A room temperature ferroelectric material with photoluminescence: (1,3-dicyclohexylimidazole)<sub>2</sub>MnCl<sub>4</sub>.
Chen, Peng; Jiao, Shulin; Tang, Zheng; Sun, Xiaofan; Li, Dong; Yang, Zhu; Lu, Yanzhou; Zhang, Wentao; Cai, Hong-Ling; Wu, X. S.; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt01260c

data_7713243
_publ_section_title
;
 A room temperature ferroelectric material with photoluminescence:
 (1,3-dicyclohexylimidazole)<sub>2</sub>MnCl<sub>4</sub>.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01260c
_journal_year                    2023
_chemical_formula_moiety         'Cl4 Mn, 2(C15 H27 N2)'
_chemical_formula_sum            'C30 H54 Cl4 Mn N4'
_chemical_formula_weight         667.53
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-27
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2022-11-15 deposited with the CCDC.	2023-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                81.600(3)
_cell_angle_beta                 78.332(3)
_cell_angle_gamma                67.560(4)
_cell_formula_units_Z            8
_cell_length_a                   16.9646(7)
_cell_length_b                   17.3879(7)
_cell_length_c                   26.9590(11)
_cell_measurement_reflns_used    17993
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.0290
_cell_measurement_theta_min      2.1570
_cell_volume                     7177.4(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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     -2.00  24.00   0.50    2.00    --   20.00  54.00-113.80   52
  2  \w    -74.00   9.00   0.50    2.00    --   20.00  54.00-180.00  166
  3  \w     32.00  64.00   0.50    2.00    --   20.00  54.00-180.00   64
  4  \w    -70.00  76.00   0.50    2.00    --   20.00  54.00  90.00  292
  5  \w     84.00 110.00   0.50    2.00    --   20.00  54.00  90.00   52
  6  \w    -74.00  84.00   0.50    2.00    --   20.00  54.00 -30.00  316
  7  \w    -63.00 -25.00   0.50    2.00    --   20.00  54.00  30.00   76
  8  \w     74.00 100.00   0.50    2.00    --   20.00  54.00  30.00   52
  9  \w    -73.00  -4.00   0.50    2.00    --   20.00  54.00 120.00  138
 10  \w     56.00  87.00   0.50    2.00    --   20.00  54.00 120.00   62
 11  \w    -67.00 -18.00   0.50    2.00    --   20.00  54.00-150.00   98
 12  \w    -12.00  15.00   0.50    2.00    --   20.00  54.00-150.00   54
 13  \w     25.00  51.00   0.50    2.00    --   20.00  54.00-150.00   52
 14  \w     85.00 110.00   0.50    2.00    --   20.00  54.00-150.00   50
 15  \w    -66.00 101.00   0.50    2.00    --   20.00  54.00   0.00  334
 16  \w    -69.00  62.00   0.50    2.00    --   20.00  54.00 -90.00  262
 17  \w     71.00  96.00   0.50    2.00    --   20.00  54.00 -90.00   50
 18  \w    -67.00  12.00   0.50    2.00    --   20.00  54.00 150.00  158
