# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cu_MOF_1
_database_code_depnum_ccdc_archive 'CCDC 2377225'
_audit_update_record             
;
2024-08-13 deposited with the CCDC.	2025-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H86 Cu3 N12 O22'
_chemical_formula_weight         1878.33

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.119(2)
_cell_length_b                   15.178(3)
_cell_length_c                   16.895(3)
_cell_angle_alpha                95.132(6)
_cell_angle_beta                 93.141(7)
_cell_angle_gamma                99.555(7)
_cell_volume                     2290.8(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    52122
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.56

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             973
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52068
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         28.56
_reflns_number_total             11491
_reflns_number_gt                6654
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11491
_refine_ls_number_parameters     592
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1673
_refine_ls_R_factor_gt           0.1079
_refine_ls_wR_factor_ref         0.3969
_refine_ls_wR_factor_gt          0.3330
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.10694(8) 0.35571(4) 0.62382(4) 0.0364(3) Uani 1 1 d . . .
N1 N 0.2788(6) 0.3751(3) 0.5529(3) 0.0398(11) Uani 1 1 d . . .
O1 O 0.1695(6) 0.4678(3) 0.6878(3) 0.0573(13) Uani 1 1 d . . .
C1 C 0.4130(9) 0.3761(6) 0.5829(4) 0.060(2) Uani 1 1 d . . .
H1A H 0.4303 0.3789 0.6379 0.072 Uiso 1 1 calc R . .
O1W O -0.0653(7) 0.4294(4) 0.5501(3) 0.0698(16) Uani 1 1 d . . .
H1WA H -0.1228 0.4212 0.5078 0.084 Uiso 1 1 d R . .
H1WB H -0.0990 0.4652 0.5832 0.084 Uiso 1 1 d R . .
Cu2 Cu 0.5000 1.0000 1.0000 0.0552(4) Uani 1 2 d S . .
N2 N -0.0395(6) 0.3154(3) -0.2940(3) 0.0377(11) Uani 1 1 d . . .
C2 C 0.5336(10) 0.3731(9) 0.5345(6) 0.094(4) Uani 1 1 d . . .
H2A H 0.6293 0.3748 0.5573 0.113 Uiso 1 1 calc R . .
O2 O 0.3620(11) 0.4368(5) 0.7559(5) 0.113(3) Uani 1 1 d . . .
O2W O 0.7492(11) 1.0177(7) 0.9258(6) 0.142(4) Uani 1 1 d . . .
H2WA H 0.7109 0.9916 0.8811 0.170 Uiso 1 1 d R . .
H2WB H 0.7963 1.0690 0.9178 0.170 Uiso 1 1 d R . .
N3 N 0.3338(7) 0.3630(5) 0.3382(3) 0.0633(18) Uani 1 1 d . . .
H3B H 0.3684 0.3226 0.3095 0.076 Uiso 1 1 calc R . .
O3 O 0.4303(6) 0.8894(3) 0.9289(3) 0.0535(13) Uani 1 1 d . . .
C3 C 0.5086(9) 0.3677(8) 0.4551(5) 0.086(3) Uani 1 1 d . . .
H3A H 0.5861 0.3634 0.4221 0.104 Uiso 1 1 calc R . .
N4 N -0.0532(6) 0.3093(4) -0.0764(3) 0.0484(14) Uani 1 1 d . . .
H4A H -0.1142 0.2798 -0.0473 0.058 Uiso 1 1 calc R . .
C4 C 0.3618(8) 0.3686(5) 0.4218(4) 0.0499(16) Uani 1 1 d . . .
O4 O 0.2681(8) 0.8189(4) 1.0073(3) 0.0812(19) Uani 1 1 d . . .
O5 O 0.0303(5) 0.2427(3) 0.5569(2) 0.0398(9) Uani 1 1 d . . .
N5 N 0.4052(7) 1.0684(4) 0.9216(3) 0.0495(14) Uani 1 1 d . . .
C5 C 0.2528(7) 0.3708(4) 0.4729(3) 0.0396(13) Uani 1 1 d . . .
H5A H 0.1558 0.3692 0.4521 0.048 Uiso 1 1 calc R . .
N6 N 0.3654(7) 1.0786(4) 0.7041(3) 0.0495(14) Uani 1 1 d . . .
