Triple-Helical Aggregates of Copper(I) Cyclic Trinuclear Complexes for Circularly Polarized Luminescence
Huang, Guo-Quan; Yang, Hu; Xia, Ri-Qin; Wu, Kun; Huang, Yong-Liang; Hao, De-Bo; Li, Shun-Bo; Lu, Weigang; Zheng, Ji; Zhou, Xiao-Ping; Li, Dan; Chemical Science  (2025) –; doi:10.1039/D5SC04965B

data_1576294
_publ_section_title
;
 Triple-Helical Aggregates of Copper(I) Cyclic Trinuclear Complexes for
 Circularly Polarized Luminescence
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC04965B
_journal_year                    2025
_chemical_absolute_configuration rmad
_chemical_formula_moiety         '3(C36 H36 Cu3 N9 O3), 2(C2 H6 O)'
_chemical_formula_sum            'C112 H120 Cu9 N27 O11'
_chemical_formula_weight         2592.20
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-19 deposited with the CCDC.	2025-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.787(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0903(2)
_cell_length_b                   19.5430(4)
_cell_length_c                   33.1835(9)
_cell_measurement_reflns_used    26669
_cell_measurement_temperature    100.1(4)
_cell_measurement_theta_max      77.5190
_cell_measurement_theta_min      2.6230
_cell_volume                     5840.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(4)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.968
_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    -15.00  53.02   0.38    3.00    --    0.90  38.00  30.00  179
  2  \w    -25.00  38.08   0.38    3.00    --    0.90  82.00 150.00  166
  3  \w    -13.00  38.30   0.38    3.00    --    0.90  82.00 -90.00  135
  4  \w    -31.00  23.72   0.38    3.00    --    0.90  82.00  90.00  144
  5  \w    -39.00  31.30   0.38    3.00    --    0.90 -82.00 -30.00  185
  6  \w     26.00 124.04   0.38   12.00    --  105.10 -57.00-120.00  258
  7  \w     16.00 130.76   0.38   12.00    --  105.10 -82.00  90.00  302
  8  \w     17.00  96.04   0.38   12.00    --  105.10 -77.00  30.00  208
  9  \w     57.00 136.42   0.38   12.00    --  105.10 -82.00-120.00  209
 10  \w    152.00 187.34   0.38   12.00    --  105.10  19.00  90.00   93
 11  \w    160.00 192.68   0.38   12.00    --  105.10  57.00 -30.00   86
 12  \w     59.00 127.02   0.38   12.00    --  105.10 -82.00   0.00  179
 13  \w     41.00  72.92   0.38   12.00    --  105.10 -82.00-180.00   84
 14  \w     79.00 107.12   0.38   12.00    --  105.10 -82.00-180.00   74
 15  \w    119.00 192.72   0.38   12.00    --  105.10  19.00 150.00  194
 16  \w     80.00 139.28   0.38   12.00    --  105.10  19.00  90.00  156
 17  \w     77.00 103.22   0.38   12.00    --  105.10  19.00 150.00   69
 18  \w     27.00  52.08   0.38   12.00    --  105.10 -82.00-120.00   66
 19  \w    101.00 187.64   0.38   12.00    --  105.10  38.00  30.00  228
