#------------------------------------------------------------------------------
#$Date: 2025-08-19 21:30:04 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301811 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/29/4002999.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_4002999
loop_
_publ_author_name
'Elbert, Sven M.'
'Zhang, Wen-Shan'
'Vaynzof, Yana'
'Oberhof, Nils'
'Bernhardt, Moritz'
'Pernpointner, Markus'
'Rominger, Frank'
'Schröder, Rasmus R.'
'Mastalerz, Michael'
_publ_section_title
;
 Metal-Assisted Salphen Organic Frameworks (MaSOFs) with Trinuclear Metal
 Units for Synergic Gas Sorption
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6210
_journal_paper_doi               10.1021/acs.chemmater.9b02165
_journal_volume                  31
_journal_year                    2019
_chemical_formula_sum            'C76 H70 Cu3 N6 O12 S6'
_chemical_formula_weight         1642.36
_chemical_name_common            Cu-MaSOF
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.647(4)
_cell_length_b                   19.647(4)
_cell_length_c                   29.805(6)
_cell_measurement_reflns_used    1405
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18.76
_cell_measurement_theta_min      2.49
_cell_volume                     9964(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.586
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1700
_diffrn_reflns_av_unetI/netI     0.0961
_diffrn_reflns_Laue_measured_fraction_full 0.586
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19724
_diffrn_reflns_point_group_measured_fraction_full 0.586
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         20.922
_diffrn_reflns_theta_min         1.378
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_T_max  0.9597
_exptl_absorpt_correction_T_min  0.7546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       plate
_exptl_crystal_F_000             5082
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.704
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         2352
_refine_ls_number_restraints     627
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0803
_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)+(0.1078P)²+340.0498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2395
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1465
_reflns_number_total             2352
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm9b02165_si_002.cif
_cod_data_source_block           sve13
_cod_original_cell_volume        9963(4)
_cod_database_code               4002999
_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_min   0.909
_shelx_estimated_absorpt_t_max   0.953
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.62039(9) 0.50154(9) 0.09106(5) 0.0292(6) Uani 1 1 d . U . . .
C1 C 0.6667 0.3333 -0.0877(7) 0.022(4) Uani 1 3 d S TU P . .
H1 H 0.6667 0.3333 -0.1213 0.027 Uiso 1 3 calc R U P . .
C2 C 0.6667 0.3333 -0.0006(7) 0.020(4) Uani 1 3 d S TU P . .
H2 H 0.6667 0.3333 0.0329 0.024 Uiso 1 3 calc R U P . .
C3 C 0.6667 0.3333 0.2688(7) 0.036(5) Uani 1 3 d S TU P . .
H3 H 0.6667 0.3333 0.3023 0.044 Uiso 1 3 calc R U P . .
C4 C 0.6667 0.3333 0.1819(7) 0.030(4) Uani 1 3 d S TU P . .
H4 H 0.6667 0.3333 0.1484 0.036 Uiso 1 3 calc R U P . .
C11 C 0.6472(6) 0.3943(6) -0.0674(4) 0.019(2) Uani 1 1 d . U . . .
C12 C 0.6475(6) 0.3938(6) -0.0220(4) 0.018(2) Uani 1 1 d . U . . .
C13 C 0.6339(6) 0.4447(7) 0.0048(4) 0.021(2) Uani 1 1 d . U . . .
O13 O 0.6366(5) 0.4412(5) 0.0478(3) 0.030(2) Uani 1 1 d . U . . .
C14 C 0.6180(7) 0.4987(7) -0.0196(4) 0.023(2) Uani 1 1 d . U . . .
C15 C 0.6157(7) 0.4959(7) -0.0668(4) 0.026(3) Uani 1 1 d . U . . .
H15 H 0.6045 0.5311 -0.0826 0.031 Uiso 1 1 calc R U . . .
C16 C 0.6286(7) 0.4450(7) -0.0902(4) 0.024(3) Uani 1 1 d . U . . .
H16 H 0.6252 0.4435 -0.1220 0.029 Uiso 1 1 calc R U . . .
C18 C 0.6027(7) 0.5540(7) 0.0032(4) 0.028(3) Uani 1 1 d . U . . .
H18 H 0.5936 0.5885 -0.0149 0.034 Uiso 1 1 calc R U . . .
N18 N 0.6002(6) 0.5611(6) 0.0467(3) 0.026(2) Uani 1 1 d . U . . .
C21 C 0.5887(7) 0.6204(7) 0.0685(5) 0.033(3) Uani 1 1 d . U . . .
C22 C 0.5920(7) 0.6220(7) 0.1155(4) 0.028(3) Uani 1 1 d . U . . .
