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_1569949
_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         'C80 H176 Ce K N16 O12 P4, C4 H10 O'
_chemical_formula_sum            'C84 H186 Ce K N16 O13 P4'
_chemical_formula_weight         1931.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_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                 107.014(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5497(14)
_cell_length_b                   18.8590(12)
_cell_length_c                   28.366(2)
_cell_measurement_reflns_used    9269
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.33
_cell_volume                     10512.0(12)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX2  v2016.5-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2013)'
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1297
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            265941
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.805
_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    0.594
_exptl_absorpt_correction_T_max  0.6610
_exptl_absorpt_correction_T_min  0.5491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1438 before and 0.1253 after correction.
The Ratio of minimum to maximum transmission is 0.8307.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       prism
_exptl_crystal_F_000             4172
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.158
_refine_diff_density_min         -2.205
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.00078(8)
_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   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1337
_refine_ls_number_reflns         17753
_refine_ls_number_restraints     1443
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.1296
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0189P)^2^+247.5632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2645
_refine_ls_wR_factor_ref         0.2699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16075
_reflns_number_total             17753
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04262f2.cif
_cod_data_source_block           ab-b190_with-ether
_cod_depositor_comments
'Adding full bibliography for 1569945--1569949.cif.'
_cod_original_cell_volume        10512.1(12)
_cod_database_code               1569949
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.890
_shelx_estimated_absorpt_t_min   0.842
_olex2_refinement_description
;
1. Shared sites
{N1, N4}
{N2, N1}
2. Restrained distances
 O4S-C6S = O4S-C7S = O3S-C5S = O3S-C4S = O2S-C3S = O2S-C2S = O1S-C1S = O1S-
 C12S = O2-C11S = O2-C10S
 1.425 with sigma of 0.004
 C6S-C5S = C8S-C7S = C4S-C3S = C2S-C1S = C12S-C11S = C9S-C10S
 1.505 with sigma of 0.0002
 C6S-C5S = C4S-C3S = C2S-C1S = C12S-C11S
 1.505 with sigma of 0.002
 O5S-C8S = O5S-C9S
 1.425 with sigma of 0.004
 C9S-C10S
 1.505 with sigma of 0.002
 O1T-C3T = O1T-C1T
 1.425 with sigma of 0.002
 C2T-C1T = C4T-C3T
 1.505 with sigma of 0.002
 O2C_2-O3C_2
 -2.9 with sigma of 0.02
 O3C_2-O4C_2
 -2.9 with sigma of 0.02
 O4C_2-O5C_2
 -2.9 with sigma of 0.02