H6A H 0.3141 1.1065 0.6737 0.059 Uiso 1 1 calc R . .
C6 C 0.2556(8) 0.4176(5) 0.3008(4) 0.0504(16) Uani 1 1 d . . .
O6 O 0.1976(7) 0.1930(3) 0.6319(3) 0.0680(16) Uani 1 1 d . . .
O7 O 0.1973(8) 0.4714(5) 0.3390(3) 0.083(2) Uani 1 1 d . . .
C7 C 0.2453(8) 0.4034(5) 0.2101(4) 0.0525(17) Uani 1 1 d . . .
H7A H 0.3467 0.4139 0.1922 0.063 Uiso 1 1 calc R . .
O8 O 0.1747(7) 0.3948(5) -0.0738(3) 0.081(2) Uani 1 1 d . . .
C8 C 0.1601(16) 0.4729(6) 0.1773(5) 0.096(4) Uani 1 1 d . . .
H8A H 0.0605 0.4653 0.1960 0.116 Uiso 1 1 calc R . .
H8B H 0.2110 0.5330 0.1962 0.116 Uiso 1 1 calc R . .
O9 O 0.5230(8) 0.9770(5) 0.7034(3) 0.084(2) Uani 1 1 d . . .
C9 C 0.1508(18) 0.4608(6) 0.0868(5) 0.105(4) Uani 1 1 d . . .
H9A H 0.0952 0.5042 0.0666 0.126 Uiso 1 1 calc R . .
H9B H 0.2507 0.4730 0.0688 0.126 Uiso 1 1 calc R . .
C10 C 0.0772(9) 0.3679(6) 0.0527(4) 0.060(2) Uani 1 1 d . . .
H10A H -0.0253 0.3573 0.0688 0.071 Uiso 1 1 calc R . .
C11 C 0.1578(14) 0.3000(6) 0.0855(5) 0.083(3) Uani 1 1 d . . .
H11A H 0.2573 0.3071 0.0667 0.100 Uiso 1 1 calc R . .
H11B H 0.1061 0.2404 0.0656 0.100 Uiso 1 1 calc R . .
C12 C 0.1695(15) 0.3083(7) 0.1767(5) 0.091(3) Uani 1 1 d . . .
H12A H 0.2267 0.2648 0.1952 0.109 Uiso 1 1 calc R . .
H12B H 0.0705 0.2955 0.1958 0.109 Uiso 1 1 calc R . .
C13 C 0.0721(8) 0.3611(5) -0.0374(4) 0.0509(16) Uani 1 1 d . . .
C14 C -0.0922(8) 0.2996(4) -0.1578(4) 0.0431(14) Uani 1 1 d . . .
C15 C -0.2382(9) 0.2582(6) -0.1839(4) 0.065(2) Uani 1 1 d . . .
H15A H -0.3045 0.2355 -0.1477 0.078 Uiso 1 1 calc R . .
C16 C -0.2831(10) 0.2514(7) -0.2663(4) 0.082(3) Uani 1 1 d . . .
H16A H -0.3813 0.2288 -0.2848 0.098 Uiso 1 1 calc R . .
C17 C -0.1797(8) 0.2786(5) -0.3170(4) 0.0520(17) Uani 1 1 d . . .
H17A H -0.2081 0.2712 -0.3712 0.062 Uiso 1 1 calc R . .
C18 C 0.0025(8) 0.3259(4) -0.2154(3) 0.0414(14) Uani 1 1 d . . .
H18A H 0.1003 0.3523 -0.1992 0.050 Uiso 1 1 calc R . .
C19 C 0.3266(15) 1.1285(10) 0.9446(5) 0.115(5) Uani 1 1 d . . .
H19A H 0.3121 1.1379 0.9986 0.138 Uiso 1 1 calc R . .
C20 C 0.2642(17) 1.1788(10) 0.8932(8) 0.127(4) Uani 1 1 d U . .
H20A H 0.2080 1.2214 0.9112 0.152 Uiso 1 1 calc R . .
C21 C 0.2887(13) 1.1633(8) 0.8100(5) 0.099(3) Uani 1 1 d U . .
H21A H 0.2565 1.1996 0.7735 0.118 Uiso 1 1 calc R . .
