Self-Assembly, Structural Transformation and Guest-Binding Properties of Supramolecular Assemblies with Triangular Metal-Metal Bonded Units.
Wang, Li-Juan; Li, Xin; Bai, Sha; Wang, Yaoyu; Han, Ying-Feng; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.9b12309

data_4133992
_publ_section_title
;
 Self-Assembly, Structural Transformation and Guest-Binding Properties of
 Supramolecular Assemblies with Triangular Metal-Metal Bonded Units.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b12309
_journal_year                    2020
_chemical_formula_moiety         'C597 H884 N82 O66 Pt24 S24 Cl30 B16 F64'
_chemical_formula_sum            'C597 H884 B16 Cl30 F64 N82 O66 Pt24 S24'
_chemical_formula_weight         18169.71
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-09-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   28.704(9)
_cell_length_b                   38.089(13)
_cell_length_c                   18.042(6)
_cell_measurement_reflns_used    8457
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.46
_cell_volume                     19725(11)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      179.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            185799
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.253
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.476
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4384
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             8990
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
TITL 1_a_a.res in Pna2(1)
CELL   28.7040   38.0890   18.0420     90.00     90.00     90.00
SPGR Pna21
C101 0.885 0.798 0.878 !       5.09 eA-3
C102 0.148 0.147 0.394 !       5.01 eA-3
C103 0.578 0.593 0.597 !       4.68 eA-3
C104 0.930 0.133 0.093 !       4.35 eA-3
C105 0.533 0.643 0.550 !       4.18 eA-3
C106 0.149 0.150 0.348 !       4.14 eA-3
C107 0.063 0.506 0.621 !       3.69 eA-3
C108 0.377 0.675 0.899 !       3.58 eA-3
C109 0.631 0.319 0.326 !       3.28 eA-3
C110 0.414 0.006 0.067 !       2.70 eA-3
C111 0.483 0.324 0.035 !       2.69 eA-3
C112 0.822 0.865 0.822 !       2.52 eA-3
C113 0.355 0.671 0.853 !       2.43 eA-3
C114 0.006 0.180 0.064 !       2.40 eA-3
C115 0.371 0.013 0.204 !       2.29 eA-3
C116 0.851 0.874 0.928 !       2.00 eA-3
C117 0.879 0.865 0.893 !       1.92 eA-3
C118 0.525 0.642 0.625 !       1.90 eA-3
C119 0.634 0.365 0.421 !       1.85 eA-3
C120 0.913 0.495 0.188 !       1.85 eA-3
C121 0.601 0.982 0.500 !       1.80 eA-3
C122 0.463 0.681 0.515 !       1.73 eA-3
C123 0.982 0.498 0.117 !       1.73 eA-3
C124 0.342 0.621 0.861 !       1.64 eA-3
Q125 0.132 0.172 0.268 !       1.58 eA-3
Q126 0.016 0.730 0.579 !       1.56 eA-3
Q127 0.904 0.865 0.957 !       1.56 eA-3
C128 0.540 0.656 0.606 !       1.51 eA-3
C129 0.915 0.501 0.017 !       1.49 eA-3
Q130 0.537 0.663 0.391 !       1.47 eA-3
C131 0.104 0.114 0.414 !       1.42 eA-3
C132 0.170 0.170 0.313 !       1.40 eA-3
Q133 0.182 0.344 0.088 !       1.39 eA-3
Q134 0.829 0.818 0.823 !       1.37 eA-3
Q135 0.907 0.162 0.087 !       1.35 eA-3
C136 0.139 0.117 0.382 !       1.35 eA-3
Q137 0.351 0.398 0.066 !       1.35 eA-3
C138 0.315 0.642 0.762 !       1.35 eA-3
Q139 0.866 0.129 0.107 !       1.34 eA-3
Q140 0.651 0.392 0.263 !       1.33 eA-3
Q141 0.634 0.404 0.419 !       1.32 eA-3
C142 0.041 0.897 0.545 !       1.32 eA-3
Q143 0.312 0.695 0.859 !       1.31 eA-3
Q144 0.358 0.647 0.737 !       1.31 eA-3
C145 0.969 0.169 0.125 !       1.29 eA-3
C146 0.026 0.834 0.671 !       1.29 eA-3