 20  \w     18.00 132.00   0.38   12.00    --  105.10 -19.00  60.00  300
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1204119000
_diffrn_orient_matrix_UB_12      -0.0327136000
_diffrn_orient_matrix_UB_13      0.0221974000
_diffrn_orient_matrix_UB_21      0.1038664000
_diffrn_orient_matrix_UB_22      -0.0610952000
_diffrn_orient_matrix_UB_23      0.0122930000
_diffrn_orient_matrix_UB_31      0.0630568000
_diffrn_orient_matrix_UB_32      0.0375879000
_diffrn_orient_matrix_UB_33      0.0393808000
_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  0.0970
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            50804
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.131
_diffrn_reflns_theta_min         3.513
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    2.308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       block
_exptl_crystal_F_000             2660
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.520
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.10(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1558
_refine_ls_number_reflns         20099
_refine_ls_number_restraints     2794
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.1093
_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^)+(0.0875P)^2^+114.6736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2766
_refine_ls_wR_factor_ref         0.2828
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                17570
_reflns_number_total             20099
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc04965b2.cif
_cod_data_source_block           S_1
_cod_database_code               1576294
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Cu C H N O'
_shelx_estimated_absorpt_t_max   0.655
_shelx_estimated_absorpt_t_min   0.392
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.90(7)
 0.10(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1C,H1D,H1E} of C1, {H10A,H10B,H10C} of C10, All C(H,H)
  groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, {H79A,H79B,H79C} of C79, {H89A,H89B,H89C} of C89, {H23A,
  H23B,H23C} of C23, {H27A,H27B,H27C} of C27, {H55A,H55B,H55C} of C55, {H96A,
  H96B,H96C} of C96, {H17A,H17B,H17C} of C17, {H82A,H82B,H82C} of C82, {H56A,
  H56B,H56C} of C56
3. Restrained distances
 C5-C21 = C21-C93 = C93-C67 = C67-C68 = C68-C85 = C85-C5
 1.39 with sigma of 0.01
 C15-C107 = C107-C99 = C99-C87 = C87-C11 = C11-C83 = C83-C15
 1.39 with sigma of 0.01
 C22-C42 = C42-C88 = C88-C7 = C7-C60 = C60-C74 = C74-C22
 1.39 with sigma of 0.01
 C38-C28 = C30-C110 = C81-C64 = C20-C12 = C76-C72 = C90-C14 = C8-C4 = C36-C34 =
  C62-C46
 1.45 with sigma of 0.005
 C100-C81 = C81-C65 = C65-N10 = N10-N16 = N16-C100
 1.39 with sigma of 0.01
 N27-C77 = C77-C20 = C20-C45 = C45-N25 = N25-N27
 1.39 with sigma of 0.01
 N8-N21 = N21-C35 = C35-C8 = C8-C104 = C104-N8
 1.39 with sigma of 0.01
