<i>Tert</i>-butylacetylene copper cluster-based metal-organic frameworks exhibit hydrophobic properties.
Liu, Zheng; Fang, Jun-Jie; Wang, Zhi-Yi; Xie, Yun-Peng; Lu, Xing; Chemical communications (Cambridge, England) 61 (2025) 12781–12784; doi:10.1039/d5cc01663k

data_1575139
_publ_section_title
;
 <i>Tert</i>-butylacetylene copper cluster-based metal-organic frameworks
 exhibit hydrophobic properties.
;
_journal_issue                   68
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12781
_journal_page_last               12784
_journal_paper_doi               10.1039/d5cc01663k
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C153 H153 Cu21 O18'
_chemical_formula_sum            'C153 H153 Cu21 O18'
_chemical_formula_weight         3614.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-06-22
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-06-22 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.634(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.820(5)
_cell_length_b                   44.212(7)
_cell_length_c                   38.539(9)
_cell_measurement_reflns_used    5407
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      17.51
_cell_measurement_theta_min      2.76
_cell_volume                     51435(17)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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_temperature      273.15
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2354
_diffrn_reflns_av_unetI/netI     0.5747
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            79733
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.458
_diffrn_reflns_theta_min         2.283
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4698
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0758 before and 0.0516 after correction.
The Ratio of minimum to maximum transmission is 0.6304.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.933
_exptl_crystal_description       block
_exptl_crystal_F_000             14592
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.463
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1717
_refine_ls_number_reflns         44989
_refine_ls_number_restraints     2106
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.4356
_refine_ls_R_factor_gt           0.1414
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3617
_refine_ls_wR_factor_ref         0.4980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9178
_reflns_number_total             44989
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01663k2.cif
_cod_data_source_block           cu14btb_b
_cod_depositor_comments
'Adding full bibliography for 1575136--1575140.cif.'
_cod_database_code               1575139
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.846
_shelx_estimated_absorpt_t_min   0.846
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C1 = C1-C7
 1.54 with sigma of 0.02
 C02A-C014 = C01W-C01C = C01M-C017 = C01Y-C01F = C03G-C033 = C02E-C01I = C03N-
 C02O = C02X-C01O = C02R-C022 = C02Q-C01Z = C02U-C021 = C025-C01U = C028-C01Q =