C147 0.292 0.632 0.796 !       1.29 eA-3
C148 0.555 0.658 0.641 !       1.28 eA-3
Q149 0.127 0.126 0.327 !       1.27 eA-3
Q150 0.632 0.345 0.293 !       1.27 eA-3
C151 0.555 0.686 0.639 !       1.26 eA-3
Q152 0.855 0.084 0.066 !       1.25 eA-3
C153 0.109 0.901 0.562 !       1.21 eA-3
Q154 0.932 0.163 0.927 !       1.20 eA-3
Q155 0.531 0.642 0.440 !       1.20 eA-3
Q156 0.433 0.319 0.102 !       1.19 eA-3
Q157 0.336 0.595 0.800 !       1.19 eA-3
Q158 0.384 0.009 0.325 !       1.19 eA-3
Q159 0.931 0.870 0.889 !       1.18 eA-3
Q160 0.414 0.655 0.860 !       1.18 eA-3
Q161 0.987 0.185 0.979 !       1.18 eA-3
Q162 0.572 0.389 0.419 !       1.18 eA-3
C163 0.599 0.986 0.613 !       1.17 eA-3
Q164 0.056 0.383 0.593 !       1.17 eA-3
Q165 0.608 0.616 0.560 !       1.17 eA-3
Q166 0.610 0.566 0.569 !       1.17 eA-3
C167 0.897 0.081 0.058 !       1.16 eA-3
C168 0.983 0.158 0.141 !       1.15 eA-3
Q169 0.093 0.912 0.649 !       1.15 eA-3
C170 0.523 0.701 0.622 !       1.12 eA-3
Q171 0.907 0.104 0.030 !       1.11 eA-3
Q172 0.307 0.616 0.925 !       1.10 eA-3
C173 0.602 0.608 0.619 !       1.10 eA-3
Q174 0.673 0.299 0.311 !       1.10 eA-3
Q175 0.180 0.214 0.309 !       1.10 eA-3
Q176 0.352 0.959 0.193 !       1.08 eA-3
Q177 0.117 0.467 0.620 !       1.08 eA-3
Q178 0.736 0.328 0.389 !       1.08 eA-3
Q179 0.187 0.289-0.008 !       1.08 eA-3
Q180 0.056 0.149 0.374 !       1.07 eA-3
Q181 0.904 0.903 0.880 !       1.07 eA-3
Q182 0.116 0.101 0.375 !       1.05 eA-3
Q183 0.626 0.597 0.527 !       1.05 eA-3
Q184 0.329 0.602 0.868 !       1.05 eA-3
Q185 0.187 0.258 0.021 !       1.05 eA-3
Q186 0.054 0.130 0.435 !       1.03 eA-3
C187 0.049 0.917 0.655 !       1.03 eA-3
Q188 0.788 0.892 0.790 !       1.02 eA-3
Q189 0.670 0.320 0.417 !       1.02 eA-3
Q190 0.944 0.109-0.002 !       1.02 eA-3
Q191 0.616 0.632 0.552 !       1.00 eA-3
C192 0.459 0.381 0.134 !       1.00 eA-3
C193 0.039 0.158 0.036 !       1.00 eA-3
Q194 0.441 0.669 0.849 !       1.00 eA-3
Q195 0.853 0.478 0.902 !       0.99 eA-3
Q196 0.876 0.915 0.767 !       0.99 eA-3
Q197 0.416 0.641 0.893 !       0.98 eA-3
Q198 0.936 0.838 0.825 !       0.98 eA-3
Q199 0.112 0.186 0.276 !       0.98 eA-3
;
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details
;
 Flack x determined using 11425 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2082
_refine_ls_number_reflns         34735
_refine_ls_number_restraints     875
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+56.1854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1018
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                28697
_reflns_number_total             34735
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b12309_si_005.cif
_cod_data_source_block           Complex_3a
_cod_original_cell_volume        19726(11)
_cod_original_formula_sum        'C597 H884 N82 O66 Pt24 S24 Cl30 B16 F64'
_cod_database_code               4133992
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.520(8)
 0.480(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C1-C2
 1.54 with sigma of 0.02
 F12-B3 = F11-B3 = F10-B3 = F9-B3
 1.34 with sigma of 0.01
 C75-C74
 1.52 with sigma of 0.01
 C83-C84
 1.52 with sigma of 0.01
 C82-C83
 1.52 with sigma of 0.01
 C29-C30
 1.52 with sigma of 0.01
 N21-C4DA = N21-C3DA
 1.49 with sigma of 0.01
 C1BA-N21
 1.34 with sigma of 0.01
 O14-C1BA
 1.2 with sigma of 0.01
 C134-C135
 1.52 with sigma of 0.01
 C133-C132
 1.52 with sigma of 0.01
 Cl4-C0AA = Cl3-C0AA
 1.75 with sigma of 0.01