 N3-C41 = C41-C34 = C34-C108 = C108-N18 = N18-N3
 1.39 with sigma of 0.01
 N22-C26 = C26-C30 = C30-C66 = C66-N24 = N24-N22
 1.39 with sigma of 0.01
 N20-C39 = C39-C72 = C72-C69 = C69-N5 = N5-N20
 1.39 with sigma of 0.01
 N12-C70 = C70-C38 = C38-C58 = C58-N2 = N2-N12
 1.39 with sigma of 0.01
 N11-C24 = C24-C14 = C14-C84 = C84-N17 = N17-N11
 1.39 with sigma of 0.01
 N23-N26 = N26-C49 = C49-C62 = C62-C98 = C98-N23
 1.39 with sigma of 0.01
 C5-C93 \\sim C21-C67 \\sim C93-C68 \\sim C67-C85 \\sim C68-C5 \\sim C85-C21
 with sigma of 0.02
 C15-C99 \\sim C107-C87 \\sim C99-C11 \\sim C87-C83 \\sim C11-C15 \\sim C83-C107
 with sigma of 0.02
 C22-C88 \\sim C42-C7 \\sim C88-C60 \\sim C7-C74 \\sim C60-C22 \\sim C74-C42
 with sigma of 0.02
 C47-C23 \\sim C37-C17 \\sim C18-C1 \\sim C32-C10 \\sim C96-C78 \\sim C89-C57
\\sim C82-C112 \\sim C6-C56
 \\sim C79-C75
 with sigma of 0.005
 N13-C57 \\sim N9-C78 \\sim N4-C32 \\sim N1-C18 \\sim N19-C47 \\sim N15-C37
\\sim N6-C75 \\sim N14-C6 \\sim N7-
 C112
 with sigma of 0.005
 C50-C112 \\sim C6-C22 \\sim C75-C68 \\sim C37-C15 \\sim C86-C47 \\sim C48-C18
\\sim C40-C32 \\sim C92-C78
 \\sim C57-C29
 with sigma of 0.005
 N13-C64 \\sim N9-C110 \\sim N4-C28 \\sim N1-C12 \\sim N19-C76 \\sim N15-C90
\\sim N6-C4 \\sim N14-C36 ~
 N7-C46
 with sigma of 0.005
 O7-C76 \\sim O6-C90 \\sim O1-C4 \\sim O10-C36 \\sim O8-C46 \\sim O9-C64 \\sim
O3-C110 \\sim O4-C28 \\sim O11-
 C12
 with sigma of 0.005
 C32-C40 \\sim C32-C40A
 with sigma of 0.02
 C97-C102 \\sim C97A-C113
 with sigma of 0.02
 C97-C63 \\sim C97A-C63A
 with sigma of 0.02
 C102-C52 \\sim C113-C52A
 with sigma of 0.02
 C52-C40 \\sim C52A-C40A
 with sigma of 0.02
 C40-C51 \\sim C40A-C51A
 with sigma of 0.02
 C51-C63 \\sim C51A-C63A
 with sigma of 0.02
 C32-C52 \\sim C32-C52A
 with sigma of 0.04
 C32-C51 \\sim C32-C51A
 with sigma of 0.04
 C97-C52 \\sim C97A-C52A
 with sigma of 0.04
 C97-C51 \\sim C97A-C51A
 with sigma of 0.04
 C102-C40 \\sim C113-C40A
 with sigma of 0.04
 C102-C63 \\sim C113-C63A
 with sigma of 0.04
 C52-C51 \\sim C52A-C51A
 with sigma of 0.04
 C40-C63 \\sim C40A-C63A
 with sigma of 0.04
 C40-C32 \\sim C40A-C32
 with sigma of 0.005
 C78-C92 \\sim C78-C92A
 with sigma of 0.02
 C109-C111 \\sim C114-C1A
 with sigma of 0.02
 C109-C13 \\sim C114-C13A
 with sigma of 0.02
 C111-C53 \\sim C1A-C53A
 with sigma of 0.02
 C53-C92 \\sim C53A-C92A
 with sigma of 0.02
 C92-C33 \\sim C92A-C33A
 with sigma of 0.02
 C33-C13 \\sim C33A-C13A
 with sigma of 0.02
 C78-C53 \\sim C78-C53A
 with sigma of 0.04
 C78-C33 \\sim C78-C33A
 with sigma of 0.04
 C109-C53 \\sim C114-C53A
 with sigma of 0.04
 C109-C33 \\sim C114-C33A
 with sigma of 0.04
 C111-C92 \\sim C1A-C92A
 with sigma of 0.04
 C111-C13 \\sim C1A-C13A
 with sigma of 0.04
 C53-C33 \\sim C53A-C33A
 with sigma of 0.04
 C92-C13 \\sim C92A-C13A
