Self-assembled supramolecular cages containing ruthenium(II) polypyridyl complexes
Jiajia Yang; Mohan Bhadbhade; William A. Donald; Hasti Iranmanesh; Evan G. Moore; Hong Yan; Jonathon E. Beves; Chem.Commun. 51 (2015) 4465–; doi:10.1039/C4cc10292D

data_7116644
_publ_section_title
;
 Self-assembled supramolecular cages containing ruthenium(II) polypyridyl
 complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              4465
_journal_paper_doi               10.1039/C4cc10292D
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety
'C232 H188 N20 P8 Pd4 Ru2, 8.75(F6 P), 0.5(C N O2)'
_chemical_formula_sum            'C232.5 H188 F52.5 N20.5 O P16.75 Pd4 Ru2'
_chemical_formula_weight         5429.01
_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
_audit_creation_date             2014-12-08
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2014-12-19 deposited with the CCDC.
2015-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                96.150(3)
_cell_angle_beta                 107.106(3)
_cell_angle_gamma                113.591(2)
_cell_formula_units_Z            2
_cell_length_a                   23.8865(13)
_cell_length_b                   25.4288(13)
_cell_length_c                   31.7818(17)
_cell_measurement_reflns_used    5822
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.95
_cell_measurement_theta_min      2.43
_cell_volume                     16341.8(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_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  0.2145
_diffrn_reflns_av_unetI/netI     0.4313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            231819
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         0.694
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_description       block
_exptl_crystal_F_000             5460
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.029
_refine_diff_density_max         2.596
_refine_diff_density_min         -2.440
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3008
_refine_ls_number_reflns         57493
_refine_ls_number_restraints     1988
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.2443
_refine_ls_R_factor_gt           0.1133
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1104P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2885
_refine_ls_wR_factor_ref         0.3201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18054
_reflns_number_total             57493
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc10292d2.cif
_cod_data_source_block           p1bar_trial1
_cod_original_cell_volume        16341.8(15)
_cod_original_formula_sum        'C232.50 H188 F52.50 N20.50 O P16.75 Pd4 Ru2'
_cod_database_code               7116644
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F1C-F2C \\sim F1C-F3C \\sim F1C-F4C \\sim F1C-F5C \\sim F2C-F3C \\sim F2C-F4C
\\sim F2C-F6C \\sim F3C-F5C
 \\sim F3C-F6C \\sim F4C-F5C \\sim F4C-F6C \\sim F5C-F6C
 with sigma of 0.04
 P3-F1C \\sim P3-F2C \\sim P3-F3C \\sim P3-F4C \\sim P3-F5C \\sim P3-F6C
 with sigma of 0.02
 F1H-F2H \\sim F1H-F3H \\sim F1H-F4H \\sim F1H-F5H \\sim F2H-F3H \\sim F2H-F5H
\\sim F2H-F6H \\sim F3H-F4H
 \\sim F3H-F6H \\sim F4H-F5H \\sim F4H-F6H \\sim F5H-F6H
 with sigma of 0.04
 P8-F1H \\sim P8-F2H \\sim P8-F3H \\sim P8-F4H \\sim P8-F5H \\sim P8-F6H
 with sigma of 0.02
 F1I-F2I \\sim F1I-F4I \\sim F1I-F5I \\sim F1I-F6I \\sim F2I-F3I \\sim F2I-F4I