 19  \w     43.00  68.00   0.50    2.00    --   20.00  54.00-120.00   50
 20  \w    -66.00 -39.00   0.50    2.00    --   20.00  54.00 -60.00   54
 21  \w    -63.00 -37.00   0.50    2.00    --   20.00  54.00  60.00   52
 22  \w    -66.00 -40.00   0.50    2.00    --   20.00  54.00-113.80   52
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0160379000
_diffrn_orient_matrix_UB_12      0.0300458000
_diffrn_orient_matrix_UB_13      -0.0143205000
_diffrn_orient_matrix_UB_21      -0.0429244000
_diffrn_orient_matrix_UB_22      0.0286498000
_diffrn_orient_matrix_UB_23      -0.0003769000
_diffrn_orient_matrix_UB_31      0.0006875000
_diffrn_orient_matrix_UB_32      0.0153511000
_diffrn_orient_matrix_UB_33      0.0228197000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            117164
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.076
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             2813
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.52(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2765
_refine_ls_number_reflns         46490
_refine_ls_number_restraints     11216
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1779
_refine_ls_R_factor_gt           0.0964
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1398P)^2^+23.5024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2442
_refine_ls_wR_factor_ref         0.3102
_reflns_Friedel_coverage         0.850
_reflns_Friedel_fraction_full    0.844
_reflns_Friedel_fraction_max     0.844
_reflns_number_gt                23879
_reflns_number_total             46490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01260c2.cif
_cod_data_source_block           mncl3-cp-12-23_CCDC1
_cod_depositor_comments
;

2025-03-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         2653.45
_cod_original_formula_moiety
'4(Cl4 Mn), 0.5(C14 H24 N2), 1.5(C15 H26 N2), C15 H25 N2, 1.5(C15 H24 N2), 1.5(C15 H27 N2), C15 H28 N2, 0.5(C15 H23 N2), 0.5(C15 H22 N2)'
_cod_original_formula_units_Z            2
_cod_original_formula_sum        'C119.50 H205.50 Cl16 Mn4 N16'
_cod_database_code               7713243
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'Mn1 Cl1 N1 C1 H1'
_chemical_oxdiff_usercomment     Mn1Cl1N1C1H1
_shelx_estimated_absorpt_t_max   0.892
_shelx_estimated_absorpt_t_min   0.874
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.48(5)
 0.52(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C181-C91 = C181-C93 = C91-C183 = C183-C23 = C23-C185 = C185-C93
 1.54 with sigma of 0.02
 C91-N31
 1.55 with sigma of 0.01
 C199-C25 = C199-C51 = C25-C201 = C201-C101 = C101-C203 = C203-C51
 1.54 with sigma of 0.02
 C193-C97 = C193-C99 = C97-C195 = C195-C49 = C49-C197 = C197-C99
 1.54 with sigma of 0.02
 C205-C103 = C205-C105 = C103-C207 = C207-C13 = C13-C209 = C209-C105
 1.54 with sigma of 0.02
