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_7713063
_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         'C80 H144 Cr7 F8 O32 Zn1, C5 H9 N2'
_chemical_formula_sum            'C85 H153 Cr7 F8 N2 O32 Zn'
_chemical_formula_weight         2296.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 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                 111.673(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.9561(7)
_cell_length_b                   16.6364(2)
_cell_length_c                   44.4145(9)
_cell_measurement_reflns_used    52908
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.5730
_cell_measurement_theta_min      1.6720
_cell_volume                     24003.0(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.894
_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      0.00  25.00   1.00    2.00    --   19.90  25.00 171.00   25
  2  \w    -70.00 -34.00   1.00    2.00    --   19.90  57.00-120.00   36
  3  \w      2.00 109.00   1.00    2.00    --   19.90  57.00-120.00  107
  4  \w    -22.00 109.00   1.00    2.00    --   19.90  57.00  30.00  131
  5  \w    -70.00 105.00   1.00    2.00    --   19.90  57.00 -90.00  175
  6  \w     57.00  83.00   1.00    2.00    --   19.90  60.00  60.00   26
  7  \w    -56.00 100.00   1.00    2.00    --   19.90  60.00   0.00  156
;
_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      -0.0036371000
_diffrn_orient_matrix_UB_12      0.0025486000
_diffrn_orient_matrix_UB_13      -0.0167720000
_diffrn_orient_matrix_UB_21      0.0195939000
_diffrn_orient_matrix_UB_22      0.0180245000
_diffrn_orient_matrix_UB_23      0.0036691000
_diffrn_orient_matrix_UB_31      0.0089035000
_diffrn_orient_matrix_UB_32      -0.0385840000
_diffrn_orient_matrix_UB_33      0.0006269000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            138780
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.142
_diffrn_reflns_theta_min         1.690
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       block
_exptl_crystal_F_000             9624
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1677
_refine_ls_number_reflns         28907
_refine_ls_number_restraints     7801
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+40.3819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23358
_reflns_number_total             28907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00982c2.cif
_cod_data_source_block           s5251l
_cod_database_code               7713063
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.829
_shelx_estimated_absorpt_t_min   0.687
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Shared sites
{C81, C81A}
{C85A, C85}
{Cr1, Zn1}
{Cr2, Zn2}
{Cr3, Zn3}
{Cr4, Zn4}
{Cr5, Zn5}
{Cr6, Zn6}
{Cr7, Zn7}
{Cr8, Zn8}
2. Restrained distances
 C32-C31 \\sim C32A-C31
 with sigma of 0.02
 C47A-C46 \\sim C47-C46
 with sigma of 0.02
 C52A-C51 \\sim C52-C51
 with sigma of 0.02
 C57A-C56 \\sim C57-C56
 with sigma of 0.02
 C67-C66 \\sim C67A-C66
 with sigma of 0.02
 C62-C61 \\sim C62A-C61
 with sigma of 0.02
 C77-C76 \\sim C77A-C76
 with sigma of 0.02
 C12-C11 \\sim C12A-C11
 with sigma of 0.02
 C7-C6 \\sim C7A-C6
 with sigma of 0.02
 C47-C46 \\sim C47A-C46
 with sigma of 0.02
 C52-C51 \\sim C52A-C51
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C7 \\sim C67A \\sim C84A \\sim C8 \\sim C77A \\sim C9 \\sim C62A \\sim C10
\\sim C72A \\sim C7A \\sim C83 \\sim C8A \\sim C62 \\sim C9A \\sim C67 \\sim
C10A \\sim C72 \\sim C12 \\sim C77 \\sim C13 \\sim N1 \\sim C14 \\sim N2A \\sim
C15 \\sim C34A \\sim C12A \\sim C64 \\sim C13A \\sim C64A \\sim C14A \\sim C69
\\sim C15A \\sim C69A \\sim C22A \\sim C74 \\sim C23A \\sim C74A \\sim C24A
\\sim C79 \\sim C25A \\sim C79A \\sim C22 \\sim C81 \\sim C23 \\sim C85 \\sim
C24 \\sim C82A \\sim C25 \\sim C32A \\sim C32 \\sim C60 \\sim C33 \\sim C63
\\sim C34 \\sim C65 \\sim C35 \\sim C63A \\sim C47 \\sim C65A \\sim C48 \\sim
C68 \\sim C49 \\sim C70 \\sim C50 \\sim C68A \\sim C47A \\sim C70A \\sim C48A
\\sim C73 \\sim C49A \\sim C75 \\sim C50A \\sim C73A \\sim C52 \\sim C75A \\sim
