Syntheses and structures of dimesitylphosphinite complexes of alkali metals and their catalytic activity in hydrophosphorylation reactions.
Fener, Benjamin E.; Schüler, Philipp; Liebing, Phil; Görls, Helmar; Westerhausen, Matthias; Dalton transactions (Cambridge, England : 2003) 54 (2024) 181–197; doi:10.1039/d4dt02721c

data_7717343
_publ_section_title
;
 Syntheses and structures of dimesitylphosphinite complexes of alkali
 metals and their catalytic activity in hydrophosphorylation reactions.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              181
_journal_page_last               197
_journal_paper_doi               10.1039/d4dt02721c
_journal_volume                  54
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C52 H76 Na2 O6 P2'
_chemical_formula_sum            'C52 H76 Na2 O6 P2'
_chemical_formula_weight         905.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.606(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.729(2)
_cell_length_b                   15.1741(17)
_cell_length_c                   16.7183(17)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.091
_cell_measurement_theta_min      2.219
_cell_volume                     5131.9(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016)'
_computing_data_collection       'SAINT V8.40B (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016)'
_computing_molecular_graphics    'Diamond 4 (Brandenburg, 1997)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX II'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius Kappa-CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57108
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.007
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.8595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1194 before and 0.0690 after correction.
The Ratio of minimum to maximum transmission is 0.8856.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_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     1487
_refine_ls_number_reflns         16611
_refine_ls_number_restraints     657
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+6.5281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1562
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                11889
_reflns_number_total             16611
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02721c2.cif
_cod_data_source_block           bn00806
_cod_depositor_comments
'Adding full bibliography for 7717331--7717346.cif.'
_cod_original_cell_volume        5131.9(10)
_cod_database_code               7717343
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.970
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P2-C28A \\sim P2-C28B
 with sigma of 0.02
 C28A-C29A \\sim C28B-C29B
 with sigma of 0.02
 C28A-C33A \\sim C28B-C33B
 with sigma of 0.02
 C29A-C30A \\sim C29B-C30B
 with sigma of 0.02
 C29A-C34A \\sim C29B-C34B
 with sigma of 0.02
 C30A-C31A \\sim C30B-C31B
 with sigma of 0.02
 C31A-C32A \\sim C31B-C32B
 with sigma of 0.02
 C31A-C35A \\sim C31B-C35B
 with sigma of 0.02
 C32A-C33A \\sim C32B-C33B
 with sigma of 0.02
 C33A-C36A \\sim C33B-C36B
 with sigma of 0.02
 P2-C29A \\sim P2-C29B
 with sigma of 0.04
 P2-C33A \\sim P2-C33B
 with sigma of 0.04
 C28A-C30A \\sim C28B-C30B
 with sigma of 0.04
