Synthesis and Aqueous Anion Recognition of Imidazolium-Based Nonacationic Cup
Wang, Pinpin; Liu, Kai; Ma, Huanqing; Nian, Hao; Li, Yawen; Li, Qingfang; Cheng, Lin; Cao, Liping; Chemical Communications  (2021) –; doi:10.1039/D1CC05603D

data_7129274
_publ_section_title
;
 Synthesis and Aqueous Anion Recognition of Imidazolium-Based Nonacationic
 Cup
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05603D
_journal_year                    2021
_chemical_formula_moiety         '9(F6 P), C H2 Cl2, C84 H81 N18, 2(C2 H3 N)'
_chemical_formula_sum            'C117 H131 Cl2 F54 N34 P9'
_chemical_formula_weight         3389.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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_block_doi                 10.5517/ccdc.csd.cc27222h
_audit_creation_date             2021-01-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-20 deposited with the CCDC.	2021-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                95.115(4)
_cell_angle_beta                 99.575(3)
_cell_angle_gamma                94.411(4)
_cell_formula_units_Z            2
_cell_length_a                   15.8416(16)
_cell_length_b                   16.8382(17)
_cell_length_c                   27.118(3)
_cell_measurement_reflns_used    9263
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      55.08
_cell_measurement_theta_min      2.59
_cell_volume                     7073.3(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            150955
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.181
_diffrn_reflns_theta_min         2.588
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_T_max  0.7632
_exptl_absorpt_correction_T_min  0.6132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker, 2016/2) was used 
for absorption correction.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       block
_exptl_crystal_F_000             3452
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.303
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2084
_refine_ls_number_reflns         26946
_refine_ls_number_restraints     4774
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0775
_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^)+(0.1084P)^2^+14.0891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2128
_refine_ls_wR_factor_ref         0.2193
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22695
_reflns_number_total             26946
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc05603d2.cif
_cod_data_source_block           2_CCDC1
_cod_original_cell_volume        7073.2(12)
_cod_database_code               7129274
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.865