 C9C_2-C10C_2
 1.503 with sigma of 0.02
 O4C_3-O5C_3
 -2.9 with sigma of 0.004
 O5C_3-O6C_3
 -2.9 with sigma of 0.02
 C54_10-C53_10 = C12_4-C11_4 = C14_4-C13_4 = C56_10-C55_10 = C14_9-C13_9 =
 C28_8-C27_8
 1.525 with sigma of 0.002
 C12_5-C11_5 = C14_5-C13_5
 1.527 with sigma of 0.002
 N11_7-C29_7 = N12_7-C30_7
 1.464 with sigma of 0.02
 C30_7-C29_7
 1.535 with sigma of 0.02
 C33_7-C31_7 = C31_7-C32_7 = C34_7-C31_7 = C37_7-C35_7 = C36_7-C35_7 = C38_7-
 C35_7
 1.527 with sigma of 0.02
 K1B-O3C_3 \\sim K1A-O3C_2
 with sigma of 0.02
 K1B-O2C_3 \\sim K1A-O2C_2
 with sigma of 0.02
 O2-C10S \\sim O2-C11S
 with sigma of 0.002
 C2_4-C1_4 \\sim C44_10-C43_10
 with sigma of 0.002
 N6_5-C3_5 \\sim N5_5-C7_5
 with sigma of 0.002
 C42_7-C41_7 \\sim C40_7-C39_7
 with sigma of 0.02
 C18_8-C17_8 \\sim C7_9-C10_9 \\sim C20_8-C17_8 \\sim C8_9-C7_9 \\sim C9_9-C7_9
\\sim C19_8-C17_8
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(K1A) \\sim Ueq, Uanis(K1B) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C7S) \\sim Ueq, Uanis(C8S) \\sim Ueq, Uanis(O5S) \\sim Ueq, Uanis(C10S)
\\sim Ueq, Uanis(O4S) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C11S) \\sim Ueq,
Uanis(C12S) \\sim Ueq, Uanis(O1S) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(C2S)
\\sim Ueq, Uanis(O2S) \\sim Ueq, Uanis(C3S) \\sim Ueq, Uanis(C4S) \\sim Ueq,
Uanis(O3S) \\sim Ueq, Uanis(C5S) \\sim Ueq, Uanis(C6S) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.006
Uanis(C6S) \\sim Ueq, Uanis(C5S) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(C3C_2) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(P1_4) \\sim Ueq, Uanis(P4_10) \\sim Ueq: with sigma of 0.002 and sigma
for terminal atoms of 0.004
Uanis(C44_10) \\sim Ueq, Uanis(C1_4) \\sim Ueq, Uanis(C2_4) \\sim Ueq,
Uanis(C43_10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4_4) \\sim Ueq, Uanis(C46_10) \\sim Ueq: with sigma of 0.002 and sigma
for terminal atoms of 0.004
Uanis(C54_10) \\sim Ueq, Uanis(C12_4) \\sim Ueq: with sigma of 0.002 and sigma
for terminal atoms of 0.004
Uanis(C42_7) \\sim Ueq, Uanis(C41_7) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(N9_8) \\sim Ueq, Uanis(N5_9) \\sim Ueq, Uanis(N8_8) \\sim Ueq,
Uanis(N6_9) \\sim Ueq, Uanis(P2_8) \\sim Ueq, Uanis(P1_9) \\sim Ueq,
Uanis(C10_9) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C7_9) \\sim Ueq, Uanis(C3_9) \\sim Ueq, Uanis(C2_9) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.004
Uanis(K1A) = Uanis(K1B)
Uanis(O1C_2) = Uanis(O1C_3)
Uanis(O2C_2) = Uanis(O2C_3)
Uanis(O3C_2) = Uanis(O3C_3)
Uanis(O4C_2) = Uanis(O4C_3)
Uanis(O6C_2) = Uanis(O6C_3)
Uanis(C7C_2) = Uanis(C6C_3) = Uanis(C7C_3) = Uanis(C8C_2)
Uanis(N1_4) = Uanis(N4_10)
Uanis(N14_10) = Uanis(N5_4)
Uanis(N15_10) = Uanis(N6_4)
Uanis(N16_10) = Uanis(N7_4)
Uanis(C1_4) = Uanis(C44_10)
Uanis(C43_10) = Uanis(C2_4)
Uanis(C3_4) = Uanis(C45_10)
Uanis(C5_4) = Uanis(C48_10)
Uanis(C47_10) = Uanis(C6_4)
Uanis(C7_4) = Uanis(C49_10)
Uanis(C49_10) = Uanis(C7_4)
Uanis(C8_4) = Uanis(C52_10)
Uanis(C9_4) = Uanis(C51_10)
Uanis(C10_4) = Uanis(C50_10)
Uanis(C11_4) = Uanis(C53_10)
Uanis(C12_4) = Uanis(C54_10)