C22 C 0.3583(8) 1.0961(5) 0.7862(3) 0.0475(15) Uani 1 1 d . . .
C23 C 0.4207(8) 1.0509(4) 0.8430(3) 0.0449(15) Uani 1 1 d . . .
H23A H 0.4754 1.0068 0.8266 0.054 Uiso 1 1 calc R . .
C24 C 0.4485(9) 1.0197(6) 0.6674(4) 0.0551(18) Uani 1 1 d . . .
C25 C 0.4360(9) 1.0161(6) 0.5767(4) 0.0576(19) Uani 1 1 d . . .
H25A H 0.3395 1.0271 0.5589 0.069 Uiso 1 1 d R . .
C26 C 0.5495(13) 1.0836(6) 0.5484(4) 0.079(3) Uani 1 1 d . . .
H26A H 0.6470 1.0751 0.5689 0.095 Uiso 1 1 calc R . .
H26B H 0.5346 1.1428 0.5695 0.095 Uiso 1 1 calc R . .
C27 C 0.5467(14) 1.0799(6) 0.4584(5) 0.083(3) Uani 1 1 d . . .
H27A H 0.6275 1.1237 0.4431 0.100 Uiso 1 1 calc R . .
H27B H 0.4534 1.0942 0.4374 0.100 Uiso 1 1 calc R . .
C28 C 0.2734(13) 0.4926(7) 0.7367(7) 0.087(3) Uani 1 1 d U . .
C29 C 0.2923(9) 0.5841(5) 0.7953(5) 0.0578(18) Uani 1 1 d U . .
C30 C 0.3455(11) 0.5863(6) 0.8628(6) 0.076(3) Uani 1 1 d . . .
H30A H 0.3816 0.5374 0.8810 0.091 Uiso 1 1 calc R . .
C31 C 0.3498(11) 0.6631(5) 0.9103(8) 0.090(3) Uani 1 1 d . . .
H31A H 0.3807 0.6640 0.9638 0.107 Uiso 1 1 calc R . .
C32 C 0.3101(9) 0.7425(4) 0.8838(5) 0.0558(19) Uani 1 1 d . . .
C33 C 0.3373(9) 0.8225(4) 0.9441(4) 0.0517(17) Uani 1 1 d . . .
C34 C 0.2560(10) 0.7489(6) 0.8061(5) 0.064(2) Uani 1 1 d U . .
C35 C 0.2171(12) 0.8233(8) 0.7821(6) 0.090(3) Uani 1 1 d . . .
H35A H 0.2222 0.8749 0.8169 0.108 Uiso 1 1 calc R . .
C36 C 0.1701(15) 0.8203(9) 0.7054(7) 0.110(4) Uani 1 1 d U . .
H36A H 0.1509 0.8726 0.6851 0.132 Uiso 1 1 calc R . .
C37 C 0.1482(10) 0.7362(6) 0.6526(5) 0.071(2) Uani 1 1 d U . .
H37A H 0.1063 0.7353 0.6011 0.085 Uiso 1 1 calc R . .
C38 C 0.1864(12) 0.6615(8) 0.6761(6) 0.089(3) Uani 1 1 d U . .
H38A H 0.1760 0.6108 0.6397 0.107 Uiso 1 1 calc R . .
C39 C 0.2424(11) 0.6572(8) 0.7548(5) 0.084(3) Uani 1 1 d U . .
C40 C 0.0961(8) 0.1822(4) 0.5790(3) 0.0450(15) Uani 1 1 d . . .
C41 C 0.0438(8) 0.0866(4) 0.5375(4) 0.0445(15) Uani 1 1 d . . .
C42 C 0.0646(9) 0.0671(4) 0.4560(4) 0.0528(18) Uani 1 1 d . . .
C43 C 0.1290(18) 0.1294(9) 0.4128(8) 0.055(4) Uani 0.50 1 d P . .
H43A H 0.1592 0.1877 0.4365 0.065 Uiso 0.50 1 calc PR . .
C44 C 0.153(2) 0.1096(13) 0.3317(11) 0.078(5) Uani 0.50 1 d PU . .
H44A H 0.2008 0.1546 0.3035 0.094 Uiso 0.50 1 calc PR . .