 C211-C53 = C211-C27 = C53-C213 = C213-C107 = C107-C215 = C215-C27
 1.54 with sigma of 0.02
 C219-C55 = C219-C7 = C55-C221 = C221-C111 = C111-C223 = C223-C7
 1.54 with sigma of 0.02
 C111-N12
 1.55 with sigma of 0.01
 C29-C233 = C29-C237 = C233-C117 = C117-C235 = C235-C59 = C59-C237
 1.54 with sigma of 0.02
 C113-C227 = C113-C231 = C227-C57 = C57-C229 = C229-C115 = C115-C231
 1.54 with sigma of 0.02
 C198-N7
 1.55 with sigma of 0.01
 C29-N25
 1.55 with sigma of 0.01
 C3-C1G = C3-C1K = C1G-C1H = C1H-C1I = C1I-C1J = C1J-C1K
 1.54 with sigma of 0.02
 C1A-C1B = C1A-C1F = C1B-C1C = C1C-C1D = C1D-C1E = C1E-C1F
 1.54 with sigma of 0.02
 H14A-H93A_$1
 2.2 with sigma of 0.01
 H10A-H22E
 2.2 with sigma of 0.01
 C1M-C1R = C1M-C1V = C1R-C1S = C1S-C1T = C1T-C1U = C1U-C1V
 1.54 with sigma of 0.02
 C1X-C1Y = C1X-C2B = C1Y-C1Z = C1Z-C21 = C21-C2A = C2A-C2B
 1.54 with sigma of 0.02
 C1L-C1N = C1L-C1W = C1N-C1O = C1O-C1P = C1P-C1Q = C1Q-C1W
 1.54 with sigma of 0.02
 C181-C183 = C181-C185 = C91-C23 = C183-C185 = C23-C93
 2.54 with sigma of 0.04
 C193-C195 = C193-C197 = C97-C49 = C195-C197 = C49-C99
 2.54 with sigma of 0.04
 C199-C201 = C199-C203 = C25-C101 = C201-C203 = C101-C51
 2.54 with sigma of 0.04
 C211-C213 = C211-C215 = C53-C107 = C213-C215 = C107-C27
 2.54 with sigma of 0.04
 C205-C207 = C205-C209 = C103-C13 = C207-C209 = C13-C105
 2.54 with sigma of 0.04
 C219-C221 = C219-C223 = C55-C111 = C221-C223 = C111-C7
 2.54 with sigma of 0.04
 C113-C57 = C113-C115 = C227-C229 = C57-C115 = C229-C231
 2.54 with sigma of 0.04
 C29-C117 = C29-C59 = C233-C235 = C117-C59 = C235-C237
 2.54 with sigma of 0.04
 C3-C1H = C3-C1J = C1G-C1I = C1H-C1J = C1I-C1K
 2.54 with sigma of 0.04
 C1A-C1C = C1A-C1E = C1B-C1D = C1C-C1E = C1D-C1F
 2.54 with sigma of 0.04
 C1M-C1S = C1M-C1U = C1R-C1T = C1S-C1U = C1T-C1V
 2.54 with sigma of 0.04
 C1L-C1O = C1L-C1Q = C1N-C1P = C1O-C1Q = C1P-C1W
 2.54 with sigma of 0.04
 C1X-C1Z = C1X-C2A = C1Y-C21 = C1Z-C2A = C21-C2B
 2.54 with sigma of 0.04
 C181-C91 \\sim C91-C183 \\sim C183-C23 \\sim C23-C185 \\sim C185-C93 \\sim
C93-C181
 with sigma of 0.02
 C181-C185 \\sim C183-C185 \\sim C91-C93 \\sim C91-C23 \\sim C23-C93 \\sim
C181-C183
 with sigma of 0.04
 C193-C97 \\sim C97-C195 \\sim C195-C49 \\sim C49-C197 \\sim C197-C99 \\sim
C99-C193
 with sigma of 0.02
 C193-C197 \\sim C195-C197 \\sim C97-C99 \\sim C97-C49 \\sim C49-C99 \\sim
C193-C195
 with sigma of 0.04
 C199-C25 \\sim C25-C201 \\sim C201-C101 \\sim C101-C203 \\sim C203-C51 \\sim
C51-C199
 with sigma of 0.02
 C199-C203 \\sim C201-C203 \\sim C25-C51 \\sim C25-C101 \\sim C101-C51 \\sim
C199-C201
 with sigma of 0.04
 C205-C103 \\sim C103-C207 \\sim C207-C13 \\sim C13-C209 \\sim C209-C105 \\sim
C105-C205
 with sigma of 0.02
 C211-C215 \\sim C213-C215 \\sim C53-C27 \\sim C53-C107 \\sim C107-C27 \\sim
C211-C213
 with sigma of 0.04