 with sigma of 0.04
 C92A-C78 \\sim C92-C78
 with sigma of 0.005
 C6-C22 \\sim C6-C22A
 with sigma of 0.02
 C42-C88 \\sim C42A-C88A
 with sigma of 0.02
 C42-C22 \\sim C42A-C22A
 with sigma of 0.02
 C88-C7 \\sim C88A-C7A
 with sigma of 0.02
 C7-C60 \\sim C7A-C60A
 with sigma of 0.02
 C60-C74 \\sim C60A-C74A
 with sigma of 0.02
 C74-C22 \\sim C74A-C22A
 with sigma of 0.02
 C6-C42 \\sim C6-C42A
 with sigma of 0.04
 C6-C74 \\sim C6-C74A
 with sigma of 0.04
 C42-C7 \\sim C42A-C7A
 with sigma of 0.04
 C42-C74 \\sim C42A-C74A
 with sigma of 0.04
 C88-C60 \\sim C88A-C60A
 with sigma of 0.04
 C88-C22 \\sim C88A-C22A
 with sigma of 0.04
 C7-C74 \\sim C7A-C74A
 with sigma of 0.04
 C60-C22 \\sim C60A-C22A
 with sigma of 0.04
 C6-C22A \\sim C6-C22
 with sigma of 0.005
 C47-C86 \\sim C47-C86A
 with sigma of 0.02
 C101-C105 \\sim C115-C1B
 with sigma of 0.02
 C101-C2 \\sim C115-C2A
 with sigma of 0.02
 C105-C9 \\sim C1B-C9A
 with sigma of 0.02
 C9-C80 \\sim C9A-C80A
 with sigma of 0.02
 C80-C86 \\sim C80A-C86A
 with sigma of 0.02
 C86-C2 \\sim C86A-C2A
 with sigma of 0.02
 C47-C80 \\sim C47-C80A
 with sigma of 0.04
 C47-C2 \\sim C47-C2A
 with sigma of 0.04
 C101-C9 \\sim C115-C9A
 with sigma of 0.04
 C101-C86 \\sim C115-C86A
 with sigma of 0.04
 C105-C80 \\sim C1B-C80A
 with sigma of 0.04
 C105-C2 \\sim C1B-C2A
 with sigma of 0.04
 C9-C86 \\sim C9A-C86A
 with sigma of 0.04
 C80-C2 \\sim C80A-C2A
 with sigma of 0.04
 C86A-C47 \\sim C86-C47
 with sigma of 0.005
 C37-C15 \\sim C37-C15A
 with sigma of 0.02
 C11-C87 \\sim C11A-C87A
 with sigma of 0.02
 C11-C83 \\sim C11A-C83A
 with sigma of 0.02
 C87-C99 \\sim C87A-C99A
 with sigma of 0.02
 C99-C107 \\sim C99A-C116
 with sigma of 0.02
 C107-C15 \\sim C116-C15A
 with sigma of 0.02
 C15-C83 \\sim C15A-C83A
 with sigma of 0.02
 C37-C107 \\sim C37-C116
 with sigma of 0.04
 C37-C83 \\sim C37-C83A
 with sigma of 0.04
 C11-C99 \\sim C11A-C99A
 with sigma of 0.04
 C11-C15 \\sim C11A-C15A
 with sigma of 0.04
 C87-C107 \\sim C87A-C116
 with sigma of 0.04
 C87-C83 \\sim C87A-C83A
 with sigma of 0.04
 C99-C15 \\sim C99A-C15A
 with sigma of 0.04
 C107-C83 \\sim C116-C83A
 with sigma of 0.04
 C37-C15A \\sim C37-C15
 with sigma of 0.005
 C5-C21 \\sim C5A-C21A
 with sigma of 0.02
 C5-C85 \\sim C5A-C85A
 with sigma of 0.02
 C21-C93 \\sim C21A-C93A
 with sigma of 0.02
 C93-C67 \\sim C93A-C67A
 with sigma of 0.02
 C67-C68 \\sim C67A-C68A
 with sigma of 0.02
 C68-C85 \\sim C68A-C85A
 with sigma of 0.02
 C75-C67 \\sim C75-C67A
 with sigma of 0.04
 C75-C85 \\sim C75-C85A
 with sigma of 0.04
 C5-C93 \\sim C5A-C93A
 with sigma of 0.04
 C5-C68 \\sim C5A-C68A
 with sigma of 0.04
 C21-C67 \\sim C21A-C67A
 with sigma of 0.04
 C21-C85 \\sim C21A-C85A
 with sigma of 0.04
 C93-C68 \\sim C93A-C68A
 with sigma of 0.04
 C67-C85 \\sim C67A-C85A
 with sigma of 0.04
 C75-C68 \\sim C75-C68A