C45 C 0.106(2) 0.0240(12) 0.2934(11) 0.075(5) Uani 0.50 1 d PU . .
H45A H 0.1203 0.0112 0.2398 0.090 Uiso 0.50 1 calc PR . .
C46 C 0.0348(19) -0.0438(9) 0.3383(8) 0.056(4) Uani 0.50 1 d P . .
H46A H -0.0001 -0.1017 0.3146 0.068 Uiso 0.50 1 calc PR . .
C47 C 0.0187(9) -0.0210(4) 0.4192(4) 0.0497(17) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O1 1.916(4) . ?
Cu1 O5 1.969(4) . ?
Cu1 N1 2.023(5) . ?
Cu1 N2 2.042(5) 1_556 ?
Cu1 O1W 2.426(5) . ?
N1 C1 1.296(9) . ?
N1 C5 1.353(7) . ?
O1 C28 1.209(12) . ?
C1 C2 1.410(12) . ?
Cu2 O3 1.966(4) . ?
Cu2 O3 1.966(4) 2_677 ?
Cu2 N5 1.999(6) . ?
Cu2 N5 1.999(6) 2_677 ?
N2 C17 1.329(8) . ?
N2 C18 1.350(7) . ?
N2 Cu1 2.042(5) 1_554 ?
C2 C3 1.342(12) . ?
O2 C28 1.313(13) . ?
N3 C6 1.355(9) . ?
N3 C4 1.413(8) . ?
O3 C33 1.265(8) . ?
C3 C4 1.426(11) . ?
N4 C13 1.372(9) . ?
N4 C14 1.390(7) . ?
C4 C5 1.354(8) . ?
O4 C33 1.270(8) . ?
O5 C40 1.250(7) . ?
N5 C19 1.296(12) . ?
N5 C23 1.351(7) . ?
N6 C24 1.391(9) . ?
N6 C22 1.395(7) . ?
C6 O7 1.205(8) . ?
C6 C7 1.524(8) . ?
O6 C40 1.230(8) . ?
C7 C8 1.534(11) . ?
C7 C12 1.536(12) . ?
O8 C13 1.214(8) . ?
C8 C9 1.519(11) . ?
O9 C24 1.193(9) . ?
C9 C10 1.507(13) . ?
C10 C11 1.489(12) . ?
C10 C13 1.514(8) . ?
C11 C12 1.531(10) . ?
C14 C18 1.378(8) . ?
C14 C15 1.404(10) . ?
C15 C16 1.420(10) . ?
C16 C17 1.347(10) . ?
C19 C20 1.369(16) . ?
C20 C21 1.439(14) . ?
C21 C22 1.333(12) . ?
C22 C23 1.380(9) . ?
C24 C25 1.525(8) . ?
C25 C26 1.462(12) . ?
C25 C27 1.559(11) 2_676 ?
C26 C27 1.515(10) . ?
C27 C25 1.559(11) 2_676 ?
C28 C29 1.611(13) . ?
C29 C30 1.210(12) . ?
C29 C39 1.475(14) . ?
C30 C31 1.349(12) . ?
C31 C32 1.417(13) . ?
C32 C34 1.395(12) . ?
C32 C33 1.491(9) . ?
C34 C35 1.328(14) . ?
C34 C39 1.556(13) . ?
C35 C36 1.336(14) . ?
C36 C37 1.469(14) . ?
C37 C38 1.327(14) . ?
C38 C39 1.409(14) . ?
C40 C41 1.542(8) . ?
C41 C47 1.356(9) 2_556 ?
C41 C42 1.410(8) . ?
C42 C43 1.326(14) . ?
C42 C47 1.409(9) . ?
C43 C44 1.41(2) . ?
C44 C45 1.39(2) . ?
C45 C46 1.42(2) . ?
C46 C47 1.401(14) . ?
C47 C41 1.356(9) 2_556 ?

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
O1 Cu1 O5 176.4(2) . . ?
O1 Cu1 N1 94.0(2) . . ?
O5 Cu1 N1 88.10(19) . . ?
O1 Cu1 N2 89.7(2) . 1_556 ?
O5 Cu1 N2 88.81(18) . 1_556 ?
N1 Cu1 N2 166.7(2) . 1_556 ?
