Micelle-modulated reactivity of novel copper(ii) complexes with reduced l-histidine Schiff bases as mimic carboxylesterases
Ni, Tong; Zhang, Qin; Wang, Xiuyang; Xu, Bin; Zhou, Shengbin; Zhang, Kaiming; Jiang, Weidong; New Journal of Chemistry 48 (2024) 8445–8453; doi:10.1039/D4NJ00486H

data_7063146
_publ_section_title
;
 Micelle-modulated reactivity of novel copper(ii) complexes with reduced
 l-histidine Schiff bases as mimic carboxylesterases
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8445
_journal_page_last               8453
_journal_paper_doi               10.1039/D4NJ00486H
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety
'C58 H62 Br4 Cu4 N14 O14, C52 H48 Br4 Cu4 N12 O12, 6(C3 H7 N O), 5(C2 H3 N)'
_chemical_formula_sum            'C138 H167 Br8 Cu8 N37 O32'
_chemical_formula_weight         4003.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-01-29 deposited with the CCDC.	2024-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.2310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.0845(2)
_cell_length_b                   14.0567(2)
_cell_length_c                   35.0169(3)
_cell_measurement_reflns_used    13923
_cell_measurement_temperature    240.01(10)
_cell_measurement_theta_max      72.2590
_cell_measurement_theta_min      4.0240
_cell_volume                     9391.64(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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   -109.00 -12.00   1.00   10.00    --  -40.08 -57.00 120.00   97
  2  \w   -110.00  -9.00   1.00   10.00    --  -40.08 -19.00 150.00  101
  3  \w    151.00 177.00   1.00   20.00    --  103.61  45.00-150.00   26
  4  \w     78.00 123.00   1.00   20.00    --  103.61  45.00-150.00   45
  5  \w     55.00 171.00   1.00   20.00    --  103.61  15.00 -60.00  116
  6  \w     33.00 127.00   1.00   20.00    --  103.61 -61.00-180.00   94
  7  \w     33.00 122.00   1.00   20.00    --  103.61 -61.00 -60.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0134059000
_diffrn_orient_matrix_UB_12      -0.0482968000
_diffrn_orient_matrix_UB_13      -0.0389891000
_diffrn_orient_matrix_UB_21      -0.0741879000
_diffrn_orient_matrix_UB_22      -0.0281721000
_diffrn_orient_matrix_UB_23      0.0123756000
_diffrn_orient_matrix_UB_31      -0.0289129000
_diffrn_orient_matrix_UB_32      0.0942310000
_diffrn_orient_matrix_UB_33      -0.0162452000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            30996
_diffrn_reflns_point_group_measured_fraction_full 0.734
_diffrn_reflns_point_group_measured_fraction_max 0.734
_diffrn_reflns_theta_full        66.009
_diffrn_reflns_theta_max         66.009
_diffrn_reflns_theta_min         3.388
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.552
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       block
_exptl_crystal_F_000             4044
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 6128 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2136
_refine_ls_number_reflns         24048
_refine_ls_number_restraints     3457
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0848P)^2^+0.4532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.417
_reflns_Friedel_fraction_full    0.452
_reflns_Friedel_fraction_max     0.452
_reflns_number_gt                22186
_reflns_number_total             24048
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj00486h2.cif
_cod_data_source_block           cu_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7063145--7063146.cif.'
