Ligand-directed structure evolution from a titanium-oxo cluster to coordination capsule and one-dimensional coordination polymer based on {Ti3O} units
Meng, Min; Liao, Lingrong; Zheng, Qi; Xuan, Weimin; New Journal of Chemistry 47 (2023) 11312–11317; doi:10.1039/D3NJ01172K

data_7062482
_publ_section_title
;
 Ligand-directed structure evolution from a titanium-oxo cluster to
 coordination capsule and one-dimensional coordination polymer based on
 {Ti3O} units
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11312
_journal_page_last               11317
_journal_paper_doi               10.1039/D3NJ01172K
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety
'C162 H324 Cl3 Cu3 N6 O78 P6 Ti18, 5.25[H2O], 2[C3H8O]'
_chemical_formula_sum            'C168 H350.5 Cl3 Cu3 N6 O85.25 P6 Ti18'
_chemical_formula_weight         5164.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-05-07
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-05-07 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.5160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.5953(7)
_cell_length_b                   19.5028(5)
_cell_length_c                   47.0477(12)
_cell_measurement_reflns_used    23087
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      0.941
_cell_measurement_theta_min      0.897
_cell_volume                     25296.0(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       Apex4
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            175523
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.543
_diffrn_reflns_theta_min         2.908
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    6.118
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       block
_exptl_crystal_F_000             10826
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.896
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1735
_refine_ls_number_reflns         23087
_refine_ls_number_restraints     2056
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0986
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1675P)^2^+83.2929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2821
_refine_ls_wR_factor_ref         0.2940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18610
_reflns_number_total             23087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj01172k2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7062479--7062482.cif.'
_cod_original_formula_sum        'C168 H350.50 Cl3 Cu3 N6 O85.25 P6 Ti18'
_cod_database_code               7062482
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.750
_shelx_estimated_absorpt_t_min   0.580
_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
2. Restrained distances
 C42A-C33A = C42B-C33B = C40A-C33A = C40B-C33B
 1.43 with sigma of 0.02
 C78A-C74A = C78B-C74B = C78B-C73B = C78A-C73A
 1.43 with sigma of 0.02
 C75-C58
 1.43 with sigma of 0.02
 C45B-C25B = C45A-C25A = C38B-C25B = C38A-C25A
 1.43 with sigma of 0.02
 O21-C25B = O21-C25A
 1.38 with sigma of 0.02
 C54B-C46B = C46B-C55B
 1.43 with sigma of 0.02
 Ti9-C25A
 3.2 with sigma of 0.02
 C79-C65 = C65-C67
 1.54 with sigma of 0.02
 C25B-C45B = C38B-C25B
 1.43 with sigma of 0.02
 C65-C67 = C79-C65
 1.43 with sigma of 0.02
 C69B-C50B
 1.43 with sigma of 0.02
 C71B-C41B = C72B-C41B
 1.43 with sigma of 0.02
 C77-C76 = C76-C81 = C82-C84 = C83-C82