 C28A-C32A \\sim C28B-C32B
 with sigma of 0.04
 C28A-C34A \\sim C28B-C34B
 with sigma of 0.04
 C28A-C36A \\sim C28B-C36B
 with sigma of 0.04
 C29A-C31A \\sim C29B-C31B
 with sigma of 0.04
 C29A-C33A \\sim C29B-C33B
 with sigma of 0.04
 C30A-C32A \\sim C30B-C32B
 with sigma of 0.04
 C30A-C34A \\sim C30B-C34B
 with sigma of 0.04
 C30A-C35A \\sim C30B-C35B
 with sigma of 0.04
 C31A-C33A \\sim C31B-C33B
 with sigma of 0.04
 C32A-C35A \\sim C32B-C35B
 with sigma of 0.04
 C32A-C36A \\sim C32B-C36B
 with sigma of 0.04
 C41-C42A \\sim C41-C42B
 with sigma of 0.02
 C42A-C43A \\sim C42B-C43B
 with sigma of 0.02
 C43A-C44 \\sim C43B-C44
 with sigma of 0.02
 C41-C43A \\sim C41-C43B
 with sigma of 0.04
 C42A-C44 \\sim C42B-C44
 with sigma of 0.04
 C49-C50A \\sim C49-C50B
 with sigma of 0.02
 C50A-C51A \\sim C50B-C51B
 with sigma of 0.02
 C51A-C52 \\sim C51B-C52
 with sigma of 0.02
 C49-C51A \\sim C49-C51B
 with sigma of 0.04
 C50A-C52 \\sim C50B-C52
 with sigma of 0.04
 P4-C71A \\sim P4-C71B
 with sigma of 0.02
 C71A-C72A \\sim C71B-C72B
 with sigma of 0.02
 C71A-C76A \\sim C71B-C76B
 with sigma of 0.02
 C72A-C73A \\sim C72B-C73B
 with sigma of 0.02
 C72A-C77A \\sim C72B-C77B
 with sigma of 0.02
 C73A-C74A \\sim C73B-C74B
 with sigma of 0.02
 C74A-C75A \\sim C74B-C75B
 with sigma of 0.02
 C74A-C78A \\sim C74B-C78B
 with sigma of 0.02
 C75A-C76A \\sim C75B-C76B
 with sigma of 0.02
 C76A-C79A \\sim C76B-C79B
 with sigma of 0.02
 P4-C72A \\sim P4-C72B
 with sigma of 0.04
 P4-C76A \\sim P4-C76B
 with sigma of 0.04
 C71A-C73A \\sim C71B-C73B
 with sigma of 0.04
 C71A-C75A \\sim C71B-C75B
 with sigma of 0.04
 C71A-C77A \\sim C71B-C77B
 with sigma of 0.04
 C71A-C79A \\sim C71B-C79B
 with sigma of 0.04
 C72A-C74A \\sim C72B-C74B
 with sigma of 0.04
 C72A-C76A \\sim C72B-C76B
 with sigma of 0.04
 C73A-C75A \\sim C73B-C75B
 with sigma of 0.04
 C73A-C77A \\sim C73B-C77B
 with sigma of 0.04
 C73A-C78A \\sim C73B-C78B
 with sigma of 0.04
 C74A-C76A \\sim C74B-C76B
 with sigma of 0.04
 C75A-C78A \\sim C75B-C78B
 with sigma of 0.04
 C75A-C79A \\sim C75B-C79B
 with sigma of 0.04
 Na3-O10A \\sim Na3-O10B
 with sigma of 0.02
 O10A-C96A \\sim O10B-C96B
 with sigma of 0.02
 O10A-C93A \\sim O10B-C93B
 with sigma of 0.02
 C96A-C95A \\sim C96B-C95B
 with sigma of 0.02
 C95A-C94A \\sim C95B-C94B
 with sigma of 0.02
 C94A-C93A \\sim C94B-C93B
 with sigma of 0.02
 Na3-C96A \\sim Na3-C96B
 with sigma of 0.04
 Na3-C93A \\sim Na3-C93B
 with sigma of 0.04
 O10A-C95A \\sim O10B-C95B
 with sigma of 0.04
 O10A-C94A \\sim O10B-C94B
 with sigma of 0.04
 C96A-C94A \\sim C96B-C94B
 with sigma of 0.04
 C96A-C93A \\sim C96B-C93B
 with sigma of 0.04
 C95A-C93A \\sim C95B-C93B
 with sigma of 0.04
 Na4-O11A \\sim Na4-O11B
 with sigma of 0.02
 O11A-C97A \\sim O11B-C97B
 with sigma of 0.02
 O11A-C100 \\sim O11B-C101
 with sigma of 0.02
 C97A-C98A \\sim C97B-C98B
 with sigma of 0.02
 C98A-C99A \\sim C98B-C99B
 with sigma of 0.02
 C99A-C100 \\sim C99B-C101
 with sigma of 0.02
 Na4-C97A \\sim Na4-C97B
 with sigma of 0.04
 Na4-C100 \\sim Na4-C101
 with sigma of 0.04
 O11A-C98A \\sim O11B-C98B
 with sigma of 0.04
 O11A-C99A \\sim O11B-C99B
 with sigma of 0.04
 C97A-C99A \\sim C97B-C99B
 with sigma of 0.04
 C97A-C100 \\sim C97B-C101
 with sigma of 0.04
 C98A-C100 \\sim C98B-C101