_cod_database_code               7063146
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.740
_shelx_estimated_absorpt_t_min   0.696
_diffrn_oxdiff_digest_frames
;
0182b4969587c095d05f7aa8f3212fc4a50002885d7
;
_diffrn_oxdiff_digest_hkl
;
01338694adc7829c28fc84776f651f154475ff
;
_reflns_odcompleteness_completeness 99.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C130-C129
 1.5 with sigma of 0.02
 C122-C121
 2.56 with sigma of 0.02
 N26-C128
 1.45 with sigma of 0.02
 O27-C111
 1.26 with sigma of 0.02
 C111-N37
 1.37 with sigma of 0.02
 N37-C113
 1.45 with sigma of 0.02
 N37-C112
 1.45 with sigma of 0.02
 C112-C113
 2.45 with sigma of 0.02
 C111-C113
 2.4 with sigma of 0.02
 C112-C111
 2.4 with sigma of 0.02
 N37-O27
 2.38 with sigma of 0.02
 C3A-C2A
 2.45 with sigma of 0.02
 C1A-C3A
 2.4 with sigma of 0.02
 C1A-C2A
 2.4 with sigma of 0.02
 O31-C105
 1.26 with sigma of 0.02
 C105-N36
 1.37 with sigma of 0.02
 N36-C107
 1.45 with sigma of 0.02
 N36-C106
 1.45 with sigma of 0.02
 C106-C105
 2.4 with sigma of 0.02
 C105-C107
 2.4 with sigma of 0.02
 N36-O31
 2.4 with sigma of 0.02
 O28-C5A
 1.26 with sigma of 0.02
 C5A-N2A
 1.37 with sigma of 0.02
 N2A-C6A
 1.45 with sigma of 0.02
 N2A-C4A
 1.45 with sigma of 0.02
 N2A-O28
 2.37 with sigma of 0.02
 C5A-C6A
 2.45 with sigma of 0.02
 C5A-C4A
 2.45 with sigma of 0.02
 C4A-C6A
 2.45 with sigma of 0.02
 O30-C123
 1.25 with sigma of 0.02
 C123-N28
 1.37 with sigma of 0.02
 N28-C124
 1.45 with sigma of 0.02
 N28-C125
 1.45 with sigma of 0.02
 C125-C124
 2.45 with sigma of 0.02
 C123-C125
 2.4 with sigma of 0.02
 C123-C124
 2.4 with sigma of 0.02
 O30-N28
 2.38 with sigma of 0.02
 N25-C121
 1.45 with sigma of 0.02
 C120-N25
 1.37 with sigma of 0.02
 C120-O25
 1.26 with sigma of 0.02
 O25-N25
 2.38 with sigma of 0.02
 C120-C121
 2.42 with sigma of 0.02
 C122-C120
 2.42 with sigma of 0.02
 C117-N27
 1.37 with sigma of 0.02
 N27-O29
 2.37 with sigma of 0.02
 C117-C119
 2.4 with sigma of 0.02
 C118-C117
 2.4 with sigma of 0.02
 C118-C119
 2.45 with sigma of 0.02
 C127-C128
 2.45 with sigma of 0.02
 C126-C128
 2.4 with sigma of 0.02
 C126-C127
 2.4 with sigma of 0.02
 N25-C121 = N4A-C9A
 1.45 with sigma of 0.02
 C106-C107
 2.5 with sigma of 0.02
 N25-C122
 1.5 with sigma of 0.02
 N27-C119
 1.5 with sigma of 0.02
 N27-C118
 1.2 with sigma of 0.02
 C8A-C10A
 2.4 with sigma of 0.02
 C117-O29
 1.24 with sigma of 0.02
 O29-N27
 2.37 with sigma of 0.02
3. Restrained planarity
 O27, N37, C111, C112, C113
 with sigma of 0.1
 O31, N36, C105, C106, C107
 with sigma of 0.1
 O30, N28, C123, C124, C125
 with sigma of 0.1
 O29, N27, C117, C118, C119
 with sigma of 0.1
 O26, N26, C126, C127, C128
 with sigma of 0.1
 N27, C117, O29, C118, C119
 with sigma of 0.1
4. Rigid bond restraints
 O27, C109, C110, N3A, C7A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N29, C129, C130, N30, C131, C132, N32, C135, C136
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O25, N25, C120, C121, C122
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O26, N26, C126, C127, C128
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1A, O32, N33, C114, C115, N4A, C8A, C9A, C10A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O27, C109, C110, O28, N35, N37, C108, C111, C113, N3A, C7A, O31, N36, C105,
 C106, C107, N1A, C1A, C2A, C3A, O32, N33, C114, C115, C116, N4A, C8A, C9A,
 C10A, N2A, C4A, C5A, C6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O27, C109, C110, O28, N35, N37, C108, C111, C112, C113, N3A, C7A, O31, N36,
 C105, C106, C107, N1A, C1A, C2A, C3A, O32, N33, C114, C115, C116, N4A, C8A,
 C9A, C10A, N2A, C4A, C5A, C6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O30, N28, C123, C124, C125
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O27 \\sim C109 \\sim C110 \\sim N3A \\sim C7A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
N29 \\sim C129 \\sim C130 \\sim N30 \\sim C131 \\sim C132 \\sim N32 \\sim C135