C23 C 0.5828(8) 0.6791(8) 0.1381(5) 0.040(3) Uani 1 1 d . U . . .
H23 H 0.5848 0.6814 0.1699 0.048 Uiso 1 1 calc R U . . .
C24 C 0.5707(8) 0.7320(8) 0.1143(5) 0.040(3) Uani 1 1 d . U . . .
H24 H 0.5650 0.7709 0.1300 0.047 Uiso 1 1 calc R U . . .
C25 C 0.5666(7) 0.7297(8) 0.0681(5) 0.040(3) Uani 1 1 d . U . . .
H25 H 0.5570 0.7660 0.0523 0.047 Uiso 1 1 calc R U . . .
C26 C 0.5766(7) 0.6748(8) 0.0451(5) 0.038(3) Uani 1 1 d . U . . .
H26 H 0.5751 0.6739 0.0133 0.046 Uiso 1 1 calc R U . . .
C31 C 0.6516(7) 0.3968(7) 0.2492(4) 0.030(3) Uani 1 1 d . U . . .
C32 C 0.6512(7) 0.3959(7) 0.2032(4) 0.025(3) Uani 1 1 d . U . . .
C33 C 0.6375(7) 0.4476(7) 0.1771(4) 0.026(3) Uani 1 1 d . U . . .
O33 O 0.6394(5) 0.4430(5) 0.1339(3) 0.032(2) Uani 1 1 d . U . . .
C34 C 0.6254(7) 0.5036(8) 0.2011(4) 0.032(3) Uani 1 1 d . U . . .
C35 C 0.6253(7) 0.5019(8) 0.2488(4) 0.035(3) Uani 1 1 d . U . . .
H35 H 0.6153 0.5380 0.2647 0.042 Uiso 1 1 calc R U . . .
C36 C 0.6385(8) 0.4514(8) 0.2726(5) 0.038(3) Uani 1 1 d . U . . .
H36 H 0.6390 0.4527 0.3044 0.046 Uiso 1 1 calc R U . . .
C38 C 0.6099(7) 0.5594(7) 0.1788(4) 0.031(3) Uani 1 1 d . U . . .
H38 H 0.6026 0.5950 0.1970 0.037 Uiso 1 1 calc R U . . .
N38 N 0.6051(5) 0.5644(6) 0.1356(3) 0.025(2) Uani 1 1 d . U . . .
S1 S 0.7708(3) 0.7867(3) 0.2297(2) 0.071(2) Uani 0.882(10) 1 d D U P A 1
O1 O 0.7187(7) 0.7083(7) 0.2527(5) 0.075(4) Uani 0.882(10) 1 d D U P A 1
C41 C 0.7998(13) 0.7699(12) 0.1764(6) 0.086(6) Uani 0.882(10) 1 d D U P A 1
H41A H 0.8334 0.8204 0.1616 0.129 Uiso 0.882(10) 1 calc R U P A 1
H41B H 0.8290 0.7419 0.1803 0.129 Uiso 0.882(10) 1 calc R U P A 1
H41C H 0.7531 0.7382 0.1580 0.129 Uiso 0.882(10) 1 calc R U P A 1
C42 C 0.8649(9) 0.8269(11) 0.2547(8) 0.070(6) Uani 0.882(10) 1 d D U P A 1
H42A H 0.9007 0.8778 0.2408 0.105 Uiso 0.882(10) 1 calc R U P A 1
H42B H 0.8608 0.8343 0.2869 0.105 Uiso 0.882(10) 1 calc R U P A 1
H42C H 0.8854 0.7911 0.2502 0.105 Uiso 0.882(10) 1 calc R U P A 1
S2 S 0.8367(5) 0.6123(5) 0.2542(3) 0.162(3) Uani 1 1 d D U . . .
O2 O 0.9013(10) 0.6893(10) 0.2331(7) 0.181(8) Uani 1 1 d D U . . .
C43 C 0.8114(13) 0.6363(13) 0.3062(6) 0.135(8) Uani 1 1 d D U . . .
H43A H 0.7704 0.5884 0.3205 0.203 Uiso 1 1 calc R U . . .
H43B H 0.8579 0.6609 0.3256 0.203 Uiso 1 1 calc R U . . .
H43C H 0.7920 0.6729 0.3014 0.203 Uiso 1 1 calc R U . . .
C44 C 0.8836(17) 0.5616(17) 0.2757(11) 0.210(12) Uani 1 1 d D U . . .
H44A H 0.8442 0.5121 0.2894 0.316 Uiso 1 1 calc R U . . .