 with sigma of 0.04
 Na4-O12A \\sim Na4-O12B
 with sigma of 0.02
 O12A-C102 \\sim O12B-C106
 with sigma of 0.02
 O12A-C105 \\sim O12B-C109
 with sigma of 0.02
 C102-C103 \\sim C106-C107
 with sigma of 0.02
 C103-C104 \\sim C107-C108
 with sigma of 0.02
 C104-C105 \\sim C108-C109
 with sigma of 0.02
 Na4-C102 \\sim Na4-C106
 with sigma of 0.04
 Na4-C105 \\sim Na4-C109
 with sigma of 0.04
 O12A-C103 \\sim O12B-C107
 with sigma of 0.04
 O12A-C104 \\sim O12B-C108
 with sigma of 0.04
 C102-C104 \\sim C106-C108
 with sigma of 0.04
 C102-C105 \\sim C106-C109
 with sigma of 0.04
 C103-C105 \\sim C107-C109
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C29A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C28A) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C33A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C34A) \\sim Ueq, Uanis(C34B) \\sim Ueq, Uanis(C35B) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C50B) \\sim Ueq, Uanis(C51B) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C71A) \\sim Ueq, Uanis(C71B) \\sim Ueq, Uanis(C76B) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C76A) \\sim Ueq, Uanis(C77A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C77B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C93B) \\sim Ueq, Uanis(C94B) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C98B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C107) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C28A, C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28B, C29B, C30B, C31B, C32B, C33B, C34B, C35B, C36B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C42A, C43A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C42B, C43B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C50A, C51A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C50B, C51B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C71A, C72A, C73A, C74A, C75A, C76A, C77A, C78A, C79A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C71B, C72B, C73B, C74B, C75B, C76B, C77B, C78B, C79B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O10A, C93A, C94A, C95A, C96A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O10B, C93B, C94B, C95B, C96B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O11A, C97A, C98A, C99A, C100
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O11B, C97B, C98B, C99B, C101
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O12A, C102, C103, C104, C105
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O12B, C106, C107, C108, C109
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C28B)=Sof(C29B)=Sof(C30B)=Sof(H30B)=Sof(C31B)=Sof(C32B)=Sof(H32B)=
 Sof(C33B)=Sof(C34B)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35B)=Sof(H35D)=
 Sof(H35E)=Sof(H35F)=Sof(C36B)=Sof(H36A)=Sof(H36B)=Sof(H36C)=1-FVAR(1)
 Sof(C28A)=Sof(C29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(C32A)=Sof(H32A)=
 Sof(C33A)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35A)=Sof(H35A)=
 Sof(H35B)=Sof(H35C)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=FVAR(1)
 Sof(H41C)=Sof(H41D)=Sof(C42B)=Sof(H42A)=Sof(H42B)=Sof(C43B)=Sof(H43A)=
 Sof(H43B)=Sof(H44C)=Sof(H44D)=1-FVAR(2)
 Sof(H41A)=Sof(H41B)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)=
 Sof(H43D)=Sof(H44A)=Sof(H44B)=FVAR(2)