C53 \\sim C78 \\sim C54 \\sim C80 \\sim C55 \\sim C78A \\sim C52A \\sim C80A
\\sim C53A \\sim N2 \\sim C54A \\sim C82 \\sim C55A \\sim C84 \\sim C57A \\sim
N1A \\sim C58A \\sim C81A \\sim C59A \\sim C83A \\sim C60A \\sim C85A \\sim C57
\\sim C33A \\sim C58 \\sim C35A \\sim C59: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
Uanis(Cr1) = Uanis(Zn1)
Uanis(Cr2) = Uanis(Zn2)
Uanis(C85A) = Uanis(C85)
Uanis(C81) = Uanis(C81A)
Uanis(Cr3) = Uanis(Zn3)
Uanis(Cr4) = Uanis(Zn4)
Uanis(Cr5) = Uanis(Zn5)
Uanis(Cr6) = Uanis(Zn6)
Uanis(Cr7) = Uanis(Zn7)
Uanis(Cr8) = Uanis(Zn8)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C67A, C84A, C8, C77A, C9, C62A, C10, C72A, C7A, C83, C8A, C62, C9A, C67,
 C10A, C72, C12, C77, C13, N1, C14, N2A, C15, C34A, C12A, C64, C13A, C64A, C14A,
  C69, C15A, C69A, C22A, C74, C23A, C74A, C24A, C79, C25A, C79A, C22, C81, C23,
 C85, C24, C82A, C25, C32A, C32, C60, C33, C63, C34, C65, C35, C63A, C47, C65A,
 C48, C68, C49, C70, C50, C68A, C47A, C70A, C48A, C73, C49A, C75, C50A, C73A,
 C52, C75A, C53, C78, C54, C80, C55, C78A, C52A, C80A, C53A, N2, C54A, C82,
 C55A, C84, C57A, N1A, C58A, C81A, C59A, C83A, C60A, C85A, C57, C33A, C58, C35A,
  C59
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Same fragment restrains
{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
{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
{O13, O14, C31, C32, C33, C34, C35}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C7A, C8A, C9A, C10A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9, O10, C21, C22A, C23A, C24A, C25A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C12A, C13A, C14A, C15A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C52A, C53A, C54A, C55A}
{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}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C72A, C73A, C74A, C75A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C32A, C33A, C34A, C35A}
{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
{O11, O12, C26, C27, C28, C29, C30}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C77A, C78A, C79A, C80A}
{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}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C67A, C68A, C69A, C70A}
{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}
{N1, N2, C81, C82, C83, C84, C85} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N1A, N2A, C81A, C82A, C83A, C84A, C85A}
{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
{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
{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
{O23, O24, C56, C57A, C58A, C59A, C60A}
{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}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C57, C58, C59, C60}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C62A, C63A, C64A, C65A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C47A, C48A, C49A, C50A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C22, C23, C24, C25}
6. Others
 1*[Sof(Zn1)+Sof(Cr1)]+1*[Sof(Zn2)+Sof(Cr2)]+1*[Sof(Zn3)+Sof(Cr3)]+1*[Sof(Zn4)+
 Sof(Cr4)]+1*[Sof(Zn5)+Sof(Cr5)]+1*[Sof(Zn6)+Sof(Cr6)]+1*[Sof(Zn7)+Sof(Cr7)]+1*
 [Sof(Zn8)+Sof(Cr8)]=7 with esd of 0
 Sof(N1A)=Sof(H1A)=Sof(N2A)=Sof(H2A)=Sof(C81A)=Sof(C82A)=Sof(C83A)=Sof(H83A)=
 Sof(C84A)=Sof(H84D)=Sof(H84E)=Sof(H84F)=Sof(C85A)=Sof(H85D)=Sof(H85E)=
 Sof(H85F)=1-FVAR(1)
 Sof(N1)=Sof(H1)=Sof(N2)=Sof(H2)=Sof(C81)=Sof(C82)=Sof(C83)=Sof(H83)=Sof(C84)=
 Sof(H84A)=Sof(H84B)=Sof(H84C)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=FVAR(1)
 Sof(C52A)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C54A)=Sof(H54D)=
 Sof(H54E)=Sof(H54F)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(2)
 Sof(C52)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=Sof(H54B)=
 Sof(H54C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(2)
 Sof(C47A)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C49A)=Sof(H49D)=
 Sof(H49E)=Sof(H49F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(3)
 Sof(C47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49)=Sof(H49A)=Sof(H49B)=
 Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(3)