Uanis(C55_10) = Uanis(C13_4)
Uanis(C14_4) = Uanis(C56_10)
Uanis(P2_8) = Uanis(P1_9)
Uanis(N2_8) = Uanis(N1_9)
Uanis(N9_8) = Uanis(N5_9)
Uanis(N8_8) = Uanis(N6_9)
Uanis(N10_8) = Uanis(N7_9)
Uanis(C15_8) = Uanis(C1_9)
Uanis(C16_8) = Uanis(C2_9)
Uanis(C21_8) = Uanis(C3_9)
Uanis(C24_8) = Uanis(C4_9)
Uanis(C23_8) = Uanis(C5_9)
Uanis(C22_8) = Uanis(C6_9)
Uanis(C17_8) = Uanis(C7_9)
Uanis(C20_8) = Uanis(C8_9)
Uanis(C19_8) = Uanis(C9_9)
Uanis(C18_8) = Uanis(C10_9)
Uanis(C25_8) = Uanis(C11_9)
Uanis(C26_8) = Uanis(C12_9)
Uanis(C27_8) = Uanis(C13_9)
Uanis(C28_8) = Uanis(C14_9)
4. Rigid body (RIGU) restrains
 C10C_2, K1A, O1C_2, O5C_2, O6C_2, O2C_2, O4C_2, O3C_2, C1C_2, C12C_2, C8C_2,
 C9C_2, C11C_2, C2C_2, C3C_2, C6C_2, C7C_2, C4C_2, C5C_2
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 O3S, C6S, O4S, C8S, C7S, C3S, C4S, C5S, O2S, O1S, O2, C1S, C12S, C2S, C11S,
 C9S, O5S, C10S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2T, O1T, C1T, C3T, C4T
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O1C_3, O2C_3, O3C_3, O4C_3, O5C_3, O6C_3, C1C_3, C2C_3, C3C_3, C4C_3, C5C_3,
 C6C_3, C7C_3, C8C_3, C9C_3, C10C_3, C11C_3, C12C_3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
5. Same fragment restrains
6. Others
 Fixed Sof: K1A(0.5) K1B(0.5) O1C(0.5) O2C(0.5) O3C(0.5) O4C(0.5) O5C(0.5)
 O6C(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) C2C(0.5) H2CA(0.5) H2CB(0.5) C3C(0.5)
 H3CA(0.5) H3CB(0.5) C4C(0.5) H4CA(0.5) H4CB(0.5) C5C(0.5) H5CA(0.5) H5CB(0.5)
 C6C(0.5) H6CA(0.5) H6CB(0.5) C7C(0.5) H7CA(0.5) H7CB(0.5) C8C(0.5) H8CA(0.5)
 H8CB(0.5) C9C(0.5) H9CA(0.5) H9CB(0.5) C10C(0.5) H10A(0.5) H10B(0.5) C11C(0.5)
 H11A(0.5) H11B(0.5) C12C(0.5) H12A(0.5) H12B(0.5) O1C(0.5) O2C(0.5) O3C(0.5)
 O4C(0.5) O5C(0.5) O6C(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) C2C(0.5) H2CA(0.5)
 H2CB(0.5) C3C(0.5) H3CA(0.5) H3CB(0.5) C4C(0.5) H4CA(0.5) H4CB(0.5) C5C(0.5)
 H5CA(0.5) H5CB(0.5) C6C(0.5) H6CA(0.5) H6CB(0.5) C7C(0.5) H7CA(0.5) H7CB(0.5)
 C8C(0.5) H8CA(0.5) H8CB(0.5) C9C(0.5) H9CA(0.5) H9CB(0.5) C10C(0.5) H10A(0.5)
 H10B(0.5) C11C(0.5) H11A(0.5) H11B(0.5) C12C(0.5) H12A(0.5) H12B(0.5) P1(0.5)
 N1(0.5) N5(0.5) N6(0.5) N7(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5)
 H2B(0.5) C3(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C5(0.5) H5A(0.5) H5B(0.5)
 H5C(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C7(0.5) C8(0.5) H8A(0.5) H8B(0.5)
 H8C(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C10(0.5) H10A(0.5) H10B(0.5)
 H10C(0.5) C11(0.5) H11A(0.5) H11B(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5)
 C13(0.5) H13A(0.5) H13B(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) P2(0.5)
 N2(0.5) N9(0.5) N8(0.5) N10(0.5) C15(0.5) H15A(0.5) H15B(0.5) C16(0.5)
 H16A(0.5) H16B(0.5) C21(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C23(0.5)
 H23A(0.5) H23B(0.5) H23C(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C17(0.5)
 C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
 C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C25(0.5) H25A(0.5) H25B(0.5) C26(0.5)
 H26A(0.5) H26B(0.5) H26C(0.5) C27(0.5) H27A(0.5) H27B(0.5) C28(0.5) H28A(0.5)
