#------------------------------------------------------------------------------
#$Date: 2024-12-06 16:27:38 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/26/1572696.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1572696
loop_
_publ_author_name
'Chang Liao, Nien-Chi'
'Basha, R. Sidick'
'Shih, Bo-Hao'
'Liu, Chia-Chun'
'Wang, Miao-Han'
'Lin, Po-Heng'
'Lee, Chin-Fa'
_publ_section_title
;
 Copper cluster complex-catalyzed C--S bond formation
;
_journal_issue                   22
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              6609
_journal_page_last               6620
_journal_paper_doi               10.1039/D4CY00968A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C60 H48 Cu4 N8 O12, 2(C2 H5 O)'
_chemical_formula_sum            'C64 H58 Cu4 N8 O14'
_chemical_formula_weight         1417.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-12-02
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_audit_update_record
;
2022-12-04 deposited with the CCDC.	2024-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.139(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.8301(13)
_cell_length_b                   11.1779(6)
_cell_length_c                   25.5838(10)
_cell_measurement_reflns_used    64813
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.3915
_cell_measurement_theta_min      3.1005
_cell_volume                     6319.0(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 16.0690
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54894
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.068
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.32
_platon_squeeze_details          )
_refine_diff_density_max         2.615
_refine_diff_density_min         -1.784
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0595P)²+55.8906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1253
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4986
_reflns_number_total             5543
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cy00968a2.cif
_cod_data_source_block           cwcu02
_cod_depositor_comments
'Adding full bibliography for 1572694--1572696.cif.'
_cod_database_code               1572696
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.663
_shelx_estimated_absorpt_t_min   0.565
_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.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C18(H18), C19(H19), C20(H20), C23(H23), C28(H28), C29(H29),
  C30(H30)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C42(H42A,H42B,H42C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.18429(2) 0.07444(4) 0.07197(2) 0.01415(14) Uani 1 1 d . . . . .
Cu2 Cu -0.20172(2) 0.26324(4) -0.03241(2) 0.01396(14) Uani 1 1 d . . . . .
O1 O -0.22180(12) 0.3033(2) -0.11303(11) 0.0197(5) Uani 1 1 d . . . . .
O2 O -0.10030(11) 0.0410(2) 0.09291(11) 0.0196(5) Uani 1 1 d . . . . .
O3 O -0.11954(11) 0.1569(2) -0.02485(11) 0.0198(5) Uani 1 1 d . . . . .
O4 O -0.15067(12) 0.1736(2) 0.15891(11) 0.0218(6) Uani 1 1 d . . . . .
O5 O -0.22921(11) 0.0925(2) -0.04775(11) 0.0155(5) Uani 1 1 d . . . . .
O6 O -0.18353(11) 0.2446(2) 0.05036(11) 0.0162(5) Uani 1 1 d . . . . .
N1 N -0.18410(15) 0.4316(3) -0.02199(13) 0.0189(6) Uani 1 1 d . . . . .
N2 N -0.19182(17) 0.4911(3) -0.07298(14) 0.0260(7) Uani 1 1 d . . . . .
N3 N -0.18561(13) -0.0955(3) 0.08200(13) 0.0160(6) Uani 1 1 d . . . . .
N4 N -0.13046(14) -0.1530(3) 0.09757(14) 0.0209(7) Uani 1 1 d . . . . .
C1 C -0.21980(19) 0.4622(4) -0.17450(18) 0.0263(9) Uani 1 1 d . . . . .
C2 C -0.2488(2) 0.3948(5) -0.22457(19) 0.0364(11) Uani 1 1 d . . . . .
H2 H -0.263192 0.317140 -0.222418 0.044 Uiso 1 1 calc R . . . .
C3 C -0.1955(3) 0.5735(4) -0.1785(2) 0.0435(12) Uani 1 1 d . . . . .
H3 H -0.173345 0.619380 -0.143978 0.052 Uiso 1 1 calc R . . . .
C4 C -0.2570(2) 0.4398(6) -0.2786(2) 0.0475(14) Uani 1 1 d . . . . .
H4 H -0.278098 0.393159 -0.313035 0.057 Uiso 1 1 calc R . . . .
C5 C -0.2035(3) 0.6167(5) -0.2324(2) 0.0535(14) Uani 1 1 d . . . . .
H5 H -0.187294 0.692227 -0.234857 0.064 Uiso 1 1 calc R . . . .
C6 C -0.2356(3) 0.5490(5) -0.2827(2) 0.0482(13) Uani 1 1 d . . . . .
H6 H -0.242370 0.579097 -0.319907 0.058 Uiso 1 1 calc R . . . .
C8 C -0.02726(16) -0.1152(3) 0.11882(15) 0.0195(8) Uani 1 1 d . . . . .