 Sof(C62A)=Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C64A)=Sof(H64D)=
 Sof(H64E)=Sof(H64F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=1-FVAR(4)
 Sof(C62)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=
 Sof(H64C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(4)
 Sof(C67A)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C69A)=Sof(H69D)=
 Sof(H69E)=Sof(H69F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(5)
 Sof(C67)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=Sof(H69A)=Sof(H69B)=
 Sof(H69C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(5)
 Sof(C7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(6)
 Sof(C7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(6)
 Sof(C12A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(7)
 Sof(C12)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(7)
 Sof(C72A)=Sof(C73A)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(C74A)=Sof(H74D)=
 Sof(H74E)=Sof(H74F)=Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=1-FVAR(8)
 Sof(C72)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C74)=Sof(H74A)=Sof(H74B)=
 Sof(H74C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(8)
 Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24A)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=1-FVAR(9)
 Sof(C22)=Sof(C23)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=Sof(C25)=Sof(H25D)=Sof(H25E)=Sof(H25F)=FVAR(9)
 Sof(C57A)=Sof(C58A)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59A)=Sof(H59A)=
 Sof(H59B)=Sof(H59C)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(H60C)=1-FVAR(10)
 Sof(C57)=Sof(C58)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(C60)=Sof(H60D)=Sof(H60E)=Sof(H60F)=FVAR(10)
 Sof(C77A)=Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(C79A)=Sof(H79D)=
 Sof(H79E)=Sof(H79F)=Sof(C80A)=Sof(H80D)=Sof(H80E)=Sof(H80F)=1-FVAR(11)
 Sof(C77)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C79)=Sof(H79A)=Sof(H79B)=
 Sof(H79C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=FVAR(11)
 Sof(Zn1)=1-FVAR(12)
 Sof(Cr1)=FVAR(12)
 Sof(Zn2)=1-FVAR(13)
 Sof(Cr2)=FVAR(13)
 Sof(Zn3)=1-FVAR(14)
 Sof(Cr3)=FVAR(14)
 Sof(Zn4)=1-FVAR(15)
 Sof(Cr4)=FVAR(15)
 Sof(Zn5)=1-FVAR(16)
 Sof(Cr5)=FVAR(16)
 Sof(Zn6)=1-FVAR(17)
 Sof(Cr6)=FVAR(17)
 Sof(Zn7)=1-FVAR(18)
 Sof(Cr7)=FVAR(18)
 Sof(Zn8)=1-FVAR(19)
 Sof(Cr8)=FVAR(19)
 Sof(C32A)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=
 Sof(H34E)=Sof(H34F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(20)
 Sof(C32)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(20)
7.a Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC),
 C10A(H10D,H10E,H10F), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23A(H23A,H23B,
 H23C), C24A(H24A,H24B,H24C), C25A(H25A,H25B,H25C), C23(H23D,H23E,H23F),
 C24(H24D,H24E,H24F), C25(H25D,H25E,H25F), 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), C48A(H48D,H48E,H48F),
 C49A(H49D,H49E,H49F), C50A(H50D,H50E,H50F), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C), C53A(H53D,H53E,H53F), C54A(H54D,H54E,H54F),
 C55A(H55D,H55E,H55F), C58A(H58A,H58B,H58C), C59A(H59A,H59B,H59C), C60A(H60A,
 H60B,H60C), C58(H58D,H58E,H58F), C59(H59D,H59E,H59F), C60(H60D,H60E,H60F),
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C63A(H63D,H63E,
 H63F), C64A(H64D,H64E,H64F), C65A(H65D,H65E,H65F), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C68A(H68D,H68E,H68F), C69A(H69D,H69E,
 H69F), C70A(H70D,H70E,H70F), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C73A(H73D,H73E,H73F), C74A(H74D,H74E,H74F), C75A(H75D,
 H75E,H75F), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C),
 C78A(H78D,H78E,H78F), C79A(H79D,H79E,H79F), C80A(H80D,H80E,H80F), C84(H84A,
 H84B,H84C), C85(H85A,H85B,H85C), C84A(H84D,H84E,H84F), C85A(H85D,H85E,H85F),
 C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F), C35A(H35D,H35E,H35F)
7.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C83(H83), N1A(H1A), N2A(H2A), C83A(H83A)
;
_shelx_res_checksum              13901
_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 1.517
_oxdiff_exptl_absorpt_empirical_full_min 0.551