O1 Cu1 O1W 87.4(2) . . ?
O5 Cu1 O1W 89.44(19) . . ?
N1 Cu1 O1W 98.2(2) . . ?
N2 Cu1 O1W 94.7(2) 1_556 . ?
C1 N1 C5 119.4(6) . . ?
C1 N1 Cu1 119.1(5) . . ?
C5 N1 Cu1 120.4(4) . . ?
C28 O1 Cu1 131.3(7) . . ?
N1 C1 C2 121.8(7) . . ?
O3 Cu2 O3 179.999(3) . 2_677 ?
O3 Cu2 N5 88.9(2) . . ?
O3 Cu2 N5 91.1(2) 2_677 . ?
O3 Cu2 N5 91.1(2) . 2_677 ?
O3 Cu2 N5 88.9(2) 2_677 2_677 ?
N5 Cu2 N5 179.999(3) . 2_677 ?
C17 N2 C18 118.4(5) . . ?
C17 N2 Cu1 120.4(4) . 1_554 ?
C18 N2 Cu1 121.2(4) . 1_554 ?
C3 C2 C1 119.2(8) . . ?
C6 N3 C4 123.8(6) . . ?
C33 O3 Cu2 126.4(4) . . ?
C2 C3 C4 119.2(8) . . ?
C13 N4 C14 127.0(5) . . ?
C5 C4 N3 122.8(6) . . ?
C5 C4 C3 117.4(6) . . ?
N3 C4 C3 119.8(6) . . ?
C40 O5 Cu1 109.3(4) . . ?
C19 N5 C23 119.1(7) . . ?
C19 N5 Cu2 121.2(5) . . ?
C23 N5 Cu2 119.7(5) . . ?
N1 C5 C4 123.0(6) . . ?
C24 N6 C22 125.4(6) . . ?
O7 C6 N3 120.3(6) . . ?
O7 C6 C7 124.4(7) . . ?
N3 C6 C7 115.3(6) . . ?
C6 C7 C8 108.7(6) . . ?
C6 C7 C12 113.3(6) . . ?
C8 C7 C12 109.8(7) . . ?
C9 C8 C7 109.5(7) . . ?
C10 C9 C8 113.1(8) . . ?
C11 C10 C9 109.7(7) . . ?
C11 C10 C13 111.9(7) . . ?
C9 C10 C13 109.9(7) . . ?
C10 C11 C12 112.6(7) . . ?
C11 C12 C7 110.4(7) . . ?
O8 C13 N4 121.3(6) . . ?
O8 C13 C10 122.9(6) . . ?
N4 C13 C10 115.6(6) . . ?
C18 C14 N4 125.0(6) . . ?
C18 C14 C15 117.2(6) . . ?
N4 C14 C15 117.8(6) . . ?
C14 C15 C16 118.9(6) . . ?
C17 C16 C15 118.2(7) . . ?
N2 C17 C16 123.8(6) . . ?
N2 C18 C14 123.3(6) . . ?
N5 C19 C20 123.0(9) . . ?
C19 C20 C21 117.5(10) . . ?
C22 C21 C20 118.9(9) . . ?
C21 C22 C23 118.8(6) . . ?
C21 C22 N6 116.3(6) . . ?
C23 C22 N6 124.9(6) . . ?
N5 C23 C22 122.3(6) . . ?
O9 C24 N6 123.3(6) . . ?
O9 C24 C25 123.5(6) . . ?
N6 C24 C25 113.2(6) . . ?
C26 C25 C24 111.3(7) . . ?
C26 C25 C27 110.4(7) . 2_676 ?
C24 C25 C27 108.4(6) . 2_676 ?
C25 C26 C27 113.4(8) . . ?
C26 C27 C25 109.5(7) . 2_676 ?
O1 C28 O2 120.0(10) . . ?
O1 C28 C29 123.7(9) . . ?
O2 C28 C29 114.9(9) . . ?
C30 C29 C39 128.7(9) . . ?
C30 C29 C28 119.6(9) . . ?
C39 C29 C28 111.6(8) . . ?
C29 C30 C31 116.7(11) . . ?
C30 C31 C32 124.1(11) . . ?
C34 C32 C31 123.7(8) . . ?