 H28B(0.5) H28C(0.5) P1(0.5) N1(0.5) N5(0.5) N6(0.5) N7(0.5) C1(0.5) H1A(0.5)
 H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5)
 C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C7(0.5)
 C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C10(0.5)
 H10A(0.5) H10B(0.5) H10C(0.5) C11(0.5) H11A(0.5) H11B(0.5) C12(0.5) H12A(0.5)
 H12B(0.5) H12C(0.5) C13(0.5) H13A(0.5) H13B(0.5) C14(0.5) H14A(0.5) H14B(0.5)
 H14C(0.5) P4(0.5) N4(0.5) N14(0.5) N15(0.5) N16(0.5) C44(0.5) H44A(0.5)
 H44B(0.5) C43(0.5) H43A(0.5) H43B(0.5) C45(0.5) C46(0.5) H46A(0.5) H46B(0.5)
 H46C(0.5) C48(0.5) H48A(0.5) H48B(0.5) H48C(0.5) C47(0.5) H47A(0.5) H47B(0.5)
 H47C(0.5) C49(0.5) C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5) C51(0.5) H51A(0.5)
 H51B(0.5) H51C(0.5) C50(0.5) H50A(0.5) H50B(0.5) H50C(0.5) C53(0.5) H53A(0.5)
 H53B(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5) C55(0.5) H55A(0.5) H55B(0.5)
 C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C6S(H6SA,H6SB), C1S(H1SA,H1SB), C12S(H12A,H12B), C8S(H8SA,H8SB), C2S(H2SA,
 H2SB), C7S(H7SA,H7SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB),
 C11S(H11A,H11B), C9S(H9SA,H9SB), C10S(H10A,H10B), C1T(H1TA,H1TB), C3T(H3TA,
 H3TB), C1C(H1CA,H1CB), C2C(H2CA,H2CB), C3C(H3CA,H3CB), C4C(H4CA,H4CB),
 C5C(H5CA,H5CB), C6C(H6CA,H6CB), C7C(H7CA,H7CB), C8C(H8CA,H8CB), C9C(H9CA,H9CB),
  C10C(H10A,H10B), C11C(H11A,H11B), C12C(H12A,H12B), C1C(H1CA,H1CB), C2C(H2CA,
 H2CB), C3C(H3CA,H3CB), C4C(H4CA,H4CB), C5C(H5CA,H5CB), C6C(H6CA,H6CB),
 C7C(H7CA,H7CB), C8C(H8CA,H8CB), C9C(H9CA,H9CB), C10C(H10A,H10B), C11C(H11A,
 H11B), C12C(H12A,H12B), C1(H1A,H1B), C2(H2A,H2B), C11(H11A,H11B), C13(H13A,
 H13B), C1(H1A,H1B), C2(H2A,H2B), C11(H11A,H11B), C13(H13A,H13B), C29(H29A,
 H29B), C30(H30A,H30B), C39(H39A,H39B), C41(H41A,H41B), C15(H15A,H15B),
 C16(H16A,H16B), C25(H25A,H25B), C27(H27A,H27B), C1(H1A,H1B), C2(H2A,H2B),
 C11(H11A,H11B), C13(H13A,H13B), C44(H44A,H44B), C43(H43A,H43B), C53(H53A,H53B),
  C55(H55A,H55B)
7.b Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C42(H42A,H42B,H42C),
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C46(H46A,H46B,H46C),
 C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C52(H52A,H52B,H52C), C51(H51A,H51B,
 H51C), C50(H50A,H50B,H50C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C)
7.c Idealised Me refined as rotating group:
 C4T(H4TA,H4TB,H4TC), C2T(H2TA,H2TB,H2TC), C4(H4A,H4B,H4C), C10(H10A,H10B,
 H10C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C),
 C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C36(H36A,H36B,H36C),
  C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C34(H34A,H34B,H34C), C33(H33A,H33B,
 H33C), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C24(H24A,H24B,H24C), C23(H23A,
 H23B,H23C), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C),
 C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C4(H4A,H4B,H4C)
;
_shelx_res_checksum              3591
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a loop with paratone'
_olex2_submission_special_instructions 'No special instructions were received'