 O17-C134 = O17-C133
 1.47 with sigma of 0.01
 N13-C147
 1.49 with sigma of 0.005
 N17-C122
 1.35 with sigma of 0.01
 O10-C122
 1.22 with sigma of 0.01
 N19-C119
 1.35 with sigma of 0.01
 N21-C1BA
 1.34 with sigma of 0.01
 N17-C121 = N17-C120
 1.49 with sigma of 0.01
 C120-C121
 2.5 with sigma of 0.01
 N14-C129
 1.52 with sigma of 0.01
 N18-C128 = N18-C127
 1.45 with sigma of 0.02
 N19-C118 = N19-C117
 1.49 with sigma of 0.01
 C117-C118
 2.5 with sigma of 0.01
 C85-C91 \\sim C86-C85 \\sim C87-C86 \\sim C88-C87 \\sim C89-C88 \\sim C90-C89
\\sim C90-C91
 with sigma of 0.001
 C93-C99 \\sim C94-C93 \\sim C95-C94 \\sim C96-C95 \\sim C96-C97 \\sim C98-C97
\\sim C99-C98
 with sigma of 0.001
 C109-C108 \\sim C110-C109 \\sim C110-C111 \\sim C112-C111 \\sim C113-C112
\\sim C107-C113 \\sim C108-
 C107
 with sigma of 0.001
 C101-C100 \\sim C102-C101 \\sim C103-C102 \\sim C103-C104 \\sim C105-C104
\\sim C106-C105 \\sim C100-
 C106
 with sigma of 0.001
 F1-F2 \\sim F1-F3 \\sim F1-F4 \\sim F2-F3 \\sim F2-F4 \\sim F3-F4
 with sigma of 0.001
 F5-F6 \\sim F5-F7 \\sim F5-F8 \\sim F6-F7 \\sim F6-F8 \\sim F7-F8
 with sigma of 0.001
 F9-F10 \\sim F9-F11 \\sim F9-F12 \\sim F10-F11 \\sim F10-F12 \\sim F11-F12
 with sigma of 0.001
 F13-F14 \\sim F13-F15 \\sim F13-F16 \\sim F14-F15 \\sim F14-F16 \\sim F15-F16
 with sigma of 0.001
 C120-C122 \\sim C122-C121
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01
C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
C48 \\sim C49 \\sim C50 \\sim C51: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C72 \\sim C73 \\sim C74 \\sim C75: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C81 \\sim C82 \\sim C83 \\sim C84: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
O14 \\sim N21 \\sim C1BA \\sim C3DA \\sim C4DA: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.005
O9 \\sim N16 \\sim C123 \\sim C124 \\sim C125: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.005
O15 \\sim N13 \\sim C147 \\sim C148: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.005
F9 \\sim F10 \\sim F11 \\sim F12 \\sim B3: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01
O10 \\sim N17 \\sim C120 \\sim C121 \\sim C122: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.005
O13 \\sim N20 \\sim C114 \\sim C115 \\sim C116: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.005
Uanis(F11) \\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F15)
\\sim Ueq, Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(F10) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(B3) \\sim Ueq, Uanis(F12)
\\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F3) \\sim Ueq,
Uanis(B1) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F16)
\\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(B4) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.005
Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C89)
\\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C85) \\sim Ueq,
Uanis(C98) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C101)
\\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(F10) \\sim Ueq,
Uanis(C75) \\sim Ueq, Uanis(C72) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(C96) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C97)
\\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C51) \\sim Ueq,
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C83) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.005