_shelx_estimated_absorpt_t_min   0.777
_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
 P0AA-F7AA = P0AA-F2AA = P0AA-F4AA = P0AA-F6AA = P0AA-F3AA = P0AA-F5AA
 1.6 with sigma of 0.02
 P1AA-F3BA = P1AA-F2BA = P1AA-F4BA = P1AA-F5BA = P1AA-F6BA = P1AA-F7BA
 1.6 with sigma of 0.02
 P1AA-F3BA = P1AA-F5BA = P1AA-F6BA = P1AA-F2BA = P1AA-F7BA = P1AA-F4BA
 1.6 with sigma of 0.02
 P1AA-F8BA = P1AA-F9BA = P1AA-F2CA = P1AA-F0CA = P1AA-F1CA = P1AA-F3CA
 1.6 with sigma of 0.02
 P3AA-F8DA = P3AA-F8CA = P3AA-F6DA = P3AA-F7DA = P3AA-F5DA = P3AA-F7CA
 1.6 with sigma of 0.02
 P3AA-F5DA = P3AA-F8CA = P3AA-F6DA = P3AA-F7CA = P3AA-F7DA = P3AA-F8DA
 1.6 with sigma of 0.02
 P3AA-F0DA = P3AA-F9CA = P3AA-F4DA = P3AA-F2DA = P3AA-F3DA = P3AA-F1DA
 1.6 with sigma of 0.02
 P3AA-F8CA = P3AA-F4DA = P3AA-F7CA = P3AA-F1DA = P3AA-F3DA = P3AA-F7DA = P3AA-
 F6DA = P3AA-F2DA = P3AA-F5DA = P3AA-F0DA = P3AA-F8DA = P3AA-F9CA
 1.6 with sigma of 0.02
 P2AA-F9AA = P2AA-F1BA = P2AA-F1AA = P2AA-F0BA = P2AA-F0AA = P2AA-F8AA
 1.6 with sigma of 0.02
 P4AA-F3EA = P4AA-F6EA = P4AA-F4EA = P4AA-F5EA = P4AA-F2EA = P4AA-F7EA
 1.6 with sigma of 0.02
 P1-F1 = P1-F01O = P1-F9DA = P1-F6 = P1-F8 = P1-F3 = P1-F5 = P1-F0EA = P1-F9 =
 P1-F2 = P1-F1EA = P1-F4
 1.6 with sigma of 0.02
 F2AA-F3AA \\sim F3AA-F4AA \\sim F4AA-F5AA \\sim F5AA-F2AA \\sim F2AA-F6AA
\\sim F3AA-F6AA \\sim F4AA-
 F6AA \\sim F5AA-F6AA \\sim F2AA-F7AA \\sim F3AA-F7AA \\sim F4AA-F7AA \\sim
F5AA-F7AA
 with sigma of 0.02
 P2AA-F8AA \\sim P2AA-F1AA \\sim P2AA-F0BA \\sim P2AA-F1BA \\sim P2AA-F9AA
\\sim P2AA-F0AA
 with sigma of 0.02
 F0AA-F1AA \\sim F1AA-F8AA \\sim F8AA-F9AA \\sim F9AA-F0AA \\sim F0AA-F0BA
\\sim F1AA-F0BA \\sim F8AA-
 F0BA \\sim F9AA-F0BA \\sim F0AA-F1BA \\sim F1AA-F1BA \\sim F8AA-F1BA \\sim
F9AA-F1BA
 with sigma of 0.02
 P0AA-F5AA \\sim P0AA-F5AB
 with sigma of 0.02
 P0AA-F3AA \\sim P0AA-F3AB
 with sigma of 0.02
 P0AA-F2AA \\sim P0AA-F2AB
 with sigma of 0.02
 P0AA-F7AA \\sim P0AA-F7AB
 with sigma of 0.02
 P0AA-F4AA \\sim P0AA-F4AB
 with sigma of 0.02
 P0AA-F6AA \\sim P0AA-F6AB
 with sigma of 0.02
 F2BA-F3BA \\sim F3BA-F4BA \\sim F4BA-F5BA \\sim F5BA-F2BA \\sim F2BA-F6BA
\\sim F3BA-F6BA \\sim F4BA-
 F6BA \\sim F5BA-F6BA \\sim F2BA-F7BA \\sim F3BA-F7BA \\sim F4BA-F7BA \\sim
F5BA-F7BA
 with sigma of 0.02
 P1AA-F5BA \\sim P1AA-F3CA
 with sigma of 0.02
 P1AA-F2BA \\sim P1AA-F9BA
 with sigma of 0.02
 P1AA-F7BA \\sim P1AA-F0CA
 with sigma of 0.02
 P1AA-F6BA \\sim P1AA-F8BA
 with sigma of 0.02
 P1AA-F3BA \\sim P1AA-F2CA
 with sigma of 0.02
 P1AA-F4BA \\sim P1AA-F1CA
 with sigma of 0.02
 F8BA-F9BA \\sim F9BA-F0CA \\sim F0CA-F1CA \\sim F1CA-F8BA \\sim F8BA-F2CA
