-C26_7 = C29_7-C30_7 = C33_7-C34_7
 C21_8-C22_8 = C25_8-C26_8 = C29_8-C30_8 = C33_8-C34_8
 C21_9-C22_9 = C25_9-C26_9 = C29_9-C30_9 = C33_9-C34_9
 C21_10-C22_10 = C25_10-C26_10 = C29_10-C30_10 = C33_10-C34_10
 C21_11-C22_11 = C25_11-C26_11 = C29_11-C30_11 = C33_11-C34_11
 C21_12-C22_12 = C25_12-C26_12 = C29_12-C30_12 = C33_12-C34_12
 C21_13-C22_13 = C25_13-C26_13 = C29_13-C30_13 = C33_13-C34_13
 C21_14-C22_14 = C25_14-C26_14 = C29_14-C30_14 = C33_14-C34_14
 C21_15-C22_15 = C25_15-C26_15 = C29_15-C30_15 = C33_15-C34_15
 C21_16-C22_16 = C25_16-C26_16 = C29_16-C30_16 = C33_16-C34_16
 1.509 with sigma of 0.01
 C22_7-C23_7 = C26_7-C27_7 = C30_7-C31_7 = C34_7-C35_7
 C22_8-C23_8 = C26_8-C27_8 = C30_8-C31_8 = C34_8-C35_8
 C22_9-C23_9 = C26_9-C27_9 = C30_9-C31_9 = C34_9-C35_9
 C22_10-C23_10 = C26_10-C27_10 = C30_10-C31_10 = C34_10-C35_10
 C22_11-C23_11 = C26_11-C27_11 = C30_11-C31_11 = C34_11-C35_11
 C22_12-C23_12 = C26_12-C27_12 = C30_12-C31_12 = C34_12-C35_12
 C22_13-C23_13 = C26_13-C27_13 = C30_13-C31_13 = C34_13-C35_13
 C22_14-C23_14 = C26_14-C27_14 = C30_14-C31_14 = C34_14-C35_14
 C22_15-C23_15 = C26_15-C27_15 = C30_15-C31_15 = C34_15-C35_15
 C22_16-C23_16 = C26_16-C27_16 = C30_16-C31_16 = C34_16-C35_16
 1.528 with sigma of 0.01
 C23_7-C24_7 = C27_7-C28_7 = C31_7-C32_7 = C35_7-C36_7
 C23_8-C24_8 = C27_8-C28_8 = C31_8-C32_8 = C35_8-C36_8
 C23_9-C24_9 = C27_9-C28_9 = C31_9-C32_9 = C35_9-C36_9
 C23_10-C24_10 = C27_10-C28_10 = C31_10-C32_10 = C35_10-C36_10
 C23_11-C24_11 = C27_11-C28_11 = C31_11-C32_11 = C35_11-C36_11
 C23_12-C24_12 = C27_12-C28_12 = C31_12-C32_12 = C35_12-C36_12
 C23_13-C24_13 = C27_13-C28_13 = C31_13-C32_13 = C35_13-C36_13
 C23_14-C24_14 = C27_14-C28_14 = C31_14-C32_14 = C35_14-C36_14
 C23_15-C24_15 = C27_15-C28_15 = C31_15-C32_15 = C35_15-?