C9 C 0.02001(18) -0.0331(4) 0.13771(17) 0.0255(8) Uani 1 1 d . . . . .
H9 H 0.012401 0.049227 0.140870 0.031 Uiso 1 1 calc R . . . .
C10 C 0.08998(19) -0.1912(4) 0.14760(18) 0.0319(10) Uani 1 1 d . . . . .
H10 H 0.129783 -0.216830 0.156787 0.038 Uiso 1 1 calc R . . . .
C11 C 0.07828(19) -0.0713(4) 0.15196(18) 0.0303(10) Uani 1 1 d . . . . .
H11 H 0.110381 -0.014839 0.164781 0.036 Uiso 1 1 calc R . . . .
C12 C 0.0433(2) -0.2728(4) 0.12984(19) 0.0312(10) Uani 1 1 d . . . . .
H12 H 0.051453 -0.355241 0.127732 0.037 Uiso 1 1 calc R . . . .
C13 C -0.01510(19) -0.2364(4) 0.11504(19) 0.0279(9) Uani 1 1 d . . . . .
H13 H -0.046929 -0.293406 0.102333 0.033 Uiso 1 1 calc R . . . .
C14 C -0.08967(17) -0.0721(3) 0.10193(15) 0.0187(8) Uani 1 1 d . . . . .
C15 C -0.23085(17) -0.1604(3) 0.07632(15) 0.0174(7) Uani 1 1 d . . . . .
H15 H -0.224544 -0.244227 0.082024 0.021 Uiso 1 1 calc R . . . .
C16 C -0.29050(16) -0.1150(3) 0.06192(15) 0.0152(7) Uani 1 1 d . . . . .
C17 C -0.19247(16) 0.0061(3) -0.05006(14) 0.0141(7) Uani 1 1 d . . . . .
C18 C -0.40781(17) -0.0461(3) 0.03745(17) 0.0214(8) Uani 1 1 d . . . . .
H18 H -0.447605 -0.022367 0.029292 0.026 Uiso 1 1 calc R . . . .
C19 C -0.39064(17) -0.1657(3) 0.04956(17) 0.0232(8) Uani 1 1 d . . . . .
H19 H -0.418588 -0.223425 0.049878 0.028 Uiso 1 1 calc R . . . .
C20 C -0.33290(17) -0.1999(3) 0.06108(16) 0.0195(8) Uani 1 1 d . . . . .
H20 H -0.321549 -0.281648 0.068555 0.023 Uiso 1 1 calc R . . . .
C21 C -0.13280(16) 0.0376(3) -0.03728(15) 0.0169(7) Uani 1 1 d . . . . .
C22 C -0.05712(17) 0.1896(4) 0.00702(18) 0.0251(8) Uani 1 1 d . . . . .
H22A H -0.053983 0.273611 0.018971 0.038 Uiso 1 1 calc GR . . . .
H22B H -0.037221 0.178510 -0.018069 0.038 Uiso 1 1 calc GR . . . .
H22C H -0.037391 0.138934 0.041971 0.038 Uiso 1 1 calc GR . . . .
C23 C -0.16529(17) 0.4949(3) 0.02520(16) 0.0209(8) Uani 1 1 d . . . . .
H23 H -0.159998 0.578288 0.022014 0.025 Uiso 1 1 calc R . . . .
C24 C -0.15165(17) 0.4483(3) 0.08258(16) 0.0190(8) Uani 1 1 d . . . . .
C25 C -0.14099(17) 0.2922(3) 0.15208(16) 0.0192(7) Uani 1 1 d . . . . .
C26 C -0.1171(2) 0.1213(4) 0.21559(19) 0.0402(12) Uani 1 1 d . . . . .
H26A H -0.122321 0.034222 0.212665 0.060 Uiso 1 1 calc GR . . . .
H26B H -0.131746 0.152946 0.242491 0.060 Uiso 1 1 calc GR . . . .
H26C H -0.074091 0.140731 0.230536 0.060 Uiso 1 1 calc GR . . . .
C27 C -0.15870(15) 0.3275(3) 0.09332(15) 0.0160(7) Uani 1 1 d . . . . .
C28 C -0.12852(18) 0.5302(3) 0.12967(17) 0.0244(8) Uani 1 1 d . . . . .
H28 H -0.124371 0.612034 0.122211 0.029 Uiso 1 1 calc R . . . .
C29 C -0.11772(19) 0.3731(4) 0.19748(17) 0.0275(9) Uani 1 1 d . . . . .
H29 H -0.105586 0.347099 0.236621 0.033 Uiso 1 1 calc R . . . .
C30 C -0.1119(2) 0.4932(4) 0.18628(18) 0.0305(10) Uani 1 1 d . . . . .
H30 H -0.096422 0.549316 0.217611 0.037 Uiso 1 1 calc R . . . .