\\sim F9BA-F2CA \\sim F0CA-
 F2CA \\sim F1CA-F2CA \\sim F8BA-F3CA \\sim F9BA-F3CA \\sim F0CA-F3CA \\sim
F1CA-F3CA
 with sigma of 0.02
 P06-F00W \\sim P06-F4CA
 with sigma of 0.02
 P06-F01H \\sim P06-F01I
 with sigma of 0.02
 P06-F02X \\sim P06-F02Y
 with sigma of 0.02
 P06-F03I \\sim P06-F03J
 with sigma of 0.02
 P06-F040 \\sim P06-F0
 with sigma of 0.02
 P06-F04C \\sim P06-F04D
 with sigma of 0.02
 P004-F00K \\sim P004-F5CA
 with sigma of 0.02
 P004-F00Y \\sim P004-F00Z
 with sigma of 0.02
 P004-F01R \\sim P004-F01S
 with sigma of 0.02
 P004-F02R \\sim P004-F02S
 with sigma of 0.02
 P004-F039 \\sim P004-F7
 with sigma of 0.02
 P004-F03H \\sim P004-F6CA
 with sigma of 0.02
 P3AA-F7DA \\sim P3AA-F3DA
 with sigma of 0.02
 P3AA-F8DA \\sim P3AA-F9CA
 with sigma of 0.02
 P3AA-F5DA \\sim P3AA-F0DA
 with sigma of 0.02
 P3AA-F6DA \\sim P3AA-F2DA
 with sigma of 0.02
 P3AA-F8CA \\sim P3AA-F4DA
 with sigma of 0.02
 P3AA-F7CA \\sim P3AA-F1DA
 with sigma of 0.02
 F5DA-F8CA \\sim F8CA-F6DA \\sim F6DA-F7CA \\sim F7CA-F5DA \\sim F5DA-F7DA
\\sim F8CA-F7DA \\sim F6DA-
 F7DA \\sim F7CA-F7DA \\sim F5DA-F8DA \\sim F8CA-F8DA \\sim F6DA-F8DA \\sim
F7CA-F8DA
 with sigma of 0.02
 F0DA-F9CA \\sim F9CA-F2DA \\sim F2DA-F3DA \\sim F3DA-F0DA \\sim F0DA-F4DA
\\sim F9CA-F4DA \\sim F2DA-
 F4DA \\sim F3DA-F4DA \\sim F0DA-F1DA \\sim F9CA-F1DA \\sim F2DA-F1DA \\sim
F3DA-F1DA
 with sigma of 0.02
 N01X-C04G \\sim N01X-C0AA
 with sigma of 0.02
 N02P-C03M \\sim N02Q-C03M
 with sigma of 0.02
 N02P-C04E \\sim N02Q-C04F
 with sigma of 0.02
 N02P-C050 \\sim N02Q-C0
 with sigma of 0.02
 N03T-C04E \\sim N03U-C04F
 with sigma of 0.02
 N03T-C04X \\sim N03U-C04Y
 with sigma of 0.02
 N03T-C054 \\sim N03U-C1
 with sigma of 0.02
 C043-C047 \\sim C2-C3
 with sigma of 0.02
 C043-C04G \\sim C2-C0AA
 with sigma of 0.02
 C043-C04U \\sim C2-C04V
 with sigma of 0.02
 C047-C04W \\sim C3-C1AA
 with sigma of 0.02
 C04U-C05D \\sim C04V-C05E
 with sigma of 0.02
 C04W-C04X \\sim C1AA-C04Y
 with sigma of 0.02
 C04W-C056 \\sim C1AA-C4
 with sigma of 0.02
 C050-C054 \\sim C0-C1
 with sigma of 0.02
 C056-C05D \\sim C4-C05E
 with sigma of 0.02
 N01X-C043 \\sim N01X-C2
 with sigma of 0.04
 N02P-N03T \\sim N02Q-N03U
 with sigma of 0.04
 N02P-C054 \\sim N02Q-C1
 with sigma of 0.04
 C03M-C04E \\sim C03M-C04F
 with sigma of 0.04
 C03M-C050 \\sim C03M-C0
 with sigma of 0.04
 N03T-C04W \\sim N03U-C1AA
 with sigma of 0.04
 N03T-C050 \\sim N03U-C0
 with sigma of 0.04
 C043-C04W \\sim C2-C1AA
 with sigma of 0.04
 C043-C05D \\sim C2-C05E
 with sigma of 0.04
 C047-C04G \\sim C3-C0AA
 with sigma of 0.04
 C047-C04U \\sim C3-C04V
 with sigma of 0.04
 C047-C04X \\sim C3-C04Y
 with sigma of 0.04
 C047-C056 \\sim C3-C4