 C205-C209 \\sim C207-C209 \\sim C103-C105 \\sim C103-C13 \\sim C13-C105 \\sim
C205-C207
 with sigma of 0.04
 C211-C53 \\sim C53-C213 \\sim C213-C107 \\sim C107-C215 \\sim C215-C27 \\sim
C27-C211
 with sigma of 0.02
 C219-C55 \\sim C55-C221 \\sim C221-C111 \\sim C111-C223 \\sim C223-C7 \\sim
C7-C219
 with sigma of 0.02
 C219-C223 \\sim C221-C223 \\sim C55-C7 \\sim C55-C111 \\sim C111-C7 \\sim
C219-C221
 with sigma of 0.04
 C29-C233 \\sim C233-C117 \\sim C117-C235 \\sim C235-C59 \\sim C59-C237 \\sim
C237-C29
 with sigma of 0.02
 C113-C227 \\sim C227-C57 \\sim C57-C229 \\sim C229-C115 \\sim C115-C231 \\sim
C231-C113
 with sigma of 0.02
 C29-C59 \\sim C117-C59 \\sim C233-C237 \\sim C233-C235 \\sim C235-C237 \\sim
C29-C117
 with sigma of 0.04
 C113-C115 \\sim C57-C115 \\sim C227-C231 \\sim C227-C229 \\sim C229-C231 \\sim
C113-C57
 with sigma of 0.04
 C3-C1G \\sim C1G-C1H \\sim C1H-C1I \\sim C1I-C1J \\sim C1J-C1K \\sim C1K-C3
 with sigma of 0.02
 C3-C1J \\sim C1H-C1J \\sim C1G-C1K \\sim C1G-C1I \\sim C1I-C1K \\sim C3-C1H
 with sigma of 0.04
 C1A-C1E \\sim C1C-C1E \\sim C1B-C1F \\sim C1B-C1D \\sim C1D-C1F \\sim C1A-C1C
 with sigma of 0.04
 C1A-C1B \\sim C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F \\sim C1F-C1A
 with sigma of 0.02
 C1M-C1R \\sim C1R-C1S \\sim C1S-C1T \\sim C1T-C1U \\sim C1U-C1V \\sim C1V-C1M
 with sigma of 0.02
 C1M-C1U \\sim C1S-C1U \\sim C1R-C1V \\sim C1R-C1T \\sim C1T-C1V \\sim C1M-C1S
 with sigma of 0.04
 C1X-C2A \\sim C1Z-C2A \\sim C1Y-C2B \\sim C1Y-C21 \\sim C21-C2B \\sim C1X-C1Z
 with sigma of 0.04
 C1L-C1Q \\sim C1O-C1Q \\sim C1N-C1W \\sim C1N-C1P \\sim C1P-C1W \\sim C1L-C1O
 with sigma of 0.04
 C1L-C1N \\sim C1N-C1O \\sim C1O-C1P \\sim C1P-C1Q \\sim C1Q-C1W \\sim C1W-C1L
 with sigma of 0.02
 C1X-C1Y \\sim C1Y-C1Z \\sim C1Z-C21 \\sim C21-C2A \\sim C2A-C2B \\sim C2B-C1X
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C22 \\sim C68 \\sim C69 \\sim C110 \\sim C120 \\sim C132 \\sim C155 \\sim C186
\\sim C24 \\sim C26 \\sim C28 \\sim C25 \\sim C49 \\sim C51 \\sim C97 \\sim C99
\\sim C101 \\sim C193 \\sim C195 \\sim C197 \\sim C199 \\sim C201 \\sim C203
\\sim C8 \\sim C12 \\sim C41 \\sim C62 \\sim C78 \\sim C121 \\sim C122 \\sim
C128 \\sim C130 \\sim C151 \\sim C152 \\sim C182 \\sim C192 \\sim C230 \\sim
C239 \\sim C46 \\sim C48 \\sim C50 \\sim C72 \\sim C75 \\sim C89 \\sim C108
\\sim C154 \\sim C157 \\sim C164 \\sim C177 \\sim C190 \\sim C200 \\sim C217
\\sim C234 \\sim C9 \\sim C33 \\sim C36 \\sim C42 \\sim C60 \\sim C70 \\sim C76
\\sim C82 \\sim C92 \\sim C116 \\sim C134 \\sim C140 \\sim C162 \\sim C216
\\sim C218 \\sim C20 \\sim C32 \\sim C40 \\sim C73 \\sim C86 \\sim C102 \\sim
C112 \\sim C123 \\sim C146 \\sim C150 \\sim C170 \\sim C176 \\sim C188 \\sim
C236 \\sim C238 \\sim C29 \\sim C30 \\sim C59 \\sim C77 \\sim C117 \\sim C118
