A (C<sub>5</sub>Me<sub>5</sub>)/enolamido lutetium dinitrogen complex promoted by deprotonation on the amidinate ligand.
Chen, Xiao; Xu, Hanhua; Xi, Zhenfeng; Wei, Junnian; Chemical communications (Cambridge, England) 60 (2024) 12750–12753; doi:10.1039/d4cc04338c

data_7133937
_publ_section_title
;
 A (C<sub>5</sub>Me<sub>5</sub>)/enolamido lutetium dinitrogen complex
 promoted by deprotonation on the amidinate ligand.
;
_journal_issue                   87
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12750
_journal_page_last               12753
_journal_paper_doi               10.1039/d4cc04338c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C72 H124 K2 Lu4 N12, 2(C18 H36 K N2 O6)'
_chemical_formula_sum            'C108 H196 K4 Lu4 N16 O12'
_chemical_formula_weight         2767.08
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-17
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-24 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.014(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   49.9594(7)
_cell_length_b                   25.6494(5)
_cell_length_c                   20.3764(5)
_cell_measurement_reflns_used    21004
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      27.3930
_cell_measurement_theta_min      2.0510
_cell_volume                     25967.2(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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      179.99(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     63.00  88.08   0.38    5.10    --    0.00  77.00-120.00   66
  2  \w    -67.00 -39.64   0.38    5.10    --    0.00  77.00-120.00   72
  3  \w    -65.00 -23.20   0.38    5.10    --    0.00  77.00-180.00  110
  4  \w    -14.00  20.20   0.38    5.10    --    0.00  77.00-180.00   90
  5  \w    -17.00   8.08   0.38    5.10    --    0.00  77.00-120.00   66
  6  \w    -39.00  13.06   0.38   20.72    --  -32.80  77.00  60.00  137
  7  \w   -106.00 -17.84   0.38   20.72    --  -32.80  30.00   0.00  232
  8  \w   -100.00 -63.90   0.38   20.72    --  -32.80  77.00  60.00   95
  9  \w     -1.00  54.10   0.38   20.72    --  -32.80  30.00   0.00  145
 10  \w     72.00 101.64   0.38   20.72    --   32.90 -77.00   0.00   78
 11  \w    -38.00  79.04   0.38   20.72    --   32.90 -77.00-180.00  308
 12  \w    -39.00 120.98   0.38   20.72    --   32.90  82.00  90.00  421
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            87148
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.426
_diffrn_reflns_theta_min         2.008
_exptl_absorpt_coefficient_mu    3.200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       block
_exptl_crystal_F_000             11296
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.843
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1675
_refine_ls_number_reflns         31107
_refine_ls_number_restraints     2327
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0489P)^2^+38.4564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22892
_reflns_number_total             31107
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc04338c6.cif
_cod_data_source_block           a_CCDC1
_cod_database_code               7133937
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.567