 C03B-C02P = C01D-C00W = C02H-C02B = C01P-C01K = C02C-C019
 1.54 with sigma of 0.01
 C1M-C1N = C1N-C1O
 1.54 with sigma of 0.02
 C1N-C1P = C1N-C1Q
 1.55 with sigma of 0.02
 C22-C1Q
 1.2 with sigma of 0.01
 C1-C8 = C1-C9
 1.55 with sigma of 0.02
 C10-C11 = C11-C12
 1.54 with sigma of 0.02
 C11-C13 = C11-C14
 1.55 with sigma of 0.02
 C3-C4 = C4-C5
 1.54 with sigma of 0.02
 C4-C6 = C4-C15
 1.55 with sigma of 0.02
 C16-C17 = C17-C19
 1.54 with sigma of 0.02
 C17-C1A = C17-C1B
 1.55 with sigma of 0.02
 C1C-C1D = C1D-C1E
 1.54 with sigma of 0.02
 C1D-C1F = C1D-C1G
 1.55 with sigma of 0.02
 C1H-C1I = C1I-C1J
 1.54 with sigma of 0.02
 C1I-C1K = C1I-C1L
 1.55 with sigma of 0.02
 C1R-C1S = C1S-C1T
 1.54 with sigma of 0.02
 C1S-C1U = C1S-C1V
 1.55 with sigma of 0.02
 C1W-C1X = C1X-C1Y
 1.54 with sigma of 0.02
 C1X-C1Z = C1X-C24
 1.55 with sigma of 0.02
 C25-C26 = C26-C28
 1.54 with sigma of 0.02
 C26-C29 = C26-C2A
 1.55 with sigma of 0.02
 C02U-C021
 1.54 with sigma of 0.02
 C02T-C019
 2.5 with sigma of 0.1
 C02A-C015
 2.5 with sigma of 0.1
 C02A-C01H
 2.5 with sigma of 0.1
 C03F-C019
 2.5 with sigma of 0.1
 C1N-C22
 2.8 with sigma of 0.01
 C1M-C1O
 2.56 with sigma of 0.04
 C2-C7
 2.56 with sigma of 0.04
 C2-C8 = C2-C9
 2.52 with sigma of 0.04
 C1M-C1P = C1M-C1Q
 2.52 with sigma of 0.04
 C10-C12
 2.56 with sigma of 0.04
 C10-C13 = C10-C14
 2.52 with sigma of 0.04
 C3-C5
 2.56 with sigma of 0.04
 C3-C6 = C3-C15
 2.52 with sigma of 0.04
 C16-C19
 2.56 with sigma of 0.04
 C16-C1A = C16-C1B
 2.52 with sigma of 0.04
 C1C-C1E
 2.56 with sigma of 0.04
 C1C-C1F = C1C-C1G
 2.52 with sigma of 0.04
 C1H-C1J
 2.56 with sigma of 0.04
 C1H-C1K = C1H-C1L
 2.52 with sigma of 0.04
 C1R-C1T
 2.56 with sigma of 0.04
 C1R-C1U = C1R-C1V
 2.52 with sigma of 0.04
 C1W-C1Y
 2.56 with sigma of 0.04
 C1W-C1Z = C1W-C24
 2.52 with sigma of 0.04
 C25-C28
 2.56 with sigma of 0.04
 C25-C29 = C25-C2A
 2.52 with sigma of 0.04
 C02S-C02E
 2.5 with sigma of 0.1
 C030-C02E
 2.5 with sigma of 0.1
 C025-C02I
 2.5 with sigma of 0.1
 C02F-C025
 2.5 with sigma of 0.1
 C01V-C02O
 2.5 with sigma of 0.1
 C04B-C02O
 2.5 with sigma of 0.1
 C04H-C021
 2.5 with sigma of 0.1
 C021-C04N
 2.5 with sigma of 0.1
 C02B-C02Z
 2.5 with sigma of 0.1
 C02B-C03M
 2.5 with sigma of 0.1
 C031-C01K
 2.5 with sigma of 0.1
 C036-C01K
 2.5 with sigma of 0.1
 C02E-C02S
 2.5 with sigma of 0.1
 C02E-C030
 2.5 with sigma of 0.1
 C03J-C03G
 2.5 with sigma of 0.1
 C02D-C03G
 2.5 with sigma of 0.1
 C1N-C1O \\sim C1N-C1P \\sim C1N-C1Q \\sim C1N-C1M
 with sigma of 0.02
 C1O-C1P \\sim C1O-C1Q \\sim C1P-C1Q
 with sigma of 0.04
 C1M-C1O \\sim C1M-C1P \\sim C1M-C1Q
 with sigma of 0.04
 C1-C7 \\sim C1-C8 \\sim C1-C9 \\sim C1-C2
 with sigma of 0.02
 C7-C8 \\sim C7-C9 \\sim C8-C9
 with sigma of 0.04
 C2-C7 \\sim C2-C8 \\sim C2-C9
 with sigma of 0.04
 C11-C12 \\sim C11-C13 \\sim C11-C14 \\sim C11-C10
 with sigma of 0.02
 C12-C13 \\sim C12-C14 \\sim C13-C14
 with sigma of 0.04
 C10-C12 \\sim C10-C13 \\sim C10-C14
 with sigma of 0.04
 C4-C5 \\sim C4-C6 \\sim C4-C15 \\sim C4-C3