 1.43 with sigma of 0.02
 O2-C76 = O2-C82
 1.32 with sigma of 0.02
 C58-C56 = C75-C58
 1.43 with sigma of 0.02
 O3-C41B = O3-C41A
 1.38 with sigma of 0.02
 C72B-C41B = C72A-C41A = C71B-C41B = C71A-C41A
 1.43 with sigma of 0.02
 C72A-C71A
 2.57 with sigma of 0.02
 C70B-C50B = C69A-C50A = C69B-C50B = C70A-C50A
 1.43 with sigma of 0.02
 O7-C50B = O7-C50A
 1.38 with sigma of 0.02
 O9-C62B = O9-C62A
 1.38 with sigma of 0.02
 C62B-C49B = C62A-C49A = C62B-C61B = C62A-C61A
 1.43 with sigma of 0.02
 C54B-C46B = C55B-C46B = C55A-C46A = C54A-C46A
 1.43 with sigma of 0.02
 O35-C46A = O35-C46B
 1.38 with sigma of 0.02
 C48A-C32A = C48B-C32B = C43B-C32B = C43A-C32A
 1.43 with sigma of 0.02
 O31-C32A = O31-C32B
 1.38 with sigma of 0.02
 C57A-C47A = C57B-C47B = C47A-C44A = C47B-C44B
 1.43 with sigma of 0.02
 O23-C47B = O23-C47A
 1.38 with sigma of 0.02
 O3-C71A
 2.3 with sigma of 0.02
 O5-C33B = O5-C33A
 1.38 with sigma of 0.02
 O19B-C78B = O19A-C78A
 1.38 with sigma of 0.02
 C73A-C74A
 2.3 with sigma of 0.02
 C84-C83
 2.6 with sigma of 0.02
 C62B-C61B
 2.6 with sigma of 0.02
 C62B-C49B = C62B-C61B
 1.51 with sigma of 0.02
 C61B-O9
 2.4 with sigma of 0.02
 O9-C49B
 2.4 with sigma of 0.02
 C62B-C61B = C62B-C49B
 1.51 with sigma of 0.02
 C61B-C49B
 2.6 with sigma of 0.02
 O9-C62B
 1.402 with sigma of 0.02
 C48A-C43A
 2.4 with sigma of 0.02
 C79-C67
 2.4 with sigma of 0.02
 C80-C63
 1.51 with sigma of 0.02
 C56-C58
 1.51 with sigma of 0.02
 C65-C79
 1.51 with sigma of 0.02
 C16-C29
 1.51 with sigma of 0.02
 C59-C60
 1.51 with sigma of 0.02
 C52-C36
 1.51 with sigma of 0.02
 C63-C68
 1.51 with sigma of 0.02
 C37-C66
 1.51 with sigma of 0.02
 C36-C52
 1.51 with sigma of 0.02
 C36-C53
 1.51 with sigma of 0.02
 C55B-C54B
 2.4 with sigma of 0.02
 C54B-C46B = C55B-C46B
 1.51 with sigma of 0.02
 O35-C54B
 2.3 with sigma of 0.02
 O21-C45A
 2.4 with sigma of 0.02
 C63A-Ti3
 3 with sigma of 0.01
 C9-C14 \\sim C9-C14A
 with sigma of 0.01
 C80-C63 \\sim C80A-C63A
 with sigma of 0.02
 C68A-C80A \\sim C68-C80
 with sigma of 0.02
 C68-C63 \\sim C68A-C63A
 with sigma of 0.02
 C79A-C67A \\sim C79-C67
 with sigma of 0.02
 C79A-C65A \\sim C79-C65
 with sigma of 0.02
 C52A-C36A \\sim C52-C36
 with sigma of 0.02
 C53A-C36A \\sim C52A-C36A
 with sigma of 0.02
 C53A-C52A \\sim C53-C52
 with sigma of 0.02
 O26-C36A \\sim O26-C36
 with sigma of 0.02
 C66A-C37A \\sim C66-C37
 with sigma of 0.02
 C51-C37 \\sim C51A-C37A
 with sigma of 0.02
 O27-C37 \\sim O27-C37A
 with sigma of 0.02
 C51-C66 \\sim C51A-C66A
 with sigma of 0.02
 C67A-C65A \\sim C67-C65
 with sigma of 0.02
 O17-C65A \\sim O17-C65
 with sigma of 0.02
 O37-C63A \\sim O37-C63
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C63 \\sim C68 \\sim C80 \\sim C63A \\sim C80A \\sim C68A \\sim O37: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C65 \\sim C67 \\sim C79 \\sim C67A \\sim C79A \\sim C65A \\sim O17: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C36 \\sim C52 \\sim C53 \\sim C36A \\sim C52A \\sim C53A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C51 \\sim C66A \\sim C37 \\sim C66 \\sim C51A \\sim C37A \\sim O27: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C80A, C68A, C63A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C79A, C65A, C67A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C50A, O7, C69A, C70A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C50A, C69A, C70A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C52, C36, C53