 with sigma of 0.005
 C112-C50 \\sim C112-C50A
 with sigma of 0.02
 C95-C73 \\sim C95A-C73A
 with sigma of 0.02
 C95-C31 \\sim C95A-C31A
 with sigma of 0.02
 C73-C19 \\sim C73A-C19A
 with sigma of 0.02
 C19-C50 \\sim C19A-C50A
 with sigma of 0.02
 C50-C61 \\sim C50A-C61A
 with sigma of 0.02
 C61-C31 \\sim C61A-C31A
 with sigma of 0.02
 C112-C19 \\sim C112-C19A
 with sigma of 0.04
 C112-C61 \\sim C112-C61A
 with sigma of 0.04
 C95-C19 \\sim C95A-C19A
 with sigma of 0.04
 C95-C61 \\sim C95A-C61A
 with sigma of 0.04
 C73-C50 \\sim C73A-C50A
 with sigma of 0.04
 C73-C31 \\sim C73A-C31A
 with sigma of 0.04
 C19-C61 \\sim C19A-C61A
 with sigma of 0.04
 C50-C31 \\sim C50A-C31A
 with sigma of 0.04
 C50A-C112 \\sim C50-C112
 with sigma of 0.005
 C100-C65 \\sim C81-N10 \\sim C65-N16 \\sim N10-C100 \\sim N16-C81
 with sigma of 0.02
 N27-C20 \\sim C77-C45 \\sim C20-N25 \\sim C45-N27 \\sim N25-C77
 with sigma of 0.02
 N8-C35 \\sim N21-C8 \\sim C35-C104 \\sim C8-N8 \\sim C104-N21
 with sigma of 0.02
 N3-C34 \\sim C41-C108 \\sim C34-N18 \\sim C108-N3 \\sim N18-C41
 with sigma of 0.02
 N22-C30 \\sim C26-C66 \\sim C30-N24 \\sim C66-N22 \\sim N24-C26
 with sigma of 0.02
 N20-C72 \\sim C39-C69 \\sim C72-N5 \\sim C69-N20 \\sim N5-C39
 with sigma of 0.02
 N12-C38 \\sim C70-C58 \\sim C38-N2 \\sim C58-N12 \\sim N2-C70
 with sigma of 0.02
 N11-C14 \\sim C24-C84 \\sim C14-N17 \\sim C84-N11 \\sim N17-C24
 with sigma of 0.02
 N23-C49 \\sim N26-C62 \\sim C49-C98 \\sim C62-N23 \\sim C98-N26
 with sigma of 0.02
 Cu9-N10 \\sim Cu9-N27 \\sim Cu7-N25 \\sim Cu7-N8 \\sim Cu6-N21 \\sim Cu6-N16
\\sim Cu3-N22 \\sim Cu3-N3 ~
 Cu8-N18 \\sim Cu8-N20 \\sim Cu4-N5 \\sim Cu4-N24 \\sim Cu2-N26 \\sim Cu2-N12
\\sim Cu5-N2 \\sim Cu5-N11 ~
 Cu1-N17 \\sim Cu1-N23
 with sigma of 0.005
4. Restrained planarity
 C5, C21, C93, C67, C68, C85
 with sigma of 0.1
 C15, C107, C99, C87, C11, C83
 with sigma of 0.1
 C22, C42, C88, C7, C60, C74
 with sigma of 0.1
 C100, C81, C65, N10, N16
 with sigma of 0.1
 N27, C77, C20, C45, N25
 with sigma of 0.1
 N8, N21, C35, C8, C104
 with sigma of 0.1
 N3, C41, C34, C108, N18
 with sigma of 0.1
 N22, C26, C30, C66, N24
 with sigma of 0.1
 N20, C39, C72, C69, N5
 with sigma of 0.1
 N12, C70, C38, C58, N2
 with sigma of 0.1
 N11, C24, C14, C84, N17
 with sigma of 0.1
 N23, N26, C49, C62, C98
 with sigma of 0.1
5. Rigid bond restraints
 Cu1, Cu5, N11, C24, C14, C84, N17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C11, C87, C99, C107, C15, C83, C11A, C87A, C99A, C116, C15A, C83A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C101, C105, C9, C80, C86, C2, C115, C1B, C9A, C80A, C86A, C2A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C97, C102, C52, C40, C51, C63, C97A, C113, C52A, C40A, C51A, C63A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C109, C111, C53, C92, C33