C35 C -0.21117(17) 0.4143(3) -0.11700(17) 0.0208(8) Uani 1 1 d . . . . .
O7 O 0.0968(4) 0.2933(8) 0.2743(4) 0.138(3) Uani 1 1 d . . . . .
C41 C 0.0381(3) 0.3071(8) 0.2305(4) 0.088(3) Uani 1 1 d . . . . .
H41A H 0.017692 0.368594 0.243008 0.105 Uiso 1 1 calc R . . . .
H41B H 0.016142 0.230781 0.225779 0.105 Uiso 1 1 calc R . . . .
C42 C 0.0330(4) 0.3461(11) 0.1665(6) 0.212(9) Uani 1 1 d . . . . .
H42A H -0.009692 0.348926 0.137341 0.319 Uiso 1 1 calc GR . . . .
H42B H 0.054387 0.287486 0.154341 0.319 Uiso 1 1 calc GR . . . .
H42C H 0.051260 0.425242 0.169781 0.319 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O4 87.43(10) . . ?
O2 Cu1 O5 174.45(10) . 2_455 ?
O2 Cu1 O6 96.68(10) . . ?
O5 Cu1 O4 96.87(10) 2_455 . ?
O5 Cu1 O6 87.78(10) 2_455 . ?
O6 Cu1 O4 76.09(9) . . ?
N3 Cu1 O2 81.60(11) . . ?
N3 Cu1 O4 111.86(11) . . ?
N3 Cu1 O5 93.52(11) . 2_455 ?
N3 Cu1 O6 171.68(11) . . ?
O1 Cu2 O3 89.80(10) . . ?
O1 Cu2 O5 96.44(10) . . ?
O1 Cu2 O6 172.54(10) . . ?
O5 Cu2 O3 74.54(9) . . ?
O6 Cu2 O3 95.51(10) . . ?
O6 Cu2 O5 90.04(10) . . ?
N1 Cu2 O1 81.57(12) . . ?
N1 Cu2 O3 110.99(12) . . ?
N1 Cu2 O5 174.03(12) . . ?
N1 Cu2 O6 91.62(11) . . ?
C35 O1 Cu2 110.2(2) . . ?
C14 O2 Cu1 110.2(2) . . ?
C21 O3 Cu2 111.9(2) . . ?
C21 O3 C22 117.5(3) . . ?
C22 O3 Cu2 127.4(2) . . ?
C25 O4 Cu1 110.7(2) . . ?
C25 O4 C26 118.0(3) . . ?
C26 O4 Cu1 125.3(3) . . ?
Cu1 O5 Cu2 112.78(11) 2_455 . ?
C17 O5 Cu1 125.4(2) . 2_455 ?
C17 O5 Cu2 120.9(2) . . ?
Cu2 O6 Cu1 112.04(12) . . ?
C27 O6 Cu1 119.3(2) . . ?
C27 O6 Cu2 126.8(2) . . ?
N2 N1 Cu2 114.2(2) . . ?
C23 N1 Cu2 129.0(3) . . ?
C23 N1 N2 116.8(3) . . ?
C35 N2 N1 109.2(3) . . ?
N4 N3 Cu1 114.8(2) . . ?
C15 N3 Cu1 127.5(3) . . ?
C15 N3 N4 117.7(3) . . ?
C14 N4 N3 108.8(3) . . ?
C2 C1 C3 118.5(4) . . ?
C2 C1 C35 120.3(4) . . ?
C3 C1 C35 121.2(4) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C4 120.3(5) . . ?
C4 C2 H2 119.9 . . ?
C1 C3 H3 119.7 . . ?
C5 C3 C1 120.6(5) . . ?
C5 C3 H3 119.7 . . ?
C2 C4 H4 119.4 . . ?
C6 C4 C2 121.1(5) . . ?
C6 C4 H4 119.4 . . ?
C3 C5 H5 120.2 . . ?
C3 C5 C6 119.5(5) . . ?
C6 C5 H5 120.2 . . ?
C4 C6 C5 119.9(4) . . ?
C4 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C9 C8 C13 119.2(4) . . ?
C9 C8 C14 119.3(3) . . ?
C13 C8 C14 121.5(3) . . ?
C8 C9 H9 120.0 . . ?
C11 C9 C8 120.1(4) . . ?
C11 C9 H9 120.0 . . ?
C11 C10 H10 120.3 . . ?
C12 C10 H10 120.3 . . ?
C12 C10 C11 119.4(4) . . ?
C9 C11 H11 119.7 . . ?
C10 C11 C9 120.5(4) . . ?
C10 C11 H11 119.7 . . ?
C10 C12 H12 119.5 . . ?
C10 C12 C13 120.9(4) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.9(4) . . ?
C12 C13 H13 120.1 . . ?
O2 C14 N4 124.6(3) . . ?