 with sigma of 0.04
 C04E-C04X \\sim C04F-C04Y
 with sigma of 0.04
 C04E-C050 \\sim C04F-C0
 with sigma of 0.04
 C04E-C054 \\sim C04F-C1
 with sigma of 0.04
 C04G-C04U \\sim C0AA-C04V
 with sigma of 0.04
 C04U-C056 \\sim C04V-C4
 with sigma of 0.04
 C04W-C05D \\sim C1AA-C05E
 with sigma of 0.04
 C04X-C054 \\sim C04Y-C1
 with sigma of 0.04
 C04X-C056 \\sim C04Y-C4
 with sigma of 0.04
 F2EA-F3EA \\sim F3EA-F4EA \\sim F4EA-F5EA \\sim F5EA-F2EA \\sim F2EA-F6EA
\\sim F3EA-F6EA \\sim F4EA-
 F6EA \\sim F5EA-F6EA \\sim F2EA-F7EA \\sim F3EA-F7EA \\sim F4EA-F7EA \\sim
F5EA-F7EA
 with sigma of 0.02
 P1-F4 \\sim P1-F0EA
 with sigma of 0.02
 P1-F2 \\sim P1-F9DA
 with sigma of 0.02
 P1-F1 \\sim P1-F1EA
 with sigma of 0.02
 P1-F5 \\sim P1-F01O
 with sigma of 0.02
 P1-F3 \\sim P1-F9
 with sigma of 0.02
 P1-F6 \\sim P1-F8
 with sigma of 0.02
 F1-F2 \\sim F2-F3 \\sim F3-F4 \\sim F4-F1 \\sim F1-F5 \\sim F2-F5 \\sim F3-F5
\\sim F4-F5 \\sim F1-F6 \\sim F2-F6
 \\sim F3-F6 \\sim F4-F6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P0AA \\sim F7AA \\sim F6AB \\sim F2AA \\sim F3AA \\sim F2AB \\sim F5AB \\sim
F4AB \\sim F5AA \\sim F4AA \\sim F7AB \\sim F6AA \\sim F3AB \\sim P004 \\sim
F02R \\sim F039 \\sim F01S \\sim F00Z \\sim F02S \\sim F00K \\sim F7 \\sim F01R
\\sim F6CA \\sim F00Y \\sim F5CA \\sim F03H \\sim P2AA \\sim F0BA \\sim F8AA
\\sim F0AA \\sim F1AA \\sim F9AA \\sim F1BA \\sim P1AA \\sim F2BA \\sim F8BA
\\sim F9BA \\sim F3CA \\sim F7BA \\sim F5BA \\sim F3BA \\sim F6BA \\sim F1CA
\\sim F2CA \\sim F0CA \\sim F4BA \\sim P06 \\sim F03I \\sim F03J \\sim F01I
\\sim F02Y \\sim F02X \\sim F040 \\sim F00W \\sim F0 \\sim F4CA \\sim F04D
\\sim F01H \\sim F04C: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
P3AA \\sim F3DA \\sim F5DA \\sim F0DA \\sim F9CA \\sim F8DA \\sim F7DA \\sim
F8CA \\sim F1DA \\sim F7CA \\sim F4DA \\sim F6DA \\sim F2DA: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C041 \\sim N010 \\sim C01P \\sim C01Q \\sim C021 \\sim C01U \\sim C01V \\sim
N01A \\sim C01Y \\sim C024 \\sim C01T \\sim C038 \\sim N014 \\sim C01W \\sim
N019 \\sim C02J \\sim C023 \\sim C02E \\sim C025 \\sim C02O \\sim C02H \\sim
C03J \\sim N01B \\sim C02N \\sim N018 \\sim C02S \\sim C02M \\sim C033 \\sim
C02I \\sim C036 \\sim C02Z \\sim C022 \\sim C029 \\sim C02L \\sim C03F \\sim
C03R \\sim C04H \\sim C02A \\sim C028 \\sim C03N \\sim N01E \\sim N01K \\sim
C027 \\sim C03C \\sim C020 \\sim C03G \\sim C03Z \\sim C02K \\sim C034 \\sim
C031 \\sim C03X \\sim C01Z \\sim C03L \\sim C02D \\sim N01F \\sim C03A \\sim
N01J \\sim C044 \\sim C02V \\sim C03O \\sim C03B \\sim C03Q \\sim C02G \\sim
C03K \\sim N01O \\sim N01I \\sim C02F \\sim C03E \\sim C02T \\sim C03P \\sim
