Structural distortion by alkali metal cations modulates the redox and electronic properties of Ce<sup>3+</sup> imidophosphorane complexes.
Boggiano, Andrew C.; Studvick, Chad M.; Steiner, Alexander; Bacsa, John; Popov, Ivan A.; La Pierre, Henry S.; Chemical science 14 (2023) 11708–11717; doi:10.1039/d3sc04262f

data_1569947
_publ_section_title
;
 Structural distortion by alkali metal cations modulates the redox and
 electronic properties of Ce<sup>3+</sup> imidophosphorane complexes.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              11708
_journal_page_last               11717
_journal_paper_doi               10.1039/d3sc04262f
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         '2(C56 H128 Ce N16 Na P4), C4 H10 O'
_chemical_formula_sum            'C116 H266 Ce2 N32 Na2 O P8'
_chemical_formula_weight         2699.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-06
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-03-13 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.179(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1551(7)
_cell_length_b                   23.2285(12)
_cell_length_c                   22.8762(12)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.303
_cell_measurement_theta_min      2.37
_cell_volume                     7425.4(7)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX2  v2016.5-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 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-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.495
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       '\f and \w scans with a narrow frame width'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            225204
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         1.701
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.6392
_exptl_absorpt_correction_T_min  0.5655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1248 before and 0.0981 after correction.
The Ratio of minimum to maximum transmission is 0.8847.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       plate
_exptl_crystal_F_000             2904
_exptl_crystal_recrystallization_method
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.374
_exptl_crystal_size_min          0.228
_refine_diff_density_max         1.961
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.00088(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         22555
_refine_ls_number_restraints     2567
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+18.6239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19522
_reflns_number_total             22555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04262f2.cif
_cod_data_source_block           ab-b174
_cod_depositor_comments
'Adding full bibliography for 1569945--1569949.cif.'