 C23_16-C24_16 = C27_16-C28_16 = C31_16-C32_16 = C35_16-C36_16
 1.478 with sigma of 0.01
 C42_17-C41_17
 C42_18-C41_18
 C42_19-C41_19
 C42_20-C41_20
 C42_22-C41_22
 C42_23-C41_23
 C42_24-C41_24
 C42_25-C41_25
 C42_26-C41_26
 C42_28-C41_28
 C42_21-C41_21
 1.438 with sigma of 0.01
 C41_17-N40_17
 C41_18-N40_18
 C41_19-N40_19
 C41_20-N40_20
 C41_22-N40_22
 C41_23-N40_23
 C41_24-N40_24
 C41_25-N40_25
 C41_26-N40_26
 C41_28-N40_28
 C41_21-N40_21
 1.139 with sigma of 0.01
 C42_17-N40_17
 C42_18-N40_18
 C42_19-N40_19
 C42_20-N40_20
 C42_22-N40_22
 C42_23-N40_23
 C42_24-N40_24
 C42_25-N40_25
 C42_26-N40_26
 C42_28-N40_28
 C42_21-N40_21
 2.572 with sigma of 0.01
 N2_2-N3_2
 1.24 with sigma of 0.01
 N3_2-N4_2
 1.14 with sigma of 0.01
 C6_2-N2_2
 1.47 with sigma of 0.01
 O51_27-C55_27
 1.42 with sigma of 0.01
 C56_27-C55_27
 1.45 with sigma of 0.01
 O51_27-C56_27
 2.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C26_16: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.01
C21_11 \\sim C22_11 \\sim C23_11 \\sim C24_11: within 1.7A with sigma of 0.02
and sigma for terminal atoms of 0.01
C29_11 \\sim C30_11 \\sim C31_11 \\sim C32_11: within 1.7A with sigma of 0.02
and sigma for terminal atoms of 0.01
C33_11 \\sim C34_11 \\sim C35_11 \\sim C36_11: within 1.7A with sigma of 0.02
and sigma for terminal atoms of 0.01
C35_6 \\sim C36_6: within 1.7A with sigma of 0.02 and sigma for terminal atoms
of 0.01
C27_7 \\sim C28_7: within 1.7A with sigma of 0.02 and sigma for terminal atoms
of 0.01
N40_20 \\sim C41_20 \\sim C42_20: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.01
N40_25 \\sim C41_25 \\sim C42_25: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.01
N40_26 \\sim C41_26 \\sim C42_26: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.01
C33_15 \\sim C34_15 \\sim C35_15: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.01
C55_27 \\sim O51_27 \\sim C56_27: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.005
: with sigma of 0.05 and sigma for terminal atoms of 0.1
: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(N40_23) \\sim Ueq, Uanis(C41_23) \\sim Ueq, Uanis(C42_23) \\sim Ueq: with
sigma of 0.05 and sigma for terminal atoms of 0.1
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H6BC)=Sof(H6BD)=Sof(N2)=Sof(N3)=Sof(N4)=1-FVAR(1)
 Sof(H6AA)=Sof(H6AB)=Sof(N2)=Sof(N3)=Sof(N4)=FVAR(1)
 Sof(H25C)=Sof(H25D)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(C27)=Sof(H27C)=Sof(H27D)=
 Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(2)
 Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(2)
 Sof(H29C)=Sof(H29D)=Sof(C30)=Sof(H30C)=Sof(H30D)=Sof(C31)=Sof(H31C)=Sof(H31D)=
 Sof(C32)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(3)
 Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(3)
 Sof(C21)=Sof(H21C)=Sof(H21D)=Sof(C22)=Sof(H22C)=Sof(H22D)=Sof(C23)=Sof(H23C)=
 Sof(H23D)=Sof(C24)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(4)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=
 Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(4)
 Sof(C29)=Sof(H29C)=Sof(H29D)=Sof(C30)=Sof(H30C)=Sof(H30D)=Sof(C31)=Sof(H31C)=
 Sof(H31D)=Sof(C32)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(5)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=
 Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(5)
 Sof(C25)=Sof(H25C)=Sof(H25D)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(C27)=Sof(H27C)=
 Sof(H27D)=Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(6)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=
 Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(6)
 Sof(H25C)=Sof(H25D)=Sof(C26)=Sof(H26C)=Sof(H26D)=Sof(C27)=Sof(H27C)=Sof(H27D)=
 Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(7)
 Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(7)
 Sof(N40)=Sof(C41)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(8)
 Sof(N40)=Sof(C41)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(8)
 Sof(H23C)=Sof(H23D)=Sof(C24)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(9)
 Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(9)
 Sof(H27C)=Sof(H27D)=Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(10)
 Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(10)
 Sof(H33C)=Sof(H33D)=Sof(C34)=1-FVAR(11)
 Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=FVAR(11)
 Sof(N40)=Sof(C41)=Sof(C42)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(12)
 Sof(N40)=Sof(C41)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(12)
