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_7713065
_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_absolute_configuration ad
_chemical_formula_moiety
'C90 H162 Cr9 F12 O36 Zn1, C4 H8 O, 1(C13 H26 N)'
_chemical_formula_sum            'C107 H196 Cr9 F12 N O37 Zn'
_chemical_formula_weight         2850.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.7225(7)
_cell_length_b                   17.1341(3)
_cell_length_c                   23.7329(6)
_cell_measurement_reflns_used    40137
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.2090
_cell_measurement_theta_min      1.5700
_cell_volume                     14526.3(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.64a (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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.865
_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    -70.00  -5.00   1.00    4.00    --   -7.60 -76.00  60.00   65
  2  \w    -79.00  29.00   1.00    4.00    --   -7.60 -76.00-180.00  108
  3  \w    -40.00  34.00   1.00    4.00    --   -7.60  57.00 -30.00   74
  4  \w    -87.00  81.00   1.00    4.00    --   -7.60   0.00-120.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0053049000
_diffrn_orient_matrix_UB_12      0.0194208000
_diffrn_orient_matrix_UB_13      -0.0251807000
_diffrn_orient_matrix_UB_21      -0.0076541000
_diffrn_orient_matrix_UB_22      0.0309683000
_diffrn_orient_matrix_UB_23      0.0161390000
_diffrn_orient_matrix_UB_31      0.0175286000
_diffrn_orient_matrix_UB_32      0.0193834000
_diffrn_orient_matrix_UB_33      -0.0005808000
_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  0.0572
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            186600
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.933
_diffrn_reflns_theta_min         1.573
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.64a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       plank
_exptl_crystal_F_000             5980
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.027(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2088
_refine_ls_number_reflns         38000
_refine_ls_number_restraints     10781
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+7.5488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.784
_reflns_number_gt                28980
_reflns_number_total             38000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00982c2.cif
_cod_data_source_block           rrepw534
_cod_database_code               7713065
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.828
_shelx_estimated_absorpt_t_min   0.691
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.97315
 0.02685
2. Shared sites
{Cr6, Zn6}
{Cr7, Zn7}
3. Restrained distances
 C3S-C2S
 1.5 with sigma of 0.02
 C3S-C2S = C3S-C4S = C1S-C2S
 1.5 with sigma of 0.02
 O1S-C4S = O1S-C1S
 1.35 with sigma of 0.02
 N2-C116 \\sim N2-C110 \\sim N2-C104 \\sim N1-C97 \\sim N1-C103 \\sim N1-C91
 with sigma of 0.02
 C98-C97 \\sim C97-C102 \\sim C101-C102 \\sim C100-C101 \\sim C99-C100 \\sim
C99-C98 \\sim C110-C115 ~
 C114-C115 \\sim C114-C113 \\sim C112-C113 \\sim C111-C112 \\sim C110-C111
\\sim C109-C104 \\sim C109-
 C108 \\sim C107-C108 \\sim C106-C107 \\sim C105-C106 \\sim C104-C105 \\sim
C96-C91 \\sim C92-C91 \\sim C93-
 C92 \\sim C94-C93 \\sim C95-C94 \\sim C96-C95
 with sigma of 0.02
 C97-C91 \\sim C91-C103 \\sim C97-C103 \\sim C104-C116 \\sim C110-C116 \\sim
C110-C104
 with sigma of 0.02
 N1-C92 \\sim N1-C96 \\sim N1-C102 \\sim N1-C98 \\sim N2-C105 \\sim N2-C109
\\sim N2-C111 \\sim N2-C115
 with sigma of 0.02
 C9-C7 \\sim C9A-C7 \\sim C8-C7 \\sim C8A-C7 \\sim C7-C10 \\sim C7-C10A
 with sigma of 0.02
4. 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
N1 \\sim C91 \\sim C97 \\sim C103 \\sim C92 \\sim C96 \\sim C98 \\sim C102