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C53A, C36A, C52A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C51, C37, C66
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C51A, C37A, C66A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C79, C67, C65
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C80, C63, C68
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Same fragment restrains
{C10, C11, N2, C12, C13, C14} sigma for 1-2: 0.01, 1-3: 0.04
as in
{C10A, C11A, N2A, C12A, C13A, C14A}
6. Others
 Sof(C76)=Sof(H76)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C81)=Sof(H81A)=
 Sof(H81B)=Sof(H81C)=1-FVAR(1)
 Sof(C82)=Sof(H82)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=Sof(C84)=Sof(H84A)=
 Sof(H84B)=Sof(H84C)=FVAR(1)
 Sof(C41B)=Sof(H41B)=Sof(C71B)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72B)=
 Sof(H72A)=Sof(H72B)=Sof(H72C)=1-FVAR(2)
 Sof(C41A)=Sof(H41A)=Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(C72A)=
 Sof(H72D)=Sof(H72E)=Sof(H72F)=FVAR(2)
 Sof(C50B)=Sof(H50B)=Sof(C69B)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70B)=
 Sof(H70A)=Sof(H70B)=Sof(H70C)=1-FVAR(3)
 Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C50A)=Sof(H50A)=Sof(C70A)=
 Sof(H70D)=Sof(H70E)=Sof(H70F)=FVAR(3)
 Sof(C49B)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C61B)=Sof(H61A)=Sof(H61B)=
 Sof(H61C)=Sof(C62B)=Sof(H62B)=1-FVAR(4)
 Sof(C62A)=Sof(H62A)=Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C61A)=
 Sof(H61D)=Sof(H61E)=Sof(H61F)=FVAR(4)
 Sof(C46B)=Sof(H46B)=Sof(C54B)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55B)=
 Sof(H55A)=Sof(H55B)=Sof(H55C)=1-FVAR(5)
 Sof(C46A)=Sof(H46A)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C54A)=
 Sof(H54D)=Sof(H54E)=Sof(H54F)=FVAR(5)
 Sof(C32B)=Sof(H32B)=Sof(C43B)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C48B)=
 Sof(H48A)=Sof(H48B)=Sof(H48C)=1-FVAR(6)
 Sof(C32A)=Sof(H32A)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C43A)=
 Sof(H43D)=Sof(H43E)=Sof(H43F)=FVAR(6)
 Sof(C44B)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C47B)=Sof(H47B)=Sof(C57B)=
 Sof(H57A)=Sof(H57B)=Sof(H57C)=1-FVAR(7)
 Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C47A)=Sof(H47A)=Sof(C57A)=
 Sof(H57D)=Sof(H57E)=Sof(H57F)=FVAR(7)
 Sof(C33B)=Sof(H33B)=Sof(C40B)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C42B)=
 Sof(H42A)=Sof(H42B)=Sof(H42C)=1-FVAR(8)
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C33A)=Sof(H33A)=Sof(C40A)=
 Sof(H40D)=Sof(H40E)=Sof(H40F)=FVAR(8)
 Sof(C25B)=Sof(H25B)=Sof(C38B)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C45B)=
 Sof(H45A)=Sof(H45B)=Sof(H45C)=1-FVAR(9)
 Sof(C25A)=Sof(H25A)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C38A)=
 Sof(H38D)=Sof(H38E)=Sof(H38F)=FVAR(9)
 Sof(O19B)=Sof(C73B)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C74B)=Sof(H74A)=
 Sof(H74B)=Sof(H74C)=Sof(C78B)=Sof(H78B)=1-FVAR(10)
 Sof(O19A)=Sof(C78A)=Sof(H78A)=Sof(C73A)=Sof(H73D)=Sof(H73E)=Sof(H73F)=
 Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=FVAR(10)
 Sof(C36A)=Sof(H36A)=Sof(C52A)=Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(C53A)=
 Sof(H53D)=Sof(H53E)=Sof(H53F)=1-FVAR(11)