\\sim F2I-F6I \\sim F3I-F4I
 \\sim F3I-F5I \\sim F3I-F6I \\sim F4I-F5I \\sim F5I-F6I
 with sigma of 0.04
 P9-F1I \\sim P9-F2I \\sim P9-F3I \\sim P9-F4I \\sim P9-F5I \\sim P9-F6I
 with sigma of 0.02
 F1K-F2K \\sim F1K-F3K \\sim F1K-F4K \\sim F1K-F6K \\sim F2K-F3K \\sim F2K-F5K
\\sim F2K-F6K \\sim F3K-F4K
 \\sim F3K-F5K \\sim F4K-F5K \\sim F4K-F6K \\sim F5K-F6K
 with sigma of 0.04
 P11-F1K \\sim P11-F2K \\sim P11-F3K \\sim P11-F4K \\sim P11-F5K \\sim P11-F6K
 with sigma of 0.02
 F1L-F2L \\sim F1L-F4L \\sim F1L-F5L \\sim F1L-F6L \\sim F2L-F3L \\sim F2L-F4L
\\sim F2L-F5L \\sim F3L-F4L
 \\sim F3L-F5L \\sim F3L-F6L \\sim F4L-F6L \\sim F5L-F6L
 with sigma of 0.04
 P12-F1L \\sim P12-F2L \\sim P12-F3L \\sim P12-F4L \\sim P12-F5L \\sim P12-F6L
 with sigma of 0.02
 F1M-F2M \\sim F1M-F4M \\sim F1M-F5M \\sim F1M-F6M \\sim F2M-F3M \\sim F2M-F4M
\\sim F2M-F5M \\sim F3M-F4M
 \\sim F3M-F5M \\sim F3M-F6M \\sim F4M-F6M \\sim F5M-F6M
 with sigma of 0.04
 P13-F1M \\sim P13-F2M \\sim P13-F3M \\sim P13-F4M \\sim P13-F5M \\sim P13-F6M
 with sigma of 0.02
 F1M-F2M \\sim F1M-F4M \\sim F1M-F5M \\sim F1M-F6M \\sim F2M-F3M \\sim F2M-F4M
\\sim F2M-F5M \\sim F3M-F4M
 \\sim F3M-F5M \\sim F3M-F6M \\sim F4M-F6M \\sim F5M-F6M
 with sigma of 0.04
 P13-F1M \\sim P13-F2M \\sim P13-F3M \\sim P13-F4M \\sim P13-F5M \\sim P13-F6M
 with sigma of 0.02
 F1D-F2D \\sim F1D-F4D \\sim F1D-F5D \\sim F2D-F3D \\sim F2D-F4D \\sim F3D-F4D
\\sim F3D-F5D \\sim F4D-F5D
 with sigma of 0.04
 P4-F1D \\sim P4-F2D \\sim P4-F3D \\sim P4-F4D \\sim P4-F5D
 with sigma of 0.02
 F1K-F2K \\sim F1K-F3K \\sim F1K-F4K \\sim F1K-F6K \\sim F2K-F3K \\sim F2K-F5K
\\sim F2K-F6K \\sim F3K-F4K
 \\sim F3K-F5K \\sim F4K-F5K \\sim F4K-F6K \\sim F5K-F6K
 with sigma of 0.04
 P11-F1K \\sim P11-F2K \\sim P11-F3K \\sim P11-F4K \\sim P11-F5K \\sim P11-F6K
 with sigma of 0.02
 F1C-F2C \\sim F1C-F3C \\sim F1C-F4C \\sim F1C-F5C \\sim F2C-F3C \\sim F2C-F4C
\\sim F2C-F6C \\sim F3C-F5C
 \\sim F3C-F6C \\sim F4C-F5C \\sim F4C-F6C \\sim F5C-F6C
 with sigma of 0.04
 P3-F1C \\sim P3-F2C \\sim P3-F3C \\sim P3-F4C \\sim P3-F5C \\sim P3-F6C
 with sigma of 0.02
 F1H-F2H \\sim F1H-F3H \\sim F1H-F4H \\sim F1H-F5H \\sim F2H-F3H \\sim F2H-F5H
\\sim F2H-F6H \\sim F3H-F4H
 \\sim F3H-F6H \\sim F4H-F5H \\sim F4H-F6H \\sim F5H-F6H
 with sigma of 0.04
 P8-F1H \\sim P8-F2H \\sim P8-F3H \\sim P8-F4H \\sim P8-F5H \\sim P8-F6H
 with sigma of 0.02
 F1K-F2K \\sim F1K-F3K \\sim F1K-F4K \\sim F1K-F6K \\sim F2K-F3K \\sim F2K-F5K
\\sim F2K-F6K \\sim F3K-F4K
 \\sim F3K-F5K \\sim F4K-F5K \\sim F4K-F6K \\sim F5K-F6K
 with sigma of 0.04
 P11-F1K \\sim P11-F2K \\sim P11-F3K \\sim P11-F4K \\sim P11-F5K \\sim P11-F6K
 with sigma of 0.02
 F1A-F2A \\sim F1A-F3A \\sim F1A-F5A \\sim F1A-F6A \\sim F2A-F4A \\sim F2A-F5A
\\sim F2A-F6A \\sim F3A-F4A
 \\sim F3A-F5A \\sim F3A-F6A \\sim F4A-F5A \\sim F4A-F6A
 with sigma of 0.04
 P1-F1A \\sim P1-F2A \\sim P1-F3A \\sim P1-F4A \\sim P1-F5A \\sim P1-F6A
 with sigma of 0.02
 F1J-F2J \\sim F1J-F3J \\sim F1J-F4J \\sim F1J-F5J \\sim F2J-F3J \\sim F2J-F5J
\\sim F2J-F6J \\sim F3J-F4J
 \\sim F3J-F6J \\sim F4J-F5J \\sim F4J-F6J \\sim F5J-F6J
 with sigma of 0.04
 P10-F1J \\sim P10-F2J \\sim P10-F3J \\sim P10-F4J \\sim P10-F5J \\sim P10-F6J
 with sigma of 0.02
 F1L-F2L \\sim F1L-F4L \\sim F1L-F5L \\sim F1L-F6L \\sim F2L-F3L \\sim F2L-F4L
\\sim F2L-F5L \\sim F3L-F4L