C02U \\sim C035 \\sim C02Y \\sim C03U \\sim C02B \\sim C03M \\sim C037 \\sim
C03D \\sim N01G \\sim C02W \\sim N01L \\sim C03S \\sim C02Q \\sim N02P \\sim
N02Q \\sim N01S \\sim C030 \\sim C04E \\sim C050 \\sim C04F \\sim C0 \\sim C03Y
\\sim C049 \\sim N03T \\sim C054 \\sim N03U \\sim C1 \\sim N01X \\sim C048
\\sim C04X \\sim C04Y \\sim C04G \\sim C0AA \\sim C04W \\sim C1AA \\sim C043
\\sim C2 \\sim C047 \\sim C056 \\sim C3 \\sim C4 \\sim C04U \\sim C04V \\sim
C05D \\sim C05E: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
P2AA \\sim F9AA \\sim F0AA \\sim F8AA \\sim F1AA \\sim F0BA \\sim F1BA \\sim
P4AA \\sim F3EA \\sim F4EA \\sim F7EA \\sim F2EA \\sim F6EA \\sim F5EA: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
F9 \\sim P1 \\sim F1 \\sim F1EA \\sim F8 \\sim F6 \\sim F9DA \\sim F2 \\sim
F0EA \\sim F5 \\sim F4 \\sim F01O \\sim F3: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 P1AA, F2BA, F8BA, F9BA, F3CA, F7BA, F5BA, F3BA, F6BA, F1CA, F2CA, F0CA, F4BA,
 P06, F03I, F03J, F01I, F02Y, F02X, F040, F00W, F0, F4CA, F04D, F01H, F04C,
 P2AA, F0BA, F8AA, F0AA, F1AA, F9AA, F1BA, P004, F02R, F039, F01S, F00Z, F02S,
 F00K, F7, F01R, F6CA, F00Y, F5CA, F03H, P0AA, F7AA, F6AB, F2AA, F3AA, F2AB,
 F5AB, F4AB, F5AA, F4AA, F7AB, F6AA, F3AB
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P3AA, F3DA, F5DA, F0DA, F9CA, F8DA, F7DA, F8CA, F1DA, F7CA, F4DA, F6DA, F2DA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C03B, N010, C01P, C01Q, C021, C01U, C01V, N01A, C01Y, C024, C01T, C038, N014,
 C01W, N019, C02J, C023, C02E, C025, C02O, C02H, C03J, N01B, C02N, N018, C02S,
 C02M, C033, C02I, C036, C02Z, C022, C029, C02L, C03F, C03R, C04H, C02A, C028,
 C03N, N01E, N01K, C027, C03C, C020, C03G, C03Z, C02K, C034, C031, C03X, C01Z,
 C03L, C02D, C041, N01F, C03A, N01J, C044, C02V, C03O, C03Q, C02G, C03K, N01O,
 N01I, C02F, C03E, C02T, C03P, C02U, C035, C02Y, C03U, C02B, C03M, C037, C03D,
 N01G, C02W, N01L, C03S, C02Q, N02P, N02Q, N01S, C030, C04E, C050, C04F, C0,
 C03Y, C049, N03T, C054, N03U, C1, N01X, C048, C04X, C04Y, C04G, C0AA, C04W,
 C1AA, C043, C2, C047, C056, C3, C4, C04U, C04V, C05D, C05E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F6EA, F3EA, P4AA, F4EA, F7EA, F2EA, F5EA, F9AA, P2AA, F0AA, F8AA, F1AA, F0BA,
 F1BA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F01O, P1, F1, F1EA, F8, F6, F9DA, F2, F0EA, F9, F5, F4, F3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F6AB)=Sof(F5AB)=Sof(F3AB)=Sof(F2AB)=Sof(F7AB)=Sof(F4AB)=1-FVAR(1)
 Sof(F5AA)=Sof(F3AA)=Sof(F2AA)=Sof(F7AA)=Sof(F4AA)=Sof(F6AA)=FVAR(1)
 Sof(F1CA)=Sof(F9BA)=Sof(F8BA)=Sof(F0CA)=Sof(F2CA)=Sof(F3CA)=1-FVAR(2)