_shelx_estimated_absorpt_t_min   0.490
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C108-C109 = C8-C5 = C117-C116 = C9-C1 = C4-C6 = C110-C111 = C7-C3 = C113-C112
 = C10-C2 = C115-C114
 1.54 with sigma of 0.01
 C1D-O15 = O15-C1E
 1.43 with sigma of 0.02
 C1O-C1H
 1.54 with sigma of 0.02
 C1N-C1K
 2.336 with sigma of 0.02
 C1E-C1G
 1.54 with sigma of 0.02
 O15-C1E
 1.43 with sigma of 0.02
 C1H-O11
 1.43 with sigma of 0.02
 C1H-O11 = O11-C1Q
 1.43 with sigma of 0.02
 N17-C1O
 1.48 with sigma of 0.02
 C1R-N16
 1.48 with sigma of 0.02
 O14-C1C
 1.43 with sigma of 0.02
 C98-C99 = C98A-C99A = C101-C100 = C15-C14 = C103-C102 = C17-C13 = C105-C104 =
 C18-C12 = C106-C107 = C11-C16
 1.54 with sigma of 0.01
 C1F-C1M
 1.54 with sigma of 0.02
 O11-C1Q
 1.43 with sigma of 0.02
 C95-C94 = C95A-C94A = C93-C92 = C93A-C92A = C91-C90 = C91A-C90A = C88-C89 =
 C96-C97 = C89A-C88A = C97A-C96A
 1.54 with sigma of 0.01
 C1M-O14 = O14-C1C
 1.43 with sigma of 0.02
 N16-C1F
 1.48 with sigma of 0.02
 C1Q-C1N
 1.54 with sigma of 0.02
 C1N-O10
 1.43 with sigma of 0.02
 C1M-O14
 1.43 with sigma of 0.02
 C1N-O10 = O10-C1K
 1.43 with sigma of 0.02
 C1G-N17
 1.48 with sigma of 0.02
 C1K-C1R
 1.54 with sigma of 0.02
 C1C-C1D
 1.54 with sigma of 0.02
 C1A-O12 = O12-C1L
 1.43 with sigma of 0.02
 C1B-O13 = O13-C1I
 1.43 with sigma of 0.02
 C1J-C1L
 1.54 with sigma of 0.02
 C1B-O13
 1.43 with sigma of 0.02
 C1I-C1A
 1.54 with sigma of 0.02
 O13-C1I
 1.43 with sigma of 0.02
 C1P-C1B
 1.54 with sigma of 0.02
 N16-C1J
 1.48 with sigma of 0.02
 N17-C1P
 1.48 with sigma of 0.02
 C1G-N17 = N17-C1O
 1.48 with sigma of 0.02
 C1G-N17 = N17-C1P
 1.48 with sigma of 0.02
 C1J-N16 = N16-C1F
 1.48 with sigma of 0.02
 C1R-N16 = N16-C1F
 1.48 with sigma of 0.02
 K2-O10
 2.8 with sigma of 0.01
 O10-C1K
 1.43 with sigma of 0.001
 O10-C1R
 2.4 with sigma of 0.01
 C1K-C1N
 2.53 with sigma of 0.01
 C1R-C1N
 3.6 with sigma of 0.01
 C1P-C1O
 2.5 with sigma of 0.01
 C1G-C1O
 2.5 with sigma of 0.01
 C1E-N17
 2.467 with sigma of 0.04
 C1D-C1E
 2.336 with sigma of 0.04
 C1H-C1Q
 2.336 with sigma of 0.04
 C1K-N16
 2.467 with sigma of 0.04
 N17-C1H
 2.467 with sigma of 0.04
 C1O-O11
 2.426 with sigma of 0.04
 O11-C1N
 2.426 with sigma of 0.04
 O15-C1G
 2.426 with sigma of 0.04
 C1Q-O10
 2.426 with sigma of 0.04
 O14-C1D
 2.426 with sigma of 0.04
 C1F-O14
 2.426 with sigma of 0.04
 N16-C1M
 2.467 with sigma of 0.04
 C1M-C1C
 2.336 with sigma of 0.04
 C1B-C1I
 2.336 with sigma of 0.04
 N16-C1L
 2.467 with sigma of 0.04
 C1A-C1L
 2.336 with sigma of 0.04
 O13-C1A
 2.426 with sigma of 0.04
 N17-C1B
 2.467 with sigma of 0.04
 C1P-O13
 2.426 with sigma of 0.04
 C1G-C1O
 2.417 with sigma of 0.04
 C1G-C1P
 2.417 with sigma of 0.04
 C1R-C1F
 2.417 with sigma of 0.04
 C1J-C1F
 2.417 with sigma of 0.04
 K2-N17 \\sim K2-N16
 with sigma of 0.02
3. Rigid bond restraints
 O3, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C110 \\sim C112 \\sim C109 \\sim C114 \\sim C116 \\sim C111 \\sim C113 \\sim
C108 \\sim C117 \\sim C115 \\sim C4 \\sim C3 \\sim C5 \\sim C2 \\sim C1 \\sim
C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
K2 \\sim O14 \\sim O13 \\sim O12 \\sim O15 \\sim O11 \\sim N16 \\sim C1C \\sim
C1M \\sim C1B \\sim C1I \\sim C1A \\sim C1L \\sim C1D \\sim C1E \\sim C1H \\sim