, C13, C114, C1A, C53A, C92A, C33A, C13A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C95, C73, C19, C50, C61, C31, C95A, C73A, C19A, C50A, C61A, C31A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C42, C88, C7, C60, C74, C22, C42A, C88A, C7A, C60A, C74A, C22A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C5, C21, C93, C67, C68, C85, C68A, C67A, C85A, C5A, C21A, C93A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Uiso/Uaniso restraints and constraints
Cu1 \\sim Cu5 \\sim N11 \\sim C24 \\sim C14 \\sim C84 \\sim N17: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C11 \\sim C87 \\sim C99 \\sim C107 \\sim C15 \\sim C83 \\sim C11A \\sim C87A
\\sim C99A \\sim C116 \\sim C15A \\sim C83A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C101 \\sim C105 \\sim C9 \\sim C80 \\sim C86 \\sim C2 \\sim C115 \\sim C1B
\\sim C9A \\sim C80A \\sim C86A \\sim C2A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C97 \\sim C102 \\sim C52 \\sim C40 \\sim C51 \\sim C63 \\sim C97A \\sim C113
\\sim C52A \\sim C40A \\sim C51A \\sim C63A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C109 \\sim C111 \\sim C53 \\sim C92 \\sim C33 \\sim C13 \\sim C114 \\sim C1A
\\sim C53A \\sim C92A \\sim C33A \\sim C13A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C95 \\sim C73 \\sim C19 \\sim C50 \\sim C61 \\sim C31 \\sim C95A \\sim C73A
\\sim C19A \\sim C50A \\sim C61A \\sim C31A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C42 \\sim C88 \\sim C7 \\sim C60 \\sim C74 \\sim C22 \\sim C42A \\sim C88A
\\sim C7A \\sim C60A \\sim C74A \\sim C22A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C5 \\sim C21 \\sim C93 \\sim C67 \\sim C68 \\sim C85 \\sim C68A \\sim C67A
\\sim C85A \\sim C5A \\sim C21A \\sim C93A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(Cu1) \\sim Ueq, Uanis(Cu5) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(N17) \\sim Ueq:
with sigma of 0.05 and sigma for terminal atoms of 0.08
Uanis(C11) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C107)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C11A) \\sim Ueq,
Uanis(C87A) \\sim Ueq, Uanis(C99A) \\sim Ueq, Uanis(C116) \\sim Ueq,
Uanis(C15A) \\sim Ueq, Uanis(C83A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.08
Uanis(C101) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C80)
\\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C115) \\sim Ueq,
Uanis(C1B) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C80A) \\sim Ueq, Uanis(C86A)
\\sim Ueq, Uanis(C2A) \\sim Ueq: with sigma of 0.05 and sigma for terminal
atoms of 0.08
Uanis(C97) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C97A) \\sim Ueq,
Uanis(C113) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C40A) \\sim Ueq,
Uanis(C51A) \\sim Ueq, Uanis(C63A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.08