C34 C32 C33 120.9(7) . . ?
C31 C32 C33 115.4(8) . . ?
O3 C33 O4 124.3(6) . . ?
O3 C33 C32 117.1(6) . . ?
O4 C33 C32 118.5(6) . . ?
C35 C34 C32 123.3(8) . . ?
C35 C34 C39 126.1(8) . . ?
C32 C34 C39 110.6(8) . . ?
C34 C35 C36 116.8(11) . . ?
C35 C36 C37 121.3(12) . . ?
C38 C37 C36 122.1(9) . . ?
C37 C38 C39 121.6(11) . . ?
C38 C39 C29 132.3(10) . . ?
C38 C39 C34 111.8(10) . . ?
C29 C39 C34 115.9(8) . . ?
O6 C40 O5 125.0(6) . . ?
O6 C40 C41 117.8(5) . . ?
O5 C40 C41 117.2(5) . . ?
C47 C41 C42 120.5(6) 2_556 . ?
C47 C41 C40 119.1(5) 2_556 . ?
C42 C41 C40 120.4(6) . . ?
C43 C42 C47 118.5(8) . . ?
C43 C42 C41 121.8(8) . . ?
C47 C42 C41 119.8(6) . . ?
C42 C43 C44 121.9(13) . . ?
C45 C44 C43 120.9(16) . . ?
C44 C45 C46 118.3(16) . . ?
C47 C46 C45 118.3(12) . . ?
C41 C47 C46 118.1(8) 2_556 . ?
C41 C47 C42 119.7(6) 2_556 . ?
C46 C47 C42 122.2(8) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        28.56
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         2.893
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.163
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cu_MOF_2
_database_code_depnum_ccdc_archive 'CCDC 2377226'
_audit_update_record             
;
2024-08-13 deposited with the CCDC.	2025-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H32 Cu3 N4 O12'
_chemical_formula_weight         951.32

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.6620(13)
_cell_length_b                   6.5261(5)
_cell_length_c                   19.8923(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.472(3)
_cell_angle_gamma                90.00
_cell_volume                     1949.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    31723
_cell_measurement_theta_min      1.95
_cell_measurement_theta_max      28.31

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             966
_exptl_absorpt_coefficient_mu    1.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30109
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         28.31
_reflns_number_total             4850
_reflns_number_gt                3434
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0593P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4850
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1183
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.0000 0.5000 0.02388(16) Uani 1 2 d S . .
O1 O 0.0435(2) 0.0514(4) 0.59923(12) 0.0449(8) Uani 1 1 d . . .
N1 N -0.16387(19) 0.5642(4) 0.57378(14) 0.0264(6) Uani 1 1 d . . .
C1 C -0.1819(3) 0.4741(7) 0.6290(2) 0.0456(11) Uani 1 1 d . . .
H1A H -0.1526 0.3538 0.6473 0.055 Uiso 1 1 calc R . .
Cu2 Cu -0.08294(3) 0.43181(6) 0.523903(19) 0.02043(12) Uani 1 1 d . . .
O2 O -0.00265(16) 0.3657(4) 0.61643(11) 0.0285(5) Uani 1 1 d . . .
N2 N -0.3095(2) 1.0073(5) 0.54317(18) 0.0409(9) Uani 1 1 d . . .
H2B H -0.2859 1.0624 0.5134 0.049 Uiso 1 1 calc R . .
C2 C -0.2431(4) 0.5578(8) 0.6588(3) 0.0638(16) Uani 1 1 d . . .
H2A H -0.2543 0.4938 0.6972 0.077 Uiso 1 1 calc R . .
O3 O -0.17048(16) 0.4776(4) 0.43295(12) 0.0282(5) Uani 1 1 d . . .
C3 C -0.2880(3) 0.7339(8) 0.6328(2) 0.0584(14) Uani 1 1 d . . .
H3A H -0.3300 0.7891 0.6526 0.070 Uiso 1 1 calc R . .
O4 O -0.21077(17) 0.1671(4) 0.45752(12) 0.0344(6) Uani 1 1 d . . .
C4 C -0.2690(3) 0.8282(6) 0.5758(2) 0.0348(9) Uani 1 1 d . . .