Uanis(C74) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C51) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C79) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C56) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C109)
\\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C113) \\sim Ueq,
Uanis(C112) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C0AA) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O7) \\sim Ueq, Uanis(C131) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(F4) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(Cl4)
\\sim Ueq, Uanis(Cl3) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.005
Uanis(C137) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C139) \\sim Ueq,
Uanis(C117) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(N19) \\sim Ueq, Uanis(C118)
\\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C133) \\sim Ueq,
Uanis(C135) \\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C129) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.005
5. Others
 Fixed Sof: Cl3(0.75) Cl4(0.75) C0AA(0.75) H0AA(0.75) H0AB(0.75) O7(0.75)
 N14(0.75) C129(0.75) H12A(0.75) H12B(0.75) H12C(0.75) C130(0.75) H13S(0.75)
 H13T(0.75) H13U(0.75) C131(0.75) H131(0.75) O10(0.75) N17(0.75) C120(0.75)
 H12J(0.75) H12K(0.75) H12L(0.75) C121(0.75) H12M(0.75) H12N(0.75) H12O(0.75)
 C122(0.75) H122(0.75)
6.a Riding coordinates:
 C129(H12A,H12B,H12C), C130(H13S,H13T,H13U), C120(H12J,H12K,H12L), C121(H12M,
 H12N,H12O), C115(H11G,H11H,H11I), C116(H11J,H11K,H11L), C3DA(H3DA,H3DB,H3DC),
 C4DA(H4DA,H4DB,H4DC), C147(H14G,H14H,H14I), C148(H14J,H14K,H14L), C136(H13K,
 H13L,H13M), C139(H13P,H13Q,H13R), C132(H13A,H13B,H13C), C135(H13H,H13I,H13J)
6.b Ternary CH refined with riding coordinates:
 C85(H85), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C91(H91),
 C93(H93), C94(H94), C95(H95), C96(H96), C97(H97), C98(H98), C99(H99),
 C100(H100), C101(H101), C103(H103), C104(H104), C105(H105), C106(H106),
 C107(H107), C108(H108), C109(H109), C110(H110), C111(H111), C112(H112),
 C113(H113)
6.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B),
 C21(H21A,H21B), C22(H22A,H22B), C27(H27A,H27B), C30(H30A,H30B), C44(H44A,H44B),
  C45(H45A,H45B), C46(H46A,H46B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,
 H50B), C55(H55A,H55B), C58(H58A,H58B), C72(H72A,H72B), C73(H73A,H73B),
 C74(H74A,H74B), C79(H79A,H79B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B),
  C140(H14M,H14N), C0AA(H0AA,H0AB), C141(H14O,H14P), C142(H14Q,H14R), C137(H13N,
 H13O), C133(H13D,H13E), C134(H13F,H13G)
6.d Me refined with riding coordinates:
 C118(H11D,H11E,H11F)
6.e Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C9(H9), C12(H12), C14(H14), C25(H25), C26(H26),
 C32(H32), C33(H33), C35(H35), C37(H37), C40(H40), C42(H42), C53(H53), C54(H54),
  C60(H60), C61(H61), C64(H64), C66(H66), C69(H69), C71(H71), C77(H77),
 C78(H78), C131(H131), C143(H143), C124(H124), C122(H122), C126(H126),
 C119(H119), C114(H114), C1BA(H1BA), C146(H146), C138(H138)
6.f Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C47(H47A,H47B,H47C), C51(H51A,H51B,H51C), C56(H56A,
 H56B,H56C), C57(H57A,H57B,H57C), C75(H75A,H75B,H75C), C80(H80A,H80B,H80C),
 C84(H84A,H84B,H84C), C144(H14A,H14B,H14C), C145(H14D,H14E,H14F), C123(H12D,
 H12E,H12F), C125(H12G,H12H,H12I), C127(H12P,H12Q,H12R), C128(H12S,H12T,H12U),
 C117(H11A,H11B,H11C)
;
_shelx_res_checksum              21565
_shelx_hkl_checksum              53229
_shelx_fab_checksum              34969
_olex2_submission_special_instructions 'No special instructions were received'