# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_c2m
_database_code_depnum_ccdc_archive 'CCDC 2189425'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2023-01-31 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_c2m                 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.894 Why?  
RESPONSE: The restricted goniometer geometry does not allowed to collect
the full set of reflections
;
_vrf_PLAT242_c2m                 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N1 Check 
RESPONSE: Ueq of N1 has a smaller value as expected because of twinning problem
in the crystal structure
;
_vrf_PLAT602_c2m                 
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Disordered solvent moleucles could not be located in the pores of the MOF
;
_vrf_PLAT939_c2m                 
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S .    1510.93 Check 
RESPONSE: The weighting scheme was optimized manually
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-8(Cu)-DMF
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H24 Cu2 N2 O8'
_chemical_formula_weight         667.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 '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 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.1510 1.8940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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.
;

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

_cell_length_a                   18.510(4)
_cell_length_b                   18.370(4)
_cell_length_c                   9.6800(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.31(3)
_cell_angle_gamma                90
_cell_volume                     3271.5(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    629
_cell_measurement_theta_min      6.5
_cell_measurement_theta_max      23.6

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.678
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.250
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.8939
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.3'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'

_diffrn_reflns_number            7396
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.636
_diffrn_reflns_theta_max         31.701
_diffrn_reflns_theta_full        31.701
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measured_fraction_theta_full 0.894
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_Laue_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_point_group_measured_fraction_full 0.894
_reflns_number_total             2593
_reflns_number_gt                2488
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_cell_refinement       'XDSAPP 2.0 Sparta et al., 2016'
_computing_data_reduction        'XDSAPP 2.0 Sparta et al., 2016'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.3800P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2593
_refine_ls_number_parameters     109
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.1056
_refine_ls_wR_factor_ref         0.3751
_refine_ls_wR_factor_gt          0.3546
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002

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 0.49930(4) 0.500000 0.63815(8) 0.0700(19) Uani 1 2 d S T P A .
N1 N 0.5004(2) 0.500000 0.8688(6) 0.070(2) Uani 1 2 d S T P . .
O1 O 0.4239(2) 0.4242(2) 0.5991(5) 0.091(2) Uani 1 1 d . . . . .
O2 O 0.4250(2) 0.4243(2) 0.3670(5) 0.093(2) Uani 1 1 d . . . . .
C6 C 0.1829(4) 0.1824(5) 0.4206(7) 0.104(3) Uani 1 1 d . . . . .
H6A H 0.166046 0.164862 0.332865 0.125 Uiso 1 1 calc R U . . .
C1 C 0.4023(3) 0.4028(2) 0.4789(6) 0.081(2) Uani 1 1 d . . . . .
C5 C 0.2361(4) 0.2361(4) 0.4333(8) 0.100(2) Uani 1 1 d . . . . .
C2 C 0.3452(3) 0.3450(3) 0.4657(6) 0.089(2) Uani 1 1 d . . . . .
C3 C 0.3178(5) 0.3185(6) 0.3330(8) 0.128(4) Uani 1 1 d . . . . .
H3A H 0.334947 0.337792 0.254051 0.153 Uiso 1 1 calc R U . . .
C4 C 0.2675(6) 0.2661(6) 0.3199(9) 0.136(4) Uani 1 1 d . . . . .
H4A H 0.252489 0.248413 0.231367 0.163 Uiso 1 1 calc R U . . .
C10 C 0.5053(16) 0.424(3) 0.9236(11) 0.288(15) Uani 0.5 1 d D U P A 1
H10A H 0.552519 0.403468 0.911109 0.346 Uiso 0.5 1 calc R U P A 1
H10B H 0.468348 0.393936 0.872504 0.346 Uiso 0.5 1 calc R U P A 1
C11 C 0.5669(11) 0.500000 0.9323(14) 0.284(15) Uani 1 2 d DS TU P A 2
H11A H 0.592373 0.542679 0.903920 0.340 Uiso 0.5 1 calc R U P A 2
H11B H 0.592373 0.457321 0.903920 0.340 Uiso 0.5 1 calc R U P A 2
C12 C 0.4316(11) 0.500000 0.9106(14) 0.285(15) Uani 1 2 d S TU P A 2
H12A H 0.405575 0.457316 0.873148 0.342 Uiso 0.5 1 calc R U P A 2
H12B H 0.405575 0.542684 0.873149 0.342 Uiso 0.5 1 calc R U P A 2


_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 O2 1.978(4) 5_666 ?
Cu1 O2 1.978(4) 2_656 ?
Cu1 O1 1.979(4) 6_565 ?
Cu1 O1 1.979(4) . ?
Cu1 N1 2.231(6) . ?
Cu1 Cu1 2.6776(16) 5_666 ?
N1 C11 1.31(2) . ?
N1 C12 1.38(2) . ?
N1 C10 1.49(6) 6_565 ?
N1 C10 1.49(6) . ?
O1 C1 1.251(7) . ?
O2 C1 1.268(7) . ?
C6 C2 1.364(9) 7_556 ?
C6 C5 1.390(11) . ?
C6 H6A 0.9300 . ?
C1 C2 1.494(7) . ?
C5 C4 1.409(12) . ?
C5 C5 1.430(15) 7_556 ?
C2 C3 1.414(9) . ?
C3 C4 1.335(12) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C10 C10 1.514(17) 2_657 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.518(13) 5_667 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?