\\sim C93 \\sim C95 \\sim C99 \\sim C101 \\sim C94 \\sim C100 \\sim N2 \\sim
C104 \\sim C110 \\sim C116 \\sim C105 \\sim C109 \\sim C111 \\sim C115 \\sim
C106 \\sim C108 \\sim C112 \\sim C114 \\sim C107 \\sim C113 \\sim N2A \\sim
C117 \\sim C1F \\sim C1L \\sim C1A \\sim C1E \\sim C1G \\sim C1K \\sim C1B
\\sim C1D \\sim C1H \\sim C1J \\sim C1C \\sim C1I: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
C8 \\sim C9 \\sim C10 \\sim C75A \\sim C27 \\sim C28 \\sim C29 \\sim C70A \\sim
C30 \\sim C85A \\sim C42A \\sim C43A \\sim C44A \\sim C45A \\sim C47 \\sim C9A
\\sim C48 \\sim C73A \\sim C49 \\sim C83A \\sim C50 \\sim C67 \\sim C68 \\sim
C69 \\sim C70 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C72 \\sim C73 \\sim
C69A \\sim C74 \\sim C72A \\sim C75 \\sim C74A \\sim C82 \\sim C82A \\sim C83
\\sim C84A \\sim C84 \\sim C85 \\sim Cr6 \\sim C42 \\sim C43 \\sim C44 \\sim
C45 \\sim C27A \\sim C28A \\sim C29A \\sim C30A \\sim C62A \\sim C63A \\sim
C64A \\sim C65A \\sim Zn6 \\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim C8A
\\sim C67A \\sim C10A \\sim C68A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
Uanis(Cr6) = Uanis(Zn6)
Uanis(Cr7) = Uanis(Zn7)
5. 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
 N1, C91, C97, C103, C92, C96, C98, C102, C93, C95, C99, C101, C94, C100, N2A,
 C117, C1F, C1L, C1A, C1E, C1G, C1K, C1B, C1D, C1H, C1J, C1C, C1I, N2, C104,
 C110, C116, C105, C109, C111, C115, C106, C108, C112, C114, C107, C113
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C8, C9, C10, C75A, C27, C28, C29, C70A, C30, C85A, C42A, C43A, C44A, C45A,
 C47, C9A, C48, C73A, C49, C83A, C50, C67, C68, C69, C70, C62, C63, C64, C65,
 C72, C73, C69A, C74, C72A, C75, C74A, C82, C82A, C83, C84A, C84, C85, Cr6, C42,
  C43, C44, C45, C27A, C28A, C29A, C30A, C62A, C63A, C64A, C65A, Zn6, C47A,
 C48A, C49A, C50A, C8A, C67A, C10A, C68A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. 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
{O7, O8, C21, C22, C23, C24, C25}
{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
{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, C26, C27, C28, C29, C30}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O9, O10, C16, C17, C18, C19, C20}
{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
{O11, O12, C31, C32, C33, C34, C35}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C82A, C83A, C84A, C85A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O15, O16, C41, C42A, C43A, C44A, C45A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O25, O26, C66, C67, C68, C69, C70}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O17, O18, C36, C37, C38, C39, C40}
{N2, C104, C105, C106, C107, C108, C109, C110, C111, C112, C113, C114, C115,
C116} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N2A, C117, C1A, C1B, C1C, C1D, C1E, C1F, C1G, C1H, C1I, C1J, C1K, C1L}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O21, O22, C56, C57, C58, C59, C60}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C47A, C48A, C49A, C50A}
{O1, O2, C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O23, O24, C51, C52, C53, C54, C55}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C42, C43, C44, C45}
{O1S, C1S, C2S, C3S, C4S} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1T, C1T, C2T, C3T, C4T}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C62A, C63A, C64A, C65A}
{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}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C72A, C73A, C74A, C75A}
{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}
{N2, C104, C105, C106, C107, C108, C109, C110, C111, C112, C113, C114, C115,
C116} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N1, C91, C92, C93, C94, C95, C96, C97, C98, C99, C100, C101, C102, C103}