O2 C14 C8 118.1(3) . . ?
N4 C14 C8 117.3(3) . . ?
N3 C15 H15 117.6 . . ?
N3 C15 C16 124.8(3) . . ?
C16 C15 H15 117.6 . . ?
C17 C16 C15 124.3(3) 2_455 . ?
C17 C16 C20 119.6(3) 2_455 . ?
C20 C16 C15 116.0(3) . . ?
O5 C17 C16 123.7(3) . 2_455 ?
O5 C17 C21 118.2(3) . . ?
C21 C17 C16 118.1(3) . 2_455 ?
C19 C18 H18 119.9 . . ?
C21 C18 H18 119.9 2_455 . ?
C21 C18 C19 120.2(3) 2_455 . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.2 . . ?
C16 C20 H20 119.6 . . ?
C19 C20 C16 120.9(3) . . ?
C19 C20 H20 119.6 . . ?
O3 C21 C17 114.3(3) . . ?
O3 C21 C18 124.1(3) . 2_455 ?
C18 C21 C17 121.5(3) 2_455 . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23 117.6 . . ?
N1 C23 C24 124.8(3) . . ?
C24 C23 H23 117.6 . . ?
C27 C24 C23 123.6(3) . . ?
C27 C24 C28 119.7(3) . . ?
C28 C24 C23 116.7(3) . . ?
O4 C25 C27 114.6(3) . . ?
O4 C25 C29 123.9(3) . . ?
C29 C25 C27 121.4(3) . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C27 C24 123.4(3) . . ?
O6 C27 C25 118.5(3) . . ?
C24 C27 C25 118.0(3) . . ?
C24 C28 H28 119.5 . . ?
C30 C28 C24 121.0(4) . . ?
C30 C28 H28 119.5 . . ?
C25 C29 H29 119.9 . . ?
C25 C29 C30 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C30 C29 119.7(4) . . ?
C28 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
O1 C35 N2 124.7(3) . . ?
O1 C35 C1 119.0(3) . . ?
N2 C35 C1 116.3(3) . . ?
O7 C41 H41A 108.7 . . ?
O7 C41 H41B 108.7 . . ?
O7 C41 C42 114.3(7) . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.938(3) . ?
Cu1 O4 2.275(3) . ?
Cu1 O5 1.956(2) 2_455 ?
Cu1 O6 1.984(2) . ?
Cu1 N3 1.920(3) . ?
Cu2 O1 1.940(3) . ?
Cu2 O3 2.292(2) . ?
Cu2 O5 2.004(2) . ?
Cu2 O6 1.964(2) . ?
Cu2 N1 1.923(3) . ?
O1 C35 1.283(5) . ?
O2 C14 1.290(5) . ?
O3 C21 1.376(4) . ?
O3 C22 1.431(4) . ?
O4 C25 1.373(5) . ?
O4 C26 1.427(5) . ?
O5 C17 1.348(4) . ?
O6 C27 1.352(4) . ?
N1 N2 1.397(4) . ?
N1 C23 1.289(5) . ?
N2 C35 1.320(5) . ?
N3 N4 1.396(4) . ?
N3 C15 1.289(5) . ?
N4 C14 1.324(5) . ?
C1 C2 1.373(6) . ?
C1 C3 1.407(6) . ?
C1 C35 1.486(5) . ?
C2 H2 0.9500 . ?
C2 C4 1.394(6) . ?
C3 H3 0.9500 . ?
C3 C5 1.386(7) . ?
C4 H4 0.9500 . ?
C4 C6 1.355(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(8) . ?
C6 H6 0.9500 . ?
C8 C9 1.391(6) . ?
C8 C13 1.401(6) . ?
C8 C14 1.487(5) . ?
C9 H9 0.9500 . ?
C9 C11 1.388(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(7) . ?
C10 C12 1.378(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.384(6) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.445(5) . ?
C16 C17 1.410(5) 2_455 ?
C16 C20 1.410(5) . ?
C17 C21 1.409(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(6) . ?
C18 C21 1.378(5) 2_455 ?
C19 H19 0.9500 . ?
C19 C20 1.379(5) . ?
C20 H20 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.445(5) . ?
C24 C27 1.405(5) . ?
C24 C28 1.410(5) . ?
C25 C27 1.416(5) . ?
C25 C29 1.374(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C30 1.376(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(6) . ?
C30 H30 0.9500 . ?
O7 C41 1.384(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.641(16) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 90 31 ' '
2 0.500 0.000 0.500 90 31 ' '
3 0.000 0.500 1.000 90 31 ' '
4 0.500 0.500 0.000 90 31 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 1.843
1 1 0 2.042
-2 1 1 2.452
0 1 1 2.030
-2 0 2 1.895
0 0 2 1.789
2 0 2 3.100
-1 1 2 2.422
1 1 2 2.980