_cod_database_code               1569947
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.847
_shelx_estimated_absorpt_t_min   0.740
_olex2_refinement_description
;
1. Shared sites
{N3A, N3B}
{N4A, N4B}
{N1A, N1B}
{N2A, N2B}
2. Restrained distances
 O1S_1-C1S_1
 2.3917 with sigma of 0.004
 O1S_1-C3S_1 = O1S_1-C2S_1
 1.4204 with sigma of 0.002
 C4S_1-C3S_1 = C2S_1-C1S_1
 1.5202 with sigma of 0.002
 C2S_1-C3S_1
 2.3753 with sigma of 0.004
 P1B-N6B \\sim P1A-N6A \\sim P1B-N5B \\sim P1A-N5A
 with sigma of 0.002
 N9A-C17A \\sim N9B-C17B \\sim N8A-C21A \\sim N8B-C21B
 with sigma of 0.02
 N8B-C15B \\sim N8A-C15A \\sim N9B-C16B \\sim N9A-C16A
 with sigma of 0.02
 C34A-C31A \\sim C32A-C31A \\sim C33A-C31A \\sim C37A-C35A \\sim C38A-C35A
\\sim C36A-C35A
 with sigma of 0.01
 C36A-C35A \\sim C38A-C35A \\sim C37A-C35A
 with sigma of 0.01
 N11B-C35B \\sim N12B-C31B
 with sigma of 0.002
 C38B-C36B \\sim C36B-C37B \\sim C38B-C37B
 with sigma of 0.002
 O1S_1-C4S_1 \\sim O1S_1-C1S_1
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C1S_1 \\sim C4S_1: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C2S_1 \\sim C3S_1: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C42B) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C56B) \\sim Ueq,
Uanis(C26B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma
of 0.003 and sigma for terminal atoms of 0.006
Uanis(C2B) \\sim Ueq, Uanis(C2A) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C3B) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C5A)
\\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C55A) \\sim Ueq, Uanis(C55B) \\sim Ueq, Uanis(C56A) \\sim Ueq,
Uanis(C56B) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C41B) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C42B) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.004
Uanis(C39A) \\sim Ueq, Uanis(C40A) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C15B) \\sim Ueq, Uanis(C16B) \\sim Ueq, Uanis(C25B) \\sim Ueq,
Uanis(C26B) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(N16B) \\sim Ueq, Uanis(N11B) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(N13B) \\sim Ueq, Uanis(N11B) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(Na1B) = Uanis(Na1A)
Uanis(P1B) = Uanis(P1A)
Uanis(N1A) = Uanis(N1B)
Uanis(N5A) = Uanis(N5B)
Uanis(N6A) = Uanis(N6B)
Uanis(N7A) = Uanis(N7B)
Uanis(C1A) = Uanis(C1B)
Uanis(C2A) = Uanis(C2B)
Uanis(C7A) = Uanis(C7B)
Uanis(C8A) = Uanis(C10B)
Uanis(C9A) = Uanis(C8B)
Uanis(C10A) = Uanis(C9B)
Uanis(C3A) = Uanis(C3B)
Uanis(C4A) = Uanis(C4B)
Uanis(C5A) = Uanis(C5B)
Uanis(C6A) = Uanis(C6B)
Uanis(C13A) = Uanis(C13B)
Uanis(C14A) = Uanis(C14B)
Uanis(C11A) = Uanis(C11B)
Uanis(C12A) = Uanis(C12B)
Uanis(P2A) = Uanis(P2B)
Uanis(N2A) = Uanis(N2B)
Uanis(N8A) = Uanis(N8B)
Uanis(N9A) = Uanis(N9B)
Uanis(N10A) = Uanis(N10B)
Uanis(C15A) = Uanis(C15B)
Uanis(C16A) = Uanis(C16B)