{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
{O27, O28, C61, C62, C63, C64, C65}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C27A, C28A, C29A, C30A}
7. Others
 1*[Sof(C27)+Sof(C28)+Sof(H28A)+Sof(H28B)+Sof(H28C)+Sof(C29)+Sof(H29A)+
 Sof(H29B)+Sof(H29C)+Sof(C30)+Sof(H30A)+Sof(H30B)+Sof(H30C)+Sof(C42A)+Sof(C43A)+
 Sof(H43A)+Sof(H43B)+Sof(H43C)+Sof(C44A)+Sof(H44A)+Sof(H44B)+Sof(H44C)+
 Sof(C45A)+Sof(H45A)+Sof(H45B)+Sof(H45C)+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)+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)+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)+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)+
 Sof(C82)+Sof(C83)+Sof(H83A)+Sof(H83B)+Sof(H83C)+Sof(C84)+Sof(H84A)+Sof(H84B)+
 Sof(H84C)+Sof(C85)+Sof(H85A)+Sof(H85B)+Sof(H85C)+Sof(Cr6)+Sof(C42)+Sof(C43)+
 Sof(H43D)+Sof(H43E)+Sof(H43F)+Sof(C44)+Sof(H44D)+Sof(H44E)+Sof(H44F)+Sof(C45)+
 Sof(H45D)+Sof(H45E)+Sof(H45F)+Sof(C27A)+Sof(C28A)+Sof(H28D)+Sof(H28E)+
 Sof(H28F)+Sof(C29A)+Sof(H29D)+Sof(H29E)+Sof(H29F)+Sof(C30A)+Sof(H30D)+
 Sof(H30E)+Sof(H30F)+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)+Sof(Zn6)+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)+
 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)+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)+Sof(C82A)+Sof(C83A)+
 Sof(H83D)+Sof(H83E)+Sof(H83F)+Sof(C84A)+Sof(H84D)+Sof(H84E)+Sof(H84F)+
 Sof(C85A)+Sof(H85D)+Sof(H85E)+Sof(H85F)]+1*[Sof(Zn7)+Sof(Cr7)]=1 with esd of 0
 1*[Sof(N2)+Sof(H2)+Sof(C104)+Sof(H104)+Sof(C105)+Sof(H10G)+Sof(H10H)+
 Sof(C106)+Sof(H10I)+Sof(H10J)+Sof(C107)+Sof(H10K)+Sof(H10L)+Sof(C108)+
 Sof(H10M)+Sof(H10N)+Sof(C109)+Sof(H10O)+Sof(H10P)+Sof(C110)+Sof(H110)+
 Sof(C111)+Sof(H11A)+Sof(H11B)+Sof(C112)+Sof(H11C)+Sof(H11D)+Sof(C113)+
 Sof(H11E)+Sof(H11F)+Sof(C114)+Sof(H11G)+Sof(H11H)+Sof(C115)+Sof(H11I)+
 Sof(H11J)+Sof(C116)+Sof(H11K)+Sof(H11L)+Sof(H11M)]+1*[Sof(N1)+Sof(H1)+Sof(C91)+
 Sof(H91)+Sof(C92)+Sof(H92A)+Sof(H92B)+Sof(C93)+Sof(H93A)+Sof(H93B)+Sof(C94)+
 Sof(H94A)+Sof(H94B)+Sof(C95)+Sof(H95A)+Sof(H95B)+Sof(C96)+Sof(H96A)+Sof(H96B)+
 Sof(C97)+Sof(H97)+Sof(C98)+Sof(H98A)+Sof(H98B)+Sof(C99)+Sof(H99A)+Sof(H99B)+
 Sof(C100)+Sof(H10Q)+Sof(H10R)+Sof(C101)+Sof(H10S)+Sof(H10T)+Sof(C102)+
 Sof(H10U)+Sof(H10V)+Sof(C103)+Sof(H10W)+Sof(H10X)+Sof(H10Y)]+1*[Sof(N2A)+
 Sof(H2A)+Sof(C117)+Sof(H117)+Sof(C1A)+Sof(H1AA)+Sof(H1AB)+Sof(C1B)+Sof(H1BA)+
 Sof(H1BB)+Sof(C1C)+Sof(H1CA)+Sof(H1CB)+Sof(C1D)+Sof(H1DA)+Sof(H1DB)+Sof(C1E)+
 Sof(H1EA)+Sof(H1EB)+Sof(C1F)+Sof(H1F)+Sof(C1G)+Sof(H1GA)+Sof(H1GB)+Sof(C1H)+
 Sof(H1HA)+Sof(H1HB)+Sof(C1I)+Sof(H1IA)+Sof(H1IB)+Sof(C1J)+Sof(H1JA)+Sof(H1JB)+
 Sof(C1K)+Sof(H1KA)+Sof(H1KB)+Sof(C1L)+Sof(H1LA)+Sof(H1LB)+Sof(H1LC)]=1 with
 esd of 0
 Sof(C27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C42A)=Sof(C43A)=Sof(H43A)=
 Sof(H43B)=Sof(H43C)=Sof(C44A)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45A)=
 Sof(H45A)=Sof(H45B)=Sof(H45C)=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)=
 Sof(Zn6)=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)=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)=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)=Sof(C82A)=Sof(C83A)=Sof(H83D)=
 Sof(H83E)=Sof(H83F)=Sof(C84A)=Sof(H84D)=Sof(H84E)=Sof(H84F)=Sof(C85A)=
 Sof(H85D)=Sof(H85E)=Sof(H85F)=1-FVAR(1)
 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)=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)=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)=Sof(C82)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=Sof(Cr6)=Sof(C42)=Sof(C43)=Sof(H43D)=
 Sof(H43E)=Sof(H43F)=Sof(C44)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C45)=Sof(H45D)=
 Sof(H45E)=Sof(H45F)=Sof(C27A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=
 Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=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)=FVAR(1)
 Sof(Zn7)=1-FVAR(2)
 Sof(Cr7)=FVAR(2)
 Sof(O1T)=Sof(C1T)=Sof(H1TA)=Sof(H1TB)=Sof(C2T)=Sof(H2TA)=Sof(H2TB)=Sof(C3T)=
 Sof(H3TA)=Sof(H3TB)=Sof(C4T)=Sof(H4TA)=Sof(H4TB)=1-FVAR(3)
 Sof(O1S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(C3S)=
 Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=FVAR(3)
 Sof(N2)=Sof(H2)=Sof(C104)=Sof(H104)=Sof(C105)=Sof(H10G)=Sof(H10H)=Sof(C106)=
 Sof(H10I)=Sof(H10J)=Sof(C107)=Sof(H10K)=Sof(H10L)=Sof(C108)=Sof(H10M)=
 Sof(H10N)=Sof(C109)=Sof(H10O)=Sof(H10P)=Sof(C110)=Sof(H110)=Sof(C111)=
 Sof(H11A)=Sof(H11B)=Sof(C112)=Sof(H11C)=Sof(H11D)=Sof(C113)=Sof(H11E)=
 Sof(H11F)=Sof(C114)=Sof(H11G)=Sof(H11H)=Sof(C115)=Sof(H11I)=Sof(H11J)=
 Sof(C116)=Sof(H11K)=Sof(H11L)=Sof(H11M)=FVAR(4)
 Sof(N1)=Sof(H1)=Sof(C91)=Sof(H91)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(C93)=
 Sof(H93A)=Sof(H93B)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(C95)=Sof(H95A)=Sof(H95B)=
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(C97)=Sof(H97)=Sof(C98)=Sof(H98A)=Sof(H98B)=
 Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(C100)=Sof(H10Q)=Sof(H10R)=Sof(C101)=Sof(H10S)=
 Sof(H10T)=Sof(C102)=Sof(H10U)=Sof(H10V)=Sof(C103)=Sof(H10W)=Sof(H10X)=
 Sof(H10Y)=FVAR(5)
 Sof(N2A)=Sof(H2A)=Sof(C117)=Sof(H117)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C1B)=
 Sof(H1BA)=Sof(H1BB)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=
 Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(C1F)=Sof(H1F)=Sof(C1G)=Sof(H1GA)=Sof(H1GB)=
 Sof(C1H)=Sof(H1HA)=Sof(H1HB)=Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(C1J)=Sof(H1JA)=
 Sof(H1JB)=Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(C1L)=Sof(H1LA)=Sof(H1LB)=Sof(H1LC)=
 FVAR(6)
 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(7)
 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(7)
8.a Ternary CH refined with riding coordinates:
 N2(H2), C104(H104), C110(H110), N1(H1), C91(H91), C97(H97), N2A(H2A),
 C117(H117), C1F(H1F)
8.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C105(H10G,
 H10H), C106(H10I,H10J), C107(H10K,H10L), C108(H10M,H10N), C109(H10O,H10P),
 C111(H11A,H11B), C112(H11C,H11D), C113(H11E,H11F), C114(H11G,H11H), C115(H11I,
 H11J), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B),
 C96(H96A,H96B), C98(H98A,H98B), C99(H99A,H99B), C100(H10Q,H10R), C101(H10S,
 H10T), C102(H10U,H10V), C1T(H1TA,H1TB), C2T(H2TA,H2TB), C3T(H3TA,H3TB),
 C4T(H4TA,H4TB), C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB),
  C1E(H1EA,H1EB), C1G(H1GA,H1GB), C1H(H1HA,H1HB), C1I(H1IA,H1IB), C1J(H1JA,
 H1JB), C1K(H1KA,H1KB)
8.c 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), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C43A(H43A,H43B,H43C), C44A(H44A,H44B,
 H44C), C45A(H45A,H45B,H45C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C63(H63A,H63B,H63C), C64(H64A,H64B,
 H64C), C65(H65A,H65B,H65C), 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), C43(H43D,H43E,H43F), C44(H44D,
 H44E,H44F), C45(H45D,H45E,H45F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F),
 C30A(H30D,H30E,H30F), C63A(H63D,H63E,H63F), C64A(H64D,H64E,H64F), C65A(H65D,
 H65E,H65F), C48A(H48D,H48E,H48F), C49A(H49D,H49E,H49F), C50A(H50D,H50E,H50F),
 C68A(H68D,H68E,H68F), C69A(H69D,H69E,H69F), C70A(H70D,H70E,H70F), C73A(H73D,
 H73E,H73F), C74A(H74D,H74E,H74F), C75A(H75D,H75E,H75F), C83A(H83D,H83E,H83F),
 C84A(H84D,H84E,H84F), C85A(H85D,H85E,H85F), C116(H11K,H11L,H11M), C103(H10W,
 H10X,H10Y), C1L(H1LA,H1LB,H1LC), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC),
 C10A(H10D,H10E,H10F)
;
_shelx_res_checksum              63643
_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 1.432
_oxdiff_exptl_absorpt_empirical_full_min 0.683