 with sigma of 0.02
 C5-C6 \\sim C5-C15 \\sim C6-C15
 with sigma of 0.04
 C3-C5 \\sim C3-C6 \\sim C3-C15
 with sigma of 0.04
 C17-C19 \\sim C17-C1A \\sim C17-C1B \\sim C17-C16
 with sigma of 0.02
 C19-C1A \\sim C19-C1B \\sim C1A-C1B
 with sigma of 0.04
 C16-C19 \\sim C16-C1A \\sim C16-C1B
 with sigma of 0.04
 C1D-C1E \\sim C1D-C1F \\sim C1D-C1G \\sim C1D-C1C
 with sigma of 0.02
 C1E-C1F \\sim C1E-C1G \\sim C1F-C1G
 with sigma of 0.04
 C1C-C1E \\sim C1C-C1F \\sim C1C-C1G
 with sigma of 0.04
 C1I-C1J \\sim C1I-C1K \\sim C1I-C1L \\sim C1I-C1H
 with sigma of 0.02
 C1J-C1K \\sim C1J-C1L \\sim C1K-C1L
 with sigma of 0.04
 C1H-C1J \\sim C1H-C1K \\sim C1H-C1L
 with sigma of 0.04
 C1S-C1T \\sim C1S-C1U \\sim C1S-C1V \\sim C1S-C1R
 with sigma of 0.02
 C1T-C1U \\sim C1T-C1V \\sim C1U-C1V
 with sigma of 0.04
 C1R-C1T \\sim C1R-C1U \\sim C1R-C1V
 with sigma of 0.04
 C1X-C1Y \\sim C1X-C1Z \\sim C1X-C24 \\sim C1X-C1W
 with sigma of 0.02
 C1Y-C1Z \\sim C1Y-C24 \\sim C1Z-C24
 with sigma of 0.04
 C1W-C1Y \\sim C1W-C1Z \\sim C1W-C24
 with sigma of 0.04
 C26-C28 \\sim C26-C29 \\sim C26-C2A \\sim C26-C25
 with sigma of 0.02
 C28-C29 \\sim C28-C2A \\sim C29-C2A
 with sigma of 0.04
 C25-C28 \\sim C25-C29 \\sim C25-C2A
 with sigma of 0.04
3. Restrained planarity
 C033, C03G, C01F, C01Y, C01W, C017, C01C, C014, C02A, C01M, C01I, C02E, C01E,
 C01X, C018
 with sigma of 0.1
 C02O, C03N, C022, C02R, C03T, C01O, C039, C01Z, C026, C02Q, C02U, C021, C02X,
 C01U, C025
 with sigma of 0.1
 C01D, C00W, C023, C01L, C02P, C01Q, C01S, C03B, C02C, C01P, C019, C01K, C02H,
 C02B
 with sigma of 0.1
4. Rigid bond restraints
 Cu4, Cu0I, Cu0J, Cu5, Cu0H, Cu2, Cu09, Cu0E, Cu0G, Cu06, Cu0B, Cu3, Cu1, Cu6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C00W, C014, C015, C017, C018, C019, C01A, C01B, C01C, C01D, C01E, C01F, C01H,
 C01I, C01J, C01K, C01L, C01M, C01N, C01O, C01P, C01Q, C01R, C01S, C01U, C01V,
 C01W, C01X, C01Y, C01Z, C020, C021, C022, C023, C024, C025, C026, C028, C02A,
 C02B, C02C, C02D, C02E, C02F, C02G, C02H, C02I, C02K, C02M, C02O, C02P, C02Q,
 C02R, C02S, C02T, C02U, C02W, C02X, C02Z, C030, C031, C032, C033, C036, C037,
 C038, C039, C03B, C03E, C03F, C03G, C03H, C03I, C03J, C03M, C03N, C03Q, C03R,
 C03T, C03U, C03W, C043, C044, C048, C049, C04B, C04D, C04H, C04J, C04L, C04N,
 C04P, C04Z, C050, C41, C2, C1, C7, C8, C9, C10, C11, C12, C13, C14, C18, C3,
 C4, C5, C6, C15, C27, C16, C17, C19, C1A, C1B, C20, C1C, C1D, C1E, C1F, C1G,
 C1H, C1I, C1J, C1K, C1L, C21, C1R, C1S, C1T, C1U, C1V, C23, C1W, C1X, C1Y, C1Z,
  C24, C25, C26, C28, C29, C2A, C31, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C22, C1Q, C1N, C1M, C1O, C1P
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00R, O00T
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00S, O00O
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cu0L, Cu0K, Cu0D, Cu01, Cu04, Cu07, Cu0A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1Y, C30, C1X, C1Z, C24, C1W
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C1M \\sim C1N \\sim C1O \\sim C1P \\sim C1Q: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(Cu4) \\sim Ueq, Uanis(Cu0I) \\sim Ueq, Uanis(Cu0J) \\sim Ueq, Uanis(Cu5)