Uanis(C21A) = Uanis(C21B)
Uanis(C22A) = Uanis(C22B)
Uanis(C23A) = Uanis(C23B)
Uanis(C24A) = Uanis(C24B)
Uanis(C17A) = Uanis(C17B)
Uanis(C18A) = Uanis(C18B)
Uanis(C19A) = Uanis(C19B)
Uanis(C20A) = Uanis(C20B)
Uanis(C27A) = Uanis(C27B)
Uanis(C28A) = Uanis(C28B)
Uanis(C25A) = Uanis(C25B)
Uanis(C26A) = Uanis(C26B)
Uanis(P4A) = Uanis(P4B)
Uanis(N4A) = Uanis(N4B)
Uanis(N15A) = Uanis(N15B)
Uanis(N14A) = Uanis(N14B)
Uanis(N16A) = Uanis(N16B)
Uanis(C44A) = Uanis(C44B)
Uanis(C43A) = Uanis(C43B)
Uanis(C45A) = Uanis(C45B)
Uanis(C46A) = Uanis(C46B)
Uanis(C47A) = Uanis(C47B)
Uanis(C48A) = Uanis(C48B)
Uanis(C49A) = Uanis(C49B)
Uanis(C52A) = Uanis(C52B)
Uanis(C50A) = Uanis(C50B)
Uanis(C51A) = Uanis(C51B)
Uanis(C55A) = Uanis(C55B)
Uanis(C56A) = Uanis(C56B)
Uanis(C53A) = Uanis(C53B)
Uanis(C54A) = Uanis(C54B)
Uanis(P3A) = Uanis(P3B)
Uanis(N3A) = Uanis(N3B)
Uanis(N12A) = Uanis(N12B)
Uanis(N11A) = Uanis(N11B)
Uanis(N13A) = Uanis(N13B)
Uanis(C30A) = Uanis(C30B)
Uanis(C29A) = Uanis(C29B)
Uanis(C31A) = Uanis(C31B)
Uanis(C32A) = Uanis(C32B)
Uanis(C33A) = Uanis(C33B)
Uanis(C34A) = Uanis(C34B)
Uanis(C35A) = Uanis(C35B)
Uanis(C38A) = Uanis(C36B)
Uanis(C36A) = Uanis(C37B)
Uanis(C37A) = Uanis(C38B)
Uanis(C41A) = Uanis(C41B)
Uanis(C42A) = Uanis(C42B)
Uanis(C39A) = Uanis(C39B)
Uanis(C40A) = Uanis(C40B)
Uanis(C37B) = Uanis(C36B) = Uanis(C38B)
4. Rigid body (RIGU) restrains
 Ce1, N3B, N4B, N1A, N2A, Na1A, P3B, P4B, P1A, P2A, N8A, N5A, C8A, C22A, N13B,
 N11B, N12B, N15B, N14B, N16B, N7A, N6A, N10A, N9A, C15A, C21A, C1A, C7A, C41B,
 C39B, C29B, C35B, C30B, C31B, C44B, C45B, C43B, C49B, C55B, C53B, C13A, C11A,
 C2A, C3A, C27A, C25A, C16A, C17A, C24A, C23A, C9A, C10A, C42B, C40B, C38B,
 C37B, C36B, C32B, C33B, C34B, C46B, C47B, C48B, C52B, C50B, C51B, C56B, C54B,
 C14A, C12A, C4A, C5A, C6A, C28A, C26A, C18A, C19A, C20A
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 N5B, Ce1, N3A, N4A, N1B, N2B, Na1B, P3A, P4A, P1B, P2B, C22B, C10B, N12A,
 N11A, N13A, N15A, N14A, N16A, N7B, N6B, N10B, N9B, N8B, C1B, C7B, C21B, C30A,
 C31A, C29A, C35A, C41A, C39A, C44A, C45A, C43A, C49A, C55A, C53A, C13B, C11B,
 C2B, C3B, C27B, C25B, C16B, C17B, C15B, C8B, C9B, C23B, C24B, C32A, C33A, C34A,
  C37A, C36A, C38A, C42A, C40A, C46A, C47A, C48A, C52A, C50A, C51A, C56A, C54A,
 C14B, C12B, C4B, C5B, C6B, C28B, C26B, C18B, C19B, C20B
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 P4B, N4B, N15B, N14B, N16B, C44B, C43B, C45B, C46B, C47B, C48B, C49B, C52B,
 C50B, C51B, C55B, C56B, C53B, C54B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.003
 P3B, N3B, N12B, N11B, N13B, C30B, C29B, C31B, C32B, C33B, C34B, C35B, C36B,
 C37B, C38B, C41B, C42B, C39B, C40B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.003
 O1S_1, C1S_1, C2S_1, C3S_1, C4S_1
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.002
5. Same fragment restrains