 Sof(N40)=Sof(C41)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(13)
 Sof(N40)=Sof(C41)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(13)
 Sof(C41)=Sof(C42)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(14)
 Sof(C41)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(14)
 Sof(C41)=Sof(C42)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(15)
 Sof(C41)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(15)
 Fixed Sof: O51(0.5) H51(0.5) C55(0.5) H55A(0.5) H55B(0.5) C56(0.5) H56A(0.5)
 H56B(0.5) H56C(0.5) N40(0.5) C41(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5)
 N40(0.5) C41(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C12(H12A,H12B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C6(H6AA,
 H6AB), C6(H6BC,H6BD), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B),
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C12(H12A,H12B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C6(H6A,
 H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C21(H21A,H21B),
 C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
  C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C29(H29C,H29D),
  C30(H30A,H30B), C31(H31A,H31B), C30(H30C,H30D), C31(H31C,H31D), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C21(H21A,H21B), C22(H22A,H22B),
 C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C27(H27C,H27D),
  C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C23(H23C,H23D), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C25(H25C,H25D), C26(H26C,H26D), C27(H27C,H27D),
  C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
 C25(H25A,H25B), C25(H25C,H25D), C26(H26A,H26B), C27(H27A,H27B), C26(H26C,H26D),
  C27(H27C,H27D), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C21(H21A,H21B), C22(H22A,H22B),
 C23(H23A,H23B), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,H23D), C25(H25A,H25B),
  C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,
 H31B), C29(H29C,H29D), C30(H30C,H30D), C31(H31C,H31D), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
  C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,
 H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B),
  C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C21(H21A,H21B), C22(H22A,H22B),
 C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B),
  C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
  C33(H33A,H33B), C33(H33C,H33D), C34(H34A,H34B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C25(H25A,H25B), C25(H25C,H25D), C26(H26A,H26B),
 C27(H27A,H27B), C26(H26C,H26D), C27(H27C,H27D), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C55(H55A,H55B)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N5(H5), N1(H1), N5(H5), N1(H1), N5(H5), N1(H1), N5(H5)
6.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C36(H36A,H36B,
 H36C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C32(H32D,
 H32E,H32F), C36(H36A,H36B,H36C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C),
 C28(H28D,H28E,H28F), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C24(H24A,H24B,
 H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C24(H24A,
 H24B,H24C), C24(H24D,H24E,H24F), C28(H28A,H28B,H28C), C28(H28D,H28E,H28F),
 C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C24(H24A,H24B,H24C), C28(H28A,H28B,
 H28C), C28(H28D,H28E,H28F), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C24(H24A,
 H24B,H24C), C24(H24D,H24E,H24F), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C),
 C32(H32D,H32E,H32F), C36(H36A,H36B,H36C), C24(H24A,H24B,H24C), C28(H28A,H28B,
 H28C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C24(H24A,H24B,H24C), C28(H28A,
 H28B,H28C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C24(H24A,H24B,H24C),
 C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C24(H24A,H24B,
 H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C24(H24A,H24B,H24C), C28(H28A,
 H28B,H28C), C28(H28D,H28E,H28F), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C),
 C42(H42A,H42B,H42C), C42(H42A,H42B,H42C), C42(H42D,H42E,H42F), C42(H42A,H42B,
 H42C), C42(H42A,H42B,H42C), C42(H42D,H42E,H42F), C42(H42A,H42B,H42C), C42(H42A,
 H42B,H42C), C42(H42D,H42E,H42F), C42(H42A,H42B,H42C), C42(H42A,H42B,H42C),
 C42(H42D,H42E,H42F), C42(H42A,H42B,H42C), C42(H42D,H42E,H42F), C56(H56A,H56B,
 H56C), C42(H42A,H42B,H42C), C42(H42A,H42B,H42C)
6.d Idealised tetrahedral OH refined as rotating group:
 O51(H51)
;
_shelx_fab_checksum              92324
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'