\\sim Ueq, Uanis(Cu0H) \\sim Ueq, Uanis(Cu2) \\sim Ueq, Uanis(Cu09) \\sim Ueq,
Uanis(Cu0E) \\sim Ueq, Uanis(Cu0G) \\sim Ueq, Uanis(Cu06) \\sim Ueq,
Uanis(Cu0B) \\sim Ueq, Uanis(Cu3) \\sim Ueq, Uanis(Cu1) \\sim Ueq, Uanis(Cu6)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00W) \\sim Ueq, Uanis(C014) \\sim Ueq, Uanis(C015) \\sim Ueq,
Uanis(C017) \\sim Ueq, Uanis(C018) \\sim Ueq, Uanis(C019) \\sim Ueq,
Uanis(C01A) \\sim Ueq, Uanis(C01B) \\sim Ueq, Uanis(C01C) \\sim Ueq,
Uanis(C01D) \\sim Ueq, Uanis(C01E) \\sim Ueq, Uanis(C01F) \\sim Ueq,
Uanis(C01H) \\sim Ueq, Uanis(C01I) \\sim Ueq, Uanis(C01J) \\sim Ueq,
Uanis(C01K) \\sim Ueq, Uanis(C01L) \\sim Ueq, Uanis(C01M) \\sim Ueq,
Uanis(C01N) \\sim Ueq, Uanis(C01O) \\sim Ueq, Uanis(C01P) \\sim Ueq,
Uanis(C01Q) \\sim Ueq, Uanis(C01R) \\sim Ueq, Uanis(C01S) \\sim Ueq,
Uanis(C01U) \\sim Ueq, Uanis(C01V) \\sim Ueq, Uanis(C01W) \\sim Ueq,
Uanis(C01X) \\sim Ueq, Uanis(C01Y) \\sim Ueq, Uanis(C01Z) \\sim Ueq,
Uanis(C020) \\sim Ueq, Uanis(C021) \\sim Ueq, Uanis(C022) \\sim Ueq,
Uanis(C023) \\sim Ueq, Uanis(C024) \\sim Ueq, Uanis(C025) \\sim Ueq,
Uanis(C026) \\sim Ueq, Uanis(C028) \\sim Ueq, Uanis(C02A) \\sim Ueq,
Uanis(C02B) \\sim Ueq, Uanis(C02C) \\sim Ueq, Uanis(C02D) \\sim Ueq,
Uanis(C02E) \\sim Ueq, Uanis(C02F) \\sim Ueq, Uanis(C02G) \\sim Ueq,
Uanis(C02H) \\sim Ueq, Uanis(C02I) \\sim Ueq, Uanis(C02K) \\sim Ueq,
Uanis(C02M) \\sim Ueq, Uanis(C02O) \\sim Ueq, Uanis(C02P) \\sim Ueq,
Uanis(C02Q) \\sim Ueq, Uanis(C02R) \\sim Ueq, Uanis(C02S) \\sim Ueq,
Uanis(C02T) \\sim Ueq, Uanis(C02U) \\sim Ueq, Uanis(C02W) \\sim Ueq,
Uanis(C02X) \\sim Ueq, Uanis(C02Z) \\sim Ueq, Uanis(C030) \\sim Ueq,
Uanis(C031) \\sim Ueq, Uanis(C032) \\sim Ueq, Uanis(C033) \\sim Ueq,
Uanis(C036) \\sim Ueq, Uanis(C037) \\sim Ueq, Uanis(C038) \\sim Ueq,
Uanis(C039) \\sim Ueq, Uanis(C03B) \\sim Ueq, Uanis(C03E) \\sim Ueq,
Uanis(C03F) \\sim Ueq, Uanis(C03G) \\sim Ueq, Uanis(C03H) \\sim Ueq,
Uanis(C03I) \\sim Ueq, Uanis(C03J) \\sim Ueq, Uanis(C03M) \\sim Ueq,
Uanis(C03N) \\sim Ueq, Uanis(C03Q) \\sim Ueq, Uanis(C03R) \\sim Ueq,
Uanis(C03T) \\sim Ueq, Uanis(C03U) \\sim Ueq, Uanis(C03W) \\sim Ueq,
Uanis(C043) \\sim Ueq, Uanis(C044) \\sim Ueq, Uanis(C048) \\sim Ueq,
Uanis(C049) \\sim Ueq, Uanis(C04B) \\sim Ueq, Uanis(C04D) \\sim Ueq,
Uanis(C04H) \\sim Ueq, Uanis(C04J) \\sim Ueq, Uanis(C04L) \\sim Ueq,
Uanis(C04N) \\sim Ueq, Uanis(C04P) \\sim Ueq, Uanis(C04Z) \\sim Ueq,
Uanis(C050) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C15) \\sim
Ueq, Uanis(C27) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq,
Uanis(C1F) \\sim Ueq, Uanis(C1G) \\sim Ueq, Uanis(C1H) \\sim Ueq, Uanis(C1I)
\\sim Ueq, Uanis(C1J) \\sim Ueq, Uanis(C1K) \\sim Ueq, Uanis(C1L) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C1R) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(C1T)
\\sim Ueq, Uanis(C1U) \\sim Ueq, Uanis(C1V) \\sim Ueq, Uanis(C23) \\sim Ueq,