{P1A, N1A, N5A, N6A, N7A, C1A, C2A, C7A, C8A, C9A, C10A, C3A, C4A, C5A, C6A,
C13A, C14A, C11A, C12A} sigma for 1-2: 0.002, 1-3: 0.004
as in
{P2A, N2A, N8A, N9A, N10A, C15A, C16A, C21A, C22A, C23A, C24A, C17A, C18A,
C19A, C20A, C27A, C28A, C25A, C26A}
{P1B, N1B, N5B, N6B, N7B, C1B, C2B, C7B, C10B, C8B, C9B, C3B, C4B, C5B, C6B,
C13B, C14B, C11B, C12B} sigma for 1-2: 0.002, 1-3: 0.002
as in
{P4B, N4B, N15B, N14B, N16B, C44B, C43B, C45B, C46B, C47B, C48B, C49B, C52B,
C50B, C51B, C55B, C56B, C53B, C54B}
{P1B, N1B, N5B, N6B, N7B, C1B, C2B, C7B, C10B, C8B, C9B, C3B, C4B, C5B, C6B,
C13B, C14B, C11B, C12B} sigma for 1-2: 0.002, 1-3: 0.002
as in
{P2B, N2B, N8B, N9B, N10B, C15B, C16B, C21B, C22B, C23B, C24B, C17B, C18B,
C19B, C20B, C27B, C28B, C25B, C26B}
{P1B, N1B, N5B, N6B, N7B, C1B, C2B, C7B, C10B, C8B, C9B, C3B, C4B, C5B, C6B,
C13B, C14B, C11B, C12B} sigma for 1-2: 0.002, 1-3: 0.002
as in
{P3B, N3B, N12B, N11B, N13B, C30B, C29B, C31B, C32B, C33B, C34B, C35B, C36B,
C37B, C38B, C41B, C42B, C39B, C40B}
{P1A, N1A, N5A, N6A, N7A, C1A, C2A, C7A, C8A, C9A, C10A, C3A, C4A, C5A, C6A,
C13A, C14A, C11A, C12A} sigma for 1-2: 0.002, 1-3: 0.004
as in
{P1B, N1B, N5B, N6B, N7B, C1B, C2B, C7B, C10B, C8B, C9B, C3B, C4B, C5B, C6B,
C13B, C14B, C11B, C12B}
{P1A, N1A, N5A, N6A, N7A, C1A, C2A, C7A, C8A, C9A, C10A, C3A, C4A, C5A, C6A,
C13A, C14A, C11A, C12A} sigma for 1-2: 0.002, 1-3: 0.002
as in
{P3A, N3A, N12A, N11A, N13A, C30A, C29A, C31A, C32A, C33A, C34A, C35A, C38A,
C36A, C37A, C41A, C42A, C39A, C40A}
{P1A, N1A, N5A, N6A, N7A, C1A, C2A, C7A, C8A, C9A, C10A, C3A, C4A, C5A, C6A,
C13A, C14A, C11A, C12A} sigma for 1-2: 0.002, 1-3: 0.004
as in
{P4A, N4A, N15A, N14A, N16A, C44A, C43A, C45A, C46A, C47A, C48A, C49A, C52A,
C50A, C51A, C55A, C56A, C53A, C54A}
6. Others
 Fixed Sof: Na1A(0.5) P1A(0.5) N1A(0.5) N5A(0.5) N6A(0.5) N7A(0.5) C1A(0.5)
 H1AA(0.5) H1AB(0.5) C2A(0.5) H2AA(0.5) H2AB(0.5) C7A(0.5) C8A(0.5) H8AA(0.5)
 H8AB(0.5) H8AC(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) H9AC(0.5) C10A(0.5) H10A(0.5)
 H10B(0.5) H10C(0.5) C3A(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5) H4AC(0.5) C5A(0.5)
 H5AA(0.5) H5AB(0.5) H5AC(0.5) C6A(0.5) H6AA(0.5) H6AB(0.5) H6AC(0.5) C13A(0.5)
 H13A(0.5) H13B(0.5) C14A(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C11A(0.5)
 H11A(0.5) H11B(0.5) C12A(0.5) H12A(0.5) H12B(0.5) H12C(0.5) P2A(0.5) N2A(0.5)
 N8A(0.5) N9A(0.5) N10A(0.5) C15A(0.5) H15A(0.5) H15B(0.5) C16A(0.5) H16A(0.5)
 H16B(0.5) C21A(0.5) C22A(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C23A(0.5)
 H23A(0.5) H23B(0.5) H23C(0.5) C24A(0.5) H24A(0.5) H24B(0.5) H24C(0.5)
 C17A(0.5) C18A(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C19A(0.5) H19A(0.5)
 H19B(0.5) H19C(0.5) C20A(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C27A(0.5)
 H27A(0.5) H27B(0.5) C28A(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C25A(0.5)