H44B H 0.9099 0.5506 0.2512 0.316 Uiso 1 1 calc R U . . .
H44C H 0.9225 0.5943 0.2983 0.316 Uiso 1 1 calc R U . . .
S1B S 0.772(3) 0.710(3) 0.2303(16) 0.091(13) Uiso 0.118(10) 1 d D U P A 2
O1B O 0.696(4) 0.714(7) 0.237(4) 0.08(3) Uiso 0.118(10) 1 d D U P A 2
C41B C 0.800(8) 0.733(9) 0.173(2) 0.09(4) Uiso 0.118(10) 1 d D U P A 2
H41D H 0.8481 0.7307 0.1681 0.141 Uiso 0.118(10) 1 calc R U P A 2
H41E H 0.7580 0.6950 0.1540 0.141 Uiso 0.118(10) 1 calc R U P A 2
H41F H 0.8100 0.7860 0.1668 0.141 Uiso 0.118(10) 1 calc R U P A 2
C42B C 0.850(5) 0.797(6) 0.253(5) 0.07(3) Uiso 0.118(10) 1 d D U P A 2
H42D H 0.8994 0.7965 0.2494 0.099 Uiso 0.118(10) 1 calc R U P A 2
H42E H 0.8541 0.8429 0.2374 0.099 Uiso 0.118(10) 1 calc R U P A 2
H42F H 0.8406 0.8005 0.2851 0.099 Uiso 0.118(10) 1 calc R U P A 2
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'
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'
S S 0.1246 0.1234 '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'
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
O33 Cu1 O13 86.2(3) . .
O33 Cu1 N18 179.6(5) . .
O13 Cu1 N18 93.6(4) . .
O33 Cu1 N38 93.7(4) . .
O13 Cu1 N38 179.3(4) . .
N18 Cu1 N38 86.5(4) . .
C11 C1 C11 105.7(9) 3_665 2_655
C11 C1 C11 105.7(9) 3_665 .
C11 C1 C11 105.7(9) 2_655 .
C11 C1 H1 113.0 3_665 .
C11 C1 H1 113.0 2_655 .
C11 C1 H1 113.0 . .
C12 C2 C12 104.3(10) 3_665 2_655
C12 C2 C12 104.3(10) 3_665 .
C12 C2 C12 104.3(10) 2_655 .
C12 C2 H2 114.2 3_665 .
C12 C2 H2 114.2 2_655 .
C12 C2 H2 114.2 . .
C31 C3 C31 106.4(10) . 3_665
C31 C3 C31 106.4(10) . 2_655
C31 C3 C31 106.4(10) 3_665 2_655
C31 C3 H3 112.4 . .
C31 C3 H3 112.4 3_665 .
C31 C3 H3 112.4 2_655 .
C32 C4 C32 104.3(10) 3_665 2_655
C32 C4 C32 104.3(10) 3_665 .
C32 C4 C32 104.3(10) 2_655 .
C32 C4 H4 114.2 3_665 .
C32 C4 H4 114.2 2_655 .
C32 C4 H4 114.2 . .
C12 C11 C16 119.7(11) . .
C12 C11 C1 112.5(11) . .
C16 C11 C1 127.8(12) . .
C11 C12 C13 124.1(11) . .
C11 C12 C2 114.8(11) . .
C13 C12 C2 121.1(12) . .
O13 C13 C12 120.2(11) . .
O13 C13 C14 124.7(11) . .
C12 C13 C14 115.1(11) . .
C13 O13 Cu1 128.8(7) . .
C15 C14 C18 119.2(11) . .
C15 C14 C13 119.2(11) . .
C18 C14 C13 121.5(11) . .
C16 C15 C14 122.3(12) . .
C16 C15 H15 118.9 . .
C14 C15 H15 118.9 . .
C15 C16 C11 119.4(11) . .
C15 C16 H16 120.3 . .
C11 C16 H16 120.3 . .
N18 C18 C14 125.6(11) . .
N18 C18 H18 117.2 . .
C14 C18 H18 117.2 . .
C18 N18 C21 124.0(11) . .
C18 N18 Cu1 125.7(8) . .
C21 N18 Cu1 110.0(8) . .
C26 C21 C22 120.3(12) . .
C26 C21 N18 123.4(12) . .
C22 C21 N18 116.3(11) . .
C23 C22 C21 118.5(12) . .
C23 C22 N38 126.1(12) . .
C21 C22 N38 115.4(11) . .
C24 C23 C22 120.0(14) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C25 121.5(13) . .
C23 C24 H24 119.3 . .
C25 C24 H24 119.3 . .
C26 C25 C24 119.6(13) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C25 C26 C21 120.1(14) . .