Uanis(C109) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C92)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C114) \\sim Ueq,
Uanis(C1A) \\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C92A) \\sim Ueq, Uanis(C33A)
\\sim Ueq, Uanis(C13A) \\sim Ueq: with sigma of 0.05 and sigma for terminal
atoms of 0.08
Uanis(C95) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C95A) \\sim Ueq,
Uanis(C73A) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C50A) \\sim Ueq,
Uanis(C61A) \\sim Ueq, Uanis(C31A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.08
Uanis(C42) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C42A) \\sim Ueq,
Uanis(C88A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C74A)
\\sim Ueq, Uanis(C22A) \\sim Ueq: with sigma of 0.05 and sigma for terminal
atoms of 0.08
Uanis(C5) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C67)
\\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C68A) \\sim Ueq,
Uanis(C67A) \\sim Ueq, Uanis(C85A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C21A)
\\sim Ueq, Uanis(C93A) \\sim Ueq: with sigma of 0.05 and sigma for terminal
atoms of 0.08
7. Others
 Sof(H32A)=Sof(C97A)=Sof(H97A)=Sof(C63A)=Sof(H63A)=Sof(C51A)=Sof(H51A)=
 Sof(C40A)=Sof(C52A)=Sof(H52A)=Sof(C113)=Sof(H113)=1-FVAR(1)
 Sof(H32)=Sof(C97)=Sof(H97)=Sof(C102)=Sof(H102)=Sof(C52)=Sof(H52)=Sof(C40)=
 Sof(C51)=Sof(H51)=Sof(C63)=Sof(H63)=FVAR(1)
 Sof(H78A)=Sof(C1A)=Sof(H1A)=Sof(C53A)=Sof(H53A)=Sof(C92A)=Sof(C33A)=Sof(H33A)=
 Sof(C13A)=Sof(H13A)=Sof(C114)=Sof(H114)=1-FVAR(2)
 Sof(H78)=Sof(C109)=Sof(H109)=Sof(C111)=Sof(H111)=Sof(C53)=Sof(H53)=Sof(C92)=
 Sof(C33)=Sof(H33)=Sof(C13)=Sof(H13)=FVAR(2)
 Sof(H6B)=Sof(C88A)=Sof(H88A)=Sof(C7A)=Sof(H7AA)=Sof(C60A)=Sof(H60A)=Sof(C74A)=
 Sof(H74A)=Sof(C22A)=Sof(C42A)=Sof(H42A)=1-FVAR(3)
 Sof(H6A)=Sof(C42)=Sof(H42)=Sof(C88)=Sof(H88)=Sof(C7)=Sof(H7A)=Sof(C60)=
 Sof(H60)=Sof(C74)=Sof(H74)=Sof(C22)=FVAR(3)
 Sof(H47A)=Sof(C80A)=Sof(H80A)=Sof(C86A)=Sof(C2A)=Sof(H2A)=Sof(C115)=Sof(H115)=
 Sof(C1B)=Sof(H1B)=Sof(C9A)=Sof(H9AA)=1-FVAR(4)
 Sof(H47)=Sof(C101)=Sof(H101)=Sof(C105)=Sof(H105)=Sof(C9)=Sof(H9A)=Sof(C80)=
 Sof(H80)=Sof(C86)=Sof(C2)=Sof(H2)=FVAR(4)
 Sof(H37A)=Sof(C116)=Sof(H116)=Sof(C15A)=Sof(C83A)=Sof(H83A)=Sof(C11A)=
 Sof(H11B)=Sof(C87A)=Sof(H87A)=Sof(C99A)=Sof(H99A)=1-FVAR(5)
 Sof(H37)=Sof(C11)=Sof(H11)=Sof(C87)=Sof(H87)=Sof(C99)=Sof(H99)=Sof(C107)=
 Sof(H107)=Sof(C15)=Sof(C83)=Sof(H83)=FVAR(5)
 Sof(H75A)=Sof(C93A)=Sof(H93A)=Sof(C67A)=Sof(H67A)=Sof(C68A)=Sof(C85A)=
 Sof(H85A)=Sof(C5A)=Sof(H5A)=Sof(C21A)=Sof(H21A)=1-FVAR(6)
 Sof(H75)=Sof(C5)=Sof(H5)=Sof(C21)=Sof(H21)=Sof(C93)=Sof(H93)=Sof(C67)=
 Sof(H67)=Sof(C68)=Sof(C85)=Sof(H85)=FVAR(6)
 Sof(H11A)=Sof(C95A)=Sof(H95A)=Sof(C73A)=Sof(H73A)=Sof(C19A)=Sof(H19A)=
 Sof(C50A)=Sof(C61A)=Sof(H61A)=Sof(C31A)=Sof(H31A)=1-FVAR(7)
 Sof(H112)=Sof(C95)=Sof(H95)=Sof(C73)=Sof(H73)=Sof(C19)=Sof(H19)=Sof(C50)=
