Synthesis and characterization of heterometallic rings templated through alkylammonium or imidazolium cations.
Alotaibi, Rajeh; Booth, Amy; Little, Edmund; Brookfield, Adam; Achari, Amritroop; Lockyer, Selena J.; Timco, Grigore A.; Whitehead, George F. S.; Vitórica-Yrezábal, Iñigo J; Chilton, Nicholas F.; Nair, Rahul R.; Collison, David; Winpenny, Richard E. P.; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt00982c

data_7713061
_publ_section_title
;
 Synthesis and characterization of heterometallic rings templated through
 alkylammonium or imidazolium cations.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00982c
_journal_year                    2023
_chemical_formula_moiety
'2(C4 H7 N2), 3(C7 H8), C90 H162 Cr8 F12 O36 Zn2, C2 H3 N'
_chemical_formula_sum            'C121 H203 Cr8 F12 N5 O36 Zn2'
_chemical_formula_weight         3078.61
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-05-04 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.155(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.4202(18)
_cell_length_b                   22.0090(8)
_cell_length_c                   29.4754(12)
_cell_measurement_reflns_used    7349
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.2740
_cell_measurement_theta_min      2.6580
_cell_volume                     16280.6(15)
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.918
_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    -86.00  -3.00   1.00    1.00    --    0.00  50.00 -90.00   83
  2  \w     39.00  64.00   1.00    1.00    --    0.00  50.00 -90.00   25
  3  \w      0.00  38.00   1.00    1.00    --    0.00  50.00 -90.00   38
  4  \w     22.00  99.00   1.00    1.00    --   55.00  50.00 -60.00   77
  5  \w    111.00 143.00   1.00    1.00    --   55.00  50.00-120.00   32
  6  \w    -34.00 144.00   1.00    1.00    --   55.00  50.00 -90.00  178
  7  \w    -33.00  65.00   1.00    1.00    --   55.00  50.00  30.00   98
  8  \w     66.00 140.00   1.00    1.00    --   55.00  50.00-180.00   74
  9  \w    110.00 142.00   1.00    1.00    --   55.00  50.00  90.00   32
 10  \w    -21.00  67.00   1.00    1.00    --   55.00  50.00  90.00   88
 11  \w    112.00 137.00   1.00    1.00    --   55.00  50.00 -60.00   25
 12  \w    -33.00   5.00   1.00    1.00    --   55.00  50.00 -30.00   38
 13  \w     92.00 139.00   1.00    1.00    --   55.00  50.00-150.00   47
 14  \w     95.00 142.00   1.00    1.00    --   55.00  50.00 -30.00   47
 15  \w     81.00 142.00   1.00    1.00    --   55.00  50.00  30.00   61
 16  \w    -31.00  -6.00   1.00    1.00    --   55.00  50.00 -60.00   25
 17  \w     71.00 103.00   1.00    1.00    --   55.00  50.00  90.00   32
 18  \w     62.00  89.00   1.00    1.00    --   55.00  50.00-150.00   27
 19  \w    117.00 172.00   1.00    1.00    --  110.00  40.00 -30.00   55
 20  \w    140.00 184.00   1.00    1.00    --  110.00  40.00-120.00   44
 21  \w    119.00 166.00   1.00    1.00    --  110.00  40.00 -60.00   47
 22  \w    134.00 176.00   1.00    1.00    --  110.00  40.00 120.00   42
 23  \w     23.00 122.00   1.00    1.00    --  110.00  40.00 120.00   99
 24  \w    138.00 192.00   1.00    1.00    --  110.00  40.00 150.00   54
 25  \w    138.00 189.00   1.00    1.00    --  110.00  40.00  60.00   51