O5 O -0.4200(3) 1.0444(6) 0.5942(3) 0.0970(17) Uani 1 1 d . . .
C5 C -0.2060(2) 0.7366(5) 0.54874(17) 0.0269(7) Uani 1 1 d . . .
H5A H -0.1926 0.7993 0.5110 0.032 Uiso 1 1 calc R . .
O6 O -0.00659(15) 0.2846(3) 0.47700(11) 0.0212(5) Uani 1 1 d . . .
H6A H -0.0335 0.3014 0.4338 0.025 Uiso 1 1 d R . .
C6 C -0.3817(3) 1.1042(7) 0.5531(3) 0.0525(12) Uani 1 1 d . . .
C7 C -0.4108(3) 1.2897(7) 0.5068(3) 0.0523(12) Uani 1 1 d . . .
H7A H -0.3604 1.3812 0.5127 0.063 Uiso 1 1 calc R . .
H7B H -0.4293 1.2459 0.4582 0.063 Uiso 1 1 calc R . .
C8 C -0.4863(3) 1.4054(7) 0.5227(3) 0.0539(13) Uani 1 1 d . . .
H8A H -0.4684 1.4461 0.5716 0.065 Uiso 1 1 calc R . .
H8B H -0.5372 1.3150 0.5155 0.065 Uiso 1 1 calc R . .
C10 C 0.0417(2) 0.2070(5) 0.63620(16) 0.0239(7) Uani 1 1 d . . .
C11 C -0.4019(2) 0.3012(5) 0.21072(15) 0.0231(7) Uani 1 1 d . . .
C12 C -0.3438(2) 0.1459(5) 0.23606(17) 0.0263(7) Uani 1 1 d . . .
H12A H -0.3426 0.0334 0.2077 0.032 Uiso 1 1 calc R . .
C13 C -0.2861(2) 0.1522(5) 0.30399(17) 0.0274(7) Uani 1 1 d . . .
H13A H -0.2465 0.0448 0.3201 0.033 Uiso 1 1 calc R . .
C14 C -0.2873(2) 0.3157(5) 0.34726(15) 0.0214(7) Uani 1 1 d . . .
C15 C -0.2193(2) 0.3180(5) 0.41780(16) 0.0241(7) Uani 1 1 d . . .
C16 C -0.3492(2) 0.4786(5) 0.32366(16) 0.0220(7) Uani 1 1 d . . .
C17 C -0.3561(2) 0.6465(6) 0.36747(18) 0.0325(8) Uani 1 1 d . . .
H17A H -0.3169 0.6553 0.4123 0.039 Uiso 1 1 calc R . .
C18 C -0.4186(3) 0.7937(6) 0.3449(2) 0.0387(10) Uani 1 1 d . . .
H18A H -0.4219 0.9023 0.3744 0.046 Uiso 1 1 calc R . .
C19 C -0.4782(3) 0.7842(6) 0.2780(2) 0.0409(10) Uani 1 1 d . . .
H19A H -0.5218 0.8843 0.2635 0.049 Uiso 1 1 calc R . .
C20 C -0.4726(2) 0.6274(6) 0.23376(18) 0.0334(8) Uani 1 1 d . . .
H20A H -0.5116 0.6246 0.1887 0.040 Uiso 1 1 calc R . .
C21 C -0.4088(2) 0.4697(5) 0.25505(16) 0.0223(7) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O6 1.908(2) . ?
Cu1 O6 1.908(2) 3_556 ?
Cu1 O1 1.926(2) 3_556 ?
Cu1 O1 1.926(2) . ?
O1 C10 1.259(4) . ?
N1 C5 1.328(4) . ?
N1 C1 1.345(5) . ?
N1 Cu2 2.013(3) . ?
C1 C2 1.374(6) . ?
Cu2 O3 1.959(2) . ?
Cu2 O2 1.960(2) . ?
Cu2 O6 1.964(2) . ?
Cu2 O6 2.325(2) 3_566 ?
O2 C10 1.247(4) . ?
N2 C6 1.359(5) . ?
N2 C4 1.398(5) . ?
C2 C3 1.369(6) . ?
O3 C15 1.277(4) . ?
C3 C4 1.394(5) . ?
O4 C15 1.246(4) . ?
C4 C5 1.385(5) . ?