 Sof(C61)=Sof(H61)=Sof(C31)=Sof(H31)=FVAR(7)
8.a Ternary CH refined with riding coordinates:
 C6(H6A), C6(H6B), C18(H18), C32(H32), C32(H32A), C78(H78), C78(H78A),
 C112(H112), C112(H11A), C57(H57), C37(H37), C37(H37A), C75(H75), C75(H75A),
 C47(H47), C47(H47A)
8.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C103(H10D,H10E)
8.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), N6(H6), N14(H14), N7(H7), N15(H15), N9(H9), N19(H19B),
 C24(H24), C84(H84), C26(H26), C66(H66), C42(H42), C88(H88), C7(H7A), C60(H60),
 C74(H74), C54(H54), C71(H71), C16(H16), C94(H94), C44(H44), N13(H13B),
 C70(H70), C58(H58), C69(H69), C39(H39), C35(H35), C104(H104), C77(H77),
 C45(H45), C5(H5), C21(H21), C93(H93), C67(H67), C85(H85), C65(H65), C100(H100),
  C41(H41), C108(H108), C11(H11), C87(H87), C99(H99), C107(H107), C83(H83),
 C95(H95), C73(H73), C19(H19), C61(H61), C31(H31), C3(H3), C91(H91), C59(H59),
 C106(H106), C43(H43), C97(H97), C102(H102), C52(H52), C51(H51), C63(H63),
 C49(H49), C98(H98), C101(H101), C105(H105), C9(H9A), C80(H80), C2(H2),
 C109(H109), C111(H111), C53(H53), C33(H33), C13(H13), C97A(H97A), C63A(H63A),
 C51A(H51A), C52A(H52A), C113(H113), C1A(H1A), C53A(H53A), C33A(H33A),
 C13A(H13A), C114(H114), C88A(H88A), C7A(H7AA), C60A(H60A), C74A(H74A),
 C42A(H42A), C80A(H80A), C2A(H2A), C115(H115), C1B(H1B), C9A(H9AA), C116(H116),
 C83A(H83A), C11A(H11B), C87A(H87A), C99A(H99A), C93A(H93A), C67A(H67A),
 C85A(H85A), C5A(H5A), C21A(H21A), C95A(H95A), C73A(H73A), C19A(H19A),
 C61A(H61A), C31A(H31A)
8.d Fitted pentagon refined as free rotating group:
 C24(C14,C84,N17,N11), C26(C30,C66,N24,N22), C70(C38,C58,N2,N12), C69(C72,C39,
 N20,N5), C35(N21,N8,C104,C8), C77(C20,C45,N25,N27), C81(C65,N10,N16,C100),
 C41(N3,N18,C108,C34), C49(N26,N23,C98,C62)
8.e Fitted hexagon refined as free rotating group:
 C42(C88,C7,C60,C74,C22), C54(C71,C16,C48,C94,C44), C5(C21,C93,C67,C68,C85),
 C11(C87,C99,C107,C15,C83), C95(C73,C19,C50,C61,C31), C3(C91,C59,C29,C106,C43),
 C97(C102,C52,C40,C51,C63), C101(C105,C9,C80,C86,C2), C109(C111,C53,C92,C33,
 C13), C97A(C63A,C51A,C40A,C52A,C113), C1A(C53A,C92A,C33A,C13A,C114), C88A(C7A,
 C60A,C74A,C22A,C42A), C80A(C86A,C2A,C115,C1B,C9A), C116(C15A,C83A,C11A,C87A,
 C99A), C93A(C67A,C68A,C85A,C5A,C21A), C95A(C73A,C19A,C50A,C61A,C31A)
8.f Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E), C10(H10A,H10B,H10C), C56(H56A,H56B,H56C), C82(H82A,H82B,
 H82C), C96(H96A,H96B,H96C), C17(H17A,H17B,H17C), C79(H79A,H79B,H79C), C89(H89A,
 H89B,H89C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C55(H55A,H55B,H55C)
8.g Idealised tetrahedral OH refined as rotating group:
 O2(H2B), O5(H5B)
;
_shelx_res_checksum              38432
_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 1.752
_oxdiff_exptl_absorpt_empirical_full_min 0.741