 26  \w     74.00 100.00   1.00    1.00    --  110.00  40.00 -60.00   26
 27  \w     22.00 196.00   1.00    1.00    --  110.00  40.00   0.00  174
 28  \w     50.00  76.00   1.00    1.00    --  110.00  40.00 -30.00   26
 29  \w     22.00 123.00   1.00    1.00    --  110.00  40.00  60.00  101
 30  \w     38.00  66.00   1.00    1.00    --  110.00  40.00  30.00   28
 31  \w     36.00  62.00   1.00    1.00    --  110.00  40.00 -60.00   26
 32  \w     22.00 197.00   1.00    1.00    --  110.00   0.00-180.00  175
 33  \w     94.00 184.00   1.00    1.00    --  110.00  40.00  90.00   90
 34  \w     92.00 177.00   1.00    1.00    --  110.00  40.00 -90.00   85
 35  \w     25.00  52.00   1.00    1.00    --  110.00  40.00  90.00   27
 36  \w    116.00 168.00   1.00    1.00    --  110.00  40.00-150.00   52
 37  \w     93.00 163.00   1.00    1.00    --  110.00  40.00  30.00   70
 38  \w    113.00 189.00   1.00    1.00    --  110.00  40.00-180.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0228463000
_diffrn_orient_matrix_UB_12      0.0507299000
_diffrn_orient_matrix_UB_13      0.0272051000
_diffrn_orient_matrix_UB_21      0.0323528000
_diffrn_orient_matrix_UB_22      0.0475684000
_diffrn_orient_matrix_UB_23      -0.0222129000
_diffrn_orient_matrix_UB_31      -0.0468894000
_diffrn_orient_matrix_UB_32      0.0081625000
_diffrn_orient_matrix_UB_33      -0.0396071000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            69920
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.719
_diffrn_reflns_theta_min         2.670
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    5.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             6448
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.204
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1541
_refine_ls_number_reflns         14630
_refine_ls_number_restraints     5288
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0662
_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^)+(0.1296P)^2^+25.5086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2178
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10623
_reflns_number_total             14630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00982c2.cif
_cod_data_source_block           s5316l
_cod_original_cell_volume        16280.6(14)
_cod_database_code               7713061
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.417
_shelx_estimated_absorpt_t_min   0.293
_reflns_odcompleteness_completeness 40.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3Y-C3Q
 1.54 with sigma of 0.02
 C109-C103
 1.54 with sigma of 0.02
 C107-C1C
 1.54 with sigma of 0.02
 C111-C110
 1.446 with sigma of 0.02
 N5-C110
 1.139 with sigma of 0.02
 N5-C111
 2.579 with sigma of 0.04
 C3S-C3Y \\sim C3Y-C3X
 with sigma of 0.02
 C101-C103 \\sim C103-C108
 with sigma of 0.02
 C1B-C1C \\sim C1C-C104
 with sigma of 0.02
3. Restrained planarity
 C3Q, C3S, C3U, C3V, C3W, C3X, C3Y
 with sigma of 0.1
 C99, C100, C101, C102, C103, C108, C109
 with sigma of 0.1
 C1A, C1B, C1C, C104, C105, C106, C107
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
Uanis(Cr8) = Uanis(Cr3)
Uanis(Zn6) = Uanis(Cr1)
Uanis(Cr5) = Uanis(Zn10)
Uanis(Cr4) = Uanis(Cr9)
Uanis(Cr2) = Uanis(Cr7)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Same fragment restrains