O5 C6 1.207(5) . ?
O6 Cu2 2.325(2) 3_566 ?
C6 C7 1.511(6) . ?
C7 C8 1.510(5) . ?
C8 C8 1.518(8) 3_486 ?
C10 C11 1.496(4) 4_666 ?
C11 C12 1.359(5) . ?
C11 C21 1.433(4) . ?
C11 C10 1.496(4) 4_565 ?
C12 C13 1.397(4) . ?
C13 C14 1.374(5) . ?
C14 C16 1.425(4) . ?
C14 C15 1.502(4) . ?
C16 C21 1.420(4) . ?
C16 C17 1.423(5) . ?
C17 C18 1.355(5) . ?
C18 C19 1.393(5) . ?
C19 C20 1.369(5) . ?
C20 C21 1.413(5) . ?

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
O6 Cu1 O6 180.0 . 3_556 ?
O6 Cu1 O1 86.82(10) . 3_556 ?
O6 Cu1 O1 93.18(10) 3_556 3_556 ?
O6 Cu1 O1 93.18(10) . . ?
O6 Cu1 O1 86.82(10) 3_556 . ?
O1 Cu1 O1 179.998(1) 3_556 . ?
C10 O1 Cu1 132.8(2) . . ?
C5 N1 C1 118.6(3) . . ?
C5 N1 Cu2 119.6(2) . . ?
C1 N1 Cu2 121.5(2) . . ?
N1 C1 C2 120.8(4) . . ?
O3 Cu2 O2 174.65(11) . . ?
O3 Cu2 O6 89.83(9) . . ?
O2 Cu2 O6 91.35(9) . . ?
O3 Cu2 N1 90.92(11) . . ?
O2 Cu2 N1 87.57(10) . . ?
O6 Cu2 N1 176.12(11) . . ?
O3 Cu2 O6 97.88(9) . 3_566 ?
O2 Cu2 O6 87.41(9) . 3_566 ?
O6 Cu2 O6 86.34(8) . 3_566 ?
N1 Cu2 O6 97.33(10) . 3_566 ?
C10 O2 Cu2 129.1(2) . . ?
C6 N2 C4 127.5(3) . . ?
C3 C2 C1 121.1(4) . . ?
C15 O3 Cu2 108.0(2) . . ?
C2 C3 C4 118.2(4) . . ?
C5 C4 C3 117.7(4) . . ?
C5 C4 N2 117.4(3) . . ?
C3 C4 N2 125.0(3) . . ?
N1 C5 C4 123.6(3) . . ?
Cu1 O6 Cu2 111.17(11) . . ?
Cu1 O6 Cu2 141.70(11) . 3_566 ?
Cu2 O6 Cu2 93.66(8) . 3_566 ?
O5 C6 N2 122.8(4) . . ?
O5 C6 C7 123.4(4) . . ?
N2 C6 C7 113.8(4) . . ?
C8 C7 C6 113.0(4) . . ?
C7 C8 C8 112.9(4) . 3_486 ?
O2 C10 O1 126.1(3) . . ?
O2 C10 C11 117.5(3) . 4_666 ?
O1 C10 C11 116.4(3) . 4_666 ?
C12 C11 C21 120.2(3) . . ?
C12 C11 C10 119.1(3) . 4_565 ?
C21 C11 C10 120.7(3) . 4_565 ?
C11 C12 C13 121.2(3) . . ?
C14 C13 C12 120.6(3) . . ?
C13 C14 C16 120.1(3) . . ?
C13 C14 C15 117.5(3) . . ?
C16 C14 C15 122.4(3) . . ?
O4 C15 O3 123.1(3) . . ?
O4 C15 C14 120.3(3) . . ?
O3 C15 C14 116.6(3) . . ?
C21 C16 C17 118.5(3) . . ?
C21 C16 C14 119.1(3) . . ?
C17 C16 C14 122.3(3) . . ?
C18 C17 C16 121.1(3) . . ?
C17 C18 C19 120.7(4) . . ?
C20 C19 C18 120.0(4) . . ?
C19 C20 C21 121.4(3) . . ?
C20 C21 C16 118.3(3) . . ?
C20 C21 C11 123.0(3) . . ?
C16 C21 C11 118.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.179