 H25A(0.5) H25B(0.5) C26A(0.5) H26A(0.5) H26B(0.5) H26C(0.5) P4A(0.5) N4A(0.5)
 N15A(0.5) N14A(0.5) N16A(0.5) C44A(0.5) H44A(0.5) H44B(0.5) C43A(0.5)
 H43A(0.5) H43B(0.5) C45A(0.5) C46A(0.5) H46A(0.5) H46B(0.5) H46C(0.5)
 C47A(0.5) H47A(0.5) H47B(0.5) H47C(0.5) C48A(0.5) H48A(0.5) H48B(0.5)
 H48C(0.5) C49A(0.5) C52A(0.5) H52A(0.5) H52B(0.5) H52C(0.5) C50A(0.5)
 H50A(0.5) H50B(0.5) H50C(0.5) C51A(0.5) H51A(0.5) H51B(0.5) H51C(0.5)
 C55A(0.5) H55A(0.5) H55B(0.5) C56A(0.5) H56A(0.5) H56B(0.5) H56C(0.5)
 C53A(0.5) H53A(0.5) H53B(0.5) C54A(0.5) H54A(0.5) H54B(0.5) H54C(0.5) P3A(0.5)
 N3A(0.5) N12A(0.5) N11A(0.5) N13A(0.5) C30A(0.5) H30A(0.5) H30B(0.5) C29A(0.5)
 H29A(0.5) H29B(0.5) C31A(0.5) C32A(0.5) H32A(0.5) H32B(0.5) H32C(0.5)
 C33A(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C34A(0.5) H34A(0.5) H34B(0.5)
 H34C(0.5) C35A(0.5) C38A(0.5) H38A(0.5) H38B(0.5) H38C(0.5) C36A(0.5)
 H36A(0.5) H36B(0.5) H36C(0.5) C37A(0.5) H37A(0.5) H37B(0.5) H37C(0.5)
 C41A(0.5) H41A(0.5) H41B(0.5) C42A(0.5) H42A(0.5) H42B(0.5) H42C(0.5)
 C39A(0.5) H39A(0.5) H39B(0.5) C40A(0.5) H40A(0.5) H40B(0.5) H40C(0.5) P1B(0.5)
 N1B(0.5) N5B(0.5) N6B(0.5) N7B(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) C2B(0.5)
 H2BA(0.5) H2BB(0.5) C7B(0.5) C10B(0.5) H10D(0.5) H10E(0.5) H10F(0.5) C8B(0.5)
 H8BA(0.5) H8BB(0.5) H8BC(0.5) C9B(0.5) H9BA(0.5) H9BB(0.5) H9BC(0.5) C3B(0.5)
 C4B(0.5) H4BA(0.5) H4BB(0.5) H4BC(0.5) C5B(0.5) H5BA(0.5) H5BB(0.5) H5BC(0.5)
 C6B(0.5) H6BA(0.5) H6BB(0.5) H6BC(0.5) C13B(0.5) H13C(0.5) H13D(0.5) C14B(0.5)
 H14D(0.5) H14E(0.5) H14F(0.5) C11B(0.5) H11C(0.5) H11D(0.5) C12B(0.5)
 H12D(0.5) H12E(0.5) H12F(0.5) P2B(0.5) N2B(0.5) N8B(0.5) N9B(0.5) N10B(0.5)
 C15B(0.5) H15C(0.5) H15D(0.5) C16B(0.5) H16C(0.5) H16D(0.5) C21B(0.5)
 C22B(0.5) H22D(0.5) H22E(0.5) H22F(0.5) C23B(0.5) H23D(0.5) H23E(0.5)
 H23F(0.5) C24B(0.5) H24D(0.5) H24E(0.5) H24F(0.5) C17B(0.5) C18B(0.5)
 H18D(0.5) H18E(0.5) H18F(0.5) C19B(0.5) H19D(0.5) H19E(0.5) H19F(0.5)
 C20B(0.5) H20D(0.5) H20E(0.5) H20F(0.5) C27B(0.5) H27C(0.5) H27D(0.5)
 C28B(0.5) H28D(0.5) H28E(0.5) H28F(0.5) C25B(0.5) H25C(0.5) H25D(0.5)
 C26B(0.5) H26D(0.5) H26E(0.5) H26F(0.5) P4B(0.5) N4B(0.5) N15B(0.5) N14B(0.5)
 N16B(0.5) C44B(0.5) H44C(0.5) H44D(0.5) C43B(0.5) H43C(0.5) H43D(0.5)
 C45B(0.5) C46B(0.5) H46D(0.5) H46E(0.5) H46F(0.5) C47B(0.5) H47D(0.5)
 H47E(0.5) H47F(0.5) C48B(0.5) H48D(0.5) H48E(0.5) H48F(0.5) C49B(0.5)
 C52B(0.5) H52D(0.5) H52E(0.5) H52F(0.5) C50B(0.5) H50D(0.5) H50E(0.5)
 H50F(0.5) C51B(0.5) H51D(0.5) H51E(0.5) H51F(0.5) C55B(0.5) H55C(0.5)
 H55D(0.5) C56B(0.5) H56D(0.5) H56E(0.5) H56F(0.5) C53B(0.5) H53C(0.5)
 H53D(0.5) C54B(0.5) H54D(0.5) H54E(0.5) H54F(0.5) P3B(0.5) N3B(0.5) N12B(0.5)
 N11B(0.5) N13B(0.5) C30B(0.5) H30C(0.5) H30D(0.5) C29B(0.5) H29C(0.5)
 H29D(0.5) C31B(0.5) C32B(0.5) H32D(0.5) H32E(0.5) H32F(0.5) C33B(0.5)