 Sof(H49C)=Sof(H49D)=Sof(C50B)=Sof(H50C)=Sof(H50D)=Sof(C51B)=Sof(H51A)=
 Sof(H51B)=Sof(H52C)=Sof(H52D)=1-FVAR(3)
 Sof(H49A)=Sof(H49B)=Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(C51A)=Sof(H51C)=
 Sof(H51D)=Sof(H52A)=Sof(H52B)=FVAR(3)
 Sof(C71B)=Sof(C72B)=Sof(C73B)=Sof(H73B)=Sof(C74B)=Sof(C75B)=Sof(H75B)=
 Sof(C76B)=Sof(C77B)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C78B)=Sof(H78A)=
 Sof(H78B)=Sof(H78C)=Sof(C79B)=Sof(H79D)=Sof(H79E)=Sof(H79F)=1-FVAR(4)
 Sof(C71A)=Sof(C72A)=Sof(C73A)=Sof(H73A)=Sof(C74A)=Sof(C75A)=Sof(H75A)=
 Sof(C76A)=Sof(C77A)=Sof(H77D)=Sof(H77E)=Sof(H77F)=Sof(C78A)=Sof(H78D)=
 Sof(H78E)=Sof(H78F)=Sof(C79A)=Sof(H79A)=Sof(H79B)=Sof(H79C)=FVAR(4)
 Sof(O10B)=Sof(C93B)=Sof(H93A)=Sof(H93B)=Sof(C94B)=Sof(H94C)=Sof(H94D)=
 Sof(C95B)=Sof(H95C)=Sof(H95D)=Sof(C96B)=Sof(H96A)=Sof(H96B)=1-FVAR(5)
 Sof(O10A)=Sof(C93A)=Sof(H93C)=Sof(H93D)=Sof(C94A)=Sof(H94A)=Sof(H94B)=
 Sof(C95A)=Sof(H95A)=Sof(H95B)=Sof(C96A)=Sof(H96C)=Sof(H96D)=FVAR(5)
 Sof(O11B)=Sof(C97B)=Sof(H97C)=Sof(H97D)=Sof(C98B)=Sof(H98A)=Sof(H98B)=
 Sof(C99B)=Sof(H99A)=Sof(H99B)=Sof(C101)=Sof(H10C)=Sof(H10D)=1-FVAR(6)
 Sof(O11A)=Sof(C97A)=Sof(H97A)=Sof(H97B)=Sof(C98A)=Sof(H98C)=Sof(H98D)=
 Sof(C99A)=Sof(H99C)=Sof(H99D)=Sof(C100)=Sof(H10A)=Sof(H10B)=FVAR(6)
 Sof(O12B)=Sof(C106)=Sof(H10M)=Sof(H10N)=Sof(C107)=Sof(H10O)=Sof(H10P)=
 Sof(C108)=Sof(H10Q)=Sof(H10R)=Sof(C109)=Sof(H10S)=Sof(H10T)=1-FVAR(7)
 Sof(O12A)=Sof(C102)=Sof(H10E)=Sof(H10F)=Sof(C103)=Sof(H10G)=Sof(H10H)=
 Sof(C104)=Sof(H10I)=Sof(H10J)=Sof(C105)=Sof(H10K)=Sof(H10L)=FVAR(7)
6.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C41(H41C,H41D), C42B(H42A,H42B), C42A(H42C,H42D), C43B(H43A,H43B),
 C43A(H43C,H43D), C44(H44A,H44B), C44(H44C,H44D), C45(H45A,H45B), C46(H46A,
 H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C49(H49C,H49D),
 C50A(H50A,H50B), C50B(H50C,H50D), C51B(H51A,H51B), C51A(H51C,H51D), C52(H52A,
 H52B), C52(H52C,H52D), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B),
 C92(H92A,H92B), C93B(H93A,H93B), C93A(H93C,H93D), C94A(H94A,H94B), C94B(H94C,
 H94D), C95A(H95A,H95B), C95B(H95C,H95D), C96B(H96A,H96B), C96A(H96C,H96D),
 C97A(H97A,H97B), C97B(H97C,H97D), C98B(H98A,H98B), C98A(H98C,H98D), C99B(H99A,
 H99B), C99A(H99C,H99D), C100(H10A,H10B), C101(H10C,H10D), C102(H10E,H10F),
 C103(H10G,H10H), C104(H10I,H10J), C105(H10K,H10L), C106(H10M,H10N), C107(H10O,
 H10P), C108(H10Q,H10R), C109(H10S,H10T)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C14(H14), C21(H21), C23(H23), C30B(H30B),
 C30A(H30A), C32A(H32A), C32B(H32B), C55(H55), C57(H57), C64(H64), C66(H66),
 C73A(H73A), C73B(H73B), C75B(H75B), C75A(H75A), C82(H82), C84(H84)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C34B(H34A,H34B,H34C), C34A(H34D,H34E,H34F),
 C35A(H35A,H35B,H35C), C35B(H35D,H35E,H35F), C36B(H36A,H36B,H36C), C36A(H36D,
 H36E,H36F), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C),
 C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C77B(H77A,H77B,
 H77C), C77A(H77D,H77E,H77F), C78B(H78A,H78B,H78C), C78A(H78D,H78E,H78F),
 C79A(H79A,H79B,H79C), C79B(H79D,H79E,H79F), C86(H86A,H86B,H86C), C87(H87A,H87B,
 H87C), C88(H88A,H88B,H88C)
;
_shelx_res_checksum              9649
_shelx_hkl_checksum              94094
_olex2_submission_special_instructions 'No special instructions were received'