\\sim C126 \\sim C143 \\sim C145 \\sim C149 \\sim C198 \\sim C225 \\sim C233
\\sim C235 \\sim C237 \\sim C10 \\sim C35 \\sim C44 \\sim C52 \\sim C58 \\sim
C80 \\sim C84 \\sim C94 \\sim C104 \\sim C106 \\sim C114 \\sim C156 \\sim C184
\\sim C212 \\sim C228 \\sim C11 \\sim C15 \\sim C34 \\sim C38 \\sim C61 \\sim
C65 \\sim C66 \\sim C98 \\sim C131 \\sim C1 \\sim C4 \\sim C6 \\sim C7 \\sim
C55 \\sim C57 \\sim C111 \\sim C113 \\sim C115 \\sim C219 \\sim C221 \\sim C223
\\sim C227 \\sim C229 \\sim C231 \\sim C2 \\sim C67 \\sim C79 \\sim C85 \\sim
C109 \\sim C127 \\sim C137 \\sim C139 \\sim C158 \\sim C159 \\sim C160 \\sim
C171 \\sim C173 \\sim C179 \\sim C196 \\sim C31 \\sim C56 \\sim C64 \\sim C71
\\sim C129 \\sim C136 \\sim C138 \\sim C208 \\sim C226 \\sim C5 \\sim C161
\\sim C81 \\sim C23 \\sim C91 \\sim C93 \\sim C181 \\sim C183 \\sim C185 \\sim
C90 \\sim C96 \\sim C100 \\sim C172 \\sim C178 \\sim C194 \\sim C202 \\sim C206
\\sim C224 \\sim C17 \\sim C19 \\sim C39 \\sim C74 \\sim C83 \\sim C88 \\sim
C119 \\sim C133 \\sim C148 \\sim C165 \\sim C166 \\sim C204 \\sim C210 \\sim
C214 \\sim C232 \\sim C14 \\sim C16 \\sim C18 \\sim C13 \\sim C27 \\sim C53
\\sim C103 \\sim C105 \\sim C107 \\sim C205 \\sim C207 \\sim C209 \\sim C211
\\sim C213 \\sim C215 \\sim C3 \\sim C1G \\sim C1H \\sim C1I \\sim C1J \\sim
C1K \\sim C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F \\sim C1M \\sim
C1R \\sim C1S \\sim C1T \\sim C1U \\sim C1V \\sim C1L \\sim C1N \\sim C1O \\sim
C1P \\sim C1Q \\sim C1W \\sim C1X \\sim C1Y \\sim C1Z \\sim C21 \\sim C2A \\sim
C2B \\sim N1 \\sim N11 \\sim N2 \\sim N17 \\sim N3 \\sim N30 \\sim N4 \\sim N16
\\sim N5 \\sim N32 \\sim N6 \\sim N20 \\sim N7 \\sim N25 \\sim N8 \\sim N18
\\sim N9 \\sim N21 \\sim N10 \\sim N12 \\sim N13 \\sim N27 \\sim N14 \\sim N22
\\sim N15 \\sim N31 \\sim N19 \\sim N29 \\sim N23 \\sim N24 \\sim N26 \\sim
N28: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 5A
C23 \\sim C91 \\sim C93 \\sim C181 \\sim C183 \\sim C185: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
C49 \\sim C97 \\sim C99 \\sim C193 \\sim C195 \\sim C197: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
C25 \\sim C51 \\sim C101 \\sim C199 \\sim C201 \\sim C203: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
C27 \\sim C53 \\sim C107 \\sim C211 \\sim C213 \\sim C215: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
C13 \\sim C103 \\sim C105 \\sim C205 \\sim C207 \\sim C209: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C7 \\sim C55 \\sim C111 \\sim C219 \\sim C221 \\sim C223: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
C57 \\sim C113 \\sim C115 \\sim C227 \\sim C229 \\sim C231: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C29 \\sim C59 \\sim C117 \\sim C233 \\sim C235 \\sim C237: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