C25 C26 H26 120.0 . .
C21 C26 H26 120.0 . .
C32 C31 C36 120.1(12) . .
C32 C31 C3 112.0(13) . .
C36 C31 C3 127.9(13) . .
C31 C32 C33 123.2(11) . .
C31 C32 C4 114.7(12) . .
C33 C32 C4 122.2(12) . .
O33 C33 C32 118.6(11) . .
O33 C33 C34 125.0(11) . .
C32 C33 C34 116.3(11) . .
C33 O33 Cu1 127.9(8) . .
C35 C34 C33 118.7(12) . .
C35 C34 C38 118.7(12) . .
C33 C34 C38 122.5(11) . .
C36 C35 C34 123.0(13) . .
C36 C35 H35 118.5 . .
C34 C35 H35 118.5 . .
C35 C36 C31 118.6(13) . .
C35 C36 H36 120.7 . .
C31 C36 H36 120.7 . .
N38 C38 C34 124.4(12) . .
N38 C38 H38 117.8 . .
C34 C38 H38 117.8 . .
C38 N38 C22 121.9(11) . .
C38 N38 Cu1 126.3(9) . .
C22 N38 Cu1 111.6(8) . .
O1 S1 C42 106.7(9) . .
O1 S1 C41 109.4(8) . .
C42 S1 C41 95.7(9) . .
S1 C41 H41A 109.5 . .
S1 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
S1 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
S1 C42 H42A 109.5 . .
S1 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
S1 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O2 S2 C43 107.4(11) . .
O2 S2 C44 107.1(12) . .
C43 S2 C44 97.3(13) . .
S2 C43 H43A 109.5 . .
S2 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
S2 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
S2 C44 H44A 109.5 . .
S2 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
S2 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O1B S1B C41B 108(2) . .
O1B S1B C42B 107(2) . .
C41B S1B C42B 96(2) . .
S1B C41B H41D 109.5 . .
S1B C41B H41E 109.5 . .
H41D C41B H41E 109.5 . .
S1B C41B H41F 109.5 . .
H41D C41B H41F 109.5 . .
H41E C41B H41F 109.5 . .
S1B C42B H42D 109.5 . .
S1B C42B H42E 109.5 . .
H42D C42B H42E 109.5 . .
S1B C42B H42F 109.5 . .
H42D C42B H42F 109.5 . .
H42E C42B H42F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O33 1.877(8) .
Cu1 O13 1.883(8) .
Cu1 N18 1.933(10) .
Cu1 N38 1.936(9) .
C1 C11 1.551(14) 3_665
C1 C11 1.551(14) 2_655
C1 C11 1.551(14) .
C1 H1 1.0000 .
C2 C12 1.551(14) 3_665
C2 C12 1.551(14) 2_655
C2 C12 1.551(14) .
C2 H2 1.0000 .
C3 C31 1.533(15) .
C3 C31 1.533(15) 3_665
C3 C31 1.533(15) 2_655
C3 H3 1.0000 .
C4 C32 1.543(15) 3_665
C4 C32 1.543(15) 2_655
C4 C32 1.543(15) .
C4 H4 1.0000 .
C11 C12 1.352(15) .
C11 C16 1.397(16) .
C12 C13 1.406(16) .
C13 O13 1.285(13) .
C13 C14 1.444(16) .
C14 C15 1.408(16) .
C14 C18 1.435(17) .
C15 C16 1.345(16) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C18 N18 1.307(15) .
C18 H18 0.9500 .
N18 C21 1.446(16) .
C21 C26 1.393(18) .
C21 C22 1.404(18) .
C22 C23 1.395(17) .
C22 N38 1.415(16) .
C23 C24 1.372(19) .
C23 H23 0.9500 .
C24 C25 1.378(18) .
C24 H24 0.9500 .
C25 C26 1.372(17) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C31 C32 1.371(16) .
C31 C36 1.408(18) .
C32 C33 1.407(17) .
C33 O33 1.291(14) .
C33 C34 1.429(17) .
C34 C35 1.424(17) .
C34 C38 1.438(18) .
C35 C36 1.344(18) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C38 N38 1.299(15) .
C38 H38 0.9500 .
S1 O1 1.521(13) .
S1 C42 1.772(15) .
S1 C41 1.772(14) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
S2 O2 1.541(15) .
S2 C43 1.761(16) .
S2 C44 1.779(17) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
S1B O1B 1.53(2) .
S1B C41B 1.77(2) .
S1B C42B 1.77(2) .
C41B H41D 0.9800 .
C41B H41E 0.9800 .
C41B H41F 0.9800 .
C42B H42D 0.9800 .