{N1, C93, C91, C92, N2, C94} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N3, C97, C95, C96, N4, C98}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5, O6, C11, C12, C13, C14, C15}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O33, O34, C81, C82, C83, C84, C85}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O3, O4, C6, C7, C8, C9, C10}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11, O12, C26, C27, C28, C29, C30}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O7, O8, C16, C17, C18, C19, C20}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O29, O30, C71, C72, C73, C74, C75}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9, O10, C21, C22, C23, C24, C25}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O35, O36, C86, C87, C88, C89, C90}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O13, O14, C31, C32, C33, C34, C35}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O23, O24, C56, C57, C58, C59, C60}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15, O16, C36, C37, C38, C39, C40}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O27, O28, C66, C67, C68, C69, C70}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O19, O20, C46, C47, C48, C49, C50}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O31, O32, C76, C77, C78, C79, C80}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21, O22, C51, C52, C53, C54, C55}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17, O18, C41, C42, C43, C44, C45}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25, O26, C61, C62, C63, C64, C65}
7. Others
 Fixed Sof: N1(0.5) H1(0.5) C93(0.5) H93(0.5) C91(0.5) H91(0.5) C92(0.5)
 H92(0.5) N2(0.5) C94(0.5) H94A(0.5) H94B(0.5) H94C(0.5) C103(0.5) H10D(0.5)
 H10E(0.5) H10F(0.5) C109(0.5) C108(0.5) H108(0.5) C99(0.5) H99(0.5) C102(0.5)
 H102(0.5) C100(0.5) H100(0.5) C101(0.5) H101(0.5) N3(0.5) H3(0.5) C97(0.5)
 H97(0.5) C95(0.5) H95(0.5) C96(0.5) H96(0.5) N4(0.5) C98(0.5) H98A(0.5)
 H98B(0.5) H98C(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) H1CC(0.5) C107(0.5) C104(0.5)
 H104(0.5) C105(0.5) H105(0.5) C106(0.5) H106(0.5) C1A(0.5) H1A(0.5) C1B(0.5)
 H1B(0.5) Cr1(0.5) Cr2(0.5) Cr3(0.5) Cr4(0.5) Zn6(0.5) Cr7(0.5) Cr8(0.5)
 Cr9(0.5) Zn10(0.5) Cr5(0.5) F1(0.5) F2(0.5) F3(0.5) F4(0.5) F5(0.5) F7(0.5)
 F8(0.5) F9(0.5) F10(0.5) F11(0.5) F37(0.5) F38(0.5) O1(0.5) O2(0.5) C1(0.5)
 C2(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(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) O3(0.5) O4(0.5) C6(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) O5(0.5) O6(0.5) C11(0.5) C12(0.5) C13(0.5)
 H13A(0.5) H13B(0.5) H13C(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C15(0.5)
 H15A(0.5) H15B(0.5) H15C(0.5) O7(0.5) O8(0.5) C16(0.5) C17(0.5) C18(0.5)
 H18A(0.5) H18B(0.5) H18C(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C20(0.5)
 H20A(0.5) H20B(0.5) H20C(0.5) O9(0.5) O10(0.5) C21(0.5) C22(0.5) C23(0.5)
 H23A(0.5) H23B(0.5) H23C(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C25(0.5)
 H25A(0.5) H25B(0.5) H25C(0.5) O11(0.5) O12(0.5) C26(0.5) C27(0.5) C28(0.5)
 H28A(0.5) H28B(0.5) H28C(0.5) C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5) C30(0.5)