C3 \\sim C1G \\sim C1H \\sim C1I \\sim C1J \\sim C1K: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C1M \\sim C1R \\sim C1S \\sim C1T \\sim C1U \\sim C1V: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C1L \\sim C1N \\sim C1O \\sim C1P \\sim C1Q \\sim C1W: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C1X \\sim C1Y \\sim C1Z \\sim C21 \\sim C2A \\sim C2B: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C165) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 C23, C91, C93, C181, C183, C185
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C51, C101, C199, C201, C203
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, C97, C99, C193, C195, C197
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C103, C105, C205, C207, C209
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27, C53, C107, C211, C213, C215
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C55, C111, C219, C221, C223
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29, C59, C117, C233, C235, C237
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C57, C113, C115, C227, C229, C231
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C1G, C1H, C1I, C1J, C1K
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, C1B, C1C, C1D, C1E, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1M, C1R, C1S, C1T, C1U, C1V
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1L, C1N, C1O, C1P, C1Q, C1W
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1X, C1Y, C1Z, C21, C2A, C2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Ternary CH refined with riding coordinates:
 C110(H110), C97(H97), C101(H101), C12(H12), C62(H62), C48(H48), C76(H76),
 C82(H82), C146(H146), C236(H236), C198(H198), C52(H52), C104(H104), C38(H38),
 C111(H111), C227(H227), C127(H127), C196(H196), C64(H64), C100(H100),
 C204(H204), C232(H232), C103(H103), C107(H107), C1R(H1R), C1P(H1P), C1Z(H1Z)
6.b Secondary CH2 refined with riding coordinates:
 C22(H22M,H22N), C69(H69A,H69B), C120(H12C,H12D), C155(H15M,H15N), C186(H18O,
 H18P), C26(H26A,H26B), C28(H28A,H28B), C25(H25A,H25B), C49(H49A,H49B),
 C51(H51A,H51B), C99(H99A,H99B), C193(H19C,H19D), C195(H19E,H19F), C197(H19G,
 H19H), C199(H19I,H19J), C201(H20I,H20J), C203(H20K,H20L), C8(H8A,H8B),
 C41(H41A,H41B), C78(H78A,H78B), C121(H12A,H12B), C130(H13E,H13F), C152(H15E,
 H15F), C182(H18K,H18L), C192(H19K,H19L), C230(H23K,H23L), C239(H23M,H23N),
 C75(H75A,H75B), C108(H10G,H10H), C154(H15G,H15H), C157(H15I,H15J), C164(H16I,
 H16J), C177(H17G,H17H), C190(H19O,H19P), C200(H20M,H20N), C217(H21O,H21P),
 C234(H23O,H23P), C36(H36A,H36B), C42(H42A,H42B), C60(H60A,H60B), C70(H70A,
 H70B), C92(H92A,H92B), C116(H11M,H11N), C134(H13I,H13J), C162(H16K,H16L),
 C216(H21Q,H21R), C218(H21S,H21T), C20(H20O,H20P), C32(H32A,H32B), C73(H73A,
 H73B), C86(H86A,H86B), C112(H11O,H11P), C150(H15K,H15L), C170(H17I,H17J),