 \\sim F3L-F5L \\sim F3L-F6L \\sim F4L-F6L \\sim F5L-F6L
 with sigma of 0.04
 P12-F1L \\sim P12-F2L \\sim P12-F3L \\sim P12-F4L \\sim P12-F5L \\sim P12-F6L
 with sigma of 0.02
 F1E-F2E \\sim F1E-F4E \\sim F1E-F5E \\sim F1E-F6E \\sim F2E-F3E \\sim F2E-F4E
\\sim F2E-F5E \\sim F3E-F4E
 \\sim F3E-F5E \\sim F3E-F6E \\sim F4E-F6E \\sim F5E-F6E
 with sigma of 0.04
 P5-F1E \\sim P5-F2E \\sim P5-F3E \\sim P5-F4E \\sim P5-F5E \\sim P5-F6E
 with sigma of 0.02
 F1F-F2F \\sim F1F-F3F \\sim F1F-F4F \\sim F1F-F5F \\sim F2F-F4F \\sim F2F-F5F
\\sim F2F-F6F \\sim F3F-F4F
 \\sim F3F-F5F \\sim F3F-F6F \\sim F4F-F6F \\sim F5F-F6F
 with sigma of 0.04
 P6-F1F \\sim P6-F2F \\sim P6-F3F \\sim P6-F4F \\sim P6-F5F \\sim P6-F6F
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C1A, C2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C60B, C59B, C58B, N10B, C62B, C61B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16C, C17C, C18C, C19C, C20C, C21C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15C, C14C, C13C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1C, C6C, C5C, C4C, C3C, C2C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22F, C27F, C26F, C25F, C24F, C23F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7F, C8F, C9F, C10F, C11F, C12F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P1F, C1F, C2F, C3F, C4F, C5F, C6F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15F, C14F, C13F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22D, C23D, C24D, C25D, C26D, C27D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16D, C17D, C18D, C19D, C20D, C21D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7D, C12D, C11D, C10D, C9D, C8D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1D, C6D, C5D, C4D, C3D, C2D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16E, C21E, C20E, C19E, C18E, C17E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6E, C1E, C2E, C3E, C4E, C5E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7E, C8E, C9E, C10E, C11E, C12E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P13, F1M, F2M, F3M, F4M, F5M, F6M
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P11, F1K, F2K, F3K, F4K, F5K, F6K
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P9, F6I, F5I, F1I, F2I, F3I, F4I
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P11, F1K, F2K, F3K, F4K, F5K, F6K
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27B, N5B, C31B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P6, F1F, F2F, F3F, F4F, F5F, F6F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P12, F1L, F2L, F3L, F4L, F5L, F6L
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P4, F1D, F2D, F3D, F4D, F5D, F6D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P10, F1J, F2J, F3J, F4J, F5J, F6J
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P3, F1C, F2C, F3C, F4C, F5C, F6C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P7, F1G, F2G, F3G, F4G, F5G, F6G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1A, C1A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N6B, C36B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C38B, C39B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 P9, F6I, F5I, F2I, F1I, F3I, F4I
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 P2E, C15E, C14E, C13E, P1E
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C22A, C23A, C24A, C25A, C26A, N4A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: P4(0.5) F1D(0.5) F2D(0.5) F3D(0.5) F4D(0.5) F5D(0.5) P8(0.5)