C1Q \\sim C1F \\sim C1J \\sim C1R \\sim C1P \\sim C1G \\sim C1O \\sim C1N \\sim
C1K \\sim N17 \\sim O10: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
K5 \\sim O1 \\sim O3 \\sim N15 \\sim O2 \\sim C39 \\sim C45 \\sim C44 \\sim C38
\\sim C43 \\sim C42 \\sim C40 \\sim C41 \\sim C37: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.008 within 2A
C42 \\sim C43 \\sim N15: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C40 \\sim C39: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C100 \\sim C99 \\sim C106 \\sim C102 \\sim C104 \\sim C101 \\sim C98 \\sim C107
\\sim C103 \\sim C105 \\sim C14 \\sim C99A \\sim C11 \\sim C13 \\sim C12 \\sim
C15 \\sim C98A \\sim C16 \\sim C17 \\sim C18: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C89 \\sim C92 \\sim C90 \\sim C94 \\sim C96 \\sim C88 \\sim C91 \\sim C95 \\sim
C93 \\sim C97 \\sim C90A \\sim C94A \\sim C92A \\sim C96A \\sim C89A \\sim C91A
\\sim C93A \\sim C97A \\sim C95A \\sim C88A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 C110, C112, C109, C114, C116, C111, C113, C108, C117, C115, C4, C3, C5, C2,
 C1, C6, C7, C8, C9, C10, Lu3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C100, C99, C106, C102, C104, C101, C98, C107, C103, C105, C14, C99A, C11, C13,
  C12, C15, C98A, C16, C17, C18, Lu2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C89, C92, C90, C94, C96, C88, C91, C95, C93, C97, C90A, C94A, C92A, C96A,
 C89A, C91A, C93A, C97A, C95A, C88A, Lu1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 K2, O14, O13, O12, O15, O11, N16, C1C, C1M, C1B, C1I, C1A, C1L, C1D, C1E, C1H,
  C1Q, C1F, C1J, C1R, C1P, C1G, C1O, C1N, C1K, N17, O10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=
 Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10M)=Sof(H10N)=Sof(H10O)=1-FVAR(1)
 Sof(C114)=Sof(C116)=Sof(C109)=Sof(C110)=Sof(C112)=Sof(C111)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=Sof(C113)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C108)=
 Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C117)=Sof(H11G)=Sof(H11H)=Sof(H11I)=
 Sof(C115)=Sof(H11J)=Sof(H11K)=Sof(H11L)=FVAR(1)
 Sof(C11)=Sof(C12)=Sof(C13)=Sof(C14)=Sof(C99A)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C98A)=Sof(H98D)=Sof(H98E)=Sof(H98F)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=1-FVAR(2)
 Sof(C99)=Sof(C106)=Sof(C104)=Sof(C102)=Sof(C100)=Sof(C101)=Sof(H10A)=
 Sof(H10B)=Sof(H10C)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=Sof(C107)=Sof(H10G)=
 Sof(H10H)=Sof(H10I)=Sof(C103)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C105)=
 Sof(H10P)=Sof(H10Q)=Sof(H10R)=FVAR(2)
 Sof(C90A)=Sof(C92A)=Sof(C94A)=Sof(C96A)=Sof(C89A)=Sof(C91A)=Sof(H91D)=
 Sof(H91E)=Sof(H91F)=Sof(C93A)=Sof(H93D)=Sof(H93E)=Sof(H93F)=Sof(C97A)=
 Sof(H97D)=Sof(H97E)=Sof(H97F)=Sof(C95A)=Sof(H95D)=Sof(H95E)=Sof(H95F)=
 Sof(C88A)=Sof(H88D)=Sof(H88E)=Sof(H88F)=1-FVAR(3)
 Sof(C89)=Sof(C90)=Sof(C92)=Sof(C94)=Sof(C96)=Sof(C88)=Sof(H88A)=Sof(H88B)=
 Sof(H88C)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C95)=Sof(H95A)=Sof(H95B)=
 Sof(H95C)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C97)=Sof(H97A)=Sof(H97B)=
 Sof(H97C)=FVAR(3)
 Fixed Sof: K2(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) O12(0.5) C1B(0.5) H1BA(0.5)