\\sim C136: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O25 \\sim N25 \\sim C120 \\sim C121 \\sim C122: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
O26 \\sim N26 \\sim C126 \\sim C127 \\sim C128: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
N1A \\sim O32 \\sim N33 \\sim C114 \\sim C115 \\sim N4A \\sim C8A \\sim C9A
\\sim C10A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O27 \\sim C109 \\sim C110 \\sim O28 \\sim N35 \\sim N37 \\sim C108 \\sim C111
\\sim C113 \\sim N3A \\sim C7A \\sim O31 \\sim N36 \\sim C105 \\sim C106 \\sim
C107 \\sim N1A \\sim C1A \\sim C2A \\sim C3A \\sim O32 \\sim N33 \\sim C114
\\sim C115 \\sim C116 \\sim N4A \\sim C8A \\sim C9A \\sim C10A \\sim N2A \\sim
C4A \\sim C5A \\sim C6A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O27 \\sim C109 \\sim C110 \\sim O28 \\sim N35 \\sim N37 \\sim C108 \\sim C111
\\sim C112 \\sim C113 \\sim N3A \\sim C7A \\sim O31 \\sim N36 \\sim C105 \\sim
C106 \\sim C107 \\sim N1A \\sim C1A \\sim C2A \\sim C3A \\sim O32 \\sim N33
\\sim C114 \\sim C115 \\sim C116 \\sim N4A \\sim C8A \\sim C9A \\sim C10A \\sim
N2A \\sim C4A \\sim C5A \\sim C6A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O30 \\sim N28 \\sim C123 \\sim C124 \\sim C125: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
O29 \\sim N27 \\sim C117 \\sim C118 \\sim C119: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C120 \\sim C121 \\sim C122 \\sim C126 \\sim
C127 \\sim C128 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58
\\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66
\\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74
\\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82
\\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90
\\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98
\\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C117
\\sim C118 \\sim C119 \\sim C109 \\sim C110 \\sim C108 \\sim C111 \\sim C112
\\sim C113 \\sim C7A \\sim C123 \\sim C124 \\sim C125 \\sim C105 \\sim C106
\\sim C107 \\sim C1A \\sim C2A \\sim C3A \\sim C114 \\sim C115 \\sim C116 \\sim
C8A \\sim C9A \\sim C10A \\sim C129 \\sim C130 \\sim C131 \\sim C132 \\sim C133
\\sim C134 \\sim C135 \\sim C136 \\sim C137 \\sim C138 \\sim C4A \\sim C5A
\\sim C6A: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
C119 \\sim N27 \\sim C118 \\sim C117 \\sim O29: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01
Uanis(C138) \\sim Ueq, Uanis(N34) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(N32)
\\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(N31) \\sim Ueq,
Uanis(C133) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(N30) \\sim Ueq, Uanis(C131)
\\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(N29) \\sim Ueq, Uanis(C129) \\sim Ueq,
Uanis(C130) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7A) \\sim Ueq, Uanis(O27) \\sim Ueq, Uanis(N3A) \\sim Ueq, Uanis(C109)
\\sim Ueq, Uanis(C110) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O26) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(N26) \\sim Ueq, Uanis(C127)
\\sim Ueq, Uanis(C128) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O25) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(N25) \\sim Ueq, Uanis(C122)
\\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(N26) \\sim Ueq,
Uanis(C128) \\sim Ueq, Uanis(C127) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N1A) \\sim Ueq, Uanis(O32) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C8A)
\\sim Ueq, Uanis(N33) \\sim Ueq, Uanis(N4A) \\sim Ueq, Uanis(C115) \\sim Ueq,
Uanis(C9A) \\sim Ueq, Uanis(C10A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C112) \\sim Ueq, Uanis(N37) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C111)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C113) \\sim Ueq, Uanis(O27) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C111)