 H30A(0.5) H30B(0.5) H30C(0.5) O13(0.5) O14(0.5) C31(0.5) C32(0.5) C33(0.5)
 H33A(0.5) H33B(0.5) H33C(0.5) C34(0.5) H34A(0.5) H34B(0.5) H34C(0.5) C35(0.5)
 H35A(0.5) H35B(0.5) H35C(0.5) O15(0.5) O16(0.5) C36(0.5) C37(0.5) C38(0.5)
 H38A(0.5) H38B(0.5) H38C(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C40(0.5)
 H40A(0.5) H40B(0.5) H40C(0.5) O17(0.5) O18(0.5) C41(0.5) C42(0.5) C43(0.5)
 H43A(0.5) H43B(0.5) H43C(0.5) C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5) C45(0.5)
 H45A(0.5) H45B(0.5) H45C(0.5) O19(0.5) O20(0.5) C46(0.5) C47(0.5) C48(0.5)
 H48A(0.5) H48B(0.5) H48C(0.5) C49(0.5) H49A(0.5) H49B(0.5) H49C(0.5) C50(0.5)
 H50A(0.5) H50B(0.5) H50C(0.5) O21(0.5) O22(0.5) C51(0.5) C52(0.5) C53(0.5)
 H53A(0.5) H53B(0.5) H53C(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5) C55(0.5)
 H55A(0.5) H55B(0.5) H55C(0.5) O23(0.5) O24(0.5) C56(0.5) C57(0.5) C58(0.5)
 H58A(0.5) H58B(0.5) H58C(0.5) C59(0.5) H59A(0.5) H59B(0.5) H59C(0.5) C60(0.5)
 H60A(0.5) H60B(0.5) H60C(0.5) O25(0.5) O26(0.5) C61(0.5) C62(0.5) C63(0.5)
 H63A(0.5) H63B(0.5) H63C(0.5) C64(0.5) H64A(0.5) H64B(0.5) H64C(0.5) C65(0.5)
 H65A(0.5) H65B(0.5) H65C(0.5) O27(0.5) O28(0.5) C66(0.5) C67(0.5) C68(0.5)
 H68A(0.5) H68B(0.5) H68C(0.5) C69(0.5) H69A(0.5) H69B(0.5) H69C(0.5) C70(0.5)
 H70A(0.5) H70B(0.5) H70C(0.5) O29(0.5) O30(0.5) C71(0.5) C72(0.5) C73(0.5)
 H73A(0.5) H73B(0.5) H73C(0.5) C74(0.5) H74A(0.5) H74B(0.5) H74C(0.5) C75(0.5)
 H75A(0.5) H75B(0.5) H75C(0.5) O31(0.5) O32(0.5) C76(0.5) C77(0.5) C78(0.5)
 H78A(0.5) H78B(0.5) H78C(0.5) C79(0.5) H79A(0.5) H79B(0.5) H79C(0.5) C80(0.5)
 H80A(0.5) H80B(0.5) H80C(0.5) O33(0.5) O34(0.5) C81(0.5) C82(0.5) C83(0.5)
 H83A(0.5) H83B(0.5) H83C(0.5) C84(0.5) H84A(0.5) H84B(0.5) H84C(0.5) C85(0.5)
 H85A(0.5) H85B(0.5) H85C(0.5) O35(0.5) O36(0.5) C86(0.5) C87(0.5) C88(0.5)
 H88A(0.5) H88B(0.5) H88C(0.5) C89(0.5) H89A(0.5) H89B(0.5) H89C(0.5) C90(0.5)
 H90A(0.5) H90B(0.5) H90C(0.5) C3Q(0.5) C3S(0.5) H3S(0.5) C3U(0.5) H3U(0.5)
 C3V(0.5) H3V(0.5) C3W(0.5) H3W(0.5) C3X(0.5) H3X(0.5) C3Y(0.5) H3YA(0.5)
 H3YB(0.5) H3YC(0.5) N5(0.5) C110(0.5) C111(0.5) H11A(0.5) H11B(0.5) H11C(0.5)
8.a Me refined with riding coordinates:
 C94(H94A,H94B,H94C), C103(H10D,H10E,H10F), C98(H98A,H98B,H98C), C1C(H1CA,H1CB,
 H1CC), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
  C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C),
 C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,
 H75C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C83(H83A,
 H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C88(H88A,H88B,H88C),
 C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C3Y(H3YA,H3YB,H3YC)
8.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C93(H93), C91(H91), C92(H92), C108(H108), C99(H99), C102(H102),
 C100(H100), C101(H101), N3(H3), C97(H97), C95(H95), C96(H96), C104(H104),
 C105(H105), C106(H106), C1A(H1A), C1B(H1B), C3S(H3S), C3U(H3U), C3V(H3V),
 C3W(H3W), C3X(H3X)
8.c Fitted hexagon refined as free rotating group:
 C109(C108,C99,C102,C100,C101), C107(C104,C105,C106,C1A,C1B), C3Q(C3S,C3U,C3V,
 C3W,C3X)
8.d Idealised Me refined with riding coordinates:
 C111(H11A,H11B,H11C)
;
_shelx_res_checksum              74891
_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 3.980
_oxdiff_exptl_absorpt_empirical_full_min 0.528