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 O2 89.3(3) 5_666 2_656 ?
O2 Cu1 O1 89.2(2) 5_666 6_565 ?
O2 Cu1 O1 167.6(2) 2_656 6_565 ?
O2 Cu1 O1 167.6(2) 5_666 . ?
O2 Cu1 O1 89.2(2) 2_656 . ?
O1 Cu1 O1 89.5(3) 6_565 . ?
O2 Cu1 N1 95.53(16) 5_666 . ?
O2 Cu1 N1 95.53(16) 2_656 . ?
O1 Cu1 N1 96.89(17) 6_565 . ?
O1 Cu1 N1 96.89(17) . . ?
O2 Cu1 Cu1 83.70(14) 5_666 5_666 ?
O2 Cu1 Cu1 83.70(14) 2_656 5_666 ?
O1 Cu1 Cu1 83.87(14) 6_565 5_666 ?
O1 Cu1 Cu1 83.88(14) . 5_666 ?
N1 Cu1 Cu1 178.92(10) . 5_666 ?
C11 N1 C12 135.3(8) . . ?
C10 N1 C10 139(2) 6_565 . ?
C11 N1 Cu1 111.9(8) . . ?
C12 N1 Cu1 112.7(7) . . ?
C10 N1 Cu1 110.4(9) 6_565 . ?
C10 N1 Cu1 110.4(9) . . ?
C1 O1 Cu1 123.0(4) . . ?
C1 O2 Cu1 122.9(4) . 5_666 ?
C2 C6 C5 121.3(7) 7_556 . ?
C2 C6 H6A 119.3 7_556 . ?
C5 C6 H6A 119.3 . . ?
O1 C1 O2 126.5(5) . . ?
O1 C1 C2 117.0(5) . . ?
O2 C1 C2 116.5(5) . . ?
C6 C5 C4 123.9(8) . . ?
C6 C5 C5 120.9(9) . 7_556 ?
C4 C5 C5 115.2(9) . 7_556 ?
C6 C2 C3 118.4(6) 7_556 . ?
C6 C2 C1 121.5(6) 7_556 . ?
C3 C2 C1 120.2(6) . . ?
C4 C3 C2 120.8(8) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 123.4(9) . . ?
C3 C4 H4A 118.3 . . ?
C5 C4 H4A 118.3 . . ?
N1 C10 C10 109.7(10) . 2_657 ?
N1 C10 H10A 109.7 . . ?
C10 C10 H10A 109.7 2_657 . ?
N1 C10 H10B 109.7 . . ?
C10 C10 H10B 109.7 2_657 . ?
H10A C10 H10B 108.2 . . ?
N1 C11 C12 112.4(15) . 5_667 ?
N1 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 5_667 . ?
N1 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 5_667 . ?
H11A C11 H11B 107.9 . . ?
N1 C12 C11 112.3(15) . 5_667 ?
N1 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 5_667 . ?
N1 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 5_667 . ?
H12A C12 H12B 107.9 . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 O2 1.3(9) . . . . ?
Cu1 O1 C1 C2 179.8(3) . . . . ?
Cu1 O2 C1 O1 -1.2(9) 5_666 . . . ?
Cu1 O2 C1 C2 -179.7(3) 5_666 . . . ?
C2 C6 C5 C4 179.4(10) 7_556 . . . ?
C2 C6 C5 C5 0.8(16) 7_556 . . 7_556 ?
O1 C1 C2 C6 0.9(8) . . . 7_556 ?
O2 C1 C2 C6 179.6(6) . . . 7_556 ?
O1 C1 C2 C3 179.6(7) . . . . ?
O2 C1 C2 C3 -1.7(9) . . . . ?
C6 C2 C3 C4 -2.3(16) 7_556 . . . ?
C1 C2 C3 C4 179.0(9) . . . . ?
C2 C3 C4 C5 3.0(19) . . . . ?
C6 C5 C4 C3 178.9(8) . . . . ?
C5 C5 C4 C3 -2(2) 7_556 . . . ?
C10 N1 C10 C10 18(6) 6_565 . . 2_657 ?
Cu1 N1 C10 C10 -172(2) . . . 2_657 ?
C12 N1 C11 C12 0.000(4) . . . 5_667 ?
Cu1 N1 C11 C12 180.000(3) . . . 5_667 ?
C11 N1 C12 C11 0.000(4) . . . 5_667 ?
Cu1 N1 C12 C11 180.000(3) . . . 5_667 ?

_refine_diff_density_max         0.180
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.028



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