 F1H(0.5) F2H(0.5) F3H(0.5) F4H(0.5) F5H(0.5) F6H(0.5) P9(0.5) F1I(0.5)
 F2I(0.5) F3I(0.5) F4I(0.5) F5I(0.5) F6I(0.5) P10(0.5) F1J(0.5) F2J(0.5)
 F3J(0.5) F4J(0.5) F5J(0.5) F6J(0.5) P11(0.25) F1K(0.25) F2K(0.25) F3K(0.25)
 F4K(0.25) F5K(0.25) F6K(0.25) P12(0.5) F1L(0.5) F2L(0.5) F3L(0.5) F4L(0.5)
 F5L(0.5) F6L(0.5) F6D(0.5) P13(0.5) F1M(0.5) F2M(0.5) F3M(0.5) F4M(0.5)
 F5M(0.5) F6M(0.5) O12(0.5) O15(0.5) N18(0.5) C33(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C13C(H13C,H13D), C14C(H14C,H14D), C15C(H15C,H15D), C13D(H13E,H13F), C14D(H14E,
 H14F), C15D(H15E,H15F), C13E(H13G,H13H), C14E(H14G,H14H), C15E(H15G,H15H),
 C13F(H13I,H13J), C14F(H14I,H14J), C15F(H15I,H15J)
5.b Aromatic/amide H refined with riding coordinates:
 C23D(H23D), C24D(H24D), C25D(H25D), C26D(H26D), C27D(H27D), C1A(H1A),
 C2A(H2A), C3A(H3A), C4A(H4A), C7A(H7A), C9A(H9A), C12A(H12A), C13A(H13A),
 C14A(H14A), C15A(H15A), C17A(H17A), C19A(H19A), C21A(H21A), C22A(H22A),
 C23A(H23A), C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A), C30A(H30A),
 C31A(H31A), C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A), C38A(H38A),
 C40A(H40A), C43A(H43A), C44A(H44A), C45A(H45A), C46A(H46A), C48A(H48A),
 C50A(H50A), C52A(H52A), C53A(H53A), C54A(H54A), C56A(H56A), C57A(H57A),
 C58A(H58A), C59A(H59A), C61A(H61A), C62A(H62A), C1B(H1B), C2B(H2B), C3B(H3B),
 C4B(H4B), C7B(H7B), C9B(H9B), C12B(H12B), C13B(H13B), C14B(H14B), C15B(H15B),
 C17B(H17B), C19B(H19B), C21B(H21B), C22B(H22B), C23B(H23B), C25B(H25B),
 C26B(H26B), C27B(H27B), C28B(H28B), C30B(H30B), C31B(H31B), C32B(H32B),
 C33B(H33B), C34B(H34B), C35B(H35B), C38B(H38B), C40B(H40B), C43B(H43B),
 C44B(H44B), C45B(H45B), C46B(H46B), C48B(H48B), C50B(H50B), C52B(H52B),
 C53B(H53B), C54B(H54B), C56B(H56B), C57B(H57B), C58B(H58B), C59B(H59B),
 C61B(H61B), C62B(H62B), C2C(H2C), C3C(H3C), C4C(H4C), C5C(H5C), C6C(H6C),
 C8C(H8C), C9C(H9C), C10C(H10C), C11C(H11C), C12C(H12C), C17C(H17C), C18C(H18C),
  C19C(H19C), C20C(H20C), C21C(H21C), C23C(H23C), C24C(H24C), C25C(H25C),
 C26C(H26C), C27C(H27C), C2D(H2D), C3D(H3D), C4D(H4D), C5D(H5D), C6D(H6D),
 C8D(H8D), C9D(H9D), C10D(H10D), C11D(H11D), C12D(H12D), C17D(H17D), C18D(H18D),
  C19D(H19D), C20D(H20D), C21D(H21D), C2E(H2E), C3E(H3E), C4E(H4E), C5E(H5E),
 C6E(H6E), C8E(H8E), C9E(H9E), C10E(H10E), C11E(H11E), C12E(H12E), C17E(H17E),
 C18E(H18E), C19E(H19E), C20E(H20E), C21E(H21E), C23E(H23E), C24E(H24E),
 C25E(H25E), C26E(H26E), C27E(H27E), C2F(H2F), C3F(H3F), C4F(H4F), C5F(H5F),
 C6F(H6F), C8F(H8F), C9F(H9F), C10F(H10F), C11F(H11F), C12F(H12F), C17F(H17F),
 C18F(H18F), C19F(H19F), C20F(H20F), C21F(H21F), C23F(H23F), C24F(H24F),
 C25F(H25F), C26F(H26F), C27F(H27F)
5.c Fitted hexagon refined as free rotating group:
 C22D(C23D,C24D,C25D,C26D,C27D), C1C(C2C,C3C,C4C,C5C,C6C), C7C(C8C,C9C,C10C,
 C11C,C12C), C16C(C17C,C18C,C19C,C20C,C21C), C22C(C23C,C24C,C25C,C26C,C27C),
 C1D(C2D,C3D,C4D,C5D,C6D), C7D(C8D,C9D,C10D,C11D,C12D), C16D(C17D,C18D,C19D,
 C20D,C21D), C1E(C2E,C3E,C4E,C5E,C6E), C7E(C8E,C9E,C10E,C11E,C12E), C16E(C17E,
 C18E,C19E,C20E,C21E), C22E(C23E,C24E,C25E,C26E,C27E), C1F(C2F,C3F,C4F,C5F,C6F),
  C7F(C8F,C9F,C10F,C11F,C12F), C16F(C17F,C18F,C19F,C20F,C21F), C22F(C23F,C24F,
 C25F,C26F,C27F)
;
_shelx_res_checksum              41585
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'