\\sim Ueq, Uanis(N3A) \\sim Ueq, Uanis(N37) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C110) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(N35) \\sim Ueq, Uanis(C108)
\\sim Ueq, Uanis(O28) \\sim Ueq, Uanis(N4A) \\sim Ueq, Uanis(O32) \\sim Ueq,
Uanis(C114) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(N33) \\sim Ueq, Uanis(C115)
\\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C10A) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C2A)
\\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(O31) \\sim Ueq, Uanis(C105) \\sim Ueq,
Uanis(N36) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N28) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(O30) \\sim Ueq, Uanis(C124)
\\sim Ueq, Uanis(C125) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C119) \\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(N27)
\\sim Ueq, Uanis(C118) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
6. Others
 Fixed Sof: H10E(0.5) H10F(0.5) H10G(0.5) H10H(0.5) H10I(0.5) H10J(0.5)
 H11A(0.5) H11B(0.5) H11C(0.5) H11D(0.5) H11E(0.5) H11F(0.5) N35(0.5) N37(0.5)
 C108(0.5) H108(0.5) C111(0.5) H111(0.5) C112(0.5) H11G(0.5) H11H(0.5)
 H11I(0.5) C113(0.5) H11J(0.5) H11K(0.5) H11L(0.5) N3A(0.5) C7A(0.5) H7AA(0.5)
 N36(0.5) C105(0.5) H105(0.5) C106(0.5) H10K(0.5) H10L(0.5) H10M(0.5) C107(0.5)
 H10N(0.5) H10O(0.5) H10P(0.5) N1A(0.5) C1A(0.5) H1A(0.5) C2A(0.5) H2AA(0.5)
 H2AB(0.5) H2AC(0.5) C3A(0.5) H3AA(0.5) H3AB(0.5) H3AC(0.5) N33(0.5) C114(0.5)
 H114(0.5) C115(0.5) H11M(0.5) H11N(0.5) H11O(0.5) C116(0.5) H11P(0.5)
 H11Q(0.5) H11R(0.5) N4A(0.5) C8A(0.5) H8A(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5)
 H9AC(0.5) C10A(0.5) H10Q(0.5) H10R(0.5) H10S(0.5) N2A(0.5) C4A(0.5) H4AA(0.5)
 H4AB(0.5) H4AC(0.5) C5A(0.5) H5AA(0.5) C6A(0.5) H6AA(0.5) H6AB(0.5) H6AC(0.5)
7.a Riding coordinates:
 C122(H12D,H12E,H12F), C127(H12G,H12H,H12I), C128(H12J,H12K,H12L), C118(H11S,
 H11T,H11U), C119(H11V,H11W,H11X), C109(H10E,H10F,H10G), C109(H10H,H10I,H10J),
 C110(H11A,H11B,H11C), C110(H11D,H11E,H11F), C112(H11G,H11H,H11I), C113(H11J,
 H11K,H11L), C124(H12M,H12N,H12O), C125(H12P,H12Q,H12R), C106(H10K,H10L,H10M),
 C107(H10N,H10O,H10P), C2A(H2AA,H2AB,H2AC), C3A(H3AA,H3AB,H3AC), C115(H11M,H11N,
 H11O), C116(H11P,H11Q,H11R), C9A(H9AA,H9AB,H9AC), C10A(H10Q,H10R,H10S),
 C130(H13B,H13C,H13D), C132(H13E,H13F,H13G), C136(H13K,H13L,H13M), C138(H13N,
 H13O,H13P), C4A(H4AA,H4AB,H4AC), C6A(H6AA,H6AB,H6AC)
7.b Ternary CH refined with riding coordinates:
 N1(H1), N4(H4), N7(H7), N10(H10), C9(H9), C22(H22), C35(H35), C48(H48),
 N13(H13A), N16(H16A), N19(H19), N22(H22A), C61(H61), C74(H74), C87(H87),
 C100(H100)
7.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C10(H10A,H10B), C20(H20A,H20B), C23(H23A,H23B), C33(H33A,H33B),
 C36(H36A,H36B), C46(H46A,H46B), C49(H49A,H49B), C59(H59A,H59B), C62(H62A,H62B),
  C72(H72A,H72B), C75(H75A,H75B), C85(H85A,H85B), C88(H88A,H88B), C98(H98A,
 H98B), C101(H10C,H10D)
7.d Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), N8(H8), N11(H11), C2(H2A), C3(H3), C5(H5A), C12(H12),
 C13(H13), C15(H15), C16(H16), C18(H18), C25(H25), C26(H26), C28(H28), C29(H29),
  C31(H31), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C51(H51),
 C52(H52), C120(H120), C126(H126), N14(H14), N17(H17), N20(H20), N23(H23),
 C54(H54), C55(H55), C57(H57), C64(H64), C65(H65), C67(H67), C68(H68), C70(H70),
  C77(H77), C78(H78), C80(H80), C81(H81), C83(H83), C90(H90), C91(H91),
 C93(H93), C94(H94), C96(H96), C103(H103), C104(H104), C117(H29A), C108(H108),
 C111(H111), C7A(H7AA), C123(H123), C105(H105), C1A(H1A), C114(H114), C8A(H8A),
 C5A(H5AA)
7.e Idealised Me refined as rotating group:
 C121(H12A,H12B,H12C), C134(H13H,H13I,H13J)
;
_shelx_res_checksum              64586
_shelx_hkl_checksum              42830
_shelx_fab_checksum              53834
_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 1.247
_oxdiff_exptl_absorpt_empirical_full_min 0.755