Uanis(C1W) \\sim Ueq, Uanis(C1X) \\sim Ueq, Uanis(C1Y) \\sim Ueq, Uanis(C1Z)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C1M) \\sim Ueq, Uanis(C1N) \\sim Ueq, Uanis(C1O) \\sim Ueq, Uanis(C1P)
\\sim Ueq, Uanis(C1Q) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C1U) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O00R) \\sim Ueq, Uanis(O00T) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O00S) \\sim Ueq, Uanis(O00O) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cu04) \\sim Ueq, Uanis(Cu01) \\sim Ueq, Uanis(Cu07) \\sim Ueq,
Uanis(Cu0A) \\sim Ueq, Uanis(Cu0D) \\sim Ueq, Uanis(Cu0L) \\sim Ueq,
Uanis(Cu0K) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(C1Y) \\sim Ueq, Uanis(C1X) \\sim Ueq, Uanis(C1Z)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C1W) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 C1M, C1N, C1O, C1P, C1Q
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C1, C7, C8, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, C11, C12, C13, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C4, C5, C6, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, C17, C19, C1A, C1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1C, C1D, C1E, C1F, C1G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1H, C1I, C1J, C1K, C1L
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1R, C1S, C1T, C1U, C1V
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1W, C1X, C1Y, C1Z, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C26, C28, C29, C2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7.a Me refined with riding coordinates:
 C02M(H02A,H02B,H02C), C02W(H02E,H02H,H02J), C032(H03A,H03B,H03C), C03E(H03D,
 H03E,H03F), C03H(H03H,H03I,H03J), C050(H05A,H05B,H05C), C2(H2A,H2B,H2C),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C15(H15A,H15B,H15C),
 C19(H19A,H19B,H19C), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1E(H1EA,H1EB,
 H1EC), C1F(H1FA,H1FB,H1FC), C1G(H1GA,H1GB,H1GC), C1H(H1HA,H1HB,H1HC), C1J(H1JA,
 H1JB,H1JC), C1L(H1LA,H1LB,H1LC), C1R(H1RA,H1RB,H1RC), C1T(H1TA,H1TB,H1TC),
 C1V(H1VA,H1VB,H1VC), C1W(H1WA,H1WB,H1WC), C1Z(H1ZA,H1ZB,H1ZC), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C2A(H2AA,H2AB,H2AC), C1M(H1MA,
 H1MB,H1MC), C1O(H1OA,H1OB,H1OC), C1P(H1PA,H1PB,H1PC)
7.b Aromatic/amide H refined with riding coordinates:
 C015(H015), C018(H018), C01A(H01A), C01B(H01B), C01E(H01E), C01H(H01H),
 C01L(H01L), C01N(H01N), C01S(H01S), C01V(H01V), C01X(H01X), C020(H020),
 C023(H023), C024(H024), C026(H026), C02D(H02D), C02F(H02F), C02G(H02G),
 C02I(H02I), C02K(H02K), C02S(H02S), C02T(H02T), C04N(H04N), C04J(H04J),
 C04P(H04P), C04H(H04H), C02Z(H02Z), C030(H030), C031(H031), C036(H036),
 C037(H037), C039(H039), C03F(H03G), C03I(H03K), C03J(H03L), C03M(H03M),
 C03R(H03R), C03T(H03T), C03U(H03U), C03W(H03W), C043(H043), C044(H044),
 C048(H048), C049(H049), C04B(H04B)
7.c Fitted hexagon refined as free rotating group:
 C02U(C04N,C04J,C02Q,C04P,C04H)
;
_shelx_res_checksum              31861
_shelx_hkl_checksum              67580
_olex2_submission_special_instructions 'No special instructions were received'