 H1BB(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) C1E(0.5)
 H1EA(0.5) H1EB(0.5) C1F(0.5) H1FA(0.5) H1FB(0.5) N16(0.5) C1G(0.5) H1GA(0.5)
 H1GB(0.5) O15(0.5) C1H(0.5) H1HA(0.5) H1HB(0.5) N17(0.5) C1I(0.5) H1IA(0.5)
 H1IB(0.5) O13(0.5) C1J(0.5) H1JA(0.5) H1JB(0.5) C1K(0.5) H1KA(0.5) H1KB(0.5)
 C1L(0.5) H1LA(0.5) H1LB(0.5) O11(0.5) C1M(0.5) H1MA(0.5) H1MB(0.5) C1N(0.5)
 H1NA(0.5) H1NB(0.5) C1O(0.5) H1OA(0.5) H1OB(0.5) C1P(0.5) H1PA(0.5) H1PB(0.5)
 O10(0.5) C1Q(0.5) H1QA(0.5) H1QB(0.5) O14(0.5) C1R(0.5) H1RA(0.5) H1RB(0.5)
 Fixed X: Lu2(0.41108) Lu1(0.34571) Lu4(0.34218) Lu3(0.399409) C1E(0.55863)
 Fixed Y: Lu2(0.796669) Lu1(0.68503) Lu4(0.811081) Lu3(0.692261) C1E(0.432269)
 Fixed Z: Lu2(0.52264) Lu1(0.504849) C1E(0.33416)
7.a Riding coordinates:
 C38(H38A,H38B), C44(H44A,H44B), C117(H11G,H11H,H11I), C1H(H1HA,H1HB)
7.b Ternary CH refined with riding coordinates:
 C63(H63), C47(H47), C55(H55), C76(H76), C71(H71), C52(H52), C68(H68), C60(H60)
7.c Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C23(H23A,H23B), C22(H22A,H22B), C26(H26A,H26B), C34(H34A,
 H34B), C36(H36A,H36B), C25(H25A,H25B), C33(H33A,H33B), C35(H35A,H35B),
 C19(H19A,H19B), C45(H45A,H45B), C28(H28A,H28B), C30(H30A,H30B), C21(H21A,H21B),
  C29(H29A,H29B), C40(H40A,H40B), C20(H20A,H20B), C27(H27A,H27B), C41(H41A,
 H41B), C39(H39A,H39B), C32(H32A,H32B), C37(H37A,H37B), C31(H31A,H31B),
 C43(H43A,H43B), C42(H42A,H42B), C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB),
  C1D(H1DA,H1DB), C1E(H1EA,H1EB), C1F(H1FA,H1FB), C1G(H1GA,H1GB), C1I(H1IA,
 H1IB), C1J(H1JA,H1JB), C1K(H1KA,H1KB), C1L(H1LA,H1LB), C1M(H1MA,H1MB),
 C1N(H1NA,H1NB), C1O(H1OA,H1OB), C1P(H1PA,H1PB), C1Q(H1QA,H1QB), C1R(H1RA,H1RB)
7.d Fitted pentagon refined as free rotating group:
 C99(C106,C104,C102,C100), C89(C90,C92,C94,C96), C114(C116,C109,C110,C112),
 C1(C2,C3,C4,C5), C11(C12,C13,C14,C99A), C90A(C92A,C94A,C96A,C89A)
7.e X=CH2 refined with riding coordinates:
 C57(H57A,H57B), C65(H65A,H65B), C73(H73A,H73B), C49(H49A,H49B)
7.f Idealised Me refined as rotating group:
 C85(H85A,H85B,H85C), C87(H87A,H87B,H87C), C48(H48A,H48B,H48C), C67(H67A,H67B,
 H67C), C64(H64A,H64B,H64C), C75(H75A,H75B,H75C), C62(H62A,H62B,H62C), C86(H86A,
 H86B,H86C), C78(H78A,H78B,H78C), C72(H72A,H72B,H72C), C69(H69A,H69B,H69C),
 C84(H84A,H84B,H84C), C53(H53A,H53B,H53C), C61(H61A,H61B,H61C), C56(H56A,H56B,
 H56C), C54(H54A,H54B,H54C), C46(H46A,H46B,H46C), C70(H70A,H70B,H70C), C77(H77A,
 H77B,H77C), C59(H59A,H59B,H59C), C51(H51A,H51B,H51C), C111(H11A,H11B,H11C),
 C101(H10A,H10B,H10C), C113(H11D,H11E,H11F), C98(H98A,H98B,H98C), C108(H10D,
 H10E,H10F), C107(H10G,H10H,H10I), C88(H88A,H88B,H88C), C91(H91A,H91B,H91C),
 C103(H10J,H10K,H10L), C115(H11J,H11K,H11L), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C),
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10M,H10N,H10O), C105(H10P,H10Q,H10R),
 C15(H15A,H15B,H15C), C98A(H98D,H98E,H98F), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C95(H95A,H95B,H95C), C93(H93A,H93B,H93C), C97(H97A,
 H97B,H97C), C91A(H91D,H91E,H91F), C93A(H93D,H93E,H93F), C97A(H97D,H97E,H97F),
 C95A(H95D,H95E,H95F), C88A(H88D,H88E,H88F)
;
_shelx_res_checksum              91196
_shelx_hkl_checksum              14744
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;