 Sof(C36)=Sof(H36)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C53)=Sof(H53A)=
 Sof(H53B)=Sof(H53C)=FVAR(11)
 Sof(C37A)=Sof(H37A)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C66A)=
 Sof(H66D)=Sof(H66E)=Sof(H66F)=1-FVAR(12)
 Sof(C37)=Sof(H37)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C66)=Sof(H66A)=
 Sof(H66B)=Sof(H66C)=FVAR(12)
 Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(C79A)=Sof(H79D)=Sof(H79E)=
 Sof(H79F)=Sof(C65A)=Sof(H65A)=1-FVAR(13)
 Sof(C65)=Sof(H65)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C79)=Sof(H79A)=
 Sof(H79B)=Sof(H79C)=FVAR(13)
 Sof(C63A)=Sof(H63A)=Sof(C80A)=Sof(H80D)=Sof(H80E)=Sof(H80F)=Sof(C68A)=
 Sof(H68D)=Sof(H68E)=Sof(H68F)=1-FVAR(14)
 Sof(C63)=Sof(H63)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C80)=Sof(H80A)=
 Sof(H80B)=Sof(H80C)=FVAR(14)
 Fixed Sof: Cu2(0.5) C10(0.5) H10(0.5) C11(0.5) H11(0.5) N2(0.5) C12(0.5)
 H12(0.5) C13(0.5) H13(0.5) C14(0.5) C10A(0.5) H10A(0.5) C11A(0.5) H11A(0.5)
 N2A(0.5) C12A(0.5) H12A(0.5) C13A(0.5) H13A(0.5) C14A(0.5)
7.a Riding coordinates:
 C40B(H40A,H40B,H40C), C73B(H73A,H73B,H73C), C79A(H79D,H79E,H79F), C80A(H80D,
 H80E,H80F), C68A(H68D,H68E,H68F)
7.b Ternary CH refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C25B(H25B), C31(H31), C32B(H32B), C33B(H33B),
 C36(H36), C37(H37), C39(H39), C41B(H41B), C46B(H46B), C47B(H47B), C50B(H50B),
 C58(H58), C59(H59), C62B(H62B), C63(H63), C65(H65), C76(H76), C78B(H78B),
 C82(H82), C41A(H41A), C50A(H50A), C62A(H62A), C46A(H46A), C32A(H32A),
 C47A(H47A), C33A(H33A), C25A(H25A), C78A(H78A), C36A(H36A), C37A(H37A),
 C65A(H65A), C63A(H63A)
7.c Me refined with riding coordinates:
 C44B(H44A,H44B,H44C), C49B(H49A,H49B,H49C), C54B(H54A,H54B,H54C), C55B(H55A,
 H55B,H55C), C57B(H57A,H57B,H57C), C61B(H61A,H61B,H61C), C72B(H72A,H72B,H72C),
 C74B(H74A,H74B,H74C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C71A(H71D,H71E,
 H71F), C72A(H72D,H72E,H72F), C69A(H69D,H69E,H69F), C70A(H70D,H70E,H70F),
 C49A(H49D,H49E,H49F), C55A(H55D,H55E,H55F), C54A(H54D,H54E,H54F), C45A(H45D,
 H45E,H45F), C38A(H38D,H38E,H38F), C73A(H73D,H73E,H73F), C74A(H74D,H74E,H74F)
7.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C10A(H10A), C11A(H11A), C12A(H12A),
 C13A(H13A), C15(H15), C19(H19), C26(H26), C28(H28), C1(H1A), C2(H2A), C4(H4),
 C5(H5)
7.e Fitted hexagon refined as free rotating group:
 C10(C11,N2,C12,C13,C14), C1(C2,C3,C4,C5,N1)
7.f Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38B(H38A,H38B,H38C),
 C42B(H42A,H42B,H42C), C43B(H43A,H43B,H43C), C45B(H45A,H45B,H45C), C48B(H48A,
 H48B,H48C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C56(H56A,H56B,H56C), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69B(H69A,H69B,H69C),
 C70B(H70A,H70B,H70C), C71B(H71A,H71B,H71C), C75(H75A,H75B,H75C), C77(H77A,H77B,
 H77C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C),
 C61A(H61D,H61E,H61F), C48A(H48D,H48E,H48F), C43A(H43D,H43E,H43F), C44A(H44D,
 H44E,H44F), C57A(H57D,H57E,H57F), C42A(H42D,H42E,H42F), C40A(H40D,H40E,H40F),
 C52A(H52D,H52E,H52F), C53A(H53D,H53E,H53F), C51A(H51D,H51E,H51F), C66A(H66D,
 H66E,H66F), C67A(H67D,H67E,H67F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              27434
_shelx_hkl_checksum              82398
_shelx_fab_checksum              93000
_olex2_submission_special_instructions 'No special instructions were received'