 C188(H18M,H18N), C238(H23Q,H23R), C30(H30A,H30B), C59(H59A,H59B), C77(H77A,
 H77B), C117(H11G,H11H), C118(H11I,H11J), C143(H14C,H14D), C145(H14E,H14F),
 C149(H14G,H14H), C225(H22K,H22L), C233(H23C,H23D), C235(H23E,H23F), C237(H23G,
 H23H), C10(H10C,H10D), C35(H35A,H35B), C44(H44A,H44B), C58(H58A,H58B),
 C80(H80A,H80B), C84(H84A,H84B), C94(H94A,H94B), C106(H10E,H10F), C156(H15A,
 H15B), C184(H18C,H18D), C212(H21I,H21J), C228(H22G,H22H), C11(H11E,H11F),
 C15(H15C,H15D), C61(H61A,H61B), C65(H65A,H65B), C66(H66A,H66B), C98(H98A,H98B),
  C131(H13C,H13D), C1(H1A,H1B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C55(H55A,
 H55B), C57(H57A,H57B), C113(H11A,H11B), C115(H11C,H11D), C219(H21A,H21B),
 C221(H22A,H22B), C223(H22C,H22D), C229(H22E,H22F), C231(H23A,H23B), C67(H67A,
 H67B), C79(H79A,H79B), C85(H85A,H85B), C109(H10I,H10J), C139(H13K,H13L),
 C158(H15O,H15P), C160(H16M,H16N), C179(H17K,H17L), C31(H31A,H31B), C71(H71A,
 H71B), C129(H12E,H12F), C136(H13M,H13N), C138(H13O,H13P), C208(H20Q,H20R),
 C226(H22O,H22P), C5(H5A,H5B), C161(H16C,H16D), C81(H81A,H81B), C23(H23I,H23J),
 C93(H93A,H93B), C181(H18E,H18F), C183(H18G,H18H), C185(H18I,H18J), C90(H90A,
 H90B), C96(H96A,H96B), C172(H17A,H17B), C178(H17C,H17D), C194(H19A,H19B),
 C206(H20G,H20H), C224(H22I,H22J), C17(H17E,H17F), C19(H19M,H19N), C39(H39A,
 H39B), C74(H74A,H74B), C83(H83A,H83B), C88(H88A,H88B), C119(H11K,H11L),
 C133(H13G,H13H), C165(H16E,H16F), C166(H16G,H16H), C214(H21M,H21N), C14(H14A,
 H14B), C16(H16A,H16B), C18(H18A,H18B), C13(H13A,H13B), C27(H27A,H27B),
 C53(H53A,H53B), C105(H10A,H10B), C205(H20A,H20B), C207(H20C,H20D), C209(H20E,
 H20F), C211(H21C,H21D), C213(H21E,H21F), C215(H21G,H21H), C3(H3A,H3B),
 C1G(H1GA,H1GB), C1H(H1HA,H1HB), C1I(H1IA,H1IB), C1J(H1JA,H1JB), C1D(H1DA,H1DB),
  C1E(H1EA,H1EB), C1F(H1FA,H1FB), C1M(H1MA,H1MB), C1S(H1SA,H1SB), C1T(H1TA,
 H1TB), C1U(H1UA,H1UB), C1V(H1VA,H1VB), C1L(H1LA,H1LB), C1N(H1NA,H1NB),
 C1O(H1OA,H1OB), C1Q(H1QA,H1QB), C1W(H1WA,H1WB), C1X(H1XA,H1XB), C1Y(H1YA,H1YB),
  C21(H21K,H21L), C2A(H2AA,H2AB), C2B(H2BA,H2BB)
6.c Aromatic/amide H refined with riding coordinates:
 C68(H68), C132(H132), C122(H122), C128(H128), C151(H151), C46(H46), C72(H72),
 C89(H89), C33(H33), C140(H140), C40(H40), C102(H102), C123(H123), C176(H176),
 C126(H126), C114(H114), C34(H34), C2(H2), C137(H137), C159(H159), C171(H171),
 C173(H173), C56(H56), C202(H202), C148(H148)
6.d Fitted pentagon refined as free rotating group:
 N2(C24,N17,C26,C28), N10(C1,C4,N12,C6), N15(C5,C161,N31,C81), N26(C14,C16,N28,
 C18)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              51133
_shelx_hkl_checksum              10255
_shelx_fab_checksum              91685
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.342
_oxdiff_exptl_absorpt_empirical_full_min 0.626