C42B H42E 0.9800 .
C42B H42F 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C11 C1 C11 C12 -55.8(11) 3_665
C11 C1 C11 C12 55.9(11) 2_655
C11 C1 C11 C16 125.9(15) 3_665
C11 C1 C11 C16 -122.4(15) 2_655
C16 C11 C12 C13 -3.4(17) .
C1 C11 C12 C13 178.2(9) .
C16 C11 C12 C2 178.3(9) .
C1 C11 C12 C2 -0.1(12) .
C12 C2 C12 C11 54.7(11) 3_665
C12 C2 C12 C11 -54.5(11) 2_655
C12 C2 C12 C13 -123.7(14) 3_665
C12 C2 C12 C13 127.1(14) 2_655
C11 C12 C13 O13 -178.8(11) .
C2 C12 C13 O13 -0.6(16) .
C11 C12 C13 C14 0.8(17) .
C2 C12 C13 C14 179.0(9) .
C12 C13 O13 Cu1 -179.7(8) .
C14 C13 O13 Cu1 0.7(17) .
O33 Cu1 O13 C13 -179.9(10) .
N18 Cu1 O13 C13 0.4(10) .
O13 C13 C14 C15 -179.1(11) .
C12 C13 C14 C15 1.3(16) .
O13 C13 C14 C18 -0.6(18) .
C12 C13 C14 C18 179.7(10) .
C18 C14 C15 C16 -179.3(11) .
C13 C14 C15 C16 -0.8(18) .
C14 C15 C16 C11 -1.7(18) .
C12 C11 C16 C15 3.8(17) .
C1 C11 C16 C15 -178.0(9) .
C15 C14 C18 N18 177.4(12) .
C13 C14 C18 N18 -1.1(19) .
C14 C18 N18 C21 176.6(11) .
C14 C18 N18 Cu1 2.5(17) .
C18 N18 C21 C26 2.2(19) .
Cu1 N18 C21 C26 177.0(10) .
C18 N18 C21 C22 -176.5(11) .
Cu1 N18 C21 C22 -1.7(13) .
C26 C21 C22 C23 0.1(18) .
N18 C21 C22 C23 178.8(11) .
C26 C21 C22 N38 -179.6(11) .
N18 C21 C22 N38 -0.8(15) .
C21 C22 C23 C24 0.1(18) .
N38 C22 C23 C24 179.7(12) .
C22 C23 C24 C25 1(2) .
C23 C24 C25 C26 -1(2) .
C24 C25 C26 C21 1.6(19) .
C22 C21 C26 C25 -0.9(19) .
N18 C21 C26 C25 -179.6(11) .
C31 C3 C31 C32 57.0(12) 3_665
C31 C3 C31 C32 -56.1(13) 2_655
C31 C3 C31 C36 -123.6(17) 3_665
C31 C3 C31 C36 123.3(17) 2_655
C36 C31 C32 C33 -0.4(19) .
C3 C31 C32 C33 179.1(10) .
C36 C31 C32 C4 179.8(10) .
C3 C31 C32 C4 -0.7(13) .
C32 C4 C32 C31 -54.1(12) 3_665
C32 C4 C32 C31 55.0(12) 2_655
C32 C4 C32 C33 126.0(15) 3_665
C32 C4 C32 C33 -124.8(15) 2_655
C31 C32 C33 O33 179.0(11) .
C4 C32 C33 O33 -1.2(17) .
C31 C32 C33 C34 1.3(18) .
C4 C32 C33 C34 -178.9(9) .
C32 C33 O33 Cu1 177.9(8) .
C34 C33 O33 Cu1 -4.6(18) .
O13 Cu1 O33 C33 -178.2(10) .
N38 Cu1 O33 C33 2.5(10) .
O33 C33 C34 C35 -179.6(12) .
C32 C33 C34 C35 -2.1(17) .
O33 C33 C34 C38 3(2) .
C32 C33 C34 C38 -179.2(11) .
C33 C34 C35 C36 2.2(19) .
C38 C34 C35 C36 179.4(12) .
C34 C35 C36 C31 -1(2) .
C32 C31 C36 C35 0.4(19) .
C3 C31 C36 C35 -179.0(11) .
C35 C34 C38 N38 -177.0(12) .
C33 C34 C38 N38 0(2) .
C34 C38 N38 C22 -178.1(11) .
C34 C38 N38 Cu1 -1.8(18) .
C23 C22 N38 C38 0.1(18) .
C21 C22 N38 C38 179.7(11) .
C23 C22 N38 Cu1 -176.7(10) .
C21 C22 N38 Cu1 2.9(13) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168327428