 Sof(F5BA)=Sof(F2BA)=Sof(F7BA)=Sof(F6BA)=Sof(F3BA)=Sof(F4BA)=FVAR(2)
 Sof(F03J)=Sof(F0)=Sof(F02Y)=Sof(F01I)=Sof(F4CA)=Sof(F04D)=1-FVAR(3)
 Sof(F00W)=Sof(F01H)=Sof(F02X)=Sof(F03I)=Sof(F040)=Sof(F04C)=FVAR(3)
 Sof(F00Z)=Sof(F02S)=Sof(F7)=Sof(F01S)=Sof(F5CA)=Sof(F6CA)=1-FVAR(4)
 Sof(F00K)=Sof(F00Y)=Sof(F01R)=Sof(F02R)=Sof(F039)=Sof(F03H)=FVAR(4)
 Sof(F3DA)=Sof(F9CA)=Sof(F0DA)=Sof(F2DA)=Sof(F4DA)=Sof(F1DA)=1-FVAR(5)
 Sof(F7DA)=Sof(F8DA)=Sof(F5DA)=Sof(F6DA)=Sof(F8CA)=Sof(F7CA)=FVAR(5)
 Sof(N02Q)=Sof(N03U)=Sof(C04F)=Sof(H04I)=Sof(C0)=Sof(H0)=Sof(C1)=Sof(H1)=
 Sof(C04Y)=Sof(H04J)=Sof(H04K)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C0AA)=Sof(H0AB)=
 Sof(H0AC)=Sof(C04V)=Sof(H04V)=Sof(C1AA)=Sof(C4)=Sof(H4)=Sof(C05E)=Sof(H05E)=1-
 FVAR(6)
 Sof(N02P)=Sof(N03T)=Sof(C043)=Sof(C047)=Sof(H047)=Sof(C04E)=Sof(H04E)=
 Sof(C04G)=Sof(H04A)=Sof(H04B)=Sof(C04U)=Sof(H04U)=Sof(C04W)=Sof(C04X)=
 Sof(H04G)=Sof(H04H)=Sof(C050)=Sof(H050)=Sof(C054)=Sof(H054)=Sof(C056)=
 Sof(H056)=Sof(C05D)=Sof(H05D)=FVAR(6)
 Sof(F3EA)=Sof(P4AA)=Sof(F7EA)=Sof(F2EA)=Sof(F6EA)=Sof(F5EA)=Sof(F4EA)=1-FVAR(7)
 Sof(P2AA)=Sof(F9AA)=Sof(F0AA)=Sof(F8AA)=Sof(F1AA)=Sof(F0BA)=Sof(F1BA)=FVAR(7)
 Sof(F8)=Sof(F9DA)=Sof(F0EA)=Sof(F1EA)=Sof(F01O)=Sof(F9)=1-FVAR(8)
 Sof(F4)=Sof(F2)=Sof(F1)=Sof(F5)=Sof(F3)=Sof(F6)=FVAR(8)
6.a Secondary CH2 refined with riding coordinates:
 C022(H02A,H02B), C02L(H02C,H02D), C02Z(H02G,H02H), C033(H03A,H03B), C036(H03C,
 H03D), C038(H03E,H03F), C03N(H03P,H03Q), C03O(H03R,H03S), C03Q(H03U,H03V),
 C03R(H03W,H03X), C04G(H04A,H04B), C04R(H04R,H04S), C04X(H04G,H04H), C04Y(H04J,
 H04K), C0AA(H0AB,H0AC)
6.b Aromatic/amide H refined with riding coordinates:
 C01Q(H01Q), C01U(H01U), C01V(H01V), C01W(H01W), C01Y(H01Y), C020(H020),
 C021(H021), C023(H023), C025(H025), C027(H027), C02E(H02E), C02F(H02F),
 C02K(H02K), C02N(H02N), C02O(H02O), C02Q(H02Q), C02S(H02S), C02T(H02T),
 C02U(H02U), C02V(H02V), C02W(H02W), C02Y(H02Y), C030(H030), C031(H031),
 C034(H034), C035(H035), C03A(H03G), C03B(H03H), C03C(H03I), C03E(H03J),
 C03G(H03N), C03L(H03O), C03P(H03T), C03S(H03Y), C03U(H03Z), C03X(H03),
 C03Y(H0AA), C041(H041), C044(H044), C047(H047), C048(H048), C049(H049),
 C04E(H04E), C04U(H04U), C050(H050), C054(H054), C056(H056), C05D(H05D),
 C04F(H04I), C0(H0), C1(H1), C3(H3), C04V(H04V), C4(H4), C05E(H05E)
6.c Idealised Me refined as rotating group:
 C03F(H03K,H03L,H03M), C03Z(H1AA,H,HA), C04H(H04C,H04D,H04F), C04J(H04L,H04M,
 H04N), C04Z(H04O,H04P,H04Q)
;
_shelx_res_checksum              63765
_shelx_hkl_checksum              78750
_shelx_fab_checksum              12537
_olex2_submission_special_instructions 'No special instructions were received'