 H33D(0.5) H33E(0.5) H33F(0.5) C34B(0.5) H34D(0.5) H34E(0.5) H34F(0.5)
 C35B(0.5) C36B(0.5) H36D(0.5) H36E(0.5) H36F(0.5) C37B(0.5) H37D(0.5)
 H37E(0.5) H37F(0.5) C38B(0.5) H38D(0.5) H38E(0.5) H38F(0.5) C41B(0.5)
 H41C(0.5) H41D(0.5) C42B(0.5) H42D(0.5) H42E(0.5) H42F(0.5) C39B(0.5)
 H39C(0.5) H39D(0.5) C40B(0.5) H40D(0.5) H40E(0.5) H40F(0.5) Na1B(0.5) O1S(0.5)
 C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) C3S(0.5)
 H3SA(0.5) H3SB(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) H4SC(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C13A(H13A,H13B), C11A(H11A,H11B), C15A(H15A,
 H15B), C16A(H16A,H16B), C27A(H27A,H27B), C25A(H25A,H25B), C44A(H44A,H44B),
 C43A(H43A,H43B), C55A(H55A,H55B), C53A(H53A,H53B), C30A(H30A,H30B), C29A(H29A,
 H29B), C41A(H41A,H41B), C39A(H39A,H39B), C1B(H1BA,H1BB), C2B(H2BA,H2BB),
 C13B(H13C,H13D), C11B(H11C,H11D), C15B(H15C,H15D), C16B(H16C,H16D), C27B(H27C,
 H27D), C25B(H25C,H25D), C44B(H44C,H44D), C43B(H43C,H43D), C55B(H55C,H55D),
 C53B(H53C,H53D), C30B(H30C,H30D), C29B(H29C,H29D), C41B(H41C,H41D), C39B(H39C,
 H39D), C2S(H2SA,H2SB), C3S(H3SA,H3SB)
7.b Me refined with riding coordinates:
 C1S(H1SA,H1SB,H1SC), C4S(H4SA,H4SB,H4SC)
7.c Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C4A(H4AA,H4AB,
 H4AC), C5A(H5AA,H5AB,H5AC), C6A(H6AA,H6AB,H6AC), C14A(H14A,H14B,H14C),
 C12A(H12A,H12B,H12C), C22A(H22A,H22B,H22C), C23A(H23A,H23B,H23C), C24A(H24A,
 H24B,H24C), C18A(H18A,H18B,H18C), C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C),
 C28A(H28A,H28B,H28C), C26A(H26A,H26B,H26C), C46A(H46A,H46B,H46C), C47A(H47A,
 H47B,H47C), C48A(H48A,H48B,H48C), C52A(H52A,H52B,H52C), C50A(H50A,H50B,H50C),
 C51A(H51A,H51B,H51C), C56A(H56A,H56B,H56C), C54A(H54A,H54B,H54C), C32A(H32A,
 H32B,H32C), C33A(H33A,H33B,H33C), C34A(H34A,H34B,H34C), C38A(H38A,H38B,H38C),
 C36A(H36A,H36B,H36C), C37A(H37A,H37B,H37C), C42A(H42A,H42B,H42C), C40A(H40A,
 H40B,H40C), C10B(H10D,H10E,H10F), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC),
 C4B(H4BA,H4BB,H4BC), C5B(H5BA,H5BB,H5BC), C6B(H6BA,H6BB,H6BC), C14B(H14D,H14E,
 H14F), C12B(H12D,H12E,H12F), C22B(H22D,H22E,H22F), C23B(H23D,H23E,H23F),
 C24B(H24D,H24E,H24F), C18B(H18D,H18E,H18F), C19B(H19D,H19E,H19F), C20B(H20D,
 H20E,H20F), C28B(H28D,H28E,H28F), C26B(H26D,H26E,H26F), C46B(H46D,H46E,H46F),
 C47B(H47D,H47E,H47F), C48B(H48D,H48E,H48F), C52B(H52D,H52E,H52F), C50B(H50D,
 H50E,H50F), C51B(H51D,H51E,H51F), C56B(H56D,H56E,H56F), C54B(H54D,H54E,H54F),
 C32B(H32D,H32E,H32F), C33B(H33D,H33E,H33F), C34B(H34D,H34E,H34F), C36B(H36D,
 H36E,H36F), C37B(H37D,H37E,H37F), C38B(H38D,H38E,H38F), C42B(H42D,H42E,H42F),
 C40B(H40D,H40E,H40F)
;
_shelx_res_checksum              72316
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a loop with paratone'
_olex2_submission_special_instructions 'No special instructions were received'